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


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Zheng, Hegen'
_publ_contact_author_email       zhenghg@nju.edu.cn

_publ_section_title              
;
Isomorphic coordination polymers of cobalt(II), zinc(II)
with a flexible ligand of cis, cis, cis-1, 2, 3,
4-cyclopentanetetracarboxylic acid and their molecular
alloy: crystal structures, thermal decomposition mechanisms
and magnetic properties
;
loop_
_publ_author_name
'Liangfang Huang'
'Changchun Ji'
'Zhenzhong Lu'
'Xiaoqiang Yao'
;
Jinsong Hu
;
'Hegen Zheng'

# Attachment '- 1.cif'

data_90402fm
_database_code_depnum_ccdc_archive 'CCDC 793234'
#TrackingRef '- 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 Co4 O27'
_chemical_formula_sum            'C18 H34 Co4 O27'
_chemical_formula_weight         918.17

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'
Co Co 0.3494 0.9721 '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 '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.2406(17)
_cell_length_b                   9.5665(17)
_cell_length_c                   9.8746(18)
_cell_angle_alpha                66.661(3)
_cell_angle_beta                 80.464(3)
_cell_angle_gamma                67.465(3)
_cell_volume                     740.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2107
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             466
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3724
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2568
_reflns_number_gt                2247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0887P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2568
_refine_ls_number_parameters     229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003

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
C8 C 0.4867(4) 0.4677(5) 0.7760(4) 0.0236(9) Uani 1 1 d . . .
Co1 Co 1.21158(6) 0.60861(7) 0.68788(6) 0.0259(2) Uani 1 1 d U . .
Co2 Co 1.0000 0.5000 0.5000 0.0201(2) Uani 1 2 d S . .
Co3 Co 0.5000 0.0000 0.5000 0.0247(2) Uani 1 2 d S . .
O6 O 1.4030(3) 0.6058(3) 0.7812(3) 0.0312(7) Uani 1 1 d . . .
O3 O 0.9960(3) 0.5688(3) 0.6750(3) 0.0269(6) Uani 1 1 d . . .
O2 O 1.0981(3) 0.2586(3) 0.6310(3) 0.0306(7) Uani 1 1 d . . .
C2 C 0.9217(4) 0.2297(5) 0.8425(4) 0.0217(8) Uani 1 1 d . . .
H2 H 0.9280 0.1401 0.9375 0.026 Uiso 1 1 calc R . .
O4 O 1.1269(3) 0.4451(4) 0.8761(3) 0.0320(7) Uani 1 1 d U . .
O1 O 1.1494(4) 0.0207(4) 0.8092(4) 0.0410(8) Uani 1 1 d . . .
C5 C 0.7281(4) 0.4910(5) 0.8483(5) 0.0251(9) Uani 1 1 d . . .
H5A H 0.6831 0.5352 0.9250 0.030 Uiso 1 1 calc R . .
H5B H 0.7189 0.5801 0.7542 0.030 Uiso 1 1 calc R . .
O5 O 1.4337(3) 0.4016(4) 0.7214(4) 0.0392(8) Uani 1 1 d . . .
C6 C 0.9005(4) 0.3807(5) 0.8803(4) 0.0222(8) Uani 1 1 d . . .
H6 H 0.9139 0.3419 0.9870 0.027 Uiso 1 1 calc R . .
C7 C 1.0127(4) 0.4679(5) 0.8071(4) 0.0229(9) Uani 1 1 d . . .
C4 C 0.6464(4) 0.3802(5) 0.8452(4) 0.0216(8) Uani 1 1 d . . .
H4 H 0.6322 0.3132 0.9478 0.026 Uiso 1 1 calc R . .
C1 C 1.0673(5) 0.1676(5) 0.7548(4) 0.0241(9) Uani 1 1 d . . .
C3 C 0.7648(4) 0.2668(5) 0.7725(4) 0.0224(8) Uani 1 1 d . . .
H3 H 0.7421 0.1666 0.8026 0.027 Uiso 1 1 calc R . .
O11 O 0.4476(4) -0.1112(4) 0.7209(3) 0.0366(7) Uani 1 1 d . . .
H11A H 0.5336 -0.1510 0.7657 0.044 Uiso 1 1 d R . .
H11 H 0.4240 -0.1892 0.7312 0.055 Uiso 1 1 d R . .
O7 O 1.2482(4) 0.7292(4) 0.4680(3) 0.0366(8) Uani 1 1 d . . .
O9 O 1.2205(3) 0.5171(4) 0.4546(3) 0.0300(7) Uani 1 1 d . . .
O8 O 1.0652(4) 0.8174(4) 0.7222(4) 0.0447(8) Uani 1 1 d . . .
H8A H 1.0451 0.8669 0.6308 0.054 Uiso 1 1 d R . .
H8 H 1.1165 0.8723 0.7187 0.067 Uiso 1 1 d R . .
C9 C 0.7650(4) 0.3457(5) 0.6058(5) 0.0249(9) Uani 1 1 d . . .
O10 O 0.4669(4) 0.2027(4) 0.5479(4) 0.0452(9) Uani 1 1 d . . .
