# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 746458'
_audit_update_record             
;
2009-09-03 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H84 N0 O26 Zn8'
_chemical_formula_weight         1528.05

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'
N N 0.0061 0.0033 '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   'C 2/c'

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

_cell_length_a                   22.502(2)
_cell_length_b                   12.8820(12)
_cell_length_c                   21.7730(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.995(5)
_cell_angle_gamma                90.00
_cell_volume                     6233.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16024
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      23.713

_exptl_crystal_description       rectangular
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5825
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         21.97
_reflns_number_total             3779
_reflns_number_gt                2200
_reflns_threshold_expression     I>2sigma(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    
;
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),
PLATON, A.L.Spek (2000) Utrecht Univ., Utrecht, The Netherlands
;

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0000P)²+608.8235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3779
_refine_ls_number_parameters     343
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2492
_refine_ls_wR_factor_gt          0.1910
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.129
_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 0.3815(10) 0.526(2) 0.4926(10) 0.033(6) Uani 1 1 d U . .
C2 C 0.4254(11) 0.508(2) 0.4512(11) 0.042(7) Uani 1 1 d U . .
H2A H 0.4050 0.5077 0.4080 0.062 Uiso 1 1 calc R . .
H2B H 0.4449 0.4408 0.4611 0.062 Uiso 1 1 calc R . .
H2C H 0.4558 0.5632 0.4567 0.062 Uiso 1 1 calc R . .
C3 C 0.3455(11) 0.631(2) 0.4747(11) 0.044(7) Uani 1 1 d . . .
H3A H 0.3166 0.6422 0.5033 0.066 Uiso 1 1 calc R . .
H3B H 0.3240 0.6259 0.4320 0.066 Uiso 1 1 calc R . .
H3C H 0.3738 0.6894 0.4776 0.066 Uiso 1 1 calc R . .
C4 C 0.4083(11) 0.529(2) 0.5606(9) 0.040(7) Uani 1 1 d . . .
H4A H 0.3764 0.5435 0.5855 0.060 Uiso 1 1 calc R . .
H4B H 0.4387 0.5843 0.5677 0.060 Uiso 1 1 calc R . .
H4C H 0.4270 0.4623 0.5729 0.060 Uiso 1 1 calc R . .
C5 C 0.1897(10) 0.5154(18) 0.6189(9) 0.024(5) Uani 1 1 d U . .
C6 C 0.1844(13) 0.600(2) 0.5697(11) 0.050(8) Uani 1 1 d . . .
H6A H 0.2239 0.6118 0.5573 0.075 Uiso 1 1 calc R . .
H6B H 0.1701 0.6639 0.5866 0.075 Uiso 1 1 calc R . .
H6C H 0.1558 0.5778 0.5333 0.075 Uiso 1 1 calc R . .
C7 C 0.2395(10) 0.544(2) 0.6723(10) 0.035(7) Uani 1 1 d . . .
H7A H 0.2773 0.5546 0.6561 0.053 Uiso 1 1 calc R . .
H7B H 0.2446 0.4876 0.7029 0.053 Uiso 1 1 calc R . .
H7C H 0.2286 0.6079 0.6922 0.053 Uiso 1 1 calc R . .
C8 C 0.1295(13) 0.499(2) 0.6379(12) 0.057(9) Uani 1 1 d . . .
H8A H 0.1326 0.4452 0.6701 0.085 Uiso 1 1 calc R . .
H8B H 0.1007 0.4770 0.6018 0.085 Uiso 1 1 calc R . .
H8C H 0.1158 0.5639 0.6544 0.085 Uiso 1 1 calc R . .
C9 C 0.0566(11) 0.3521(19) 0.4110(10) 0.031(6) Uani 1 1 d U . .
