# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014


data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 N4 O16 Zn3'
_chemical_formula_sum            'C34 H30 N4 O16 Zn3'
_chemical_formula_weight         946.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   14.2823(19)
_cell_length_b                   17.776(3)
_cell_length_c                   27.245(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6917.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25941
_cell_measurement_theta_min      3.0724
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3840
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_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  ?
_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            60831
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6292
_reflns_number_gt                5967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0775P)²+22.1056P] 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         6292
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.06701(3) 0.02424(3) 0.798223(18) 0.02203(15) Uani 1 1 d . . .
Zn2 Zn 0.24422(3) 0.03163(3) 0.656064(17) 0.02044(15) Uani 1 1 d . . .
Zn3 Zn 0.12759(4) -0.04049(3) 0.55389(2) 0.03494(18) Uani 1 1 d . . .
C1 C 0.1924(3) 0.1121(2) 0.74734(16) 0.0236(9) Uani 1 1 d . . .
C2 C 0.3958(3) 0.1093(2) 0.71293(15) 0.0216(9) Uani 1 1 d . . .
C3 C 0.2070(4) 0.2500 0.7472(2) 0.0262(13) Uani 1 2 d S . .
H3 H 0.1466 0.2500 0.7600 0.031 Uiso 1 2 calc SR . .
C4 C 0.2496(3) 0.1812(2) 0.73823(15) 0.0215(9) Uani 1 1 d . . .
C5 C 0.3430(3) 0.1812(2) 0.72169(14) 0.0184(8) Uani 1 1 d . . .
C6 C 0.3874(4) 0.2500 0.7146(2) 0.0212(12) Uani 1 2 d S . .
H6 H 0.4497 0.2500 0.7047 0.025 Uiso 1 2 calc SR . .
C7 C 0.1091(4) -0.1088(3) 0.76351(18) 0.0348(11) Uani 1 1 d . . .
C8 C 0.1405(3) -0.1126(2) 0.65411(16) 0.0257(10) Uani 1 1 d . . .
C9 C 0.1044(5) -0.2500 0.7589(2) 0.0280(14) Uani 1 2 d S . .
H9 H 0.0968 -0.2500 0.7928 0.034 Uiso 1 2 calc SR . .
C10 C 0.1100(3) -0.1816(2) 0.73412(16) 0.0268(9) Uani 1 1 d . . .
C11 C 0.1189(3) -0.1820(2) 0.68344(16) 0.0245(9) Uani 1 1 d . . .
C12 C 0.1196(4) -0.2500 0.6583(2) 0.0263(13) Uani 1 2 d S . .
H12 H 0.1207 -0.2500 0.6241 0.032 Uiso 1 2 calc SR . .
C13 C 0.1424(5) 0.1124(3) 0.5873(2) 0.0513(16) Uani 1 1 d . . .
C14 C 0.0100(5) 0.1121(4) 0.4987(3) 0.0626(18) Uani 1 1 d . . .
C15 C 0.1404(5) 0.2500 0.5813(3) 0.0359(16) Uani 1 2 d S . .
H15 H 0.1843 0.2500 0.6065 0.043 Uiso 1 2 calc SR . .
C16 C 0.1088(4) 0.1824(3) 0.56313(19) 0.0343(11) Uani 1 1 d . . .
C17 C 0.0445(4) 0.1820(3) 0.5246(2) 0.0413(12) Uani 1 1 d . . .
C18 C 0.0138(6) 0.2500 0.5063(3) 0.048(2) Uani 1 2 d S . .
H18 H -0.0292 0.2500 0.4807 0.058 Uiso 1 2 calc SR . .
C19 C 0.3307(3) -0.0201(3) 0.55784(16) 0.0278(10) Uani 1 1 d . . .
C20 C 0.5253(4) -0.0287(3) 0.60462(18) 0.0343(11) Uani 1 1 d . . .
C21 C 0.4146(3) -0.0033(3) 0.47812(17) 0.0353(11) Uani 1 1 d . . .
H21 H 0.3562 -0.0066 0.4631 0.042 Uiso 1 1 calc R . .
C22 C 0.4198(3) -0.0121(3) 0.52865(15) 0.0253(9) Uani 1 1 d . . .
C23 C 0.5076(3) -0.0100(3) 0.55085(17) 0.0344(11) Uani 1 1 d . . .
O1 O 0.1774(2) 0.09422(18) 0.79092(11) 0.0308(7) Uani 1 1 d . . .