H10B H 0.5235 0.1884 0.6153 0.054 Uiso 1 1 d R . .
H10A H 0.4833 0.2623 0.4608 0.054 Uiso 1 1 d R . .
O12 O 0.2648(4) 0.0839(5) 0.4525(4) 0.0465(9) Uani 1 1 d . . .
H12A H 0.2604 0.1540 0.3656 0.056 Uiso 1 1 d R . .
H12 H 0.2132 0.1396 0.5010 0.070 Uiso 1 1 d R . .
O13 O 0.7778(4) 0.8325(5) 0.8617(4) 0.0568(10) Uani 1 1 d . . .
H13A H 0.7992 0.8277 0.9442 0.085 Uiso 1 1 d R . .
H13B H 0.8126 0.8996 0.7922 0.085 Uiso 1 1 d R . .
O14 O 0.4961(14) 0.0513(13) 0.9125(14) 0.115(5) Uani 0.50 1 d P . .
H14A H 0.5000 -0.0003 1.0001 0.138 Uiso 1 2 d SR . .
H14B H 0.4398 0.1501 0.8971 0.138 Uiso 0.50 1 d 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
C8 0.0175(19) 0.027(2) 0.024(2) -0.0069(17) 0.0016(16) -0.0087(17)
Co1 0.0173(3) 0.0261(3) 0.0324(4) -0.0100(3) -0.0016(2) -0.0059(2)
Co2 0.0190(4) 0.0190(4) 0.0197(4) -0.0053(3) -0.0011(3) -0.0053(3)
Co3 0.0192(4) 0.0211(4) 0.0326(5) -0.0126(3) -0.0021(3) -0.0023(3)
O6 0.0211(14) 0.0260(16) 0.0455(19) -0.0157(14) -0.0064(13) -0.0021(13)
O3 0.0283(15) 0.0307(16) 0.0257(16) -0.0124(13) 0.0022(12) -0.0132(13)
O2 0.0265(15) 0.0230(15) 0.0251(16) -0.0028(13) 0.0046(12) 0.0010(12)
C2 0.0201(19) 0.018(2) 0.020(2) -0.0014(16) 0.0000(15) -0.0057(16)
O4 0.0220(15) 0.0352(17) 0.0371(16) -0.0089(12) -0.0062(12) -0.0106(12)
O1 0.0398(18) 0.0204(16) 0.0380(19) -0.0006(14) 0.0048(15) 0.0023(14)
C5 0.0157(19) 0.028(2) 0.030(2) -0.0132(18) 0.0004(16) -0.0039(17)
O5 0.0247(16) 0.0398(19) 0.060(2) -0.0289(17) -0.0101(15) -0.0033(14)
C6 0.0193(19) 0.027(2) 0.0190(19) -0.0090(17) -0.0006(15) -0.0059(17)
C7 0.0189(19) 0.023(2) 0.027(2) -0.0153(18) 0.0022(16) -0.0029(16)
C4 0.0178(19) 0.024(2) 0.0191(19) -0.0063(16) 0.0008(15) -0.0058(16)
C1 0.023(2) 0.021(2) 0.027(2) -0.0077(17) -0.0012(16) -0.0058(17)
C3 0.0183(19) 0.0178(19) 0.030(2) -0.0068(16) 0.0000(16) -0.0071(16)
O11 0.0403(18) 0.0290(16) 0.0397(19) -0.0130(14) 0.0027(14) -0.0123(14)
O7 0.0348(17) 0.050(2) 0.0328(17) -0.0234(16) 0.0013(13) -0.0150(15)
O9 0.0204(15) 0.0324(17) 0.0281(16) -0.0005(13) -0.0012(12) -0.0104(13)
O8 0.0407(19) 0.0370(18) 0.061(2) -0.0263(17) -0.0040(16) -0.0084(15)
C9 0.0124(18) 0.037(2) 0.025(2) -0.0138(19) -0.0008(15) -0.0049(17)
O10 0.059(2) 0.0313(18) 0.049(2) -0.0199(16) -0.0037(17) -0.0139(17)
O12 0.0255(17) 0.056(2) 0.053(2) -0.0268(18) -0.0074(15) 0.0002(16)
O13 0.061(2) 0.057(2) 0.048(2) -0.0090(19) -0.0099(19) -0.023(2)
O14 0.111(9) 0.070(8) 0.163(13) -0.030(7) -0.047(9) -0.027(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
C8 O5 1.235(5) 1_455 ?
C8 O6 1.267(5) 1_455 ?
C8 C4 1.510(5) . ?
C8 Co1 2.493(4) 1_455 ?
Co1 O7 2.056(3) . ?
Co1 O8 2.061(3) . ?
Co1 O6 2.113(3) . ?
Co1 O4 2.161(3) . ?
Co1 O3 2.198(3) . ?
Co1 O5 2.198(3) . ?
Co1 C8 2.493(4) 1_655 ?
Co2 O2 2.060(3) . ?
Co2 O2 2.060(3) 2_766 ?
Co2 O9 2.067(3) 2_766 ?
Co2 O9 2.067(3) . ?
Co2 O3 2.069(3) . ?
Co2 O3 2.069(3) 2_766 ?
Co3 O12 2.071(3) 2_656 ?
Co3 O12 2.071(3) . ?
Co3 O10 2.074(3) 2_656 ?
Co3 O10 2.074(3) . ?
Co3 O11 2.081(3) 2_656 ?
Co3 O11 2.081(3) . ?
O6 C8 1.267(5) 1_655 ?
O3 C7 1.270(5) . ?
O2 C1 1.251(5) . ?
C2 C1 1.523(5) . ?
C2 C3 1.565(5) . ?
C2 C6 1.566(5) . ?
C2 H2 0.9800 . ?
O4 C7 1.253(5) . ?
O1 C1 1.248(5) . ?
C5 C4 1.530(6) . ?
C5 C6 1.538(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O5 C8 1.235(5) 1_655 ?
C6 C7 1.494(6) . ?
C6 H6 0.9800 . ?
C4 C3 1.528(5) . ?
C4 H4 0.9800 . ?
C3 C9 1.515(6) . ?
C3 H3 0.9800 . ?
O11 H11A 0.8501 . ?
O11 H11 0.8200 . ?
O7 C9 1.253(5) 2_766 ?
O9 C9 1.260(5) 2_766 ?
O8 H8A 0.8499 . ?
O8 H8 0.8201 . ?
C9 O7 1.253(5) 2_766 ?
C9 O9 1.260(5) 2_766 ?
O10 H10B 0.8501 . ?
O10 H10A 0.8500 . ?
O12 H12A 0.8501 . ?
O12 H12 0.8200 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 O14 1.61(2) 2_657 ?
O14 H14A 0.8071 . ?
O14 H14B 0.8501 . ?