C10 C 0.0294(12) 0.279(2) 0.3595(11) 0.051(8) Uani 1 1 d . . .
H10A H 0.0497 0.2884 0.3232 0.077 Uiso 1 1 calc R . .
H10B H -0.0136 0.2940 0.3480 0.077 Uiso 1 1 calc R . .
H10C H 0.0346 0.2070 0.3741 0.077 Uiso 1 1 calc R . .
C11 C 0.0280(10) 0.345(2) 0.4669(10) 0.042(7) Uani 1 1 d . . .
H11A H 0.0475 0.3931 0.4985 0.064 Uiso 1 1 calc R . .
H11B H 0.0323 0.2736 0.4833 0.064 Uiso 1 1 calc R . .
H11C H -0.0148 0.3619 0.4564 0.064 Uiso 1 1 calc R . .
C12 C 0.0556(12) 0.461(2) 0.3841(14) 0.060(9) Uani 1 1 d . . .
H12A H 0.0752 0.4604 0.3470 0.091 Uiso 1 1 calc R . .
H12B H 0.0770 0.5081 0.4151 0.091 Uiso 1 1 calc R . .
H12C H 0.0138 0.4837 0.3728 0.091 Uiso 1 1 calc R . .
C13 C 0.1643(10) 0.1810(19) 0.2817(10) 0.028(6) Uani 1 1 d U . .
C14 C 0.1318(12) 0.135(3) 0.2230(11) 0.056(9) Uani 1 1 d . . .
H14A H 0.1161 0.1925 0.1949 0.067 Uiso 1 1 calc R . .
H14B H 0.1613 0.0964 0.2025 0.067 Uiso 1 1 calc R . .
C15 C 0.0821(13) 0.066(3) 0.2290(11) 0.074(11) Uani 1 1 d . . .
H15A H 0.0635 0.0418 0.1877 0.111 Uiso 1 1 calc R . .
H15B H 0.0521 0.1026 0.2489 0.111 Uiso 1 1 calc R . .
H15C H 0.0971 0.0057 0.2545 0.111 Uiso 1 1 calc R . .
C16 C 0.1202(12) 0.212(2) 0.6629(10) 0.035(7) Uani 1 1 d . . .
C17 C 0.0693(10) 0.225(2) 0.6971(11) 0.042(7) Uani 1 1 d . . .
H17A H 0.0625 0.1581 0.7168 0.051 Uiso 1 1 calc R . .
H17B H 0.0818 0.2756 0.7311 0.051 Uiso 1 1 calc R . .
C18 C 0.0123(12) 0.260(2) 0.6635(12) 0.056(8) Uani 1 1 d U . .
H18A H -0.0170 0.2658 0.6923 0.085 Uiso 1 1 calc R . .
H18B H -0.0022 0.2098 0.6308 0.085 Uiso 1 1 calc R . .
H18C H 0.0175 0.3279 0.6447 0.085 Uiso 1 1 calc R . .
C19 C 0.2103(10) 0.5516(17) 0.3572(11) 0.029(6) Uani 1 1 d . . .
C20 C 0.1979(12) 0.6488(19) 0.3275(10) 0.039(7) Uani 1 1 d . . .
H20A H 0.1735 0.6368 0.2861 0.046 Uiso 1 1 calc R . .
H20B H 0.2364 0.6806 0.3206 0.046 Uiso 1 1 calc R . .
C21 C 0.1645(10) 0.726(2) 0.3634(10) 0.040(7) Uani 1 1 d . . .
H21A H 0.1584 0.7912 0.3401 0.060 Uiso 1 1 calc R . .
H21B H 0.1884 0.7392 0.4042 0.060 Uiso 1 1 calc R . .
H21C H 0.1255 0.6968 0.3688 0.060 Uiso 1 1 calc R . .
O1 O 0.2920(7) 0.4506(12) 0.5217(7) 0.038(5) Uani 1 1 d . . .
O2 O 0.3379(7) 0.4433(12) 0.4800(6) 0.035(4) Uani 1 1 d . . .
O3 O 0.1701(8) 0.3939(15) 0.5334(8) 0.054(5) Uani 1 1 d . . .
O4 O 0.2102(6) 0.4209(11) 0.5947(6) 0.025(4) Uani 1 1 d . . .
O5 O 0.1285(7) 0.2232(13) 0.4535(7) 0.038(4) Uani 1 1 d . . .
O6 O 0.1207(7) 0.3291(12) 0.4233(6) 0.028(4) Uani 1 1 d . . .
O7 O 0.1981(7) 0.2587(12) 0.2758(6) 0.035(4) Uani 1 1 d . . .
O8 O 0.1596(7) 0.1374(13) 0.3306(6) 0.034(4) Uani 1 1 d . . .
O9 O 0.1089(6) 0.2270(13) 0.6051(7) 0.030(4) Uani 1 1 d . . .
O10 O 0.1709(7) 0.1863(13) 0.6913(6) 0.035(4) Uani 1 1 d . . .
O11 O 0.1989(7) 0.5304(12) 0.4110(6) 0.028(4) Uani 1 1 d . . .
O12 O 0.2361(7) 0.4819(12) 0.3257(6) 0.033(4) Uani 1 1 d U . .
O13 O 0.2492(6) 0.2881(11) 0.4235(5) 0.018(3) Uani 1 1 d . . .
Zn1 Zn 0.21745(13) 0.4108(2) 0.46388(11) 0.0275(8) Uani 1 1 d . . .
Zn2 Zn 0.16443(12) 0.2412(2) 0.54332(11) 0.0276(8) Uani 1 1 d . . .
Zn3 Zn 0.19720(12) 0.1677(2) 0.41550(11) 0.0276(8) Uani 1 1 d . . .
Zn4 Zn 0.25311(12) 0.3344(2) 0.33874(11) 0.0272(8) Uani 1 1 d . . .