O2 O 0.1570(2) 0.07882(18) 0.71138(12) 0.0352(8) Uani 1 1 d . . .
O3 O 0.3545(2) 0.05098(17) 0.69901(12) 0.0288(7) Uani 1 1 d . . .
O4 O 0.4823(2) 0.11114(16) 0.72089(12) 0.0290(7) Uani 1 1 d . . .
O5 O 0.0439(3) -0.06388(17) 0.75629(12) 0.0372(8) Uani 1 1 d . . .
O6 O 0.1733(4) -0.0980(3) 0.79321(17) 0.0669(13) Uani 1 1 d . . .
O7 O 0.1905(2) -0.06520(16) 0.67495(12) 0.0332(7) Uani 1 1 d . . .
O8 O 0.1110(3) -0.1100(2) 0.61087(13) 0.0433(9) Uani 1 1 d . . .
O9 O 0.2159(4) 0.1171(3) 0.61141(16) 0.0638(13) Uani 1 1 d . . .
O10 O 0.0864(7) 0.0522(5) 0.5705(5) 0.049(3) Uani 0.50 1 d P . .
O10' O 0.1050(7) 0.0556(5) 0.5964(4) 0.041(2) Uani 0.50 1 d P . .
O11 O 0.0510(9) 0.0860(7) 0.4643(5) 0.085(3) Uani 0.50 1 d P . .
O11' O 0.0767(6) 0.0543(4) 0.4958(3) 0.0466(19) Uani 0.50 1 d P . .
O12 O -0.0733(3) 0.1067(2) 0.49415(17) 0.0651(14) Uani 1 1 d . . .
O13 O 0.3348(2) -0.0122(2) 0.60260(12) 0.0410(9) Uani 1 1 d . . .
O14 O 0.2578(2) -0.0323(2) 0.53330(14) 0.0489(11) Uani 1 1 d . . .
O15 O 0.5189(3) -0.0944(2) 0.61838(15) 0.0600(11) Uani 1 1 d . . .
O16 O 0.5513(3) 0.0245(2) 0.63036(12) 0.0386(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
Zn1 O16 1.959(3) 6_557 ?
Zn1 O5 1.967(3) . ?
Zn1 O1 2.018(3) . ?
Zn1 O4 2.030(3) 6_557 ?
Zn2 O7 1.954(3) . ?
Zn2 O9 1.988(4) . ?
Zn2 O3 1.992(3) . ?
Zn2 O13 2.098(3) . ?
Zn2 O2 2.128(3) . ?
Zn3 O10 1.807(10) . ?
Zn3 O12 1.923(4) 5_556 ?
Zn3 O14 1.948(3) . ?
Zn3 O8 1.998(3) . ?
Zn3 O10' 2.088(9) . ?
Zn3 O11' 2.423(10) . ?
C1 O1 1.248(5) . ?
C1 O2 1.251(5) . ?
C1 C4 1.496(6) . ?
C2 O3 1.251(5) . ?
C2 O4 1.254(5) . ?
C2 C5 1.504(6) . ?
C3 C4 1.388(5) 7_565 ?
C3 C4 1.388(5) . ?
C4 C5 1.407(6) . ?
C5 C6 1.391(5) . ?
C6 C5 1.391(5) 7_565 ?
C7 O6 1.239(7) . ?
C7 O5 1.242(6) . ?
C7 C10 1.522(6) . ?
C8 O7 1.242(5) . ?
C8 O8 1.252(6) . ?
C8 C11 1.502(6) . ?
C9 C10 1.393(5) 7 ?
C9 C10 1.393(5) . ?
C10 C11 1.386(6) . ?
C11 C12 1.390(5) . ?
C12 C11 1.390(5) 7 ?
C13 O10' 1.170(11) . ?
C13 O9 1.241(8) . ?
C13 O10 1.413(11) . ?
C13 C16 1.487(7) . ?
C14 O12 1.201(8) . ?
C14 O11 1.198(13) . ?
C14 O11' 1.403(11) . ?
C14 C17 1.510(7) . ?
C15 C16 1.376(6) 7_565 ?
C15 C16 1.376(6) . ?
C16 C17 1.395(7) . ?
C17 C18 1.379(6) . ?
C18 C17 1.379(6) 7_565 ?
C19 O13 1.229(5) . ?
C19 O14 1.256(6) . ?
C19 C22 1.508(6) . ?
C20 O15 1.230(6) . ?
C20 O16 1.235(6) . ?
C20 C23 1.523(7) . ?
C21 C23 1.384(7) 5_656 ?