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
O5 C8 O6 119.7(4) 1_455 1_455 ?
O5 C8 C4 120.4(4) 1_455 . ?
O6 C8 C4 119.8(3) 1_455 . ?
O5 C8 Co1 61.8(2) 1_455 1_455 ?
O6 C8 Co1 57.92(19) 1_455 1_455 ?
C4 C8 Co1 174.1(3) . 1_455 ?
O7 Co1 O8 93.86(14) . . ?
O7 Co1 O6 100.56(13) . . ?
O8 Co1 O6 91.93(12) . . ?
O7 Co1 O4 156.44(12) . . ?
O8 Co1 O4 95.47(13) . . ?
O6 Co1 O4 100.69(12) . . ?
O7 Co1 O3 100.02(11) . . ?
O8 Co1 O3 85.85(12) . . ?
O6 Co1 O3 159.40(12) . . ?
O4 Co1 O3 59.26(11) . . ?
O7 Co1 O5 96.65(13) . . ?
O8 Co1 O5 151.56(13) . . ?
O6 Co1 O5 60.20(11) . . ?
O4 Co1 O5 85.22(12) . . ?
O3 Co1 O5 117.97(11) . . ?
O7 Co1 C8 100.62(13) . 1_655 ?
O8 Co1 C8 122.18(13) . 1_655 ?
O6 Co1 C8 30.54(12) . 1_655 ?
O4 Co1 C8 92.60(12) . 1_655 ?
O3 Co1 C8 143.54(12) . 1_655 ?
O5 Co1 C8 29.68(12) . 1_655 ?
O2 Co2 O2 180.00(16) . 2_766 ?
O2 Co2 O9 90.09(12) . 2_766 ?
O2 Co2 O9 89.91(12) 2_766 2_766 ?
O2 Co2 O9 89.91(12) . . ?
O2 Co2 O9 90.09(12) 2_766 . ?
O9 Co2 O9 180.00(18) 2_766 . ?
O2 Co2 O3 90.65(12) . . ?
O2 Co2 O3 89.35(12) 2_766 . ?
O9 Co2 O3 94.71(12) 2_766 . ?
O9 Co2 O3 85.29(12) . . ?
O2 Co2 O3 89.35(12) . 2_766 ?
O2 Co2 O3 90.65(12) 2_766 2_766 ?
O9 Co2 O3 85.29(12) 2_766 2_766 ?
O9 Co2 O3 94.71(12) . 2_766 ?
O3 Co2 O3 180.0 . 2_766 ?
O12 Co3 O12 180.0 2_656 . ?
O12 Co3 O10 90.88(14) 2_656 2_656 ?
O12 Co3 O10 89.12(14) . 2_656 ?
O12 Co3 O10 89.12(14) 2_656 . ?
O12 Co3 O10 90.88(14) . . ?
O10 Co3 O10 180.0 2_656 . ?
O12 Co3 O11 89.26(14) 2_656 2_656 ?
O12 Co3 O11 90.74(14) . 2_656 ?
O10 Co3 O11 87.22(13) 2_656 2_656 ?
O10 Co3 O11 92.78(13) . 2_656 ?
O12 Co3 O11 90.74(14) 2_656 . ?
O12 Co3 O11 89.26(14) . . ?
O10 Co3 O11 92.78(13) 2_656 . ?
O10 Co3 O11 87.22(13) . . ?
O11 Co3 O11 180.0 2_656 . ?
C8 O6 Co1 91.5(2) 1_655 . ?
C7 O3 Co2 121.7(2) . . ?
C7 O3 Co1 90.6(2) . . ?
Co2 O3 Co1 112.75(12) . . ?
C1 O2 Co2 135.6(3) . . ?
C1 C2 C3 113.6(3) . . ?
C1 C2 C6 118.2(3) . . ?
C3 C2 C6 106.6(3) . . ?
C1 C2 H2 105.8 . . ?
C3 C2 H2 105.8 . . ?
C6 C2 H2 105.8 . . ?
C7 O4 Co1 92.8(3) . . ?
C4 C5 C6 104.9(3) . . ?
C4 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C8 O5 Co1 88.5(2) 1_655 . ?
C7 C6 C5 113.1(3) . . ?
C7 C6 C2 116.4(3) . . ?
C5 C6 C2 105.5(3) . . ?
C7 C6 H6 107.1 . . ?
C5 C6 H6 107.1 . . ?
C2 C6 H6 107.1 . . ?
O4 C7 O3 117.4(4) . . ?
O4 C7 C6 120.5(4) . . ?
O3 C7 C6 122.2(3) . . ?
C8 C4 C3 114.6(3) . . ?
C8 C4 C5 115.0(3) . . ?
C3 C4 C5 105.2(3) . . ?
C8 C4 H4 107.2 . . ?
C3 C4 H4 107.2 . . ?
C5 C4 H4 107.2 . . ?
O1 C1 O2 122.0(4) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 C2 121.1(3) . . ?
C9 C3 C4 112.2(3) . . ?
C9 C3 C2 113.4(3) . . ?
C4 C3 C2 101.6(3) . . ?
C9 C3 H3 109.8 . . ?
C4 C3 H3 109.8 . . ?
C2 C3 H3 109.8 . . ?
Co3 O11 H11A 105.4 . . ?
Co3 O11 H11 109.7 . . ?
H11A O11 H11 105.6 . . ?
C9 O7 Co1 109.4(3) 2_766 . ?
C9 O9 Co2 120.1(3) 2_766 . ?
Co1 O8 H8A 91.5 . . ?
Co1 O8 H8 109.5 . . ?
H8A O8 H8 92.0 . . ?
O7 C9 O9 121.9(4) 2_766 2_766 ?
O7 C9 C3 118.5(4) 2_766 . ?
O9 C9 C3 119.6(3) 2_766 . ?
Co3 O10 H10B 116.5 . . ?
Co3 O10 H10A 96.5 . . ?
H10B O10 H10A 116.8 . . ?
Co3 O12 H12A 102.2 . . ?
Co3 O12 H12 109.5 . . ?
H12A O12 H12 102.8 . . ?
H13A O13 H13B 109.5 . . ?
O14 O14 H14A 0.2 2_657 . ?
O14 O14 H14B 109.2 2_657 . ?
H14A O14 H14B 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O13 0.85 2.52 3.329(5) 160.3 1_545
O11 H11 O6 0.82 1.90 2.711(4) 168.7 1_445
O8 H8 O1 0.82 2.08 2.798(5) 145.8 1_565
O10 H10B O7 0.85 2.44 2.912(5) 116.0 2_766
O10 H10B O5 0.85 2.46 2.935(4) 116.0 1_455
O10 H10A O6 0.85 2.49 3.323(5) 166.4 2_766
O10 H10A O11 0.85 2.58 3.008(5) 112.0 2_656
O12 H12A O13 0.85 2.28 2.936(5) 134.6 2_666
O12 H12 O2 0.82 1.96 2.781(4) 175.4 1_455
O13 H13A O4 0.85 2.41 2.836(5) 112.0 2_767
O13 H13B O8 0.85 2.24 2.761(5) 119.3 .
O14 H14B O5 0.85 2.33 2.999(11) 136.0 1_455