_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 O2 1.45(3) . ?
C1 C2 1.46(3) . ?
C1 C4 1.51(3) . ?
C1 C3 1.59(3) . ?
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 O4 1.43(3) . ?
C5 C8 1.49(3) . ?
C5 C6 1.52(3) . ?
C5 C7 1.53(3) . ?
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 O6 1.46(3) . ?
C9 C11 1.47(3) . ?
C9 C12 1.51(3) . ?
C9 C10 1.52(3) . ?
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 . ?
C13 O8 1.22(2) . ?
C13 O7 1.28(3) . ?
C13 C14 1.49(3) . ?
C14 C15 1.45(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O10 1.25(3) . ?
C16 O9 1.26(2) . ?
C16 C17 1.47(3) . ?
C17 C18 1.44(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O11 1.27(2) . ?
C19 O12 1.32(2) . ?
C19 C20 1.42(3) . ?
C20 C21 1.53(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1 O2 1.48(2) . ?
O1 Zn1 2.001(17) . ?
O1 Zn3 2.037(15) 7_556 ?
O2 Zn2 2.428(16) 7_556 ?
O3 O4 1.53(2) . ?
O3 Zn2 1.986(19) . ?
O3 Zn1 1.994(16) . ?
O4 Zn3 2.415(15) 7_556 ?
O5 O6 1.51(2) . ?
O5 Zn3 1.998(14) . ?
O5 Zn2 2.009(15) . ?
O6 Zn1 2.454(14) . ?
O7 Zn4 1.957(15) . ?
O8 Zn3 1.948(14) . ?
O9 Zn2 1.982(14) . ?
O10 Zn4 1.943(14) 7_556 ?
O11 Zn1 1.930(14) . ?
O12 Zn4 1.950(15) . ?
O13 Zn3 1.934(14) . ?
O13 Zn4 1.955(12) . ?
O13 Zn1 1.995(14) . ?
O13 Zn2 2.000(13) 7_556 ?
Zn1 Zn4 3.118(3) . ?
Zn1 Zn2 3.136(4) . ?
Zn2 O13 2.000(13) 7_556 ?
Zn2 O2 2.428(16) 7_556 ?
Zn2 Zn4 3.081(4) 7_556 ?
Zn2 Zn3 3.135(4) . ?
Zn3 O1 2.037(15) 7_556 ?
Zn3 O4 2.415(15) 7_556 ?
Zn3 Zn4 3.106(4) . ?
Zn4 O10 1.943(14) 7_556 ?
Zn4 Zn2 3.081(4) 7_556 ?