C21 C22 1.387(6) . ?
C22 C23 1.392(6) . ?
C23 C21 1.384(7) 5_656 ?
O4 Zn1 2.030(3) 6_657 ?
O12 Zn3 1.923(4) 5_556 ?
O16 Zn1 1.959(3) 6_657 ?

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
O16 Zn1 O5 124.05(14) 6_557 . ?
O16 Zn1 O1 100.72(14) 6_557 . ?
O5 Zn1 O1 124.38(14) . . ?
O16 Zn1 O4 100.62(14) 6_557 6_557 ?
O5 Zn1 O4 110.92(15) . 6_557 ?
O1 Zn1 O4 88.36(12) . 6_557 ?
O7 Zn2 O9 138.99(19) . . ?
O7 Zn2 O3 107.94(14) . . ?
O9 Zn2 O3 112.85(19) . . ?
O7 Zn2 O13 95.60(15) . . ?
O9 Zn2 O13 89.11(17) . . ?
O3 Zn2 O13 89.11(13) . . ?
O7 Zn2 O2 86.03(13) . . ?
O9 Zn2 O2 90.75(16) . . ?
O3 Zn2 O2 88.80(13) . . ?
O13 Zn2 O2 177.66(14) . . ?
O10 Zn3 O12 126.7(3) . 5_556 ?
O10 Zn3 O14 108.3(4) . . ?
O12 Zn3 O14 103.6(2) 5_556 . ?
O10 Zn3 O8 109.3(4) . . ?
O12 Zn3 O8 95.88(17) 5_556 . ?
O14 Zn3 O8 112.53(17) . . ?
O10 Zn3 O10' 20.8(3) . . ?
O12 Zn3 O10' 144.6(3) 5_556 . ?
O14 Zn3 O10' 104.2(3) . . ?
O8 Zn3 O10' 93.2(3) . . ?
O10 Zn3 O11' 55.4(4) . . ?
O12 Zn3 O11' 82.0(2) 5_556 . ?
O14 Zn3 O11' 92.7(2) . . ?
O8 Zn3 O11' 154.4(2) . . ?
O10' Zn3 O11' 75.4(3) . . ?
O1 C1 O2 123.7(4) . . ?
O1 C1 C4 117.4(4) . . ?
O2 C1 C4 118.6(4) . . ?
O3 C2 O4 122.6(4) . . ?
O3 C2 C5 121.1(4) . . ?
O4 C2 C5 116.4(4) . . ?
C4 C3 C4 123.5(5) 7_565 . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C1 117.0(4) . . ?
C5 C4 C1 124.8(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C2 119.8(4) . . ?
C4 C5 C2 121.7(4) . . ?
C5 C6 C5 123.0(5) . 7_565 ?
O6 C7 O5 123.9(5) . . ?
O6 C7 C10 118.0(5) . . ?
O5 C7 C10 118.1(5) . . ?
O7 C8 O8 126.8(4) . . ?
O7 C8 C11 115.6(4) . . ?
O8 C8 C11 117.5(4) . . ?
C10 C9 C10 121.6(6) 7 . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 C7 122.0(4) . . ?
C9 C10 C7 119.1(4) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 C8 123.0(4) . . ?
C12 C11 C8 116.8(4) . . ?
C11 C12 C11 120.9(6) . 7 ?
O10' C13 O9 109.3(7) . . ?
O10' C13 O10 32.4(5) . . ?
O9 C13 O10 134.5(6) . . ?
O10' C13 C16 132.0(8) . . ?
O9 C13 C16 116.8(5) . . ?
O10 C13 C16 108.0(6) . . ?
O12 C14 O11 111.9(8) . . ?
O12 C14 O11' 127.4(6) . . ?
O11 C14 O11' 48.7(7) . . ?
O12 C14 C17 116.0(6) . . ?
O11 C14 C17 121.6(8) . . ?
O11' C14 C17 114.0(6) . . ?
C16 C15 C16 121.7(6) 7_565 . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 C13 117.7(5) . . ?
C17 C16 C13 122.7(5) . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C14 116.7(5) . . ?
C16 C17 C14 124.8(5) . . ?
C17 C18 C17 122.5(6) 7_565 . ?
O13 C19 O14 126.0(4) . . ?
O13 C19 C22 118.2(4) . . ?
O14 C19 C22 115.8(4) . . ?
O15 C20 O16 125.2(5) . . ?
O15 C20 C23 119.2(5) . . ?
O16 C20 C23 115.4(4) . . ?