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.136

# Attachment '2.cif'

data_fd
_database_code_depnum_ccdc_archive 'CCDC 793235'
#TrackingRef '2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 O27 Zn4'
_chemical_formula_sum            'C18 H34 O27 Zn4'
_chemical_formula_weight         944.01

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.2129(16)
_cell_length_b                   9.6417(16)
_cell_length_c                   9.9945(17)
_cell_angle_alpha                65.041(3)
_cell_angle_beta                 80.050(3)
_cell_angle_gamma                66.997(3)
_cell_volume                     740.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2375
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3697
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0506
_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       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2565
_reflns_number_gt                2283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0637P)^2^+0.1238P] 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         2565
_refine_ls_number_parameters     229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.006

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
C8 C 0.4881(4) 0.4667(4) 0.7777(4) 0.0266(8) Uani 1 1 d . . .
Zn1 Zn 1.21215(5) 0.61841(5) 0.68051(5) 0.02635(16) Uani 1 1 d U . .
Zn2 Zn 1.0000 0.5000 0.5000 0.02239(18) Uani 1 2 d S . .
Zn3 Zn 0.5000 0.0000 0.5000 0.02844(19) Uani 1 2 d S . .
O6 O 1.3993(3) 0.6019(3) 0.7864(3) 0.0329(6) Uani 1 1 d . . .
O3 O 0.9983(3) 0.5700(3) 0.6726(3) 0.0330(6) Uani 1 1 d . . .
O2 O 1.0986(3) 0.2593(3) 0.6328(3) 0.0306(6) Uani 1 1 d . . .
C2 C 0.9265(4) 0.2289(4) 0.8471(4) 0.0227(7) Uani 1 1 d . . .
H2 H 0.9335 0.1381 0.9432 0.027 Uiso 1 1 calc R . .
O4 O 1.1273(3) 0.4486(4) 0.8758(3) 0.0393(7) Uani 1 1 d U . .
O1 O 1.1584(4) 0.0230(4) 0.8184(4) 0.0628(11) Uani 1 1 d . . .
C5 C 0.7294(4) 0.4904(4) 0.8505(4) 0.0237(8) Uani 1 1 d . . .
H5A H 0.6844 0.5320 0.9272 0.028 Uiso 1 1 calc R . .
H5B H 0.7183 0.5823 0.7562 0.028 Uiso 1 1 calc R . .
O5 O 1.4413(3) 0.4055(4) 0.7156(4) 0.0435(7) Uani 1 1 d . . .
C6 C 0.9032(4) 0.3811(4) 0.8816(4) 0.0226(7) Uani 1 1 d . . .
H6 H 0.9181 0.3408 0.9880 0.027 Uiso 1 1 calc R . .
C7 C 1.0157(4) 0.4697(4) 0.8056(4) 0.0257(8) Uani 1 1 d . . .
C4 C 0.6481(4) 0.3801(4) 0.8482(4) 0.0229(7) Uani 1 1 d . . .
H4 H 0.6340 0.3112 0.9511 0.027 Uiso 1 1 calc R . .
C1 C 1.0733(4) 0.1680(4) 0.7608(4) 0.0264(8) Uani 1 1 d . . .
C3 C 0.7690(4) 0.2666(4) 0.7773(4) 0.0218(7) Uani 1 1 d . . .
H3 H 0.7474 0.1654 0.8095 0.026 Uiso 1 1 calc R . .
O11 O 0.4512(3) -0.1165(3) 0.7231(3) 0.0361(7) Uani 1 1 d . . .
H11A H 0.3791 -0.0502 0.7555 0.043 Uiso 1 1 d R . .
H11 H 0.4276 -0.1945 0.7335 0.054 Uiso 1 1 d R . .
O7 O 1.2386(3) 0.7304(3) 0.4603(3) 0.0302(6) Uani 1 1 d . . .
O9 O 1.2248(3) 0.5117(3) 0.4511(3) 0.0251(5) Uani 1 1 d . . .
O8 O 1.0699(4) 0.8355(4) 0.7004(4) 0.0507(8) Uani 1 1 d . . .
H8A H 1.0209 0.8134 0.7825 0.061 Uiso 1 1 d R . .
H8 H 1.1212 0.8904 0.6969 0.076 Uiso 1 1 d R . .
C9 C 0.7668(4) 0.3477(4) 0.6104(4) 0.0227(7) Uani 1 1 d . . .
O10 O 0.4761(3) 0.2014(3) 0.5455(4) 0.0413(7) Uani 1 1 d . . .
H10B H 0.5327 0.1871 0.6129 0.050 Uiso 1 1 d R . .
H10A H 0.4925 0.2610 0.4584 0.050 Uiso 1 1 d R . .
O12 O 0.2623(3) 0.0911(3) 0.4561(3) 0.0417(7) Uani 1 1 d . . .
H12A H 0.2579 0.1612 0.3692 0.050 Uiso 1 1 d R . .
H12 H 0.2106 0.1468 0.5046 0.063 Uiso 1 1 d R . .
O13 O 0.7855(4) 0.8319(5) 0.8508(4) 0.0636(10) Uani 1 1 d . . .
H13B H 0.6859 0.8666 0.8434 0.095 Uiso 1 1 d R . .
H13A H 0.8070 0.8272 0.9333 0.095 Uiso 1 1 d R . .
O14 O 0.4985(13) 0.0525(11) 0.9054(15) 0.134(5) Uani 0.50 1 d P . .
H14A H 0.5020 0.0000 1.0012 0.161 Uiso 1 2 d SR . .
H14B H 0.4423 0.1513 0.8900 0.161 Uiso 0.50 1 d 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
C8 0.0211(19) 0.036(2) 0.0224(19) -0.0098(16) 0.0065(14) -0.0148(16)
Zn1 0.0194(3) 0.0339(3) 0.0310(3) -0.0160(2) 0.00202(18) -0.01194(19)
Zn2 0.0230(3) 0.0222(3) 0.0215(3) -0.0075(2) 0.0027(2) -0.0100(2)
Zn3 0.0199(3) 0.0281(3) 0.0370(4) -0.0151(3) -0.0003(3) -0.0055(2)
O6 0.0221(14) 0.0303(14) 0.0427(16) -0.0147(12) -0.0006(11) -0.0051(11)
O3 0.0440(17) 0.0375(15) 0.0274(15) -0.0152(12) 0.0101(12) -0.0261(13)
O2 0.0270(14) 0.0227(13) 0.0272(14) -0.0049(11) 0.0079(11) -0.0027(11)
C2 0.0227(18) 0.0210(17) 0.0202(18) -0.0044(14) 0.0015(14) -0.0082(14)
O4 0.0246(14) 0.0516(17) 0.0463(17) -0.0170(13) -0.0013(12) -0.0203(12)
O1 0.050(2) 0.0353(17) 0.047(2) 0.0028(15) 0.0189(16) 0.0128(15)
C5 0.0175(18) 0.0287(18) 0.0275(19) -0.0150(15) 0.0036(14) -0.0078(14)
O5 0.0263(15) 0.0581(19) 0.060(2) -0.0367(16) -0.0040(14) -0.0122(13)
C6 0.0192(18) 0.0293(18) 0.0206(18) -0.0115(15) 0.0003(13) -0.0082(14)
C7 0.0216(19) 0.0295(19) 0.030(2) -0.0199(17) 0.0074(15) -0.0073(15)
C4 0.0213(18) 0.0252(17) 0.0202(18) -0.0070(14) 0.0050(14) -0.0104(14)
C1 0.0222(19) 0.0220(18) 0.028(2) -0.0083(16) 0.0033(15) -0.0046(15)
C3 0.0224(18) 0.0205(16) 0.0234(18) -0.0074(14) 0.0020(14) -0.0107(14)
O11 0.0372(16) 0.0293(14) 0.0415(17) -0.0171(12) 0.0079(13) -0.0112(12)
O7 0.0318(15) 0.0380(15) 0.0297(14) -0.0186(12) 0.0053(11) -0.0178(12)
O9 0.0212(13) 0.0259(13) 0.0264(14) -0.0082(11) -0.0009(10) -0.0086(10)
O8 0.0368(17) 0.0483(18) 0.081(2) -0.0430(18) 0.0043(16) -0.0113(14)
C9 0.0135(17) 0.0280(18) 0.0286(19) -0.0141(16) 0.0020(14) -0.0070(14)
O10 0.0402(17) 0.0373(16) 0.0537(19) -0.0235(14) -0.0012(14) -0.0146(13)
O12 0.0280(15) 0.0420(16) 0.0511(19) -0.0208(14) -0.0030(13) -0.0046(12)
O13 0.055(2) 0.077(2) 0.057(2) -0.0234(19) -0.0108(17) -0.0206(18)
O14 0.104(8) 0.063(6) 0.233(15) -0.028(7) -0.066(9) -0.031(6)