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 C1 C2 105.5(19) . . ?
O2 C1 C4 111.0(19) . . ?
C2 C1 C4 114(2) . . ?
O2 C1 C3 106.0(18) . . ?
C2 C1 C3 111(2) . . ?
C4 C1 C3 109(2) . . ?
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 . . ?
O4 C5 C8 109.9(19) . . ?
O4 C5 C6 110.1(16) . . ?
C8 C5 C6 109(2) . . ?
O4 C5 C7 104.1(17) . . ?
C8 C5 C7 114.3(19) . . ?
C6 C5 C7 109(2) . . ?
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 . . ?
O6 C9 C11 112.5(17) . . ?
O6 C9 C12 102.4(19) . . ?
C11 C9 C12 114(2) . . ?
O6 C9 C10 106.5(19) . . ?
C11 C9 C10 113(2) . . ?
C12 C9 C10 108(2) . . ?
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 . . ?
O8 C13 O7 126(2) . . ?
O8 C13 C14 118(2) . . ?
O7 C13 C14 116(2) . . ?
C15 C14 C13 117(2) . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C16 O9 123.9(19) . . ?
O10 C16 C17 120(2) . . ?
O9 C16 C17 116(2) . . ?
C18 C17 C16 119(2) . . ?
C18 C17 H17A 107.6 . . ?
C16 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C16 C17 H17B 107.6 . . ?
H17A C17 H17B 107.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C19 O12 120.2(19) . . ?
O11 C19 C20 124(2) . . ?
O12 C19 C20 116(2) . . ?
C19 C20 C21 115(2) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 O1 Zn1 101.2(10) . . ?
O2 O1 Zn3 110.0(10) . 7_556 ?
Zn1 O1 Zn3 103.3(8) . 7_556 ?
C1 O2 O1 110.7(14) . . ?
C1 O2 Zn2 139.0(13) . 7_556 ?
O1 O2 Zn2 101.3(10) . 7_556 ?
O4 O3 Zn2 99.7(12) . . ?
O4 O3 Zn1 108.9(11) . . ?
Zn2 O3 Zn1 104.0(8) . . ?
C5 O4 O3 109.5(15) . . ?
C5 O4 Zn3 140.2(12) . 7_556 ?
O3 O4 Zn3 102.3(9) . 7_556 ?
O6 O5 Zn3 100.7(10) . . ?
O6 O5 Zn2 108.7(10) . . ?
Zn3 O5 Zn2 103.0(7) . . ?
C9 O6 O5 107.9(15) . . ?
C9 O6 Zn1 140.9(13) . . ?
O5 O6 Zn1 101.3(9) . . ?
C13 O7 Zn4 129.9(14) . . ?
C13 O8 Zn3 130.6(15) . . ?
C16 O9 Zn2 130.0(15) . . ?
C16 O10 Zn4 130.6(13) . 7_556 ?
C19 O11 Zn1 131.9(14) . . ?
C19 O12 Zn4 132.8(13) . . ?
Zn3 O13 Zn4 106.0(6) . . ?
Zn3 O13 Zn1 114.9(6) . . ?
Zn4 O13 Zn1 104.2(7) . . ?
Zn3 O13 Zn2 115.0(7) . 7_556 ?
Zn4 O13 Zn2 102.4(5) . 7_556 ?
Zn1 O13 Zn2 112.6(6) . 7_556 ?
O11 Zn1 O3 116.6(7) . . ?
O11 Zn1 O13 115.4(6) . . ?
O3 Zn1 O13 121.2(7) . . ?
O11 Zn1 O1 104.6(6) . . ?
O3 Zn1 O1 92.6(7) . . ?
O13 Zn1 O1 99.1(5) . . ?
O11 Zn1 O6 91.8(6) . . ?
O3 Zn1 O6 71.2(6) . . ?
O13 Zn1 O6 82.0(5) . . ?
O1 Zn1 O6 161.0(5) . . ?
O11 Zn1 Zn4 78.0(4) . . ?
O3 Zn1 Zn4 150.4(5) . . ?