C23 C21 C22 122.8(4) 5_656 . ?
C21 C22 C23 118.5(4) . . ?
C21 C22 C19 119.2(4) . . ?
C23 C22 C19 122.2(4) . . ?
C21 C23 C22 118.7(4) 5_656 . ?
C21 C23 C20 116.9(4) 5_656 . ?
C22 C23 C20 124.1(4) . . ?
C1 O1 Zn1 112.6(3) . . ?
C1 O2 Zn2 120.3(3) . . ?
C2 O3 Zn2 133.9(3) . . ?
C2 O4 Zn1 121.5(3) . 6_657 ?
C7 O5 Zn1 107.2(3) . . ?
C8 O7 Zn2 134.7(3) . . ?
C8 O8 Zn3 135.6(3) . . ?
C13 O9 Zn2 116.4(4) . . ?
C13 O10 Zn3 126.0(7) . . ?
C13 O10' Zn3 121.2(7) . . ?
C14 O11' Zn3 132.5(6) . . ?
C14 O12 Zn3 121.3(5) . 5_556 ?
C19 O13 Zn2 134.6(3) . . ?
C19 O14 Zn3 130.6(3) . . ?
C20 O16 Zn1 126.6(3) . 6_657 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.108


_platon_squeeze_details          
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.070     0.131     0.114    3266.0      81.7
;
_database_code_depnum_ccdc_archive 'CCDC 979894'

data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 N4 O16 Zn3'
_chemical_formula_sum            'C36 H34 N4 O16 Zn3'
_chemical_formula_weight         974.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   19.7430(3)
_cell_length_b                   26.8524(5)
_cell_length_c                   29.2175(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15489.6(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5167
_cell_measurement_theta_min      3.2523
_cell_measurement_theta_max      28.6389

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.47
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7936
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.80827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_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  'multiwire proportional'
_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            10043
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3955
_reflns_number_gt                3625
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0789P)²+38.0287P] 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         3955
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.999515(13) 0.306728(10) 0.065677(9) 0.01633(12) Uani 1 1 d . . .
Zn2 Zn 1.1250 0.374226(14) 0.1250 0.01564(13) Uani 1 2 d S . .
C1 C 0.72307(12) 0.33355(9) 0.06061(8) 0.0178(5) Uani 1 1 d . . .
C2 C 0.73914(11) 0.28900(9) 0.03091(8) 0.0164(5) Uani 1 1 d . . .
C3 C 0.80443(11) 0.26962(9) 0.02514(8) 0.0171(5) Uani 1 1 d . . .
C4 C 0.86383(12) 0.28629(10) 0.05368(9) 0.0230(5) Uani 1 1 d . . .
C5 C 0.81425(11) 0.23100(9) -0.00576(8) 0.0183(5) Uani 1 1 d . . .
H5A H 0.8576 0.2182 -0.0098 0.022 Uiso 1 1 calc R . .
C6 C 1.21937(12) 0.30037(10) 0.08547(8) 0.0209(5) Uani 1 1 d . . .
C7 C 1.23338(13) 0.27313(10) 0.04124(8) 0.0215(5) Uani 1 1 d . . .
C8 C 1.18546(13) 0.27115(11) 0.00589(9) 0.0244(5) Uani 1 1 d . . .
C9 C 1.20320(13) 0.24839(11) -0.03493(9) 0.0257(6) Uani 1 1 d . . .
H9A H 1.1719 0.2475 -0.0587 0.031 Uiso 1 1 calc R . .
C10 C 1.11435(15) 0.29170(15) 0.01137(10) 0.0389(8) Uani 1 1 d . . .
O1 O 0.75740(11) 0.37140(7) 0.05497(7) 0.0328(5) Uani 1 1 d . . .
O2 O 0.67303(10) 0.32844(7) 0.08661(7) 0.0299(4) Uani 1 1 d . . .
O3 O 0.85480(12) 0.29843(11) 0.09339(8) 0.0523(7) Uani 1 1 d . . .
O4 O 0.92046(9) 0.28361(8) 0.03340(7) 0.0318(5) Uani 1 1 d . . .
O5 O 1.24720(12) 0.28388(9) 0.12024(6) 0.0361(5) Uani 1 1 d . . .
O6 O 1.18195(11) 0.33775(8) 0.08310(7) 0.0373(5) Uani 1 1 d . . .
O7 O 1.1002(10) 0.3295(6) -0.0135(8) 0.063(4) Uani 0.50 1 d P . .