_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
C8 O5 1.233(5) 1_455 ?
C8 O6 1.270(4) 1_455 ?
C8 C4 1.506(5) . ?
C8 Zn1 2.509(4) 1_455 ?
Zn1 O7 2.021(3) . ?
Zn1 O8 2.063(3) . ?
Zn1 O6 2.096(3) . ?
Zn1 O4 2.208(3) . ?
Zn1 O3 2.216(3) . ?
Zn1 O5 2.249(3) . ?
Zn1 C8 2.509(4) 1_655 ?
Zn1 C7 2.574(4) . ?
Zn2 O2 2.035(2) . ?
Zn2 O2 2.035(2) 2_766 ?
Zn2 O9 2.080(2) 2_766 ?
Zn2 O9 2.080(2) . ?
Zn2 O3 2.097(3) . ?
Zn2 O3 2.097(3) 2_766 ?
Zn3 O12 2.065(3) 2_656 ?
Zn3 O12 2.065(3) . ?
Zn3 O11 2.090(3) . ?
Zn3 O11 2.090(3) 2_656 ?
Zn3 O10 2.098(3) . ?
Zn3 O10 2.098(3) 2_656 ?
O6 C8 1.270(4) 1_655 ?
O3 C7 1.263(5) . ?
O2 C1 1.254(4) . ?
C2 C1 1.525(5) . ?
C2 C3 1.565(5) . ?
C2 C6 1.572(5) . ?
C2 H2 0.9800 . ?
O4 C7 1.247(4) . ?
O1 C1 1.233(4) . ?
C5 C4 1.530(5) . ?
C5 C6 1.532(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O5 C8 1.233(5) 1_655 ?
C6 C7 1.501(5) . ?
C6 H6 0.9800 . ?
C4 C3 1.539(5) . ?
C4 H4 0.9800 . ?
C3 C9 1.514(5) . ?
C3 H3 0.9800 . ?
O11 H11A 0.8500 . ?
O11 H11 0.8237 . ?
O7 C9 1.249(4) 2_766 ?
O9 C9 1.258(4) 2_766 ?
O8 H8A 0.8500 . ?
O8 H8 0.8238 . ?
C9 O7 1.249(4) 2_766 ?
C9 O9 1.258(4) 2_766 ?
O10 H10B 0.8547 . ?
O10 H10A 0.8434 . ?
O12 H12A 0.8417 . ?
O12 H12 0.8305 . ?
O13 H13B 0.8500 . ?
O13 H13A 0.8594 . ?
O14 O14 1.73(3) 2_657 ?
O14 H14A 0.8733 . ?
O14 H14B 0.8473 . ?

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
O5 C8 O6 120.0(3) 1_455 1_455 ?
O5 C8 C4 120.6(3) 1_455 . ?
O6 C8 C4 119.3(3) 1_455 . ?
O5 C8 Zn1 63.5(2) 1_455 1_455 ?
O6 C8 Zn1 56.54(18) 1_455 1_455 ?
C4 C8 Zn1 174.6(3) . 1_455 ?
O7 Zn1 O8 92.69(13) . . ?
O7 Zn1 O6 108.58(11) . . ?
O8 Zn1 O6 91.99(11) . . ?
O7 Zn1 O4 152.28(11) . . ?
O8 Zn1 O4 98.81(13) . . ?
O6 Zn1 O4 96.20(11) . . ?
O7 Zn1 O3 96.96(10) . . ?
O8 Zn1 O3 89.26(11) . . ?
O6 Zn1 O3 154.33(10) . . ?
O4 Zn1 O3 58.32(10) . . ?
O7 Zn1 O5 96.32(11) . . ?
O8 Zn1 O5 151.77(12) . . ?
O6 Zn1 O5 59.77(10) . . ?
O4 Zn1 O5 85.34(11) . . ?
O3 Zn1 O5 115.96(10) . . ?
O7 Zn1 C8 104.73(11) . 1_655 ?
O8 Zn1 C8 122.36(12) . 1_655 ?
O6 Zn1 C8 30.37(11) . 1_655 ?
O4 Zn1 C8 90.28(11) . 1_655 ?
O3 Zn1 C8 139.84(11) . 1_655 ?
O5 Zn1 C8 29.41(11) . 1_655 ?
O7 Zn1 C7 125.21(11) . . ?
O8 Zn1 C7 95.27(12) . . ?
O6 Zn1 C7 125.14(11) . . ?
O4 Zn1 C7 28.96(11) . . ?
O3 Zn1 C7 29.38(11) . . ?
O5 Zn1 C7 101.14(11) . . ?
C8 Zn1 C7 115.63(11) 1_655 . ?
O2 Zn2 O2 180.00(15) . 2_766 ?
O2 Zn2 O9 91.00(10) . 2_766 ?
O2 Zn2 O9 89.00(10) 2_766 2_766 ?
O2 Zn2 O9 89.00(10) . . ?
O2 Zn2 O9 91.00(10) 2_766 . ?
O9 Zn2 O9 180.0(2) 2_766 . ?
O2 Zn2 O3 91.08(11) . . ?
O2 Zn2 O3 88.92(11) 2_766 . ?
O9 Zn2 O3 94.05(10) 2_766 . ?
O9 Zn2 O3 85.95(10) . . ?
O2 Zn2 O3 88.92(11) . 2_766 ?
O2 Zn2 O3 91.08(11) 2_766 2_766 ?
O9 Zn2 O3 85.95(10) 2_766 2_766 ?
O9 Zn2 O3 94.05(10) . 2_766 ?
O3 Zn2 O3 180.000(1) . 2_766 ?
O12 Zn3 O12 180.00(18) 2_656 . ?
O12 Zn3 O11 90.68(12) 2_656 . ?
O12 Zn3 O11 89.32(12) . . ?
O12 Zn3 O11 89.32(12) 2_656 2_656 ?
O12 Zn3 O11 90.68(12) . 2_656 ?
O11 Zn3 O11 180.0 . 2_656 ?
O12 Zn3 O10 88.74(11) 2_656 . ?
O12 Zn3 O10 91.26(11) . . ?
O11 Zn3 O10 87.65(11) . . ?
O11 Zn3 O10 92.35(12) 2_656 . ?
O12 Zn3 O10 91.26(11) 2_656 2_656 ?
O12 Zn3 O10 88.74(11) . 2_656 ?
O11 Zn3 O10 92.35(12) . 2_656 ?
O11 Zn3 O10 87.65(11) 2_656 2_656 ?
O10 Zn3 O10 180.0 . 2_656 ?
C8 O6 Zn1 93.1(2) 1_655 . ?
C7 O3 Zn2 122.0(2) . . ?
C7 O3 Zn1 91.2(2) . . ?
Zn2 O3 Zn1 113.96(11) . . ?
C1 O2 Zn2 135.8(2) . . ?
C1 C2 C3 113.6(3) . . ?
C1 C2 C6 118.2(3) . . ?
C3 C2 C6 106.5(3) . . ?
C1 C2 H2 105.9 . . ?
C3 C2 H2 105.9 . . ?
C6 C2 H2 105.9 . . ?
C7 O4 Zn1 92.0(2) . . ?
C4 C5 C6 105.3(3) . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
C6 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C8 O5 Zn1 87.1(2) 1_655 . ?
C7 C6 C5 113.7(3) . . ?
C7 C6 C2 116.1(3) . . ?
C5 C6 C2 105.7(3) . . ?
C7 C6 H6 106.9 . . ?
C5 C6 H6 106.9 . . ?
C2 C6 H6 106.9 . . ?
O4 C7 O3 118.4(3) . . ?
O4 C7 C6 119.7(3) . . ?
O3 C7 C6 121.9(3) . . ?
O4 C7 Zn1 59.0(2) . . ?
O3 C7 Zn1 59.38(19) . . ?
C6 C7 Zn1 178.7(3) . . ?
C8 C4 C5 115.9(3) . . ?
C8 C4 C3 114.0(3) . . ?
C5 C4 C3 105.2(3) . . ?
C8 C4 H4 107.1 . . ?
C5 C4 H4 107.1 . . ?
C3 C4 H4 107.1 . . ?
O1 C1 O2 122.2(3) . . ?
O1 C1 C2 116.9(3) . . ?
O2 C1 C2 120.7(3) . . ?
C9 C3 C4 111.9(3) . . ?
C9 C3 C2 114.1(3) . . ?
C4 C3 C2 101.6(3) . . ?
C9 C3 H3 109.7 . . ?
C4 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
Zn3 O11 H11A 111.4 . . ?
Zn3 O11 H11 108.7 . . ?
H11A O11 H11 111.9 . . ?
C9 O7 Zn1 113.4(2) 2_766 . ?
C9 O9 Zn2 116.7(2) 2_766 . ?
Zn1 O8 H8A 108.4 . . ?
Zn1 O8 H8 111.9 . . ?
H8A O8 H8 109.3 . . ?
O7 C9 O9 122.8(3) 2_766 2_766 ?
O7 C9 C3 118.3(3) 2_766 . ?
O9 C9 C3 118.9(3) 2_766 . ?
Zn3 O10 H10B 119.1 . . ?
Zn3 O10 H10A 96.2 . . ?
H10B O10 H10A 116.8 . . ?
Zn3 O12 H12A 101.8 . . ?
Zn3 O12 H12 110.9 . . ?
H12A O12 H12 103.5 . . ?
H13B O13 H13A 108.4 . . ?
O14 O14 H14A 1.4 2_657 . ?
O14 O14 H14B 105.8 2_657 . ?
H14A O14 H14B 105.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14B O5 0.85 2.33 2.993(10) 135.4 1_455
O13 H13A O4 0.86 2.44 2.873(5) 112.1 2_767
O12 H12 O2 0.83 1.93 2.758(4) 174.9 1_455
O12 H12A O13 0.84 2.27 2.906(5) 132.4 2_666
O10 H10A O11 0.84 2.60 3.022(4) 112.5 2_656
O10 H10A O6 0.84 2.49 3.316(4) 167.8 2_766
O10 H10B O5 0.85 2.52 3.000(4) 116.8 1_455
O10 H10B O7 0.85 2.43 2.934(4) 118.6 2_766
O8 H8 O1 0.82 2.24 2.935(5) 141.9 1_565
O11 H11 O6 0.82 1.92 2.732(4) 169.6 1_445