O13 Zn1 Zn4 37.4(4) . . ?
O1 Zn1 Zn4 109.0(4) . . ?
O6 Zn1 Zn4 83.4(3) . . ?
O11 Zn1 Zn2 145.1(5) . . ?
O3 Zn1 Zn2 37.9(5) . . ?
O13 Zn1 Zn2 83.3(4) . . ?
O1 Zn1 Zn2 100.7(4) . . ?
O6 Zn1 Zn2 60.5(3) . . ?
Zn4 Zn1 Zn2 115.73(11) . . ?
O9 Zn2 O3 102.9(6) . . ?
O9 Zn2 O13 114.7(5) . 7_556 ?
O3 Zn2 O13 98.7(7) . 7_556 ?
O9 Zn2 O5 116.7(6) . . ?
O3 Zn2 O5 91.8(7) . . ?
O13 Zn2 O5 123.4(5) 7_556 . ?
O9 Zn2 O2 93.2(6) . 7_556 ?
O3 Zn2 O2 161.2(6) . 7_556 ?
O13 Zn2 O2 83.1(6) 7_556 7_556 ?
O5 Zn2 O2 72.0(6) . 7_556 ?
O9 Zn2 Zn4 76.5(4) . 7_556 ?
O3 Zn2 Zn4 111.3(6) . 7_556 ?
O13 Zn2 Zn4 38.3(3) 7_556 7_556 ?
O5 Zn2 Zn4 150.8(5) . 7_556 ?
O2 Zn2 Zn4 81.7(4) 7_556 7_556 ?
O9 Zn2 Zn3 146.7(5) . . ?
O3 Zn2 Zn3 100.0(5) . . ?
O13 Zn2 Zn3 85.0(3) 7_556 . ?
O5 Zn2 Zn3 38.4(4) . . ?
O2 Zn2 Zn3 61.3(3) 7_556 . ?
Zn4 Zn2 Zn3 116.74(11) 7_556 . ?
O9 Zn2 Zn1 140.6(5) . . ?
O3 Zn2 Zn1 38.1(5) . . ?
O13 Zn2 Zn1 84.2(4) 7_556 . ?
O5 Zn2 Zn1 71.0(5) . . ?
O2 Zn2 Zn1 124.4(3) 7_556 . ?
Zn4 Zn2 Zn1 116.63(11) 7_556 . ?
Zn3 Zn2 Zn1 63.78(8) . . ?
O13 Zn3 O8 114.4(6) . . ?
O13 Zn3 O5 100.0(6) . . ?
O8 Zn3 O5 102.4(6) . . ?
O13 Zn3 O1 122.2(6) . 7_556 ?
O8 Zn3 O1 118.4(7) . 7_556 ?
O5 Zn3 O1 90.5(6) . 7_556 ?
O13 Zn3 O4 82.4(5) . 7_556 ?
O8 Zn3 O4 94.1(6) . 7_556 ?
O5 Zn3 O4 160.4(6) . 7_556 ?
O1 Zn3 O4 72.2(5) 7_556 7_556 ?
O13 Zn3 Zn4 37.2(3) . . ?
O8 Zn3 Zn4 77.3(5) . . ?
O5 Zn3 Zn4 112.4(5) . . ?
O1 Zn3 Zn4 149.7(5) 7_556 . ?
O4 Zn3 Zn4 81.4(3) 7_556 . ?
O13 Zn3 Zn2 84.3(4) . . ?
O8 Zn3 Zn2 140.8(5) . . ?
O5 Zn3 Zn2 38.6(4) . . ?
O1 Zn3 Zn2 69.5(4) 7_556 . ?
O4 Zn3 Zn2 123.4(3) 7_556 . ?
Zn4 Zn3 Zn2 116.13(11) . . ?
O10 Zn4 O12 104.3(7) 7_556 . ?
O10 Zn4 O13 116.6(6) 7_556 . ?
O12 Zn4 O13 113.5(6) . . ?
O10 Zn4 O7 100.9(7) 7_556 . ?
O12 Zn4 O7 107.2(7) . . ?
O13 Zn4 O7 113.1(6) . . ?
O10 Zn4 Zn2 77.9(4) 7_556 7_556 ?
O12 Zn4 Zn2 120.5(5) . 7_556 ?
O13 Zn4 Zn2 39.3(4) . 7_556 ?
O7 Zn4 Zn2 131.2(5) . 7_556 ?
O10 Zn4 Zn3 122.6(5) 7_556 . ?
O12 Zn4 Zn3 131.7(4) . . ?
O13 Zn4 Zn3 36.8(4) . . ?
O7 Zn4 Zn3 76.6(4) . . ?
Zn2 Zn4 Zn3 64.84(9) 7_556 . ?
O10 Zn4 Zn1 134.3(5) 7_556 . ?
O12 Zn4 Zn1 75.4(4) . . ?
O13 Zn4 Zn1 38.3(4) . . ?
O7 Zn4 Zn1 123.3(5) . . ?
Zn2 Zn4 Zn1 64.86(8) 7_556 . ?
Zn3 Zn4 Zn1 64.32(8) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        21.97
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.218