O7' O 1.0862(10) 0.3102(7) -0.0181(8) 0.078(6) Uani 0.50 1 d P . .
O8 O 1.08225(10) 0.27454(9) 0.04565(9) 0.0443(6) 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
Zn1 O4 1.9265(18) . ?
Zn1 O8 1.939(2) . ?
Zn1 O1 1.960(2) 2_655 ?
Zn1 O5 1.9714(19) 11_654 ?
Zn2 O6 1.9293(19) 11_654 ?
Zn2 O6 1.9293(19) . ?
Zn2 O2 1.9424(18) 12_554 ?
Zn2 O2 1.9424(18) 2_655 ?
C1 O1 1.233(3) . ?
C1 O2 1.254(3) . ?
C1 C2 1.512(3) . ?
C2 C5 1.393(3) 29_655 ?
C2 C3 1.400(3) . ?
C3 C5 1.389(3) . ?
C3 C4 1.507(3) . ?
C4 O3 1.219(3) . ?
C4 O4 1.267(3) . ?
C5 C2 1.393(3) 29_655 ?
C6 O5 1.237(3) . ?
C6 O6 1.248(3) . ?
C6 C7 1.511(3) . ?
C7 C9 1.391(3) 29_755 ?
C7 C8 1.402(4) . ?
C8 C9 1.385(4) . ?
C8 C10 1.517(3) . ?
C9 C7 1.391(3) 29_755 ?
C10 O7' 1.14(2) . ?
C10 O7 1.28(2) . ?
C10 O8 1.272(4) . ?
O1 Zn1 1.960(2) 2_655 ?
O2 Zn2 1.9424(18) 2_655 ?
O5 Zn1 1.9714(19) 11_654 ?

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
O4 Zn1 O8 113.03(10) . . ?
O4 Zn1 O1 100.53(9) . 2_655 ?
O8 Zn1 O1 116.72(10) . 2_655 ?
O4 Zn1 O5 113.04(9) . 11_654 ?
O8 Zn1 O5 96.91(10) . 11_654 ?
O1 Zn1 O5 117.41(10) 2_655 11_654 ?
O6 Zn2 O6 118.98(14) 11_654 . ?
O6 Zn2 O2 104.49(9) 11_654 12_554 ?
O6 Zn2 O2 114.47(9) . 12_554 ?
O6 Zn2 O2 114.47(9) 11_654 2_655 ?
O6 Zn2 O2 104.49(9) . 2_655 ?
O2 Zn2 O2 98.26(12) 12_554 2_655 ?
O1 C1 O2 127.2(2) . . ?
O1 C1 C2 117.4(2) . . ?
O2 C1 C2 115.2(2) . . ?
C5 C2 C3 119.3(2) 29_655 . ?
C5 C2 C1 116.7(2) 29_655 . ?
C3 C2 C1 123.8(2) . . ?
C5 C3 C2 119.0(2) . . ?
C5 C3 C4 118.2(2) . . ?
C2 C3 C4 122.6(2) . . ?
O3 C4 O4 126.1(2) . . ?
O3 C4 C3 119.5(2) . . ?
O4 C4 C3 114.3(2) . . ?
C3 C5 C2 121.7(2) . 29_655 ?
O5 C6 O6 126.6(2) . . ?
O5 C6 C7 116.6(2) . . ?
O6 C6 C7 116.8(2) . . ?
C9 C7 C8 119.6(2) 29_755 . ?
C9 C7 C6 118.6(2) 29_755 . ?
C8 C7 C6 121.7(2) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 C10 119.0(2) . . ?
C7 C8 C10 122.2(2) . . ?
C8 C9 C7 121.7(2) . 29_755 ?
O7' C10 O7 28.1(13) . . ?
O7' C10 O8 120.7(11) . . ?
O7 C10 O8 128.8(10) . . ?
O7' C10 C8 122.1(11) . . ?
O7 C10 C8 115.5(10) . . ?
O8 C10 C8 114.4(3) . . ?
C1 O1 Zn1 138.78(18) . 2_655 ?
C1 O2 Zn2 131.52(17) . 2_655 ?
C4 O4 Zn1 117.87(17) . . ?
C6 O5 Zn1 133.09(19) . 11_654 ?
C6 O6 Zn2 135.89(18) . . ?
C10 O8 Zn1 119.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.103


_platon_squeeze_details          
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.751     0.002     0.020    8074.3     -64.4
;

_database_code_depnum_ccdc_archive 'CCDC 979895'