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.105

# Attachment '3.cif'

data_saxz
_database_code_depnum_ccdc_archive 'CCDC 793236'
#TrackingRef '3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 Co2 O27 Zn2'
_chemical_formula_sum            'C18 H34 Co2 O27 Zn2'
_chemical_formula_weight         931.09

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.224(2)
_cell_length_b                   9.643(2)
_cell_length_c                   10.015(2)
_cell_angle_alpha                65.055(4)
_cell_angle_beta                 80.203(4)
_cell_angle_gamma                67.057(4)
_cell_volume                     743.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1270
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            'pale red'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3733
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2571
_reflns_number_gt                2030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0583P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2571
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003

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
C8 C -0.5118(7) 0.4668(8) 0.7776(6) 0.0301(14) Uani 1 1 d . . .
Zn1 Zn 0.21308(8) 0.61741(9) 0.68078(7) 0.0290(2) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.5000 0.0162(3) Uani 1 2 d S . .
Co3 Co 0.5000 0.0000 0.5000 0.0249(3) Uani 1 2 d S . .
O6 O 0.4000(5) 0.6019(5) 0.7870(5) 0.0353(10) Uani 1 1 d . . .
O3 O 0.0004(5) 0.5679(5) 0.6720(4) 0.0368(11) Uani 1 1 d . . .
O2 O 0.0977(5) 0.2581(5) 0.6317(4) 0.0336(10) Uani 1 1 d . . .
C2 C -0.0750(6) 0.2292(7) 0.8449(6) 0.0252(13) Uani 1 1 d . . .
H2 H -0.0677 0.1382 0.9407 0.030 Uiso 1 1 calc R . .
O4 O 0.1274(5) 0.4492(6) 0.8760(5) 0.0447(12) Uani 1 1 d . . .
O1 O 0.1577(6) 0.0226(6) 0.8173(5) 0.0652(17) Uani 1 1 d . . .
C5 C -0.2689(6) 0.4901(7) 0.8509(6) 0.0268(13) Uani 1 1 d . . .
H5A H -0.2806 0.5832 0.7577 0.032 Uiso 1 1 calc R . .
H5B H -0.3126 0.5295 0.9288 0.032 Uiso 1 1 calc R . .
O5 O 0.4413(5) 0.4050(6) 0.7154(5) 0.0462(12) Uani 1 1 d . . .
C6 C -0.0949(6) 0.3793(7) 0.8803(6) 0.0247(12) Uani 1 1 d . . .
H6 H -0.0790 0.3375 0.9865 0.030 Uiso 1 1 calc R . .
C7 C 0.0167(7) 0.4692(7) 0.8053(6) 0.0278(14) Uani 1 1 d . . .
C4 C -0.3509(6) 0.3792(7) 0.8468(6) 0.0247(12) Uani 1 1 d . . .
H4 H -0.3649 0.3101 0.9493 0.030 Uiso 1 1 calc R . .
C1 C 0.0722(7) 0.1678(7) 0.7592(6) 0.0288(13) Uani 1 1 d . . .
C3 C -0.2300(6) 0.2662(7) 0.7779(6) 0.0266(13) Uani 1 1 d . . .
H3 H -0.2515 0.1649 0.8097 0.032 Uiso 1 1 calc R . .
O11 O 0.4481(5) -0.1147(5) 0.7222(5) 0.0434(11) Uani 1 1 d . . .
H11A H 0.5340 -0.1545 0.7671 0.052 Uiso 1 1 d R . .
H11 H 0.4245 -0.1927 0.7326 0.065 Uiso 1 1 d R . .
O7 O 0.2408(5) 0.7289(5) 0.4618(4) 0.0344(10) Uani 1 1 d . . .
O9 O 0.2242(4) 0.5106(5) 0.4514(4) 0.0286(9) Uani 1 1 d . . .
O8 O 0.0716(5) 0.8347(6) 0.6993(6) 0.0527(13) Uani 1 1 d . . .
H8A H 0.0221 0.8135 0.7808 0.063 Uiso 1 1 d R . .
H8 H 0.1230 0.8895 0.6958 0.079 Uiso 1 1 d R . .
C9 C -0.2318(7) 0.3475(7) 0.6112(6) 0.0267(13) Uani 1 1 d . . .
O10 O 0.4755(5) 0.2010(5) 0.5465(5) 0.0433(12) Uani 1 1 d . . .
H10B H 0.5321 0.1867 0.6139 0.052 Uiso 1 1 d R . .
H10A H 0.4919 0.2606 0.4594 0.052 Uiso 1 1 d R . .
O12 O 0.2622(5) 0.0910(6) 0.4563(5) 0.0448(12) Uani 1 1 d . . .
H12A H 0.2578 0.1611 0.3694 0.054 Uiso 1 1 d R . .