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp3
_database_code_depnum_ccdc_archive 'CCDC 753795'
_audit_update_record             
;
2009-11-10 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
#TrackingRef 'comp3.cif'



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H64 O26 Zn8'
_chemical_formula_weight         1460.01

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'

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

_cell_length_a                   9.5731(4)
_cell_length_b                   10.8542(6)
_cell_length_c                   13.0771(7)
_cell_angle_alpha                77.371(2)
_cell_angle_beta                 83.044(3)
_cell_angle_gamma                80.914(3)
_cell_volume                     1304.01(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4813
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      26.373

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_measurement_details      
;
363 frames, ω rotation 1° per frame (145s per frame)
53 frames, ω rotation 1° per frame (145s per frame)
32 frames, ω rotation 1° per frame (145s per frame)
43 frames, ω rotation 1° per frame (145s per frame)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8314
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         24.71
_reflns_number_total             4450
_reflns_number_gt                3685
_reflns_threshold_expression     I>2σ(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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0255P)²+3.1958P] where P=(Fo²+2Fc²)/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         4450
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3454(5) 0.3092(4) 0.7840(4) 0.0200(10) Uani 1 1 d . . .
C2 C -0.4826(5) 0.3989(5) 0.7753(4) 0.0238(11) Uani 1 1 d . . .
H2A H -0.5135 0.4218 0.8446 0.029 Uiso 1 1 calc R . .
H2B H -0.5562 0.3537 0.7585 0.029 Uiso 1 1 calc R . .
C3 C -0.4746(6) 0.5204(5) 0.6932(5) 0.0455(16) Uani 1 1 d . . .
H3A H -0.4024 0.5665 0.7091 0.068 Uiso 1 1 calc R . .
H3B H -0.5671 0.5740 0.6938 0.068 Uiso 1 1 calc R . .
H3C H -0.4491 0.4993 0.6236 0.068 Uiso 1 1 calc R . .
C4 C -0.0937(4) -0.0406(4) 0.6503(3) 0.0186(10) Uani 1 1 d . . .
C5 C -0.1485(5) -0.1163(5) 0.5850(4) 0.0255(11) Uani 1 1 d . . .
H5A H -0.0710 -0.1405 0.5327 0.031 Uiso 1 1 calc R . .
H5B H -0.2256 -0.0617 0.5458 0.031 Uiso 1 1 calc R . .
C6 C -0.2049(6) -0.2370(5) 0.6481(4) 0.0354(13) Uani 1 1 d . . .
H6A H -0.1345 -0.2858 0.6951 0.053 Uiso 1 1 calc R . .
H6B H -0.2231 -0.2889 0.5998 0.053 Uiso 1 1 calc R . .
H6C H -0.2934 -0.2136 0.6898 0.053 Uiso 1 1 calc R . .
C7 C 0.3442(5) 0.0741(5) 0.7068(4) 0.0255(11) Uani 1 1 d . . .
C8 C 0.4794(5) 0.0667(5) 0.6351(4) 0.0312(12) Uani 1 1 d . . .
H8A H 0.4803 -0.0022 0.5962 0.037 Uiso 1 1 calc R . .
H8B H 0.5609 0.0431 0.6787 0.037 Uiso 1 1 calc R . .
C9 C 0.4996(5) 0.1887(5) 0.5566(4) 0.0359(13) Uani 1 1 d . . .
H9A H 0.4191 0.2134 0.5132 0.054 Uiso 1 1 calc R . .
H9B H 0.5878 0.1755 0.5114 0.054 Uiso 1 1 calc R . .
H9C H 0.5049 0.2564 0.5942 0.054 Uiso 1 1 calc R . .
C10 C 0.2713(4) 0.1258(4) 1.0158(3) 0.0195(10) Uani 1 1 d . . .
C11 C 0.3665(5) 0.0922(4) 1.1042(4) 0.0218(10) Uani 1 1 d . . .
H11A H 0.4316 0.0136 1.0968 0.026 Uiso 1 1 calc R . .
H11B H 0.3071 0.0735 1.1717 0.026 Uiso 1 1 calc R . .
C12 C 0.4547(5) 0.1959(5) 1.1088(4) 0.0283(12) Uani 1 1 d . . .
H12A H 0.5134 0.2158 1.0421 0.042 Uiso 1 1 calc R . .
H12B H 0.5160 0.1659 1.1665 0.042 Uiso 1 1 calc R . .
H12C H 0.3913 0.2727 1.1206 0.042 Uiso 1 1 calc R . .
C13 C 0.1165(5) 0.3965(4) 0.6408(4) 0.0228(11) Uani 1 1 d . . .
C14 C 0.1941(6) 0.4908(5) 0.5620(4) 0.0296(12) Uani 1 1 d . . .
H14A H 0.1652 0.4938 0.4912 0.035 Uiso 1 1 calc R . .
H14B H 0.2972 0.4606 0.5611 0.035 Uiso 1 1 calc R . .
C15 C 0.1674(6) 0.6242(5) 0.5837(4) 0.0359(13) Uani 1 1 d . . .
H15A H 0.0674 0.6591 0.5763 0.054 Uiso 1 1 calc R . .
H15B H 0.2279 0.6784 0.5333 0.054 Uiso 1 1 calc R . .
H15C H 0.1896 0.6216 0.6554 0.054 Uiso 1 1 calc R . .
C16 C -0.0822(5) 0.2877(4) 1.0607(3) 0.0214(10) Uani 1 1 d . . .
H16 H 0.0051 0.2759 1.0987 0.026 Uiso 1 1 calc R . .
C17 C -0.1954(5) 0.3844(4) 1.1009(4) 0.0225(11) Uani 1 1 d . . .
H17A H -0.1523 0.4454 1.1294 0.027 Uiso 1 1 calc R . .
H17B H -0.2619 0.3418 1.1565 0.027 Uiso 1 1 calc R . .
C18 C -0.2713(5) 0.4516(5) 1.0033(4) 0.0265(11) Uani 1 1 d . . .
H18A H -0.3424 0.4015 0.9896 0.032 Uiso 1 1 calc R . .
H18B H -0.3183 0.5379 1.0099 0.032 Uiso 1 1 calc R . .
C19 C -0.1487(5) 0.4571(4) 0.9192(4) 0.0254(11) Uani 1 1 d . . .
H19A H -0.1819 0.4611 0.8496 0.030 Uiso 1 1 calc R . .
H19B H -0.1013 0.5330 0.9156 0.030 Uiso 1 1 calc R . .
O1 O -0.3323(3) 0.2283(3) 0.8691(2) 0.0235(7) Uani 1 1 d . . .
O2 O -0.2536(3) 0.3196(3) 0.7061(2) 0.0247(7) Uani 1 1 d . . .
O3 O -0.1099(3) 0.0799(3) 0.6202(2) 0.0230(7) Uani 1 1 d . . .
O4 O -0.0297(3) -0.0998(3) 0.7293(2) 0.0248(7) Uani 1 1 d . . .
O5 O 0.2716(3) -0.0172(3) 0.7182(3) 0.0268(8) Uani 1 1 d . . .
O6 O 0.3133(3) 0.1658(3) 0.7526(3) 0.0262(8) Uani 1 1 d . . .
O7 O 0.2030(3) 0.0410(3) 0.9992(2) 0.0235(7) Uani 1 1 d . . .
O8 O 0.2566(3) 0.2363(3) 0.9605(2) 0.0201(7) Uani 1 1 d . . .
O9 O 0.1154(3) 0.3975(3) 0.7375(2) 0.0255(8) Uani 1 1 d . . .
O10 O 0.0597(3) 0.3186(3) 0.6050(2) 0.0236(7) Uani 1 1 d . . .
O11 O -0.0020(3) 0.1312(3) 0.8280(2) 0.0177(7) Uani 1 1 d . . .
O12 O -0.1294(3) 0.1700(3) 1.0668(2) 0.0190(7) Uani 1 1 d . . .
O13 O -0.0521(3) 0.3408(3) 0.9500(2) 0.0213(7) Uani 1 1 d . . .
Zn1 Zn -0.16142(5) 0.13225(5) 0.93349(4) 0.01823(14) Uani 1 1 d . . .
Zn2 Zn -0.07242(5) 0.20979(5) 0.69189(4) 0.01796(14) Uani 1 1 d . . .
Zn3 Zn 0.09658(5) -0.03552(5) 0.81062(4) 0.01873(14) Uani 1 1 d . . .
Zn4 Zn 0.13942(5) 0.23597(5) 0.84484(4) 0.02013(14) Uani 1 1 d . . .


_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 O2 1.260(5) . ?
C1 O1 1.264(5) . ?
C1 C2 1.507(6) . ?
C2 C3 1.513(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O4 1.262(5) . ?
C4 O3 1.270(5) . ?
C4 C5 1.494(6) . ?
C5 C6 1.527(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O6 1.249(6) . ?
C7 O5 1.271(6) . ?
C7 C8 1.505(7) . ?
C8 C9 1.512(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O8 1.254(5) . ?
C10 O7 1.278(5) . ?
C10 C11 1.505(6) . ?
C11 C12 1.525(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O9 1.266(5) . ?
C13 O10 1.269(6) . ?
C13 C14 1.502(6) . ?
C14 C15 1.512(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O12 1.405(5) . ?
C16 O13 1.449(5) . ?
C16 C17 1.515(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.529(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.508(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O13 1.453(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O1 Zn1 1.970(3) . ?
O2 Zn2 1.957(3) . ?
O3 Zn2 1.953(3) . ?
O4 Zn3 1.996(3) . ?
O5 Zn3 1.953(3) . ?
O6 Zn4 2.079(3) . ?
O7 Zn1 1.974(3) 2_557 ?
O8 Zn4 1.990(3) . ?
O9 Zn4 1.993(3) . ?
O10 Zn2 1.955(3) . ?
O11 Zn1 1.929(3) . ?
O11 Zn2 1.948(3) . ?
O11 Zn3 1.951(3) . ?
O11 Zn4 1.960(3) . ?
O12 Zn3 1.937(3) 2_557 ?
O12 Zn1 1.945(3) . ?
O13 Zn4 2.441(3) . ?
Zn1 O7 1.974(3) 2_557 ?
Zn1 Zn2 3.1350(7) . ?
Zn2 Zn3 3.0916(7) . ?
Zn2 Zn4 3.0995(7) . ?
Zn3 O12 1.937(3) 2_557 ?