H12 H 0.2106 0.1467 0.5047 0.067 Uiso 1 1 d R . .
O13 O 0.7879(6) 0.8271(7) 0.8523(6) 0.0674(16) Uani 1 1 d . . .
H13B H 0.7420 0.9278 0.8000 0.081 Uiso 1 1 d R . .
H13A H 0.8093 0.8224 0.9348 0.101 Uiso 1 1 d R . .
O14 O 0.5047(19) 0.0507(19) 0.8896(19) 0.133(7) Uani 0.50 1 d P . .
H14A H 0.5087 -0.0009 0.9772 0.160 Uiso 0.50 1 d PR . .
H14B H 0.4485 0.1495 0.8743 0.160 Uiso 0.50 1 d 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
C8 0.019(3) 0.042(4) 0.027(3) -0.011(3) 0.008(3) -0.014(3)
Zn1 0.0213(4) 0.0370(4) 0.0350(4) -0.0182(3) 0.0028(3) -0.0133(3)
Co2 0.0161(5) 0.0173(5) 0.0166(5) -0.0071(4) 0.0033(4) -0.0082(4)
Co3 0.0162(6) 0.0231(6) 0.0359(6) -0.0145(5) 0.0008(5) -0.0045(5)
O6 0.022(2) 0.035(3) 0.049(3) -0.019(2) 0.002(2) -0.008(2)
O3 0.048(3) 0.047(3) 0.029(2) -0.019(2) 0.012(2) -0.032(2)
O2 0.032(2) 0.027(2) 0.029(2) -0.0055(19) 0.0075(19) -0.0072(19)
C2 0.023(3) 0.020(3) 0.025(3) -0.005(2) 0.004(2) -0.007(2)
O4 0.030(3) 0.062(3) 0.054(3) -0.025(3) -0.003(2) -0.024(2)
O1 0.053(3) 0.034(3) 0.052(3) 0.003(2) 0.020(3) 0.011(2)
C5 0.020(3) 0.031(3) 0.029(3) -0.014(3) 0.002(3) -0.007(3)
O5 0.030(3) 0.063(3) 0.063(3) -0.039(3) -0.004(2) -0.016(2)
C6 0.022(3) 0.032(3) 0.021(3) -0.011(3) 0.003(2) -0.011(3)
C7 0.025(3) 0.031(3) 0.036(4) -0.023(3) 0.010(3) -0.011(3)
C4 0.026(3) 0.027(3) 0.021(3) -0.007(2) 0.003(2) -0.012(3)
C1 0.024(3) 0.027(3) 0.032(3) -0.010(3) 0.002(3) -0.008(3)
C3 0.021(3) 0.026(3) 0.031(3) -0.009(3) 0.003(3) -0.011(2)
O11 0.040(3) 0.038(3) 0.056(3) -0.021(2) 0.002(2) -0.015(2)
O7 0.038(3) 0.045(3) 0.036(2) -0.027(2) 0.012(2) -0.025(2)
O9 0.023(2) 0.030(2) 0.030(2) -0.0097(19) 0.0014(18) -0.0096(18)
O8 0.038(3) 0.052(3) 0.085(4) -0.048(3) 0.002(3) -0.011(2)
C9 0.021(3) 0.033(3) 0.030(3) -0.017(3) 0.009(3) -0.012(3)
O10 0.041(3) 0.038(3) 0.057(3) -0.020(2) -0.006(2) -0.016(2)
O12 0.029(2) 0.047(3) 0.051(3) -0.022(2) -0.003(2) -0.002(2)
O13 0.067(4) 0.068(4) 0.067(3) -0.018(3) -0.019(3) -0.027(3)
O14 0.101(11) 0.090(12) 0.232(19) -0.058(13) -0.030(15) -0.050(10)

_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
C8 O5 1.239(7) 1_455 ?
C8 O6 1.273(7) 1_455 ?
C8 C4 1.509(8) . ?
C8 Zn1 2.503(6) 1_455 ?
Zn1 O7 2.017(4) . ?
Zn1 O8 2.059(4) . ?
Zn1 O6 2.102(4) . ?
Zn1 O4 2.209(5) . ?
Zn1 O3 2.215(4) . ?
Zn1 O5 2.244(5) . ?
Zn1 C8 2.503(6) 1_655 ?
Zn1 C7 2.574(6) . ?
Co2 O2 2.040(4) . ?
Co2 O2 2.040(4) 2_566 ?
Co2 O9 2.075(4) 2_566 ?
Co2 O9 2.075(4) . ?
Co2 O3 2.086(4) 2_566 ?
Co2 O3 2.086(4) . ?
Co3 O12 2.067(4) 2_656 ?
Co3 O12 2.067(4) . ?
Co3 O11 2.093(4) . ?
Co3 O11 2.093(4) 2_656 ?
Co3 O10 2.100(4) 2_656 ?
Co3 O10 2.100(4) . ?
O6 C8 1.273(7) 1_655 ?
O3 C7 1.264(7) . ?
O2 C1 1.251(7) . ?
C2 C3 1.533(8) . ?
C2 C1 1.528(8) . ?
C2 C6 1.568(8) . ?
C2 H2 0.9800 . ?
O4 C7 1.248(7) . ?
O1 C1 1.237(7) . ?
C5 C6 1.537(7) . ?
C5 C4 1.547(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O5 C8 1.239(7) 1_655 ?
C6 C7 1.503(8) . ?
C6 H6 0.9800 . ?
C4 C3 1.527(8) . ?
C4 H4 0.9800 . ?
C3 C9 1.516(8) . ?
C3 H3 0.9800 . ?
O11 H11A 0.8460 . ?
O11 H11 0.8238 . ?
O7 C9 1.267(6) 2_566 ?
O9 C9 1.267(7) 2_566 ?
O8 H8A 0.8501 . ?
O8 H8 0.8241 . ?
C9 O9 1.267(7) 2_566 ?
C9 O7 1.267(6) 2_566 ?
O10 H10B 0.8553 . ?
O10 H10A 0.8452 . ?
O12 H12A 0.8430 . ?
O12 H12 0.8324 . ?
O13 H13B 0.8500 . ?
O13 H13A 0.8607 . ?
O14 H14A 0.8043 . ?
O14 H14B 0.8478 . ?