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 C1 O1 125.1(4) . . ?
O2 C1 C2 117.8(4) . . ?
O1 C1 C2 117.0(4) . . ?
C1 C2 C3 114.7(4) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 O3 124.0(4) . . ?
O4 C4 C5 118.3(4) . . ?
O3 C4 C5 117.6(4) . . ?
C4 C5 C6 114.2(4) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
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 . . ?
O6 C7 O5 124.8(4) . . ?
O6 C7 C8 118.8(4) . . ?
O5 C7 C8 116.4(4) . . ?
C7 C8 C9 114.4(4) . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O8 C10 O7 120.2(4) . . ?
O8 C10 C11 120.6(4) . . ?
O7 C10 C11 119.2(4) . . ?
C10 C11 C12 114.3(4) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O9 C13 O10 124.7(4) . . ?
O9 C13 C14 118.4(4) . . ?
O10 C13 C14 116.9(4) . . ?
C13 C14 C15 114.0(4) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O12 C16 O13 106.7(3) . . ?
O12 C16 C17 113.1(4) . . ?
O13 C16 C17 105.2(4) . . ?
O12 C16 H16 110.5 . . ?
O13 C16 H16 110.5 . . ?
C17 C16 H16 110.5 . . ?
C16 C17 C18 103.7(4) . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
C18 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C17 101.1(4) . . ?
C19 C18 H18A 111.5 . . ?
C17 C18 H18A 111.5 . . ?
C19 C18 H18B 111.5 . . ?
C17 C18 H18B 111.5 . . ?
H18A C18 H18B 109.4 . . ?
O13 C19 C18 105.5(4) . . ?
O13 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
O13 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
C1 O1 Zn1 130.8(3) . . ?
C1 O2 Zn2 126.6(3) . . ?
C4 O3 Zn2 129.3(3) . . ?
C4 O4 Zn3 128.7(3) . . ?
C7 O5 Zn3 125.1(3) . . ?
C7 O6 Zn4 136.2(3) . . ?
C10 O7 Zn1 139.0(3) . 2_557 ?
C10 O8 Zn4 107.8(3) . . ?
C13 O9 Zn4 121.2(3) . . ?
C13 O10 Zn2 122.5(3) . . ?
Zn1 O11 Zn2 107.89(14) . . ?
Zn1 O11 Zn3 116.56(14) . . ?
Zn2 O11 Zn3 104.90(14) . . ?
Zn1 O11 Zn4 113.26(14) . . ?
Zn2 O11 Zn4 104.94(13) . . ?
Zn3 O11 Zn4 108.34(14) . . ?
C16 O12 Zn3 119.4(3) . 2_557 ?
C16 O12 Zn1 115.7(2) . . ?
Zn3 O12 Zn1 121.28(15) 2_557 . ?
C16 O13 C19 109.8(3) . . ?
C16 O13 Zn4 120.5(3) . . ?
C19 O13 Zn4 129.6(3) . . ?
O11 Zn1 O12 116.93(12) . . ?
O11 Zn1 O1 109.80(13) . . ?
O12 Zn1 O1 115.53(13) . . ?
O11 Zn1 O7 112.51(13) . 2_557 ?
O12 Zn1 O7 92.44(12) . 2_557 ?
O1 Zn1 O7 108.25(13) . 2_557 ?
O11 Zn1 Zn2 36.26(9) . . ?
O12 Zn1 Zn2 140.52(9) . . ?
O1 Zn1 Zn2 73.73(9) . . ?
O7 Zn1 Zn2 122.27(9) 2_557 . ?
O11 Zn2 O3 110.59(13) . . ?
O11 Zn2 O10 111.09(12) . . ?
O3 Zn2 O10 111.31(13) . . ?
O11 Zn2 O2 111.91(13) . . ?
O3 Zn2 O2 105.60(13) . . ?
O10 Zn2 O2 106.14(13) . . ?
O11 Zn2 Zn3 37.58(9) . . ?
O3 Zn2 Zn3 77.33(9) . . ?
O10 Zn2 Zn3 109.47(10) . . ?
O2 Zn2 Zn3 140.24(9) . . ?
O11 Zn2 Zn4 37.66(8) . . ?
O3 Zn2 Zn4 137.50(9) . . ?
O10 Zn2 Zn4 75.32(9) . . ?
O2 Zn2 Zn4 112.72(10) . . ?
Zn3 Zn2 Zn4 61.616(17) . . ?
O11 Zn2 Zn1 35.85(8) . . ?
O3 Zn2 Zn1 109.80(9) . . ?
O10 Zn2 Zn1 135.38(9) . . ?
O2 Zn2 Zn1 78.35(9) . . ?
Zn3 Zn2 Zn1 64.022(17) . . ?
Zn4 Zn2 Zn1 62.792(17) . . ?
O12 Zn3 O11 119.80(12) 2_557 . ?
O12 Zn3 O5 110.78(13) 2_557 . ?
O11 Zn3 O5 110.44(13) . . ?
O12 Zn3 O4 105.05(12) 2_557 . ?
O11 Zn3 O4 104.46(13) . . ?
O5 Zn3 O4 104.90(13) . . ?
O12 Zn3 Zn2 152.72(9) 2_557 . ?
O11 Zn3 Zn2 37.52(9) . . ?
O5 Zn3 Zn2 94.75(10) . . ?
O4 Zn3 Zn2 76.17(9) . . ?
O11 Zn4 O8 134.03(12) . . ?
O11 Zn4 O9 107.99(13) . . ?
O8 Zn4 O9 115.68(13) . . ?
O11 Zn4 O6 100.87(12) . . ?
O8 Zn4 O6 92.86(13) . . ?
O9 Zn4 O6 90.21(13) . . ?
O11 Zn4 O13 85.22(11) . . ?
O8 Zn4 O13 84.63(11) . . ?
O9 Zn4 O13 85.39(12) . . ?
O6 Zn4 O13 173.38(11) . . ?
O11 Zn4 Zn2 37.40(8) . . ?
O8 Zn4 Zn2 170.93(9) . . ?
O9 Zn4 Zn2 71.65(9) . . ?
O6 Zn4 Zn2 92.44(9) . . ?
O13 Zn4 Zn2 90.86(7) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.107