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
O5 C8 O6 120.6(6) 1_455 1_455 ?
O5 C8 C4 119.9(6) 1_455 . ?
O6 C8 C4 119.5(5) 1_455 . ?
O5 C8 Zn1 63.6(3) 1_455 1_455 ?
O6 C8 Zn1 57.0(3) 1_455 1_455 ?
C4 C8 Zn1 175.3(4) . 1_455 ?
O7 Zn1 O8 92.6(2) . . ?
O7 Zn1 O6 108.16(17) . . ?
O8 Zn1 O6 91.77(17) . . ?
O7 Zn1 O4 152.79(16) . . ?
O8 Zn1 O4 98.6(2) . . ?
O6 Zn1 O4 96.26(16) . . ?
O7 Zn1 O3 97.23(15) . . ?
O8 Zn1 O3 89.69(17) . . ?
O6 Zn1 O3 154.47(16) . . ?
O4 Zn1 O3 58.37(15) . . ?
O7 Zn1 O5 95.88(18) . . ?
O8 Zn1 O5 151.92(17) . . ?
O6 Zn1 O5 60.16(15) . . ?
O4 Zn1 O5 85.80(18) . . ?
O3 Zn1 O5 115.61(17) . . ?
O7 Zn1 C8 104.23(18) . 1_655 ?
O8 Zn1 C8 122.30(19) . 1_655 ?
O6 Zn1 C8 30.53(18) . 1_655 ?
O4 Zn1 C8 90.61(18) . 1_655 ?
O3 Zn1 C8 139.78(19) . 1_655 ?
O5 Zn1 C8 29.63(17) . 1_655 ?
O7 Zn1 C7 125.58(18) . . ?
O8 Zn1 C7 95.38(19) . . ?
O6 Zn1 C7 125.22(18) . . ?
O4 Zn1 C7 28.98(16) . . ?
O3 Zn1 C7 29.40(16) . . ?
O5 Zn1 C7 101.24(18) . . ?
C8 Zn1 C7 115.8(2) 1_655 . ?
O2 Co2 O2 180.000(1) . 2_566 ?
O2 Co2 O9 90.87(16) . 2_566 ?
O2 Co2 O9 89.13(16) 2_566 2_566 ?
O2 Co2 O9 89.13(16) . . ?
O2 Co2 O9 90.87(16) 2_566 . ?
O9 Co2 O9 180.0 2_566 . ?
O2 Co2 O3 88.78(17) . 2_566 ?
O2 Co2 O3 91.22(17) 2_566 2_566 ?
O9 Co2 O3 85.89(16) 2_566 2_566 ?
O9 Co2 O3 94.11(16) . 2_566 ?
O2 Co2 O3 91.22(17) . . ?
O2 Co2 O3 88.78(17) 2_566 . ?
O9 Co2 O3 94.11(16) 2_566 . ?
O9 Co2 O3 85.89(16) . . ?
O3 Co2 O3 180.000(1) 2_566 . ?
O12 Co3 O12 180.0 2_656 . ?
O12 Co3 O11 91.59(18) 2_656 . ?
O12 Co3 O11 88.41(18) . . ?
O12 Co3 O11 88.41(18) 2_656 2_656 ?
O12 Co3 O11 91.59(18) . 2_656 ?
O11 Co3 O11 180.000(1) . 2_656 ?
O12 Co3 O10 91.12(17) 2_656 2_656 ?
O12 Co3 O10 88.88(17) . 2_656 ?
O11 Co3 O10 92.80(17) . 2_656 ?
O11 Co3 O10 87.20(17) 2_656 2_656 ?
O12 Co3 O10 88.88(17) 2_656 . ?
O12 Co3 O10 91.12(17) . . ?
O11 Co3 O10 87.20(17) . . ?
O11 Co3 O10 92.80(17) 2_656 . ?
O10 Co3 O10 180.0(2) 2_656 . ?
C8 O6 Zn1 92.4(3) 1_655 . ?
C7 O3 Co2 123.0(4) . . ?
C7 O3 Zn1 91.2(3) . . ?
Co2 O3 Zn1 114.55(18) . . ?
C1 O2 Co2 135.3(4) . . ?
C3 C2 C1 114.3(5) . . ?
C3 C2 C6 107.2(4) . . ?
C1 C2 C6 117.5(5) . . ?
C3 C2 H2 105.6 . . ?
C1 C2 H2 105.6 . . ?
C6 C2 H2 105.6 . . ?
C7 O4 Zn1 92.0(4) . . ?
C6 C5 C4 104.6(5) . . ?
C6 C5 H5A 110.8 . . ?
C4 C5 H5A 110.8 . . ?
C6 C5 H5B 110.8 . . ?
C4 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C8 O5 Zn1 86.8(4) 1_655 . ?
C7 C6 C5 113.2(5) . . ?
C7 C6 C2 117.2(4) . . ?
C5 C6 C2 105.6(4) . . ?
C7 C6 H6 106.8 . . ?
C5 C6 H6 106.8 . . ?
C2 C6 H6 106.8 . . ?
O4 C7 O3 118.4(5) . . ?
O4 C7 C6 119.9(5) . . ?
O3 C7 C6 121.8(5) . . ?
O4 C7 Zn1 59.0(3) . . ?
O3 C7 Zn1 59.4(3) . . ?
C6 C7 Zn1 178.7(5) . . ?
C8 C4 C3 115.3(5) . . ?
C8 C4 C5 115.8(5) . . ?
C3 C4 C5 105.2(4) . . ?
C8 C4 H4 106.7 . . ?
C3 C4 H4 106.7 . . ?
C5 C4 H4 106.7 . . ?
O1 C1 O2 121.9(6) . . ?
O1 C1 C2 117.0(5) . . ?
O2 C1 C2 120.9(5) . . ?
C9 C3 C2 113.3(5) . . ?
C9 C3 C4 111.6(5) . . ?
C2 C3 C4 102.6(4) . . ?
C9 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C4 C3 H3 109.7 . . ?
Co3 O11 H11A 105.4 . . ?
Co3 O11 H11 108.8 . . ?
H11A O11 H11 106.6 . . ?
C9 O7 Zn1 113.8(4) 2_566 . ?
C9 O9 Co2 116.2(4) 2_566 . ?
Zn1 O8 H8A 108.7 . . ?
Zn1 O8 H8 112.0 . . ?
H8A O8 H8 109.3 . . ?
O9 C9 O7 121.9(5) 2_566 2_566 ?
O9 C9 C3 119.4(5) 2_566 . ?
O7 C9 C3 118.8(5) 2_566 . ?
Co3 O10 H10B 119.2 . . ?
Co3 O10 H10A 95.9 . . ?
H10B O10 H10A 116.8 . . ?
Co3 O12 H12A 101.7 . . ?
Co3 O12 H12 111.0 . . ?
H12A O12 H12 103.6 . . ?
H13B O13 H13A 106.5 . . ?
H14A O14 H14B 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O13 0.85 2.54 3.352(7) 160.1 1_545
O8 H8 O1 0.82 2.24 2.925(8) 141.4 1_565
O10 H10A O11 0.85 2.61 3.036(6) 112.7 2_656
O12 H12A O13 0.84 2.28 2.921(7) 133.3 2_666

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.123