# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 989570'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H10 N O11 Zn2'
_chemical_formula_sum            'C22 H10 N O11 Zn2'
_chemical_formula_weight         595.09

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.4957(10)
_cell_length_b                   15.3163(14)
_cell_length_c                   24.254(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.304(2)
_cell_angle_gamma                90.00
_cell_volume                     4535.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7181
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.65

_exptl_crystal_description       Flat
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_process_details   ?

_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            38007
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.64
_reflns_number_total             11550
_reflns_number_gt                7856
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0913P)²+0.0000P] 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         11550
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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 0.3660(2) 0.47770(17) 0.26012(10) 0.0341(6) Uani 1 1 d . . .
C2 C 0.32272(19) 0.40525(16) 0.22071(10) 0.0322(5) Uani 1 1 d . . .
C3 C 0.22850(19) 0.41778(16) 0.17842(11) 0.0328(5) Uani 1 1 d . . .
H3 H 0.1920 0.4711 0.1755 0.039 Uiso 1 1 calc R . .
C4 C 0.18947(19) 0.35131(16) 0.14096(10) 0.0308(5) Uani 1 1 d . . .
C5 C 0.2460(2) 0.27389(17) 0.14511(11) 0.0352(6) Uani 1 1 d . . .
H5 H 0.2216 0.2295 0.1194 0.042 Uiso 1 1 calc R . .
C6 C 0.3399(2) 0.26079(16) 0.18750(11) 0.0334(6) Uani 1 1 d . . .
C7 C 0.3762(2) 0.32655(16) 0.22529(11) 0.0338(6) Uani 1 1 d . . .
H7 H 0.4374 0.3177 0.2541 0.041 Uiso 1 1 calc R . .
C8 C 0.4045(2) 0.17772(18) 0.18945(12) 0.0379(6) Uani 1 1 d . . .
C9 C 0.09056(18) 0.36728(15) 0.09489(10) 0.0306(5) Uani 1 1 d . . .
C10 C 0.08692(18) 0.44063(16) 0.06228(10) 0.0295(5) Uani 1 1 d . . .
H10 H 0.1452 0.4796 0.0706 0.035 Uiso 1 1 calc R . .
C11 C 0.00032(19) 0.46004(15) 0.01725(10) 0.0282(5) Uani 1 1 d . . .
C12 C -0.08682(19) 0.39968(16) 0.00763(10) 0.0300(5) Uani 1 1 d . . .
H12 H -0.1463 0.4100 -0.0220 0.036 Uiso 1 1 calc R . .
C13 C -0.08765(19) 0.32587(15) 0.04032(10) 0.0291(5) Uani 1 1 d . . .
C14 C 0.0016(2) 0.30760(16) 0.08502(11) 0.0335(6) Uani 1 1 d . . .
C15 C -0.18299(19) 0.26371(16) 0.02862(10) 0.0303(5) Uani 1 1 d . . .
C16 C -0.2179(2) 0.22622(16) -0.02448(10) 0.0317(5) Uani 1 1 d . . .
H16 H -0.1857 0.2432 -0.0540 0.038 Uiso 1 1 calc R . .
C17 C -0.3009(2) 0.16338(17) -0.03392(10) 0.0332(6) Uani 1 1 d . . .
C18 C -0.3491(2) 0.13875(17) 0.00991(11) 0.0341(6) Uani 1 1 d . . .
H18 H -0.4019 0.0950 0.0043 0.041 Uiso 1 1 calc R . .
C19 C -0.3193(2) 0.17875(16) 0.06236(10) 0.0324(5) Uani 1 1 d . . .
C20 C -0.2372(2) 0.24115(16) 0.07121(10) 0.0325(5) Uani 1 1 d . . .
H20 H -0.2179 0.2685 0.1062 0.039 Uiso 1 1 calc R . .
C21 C -0.3372(2) 0.11977(18) -0.09084(11) 0.0370(6) Uani 1 1 d . . .
C22 C -0.3717(2) 0.15130(18) 0.10950(11) 0.0383(6) Uani 1 1 d . . .
N1 N 0.0043(2) 0.23393(17) 0.11780(12) 0.0607(8) Uani 1 1 d . . .
H1A H -0.0494 0.1977 0.1112 0.073 Uiso 1 1 calc R . .
H1B H 0.0598 0.2242 0.1449 0.073 Uiso 1 1 calc R . .
O1 O 0.45556(16) 0.46141(13) 0.29452(8) 0.0474(5) Uani 1 1 d . . .
O2 O 0.31470(15) 0.54711(12) 0.25678(9) 0.0439(5) Uani 1 1 d . . .
O3 O 0.48737(16) 0.16775(13) 0.22820(9) 0.0450(5) Uani 1 1 d . . .
O4 O 0.37003(17) 0.12233(13) 0.15150(9) 0.0516(5) Uani 1 1 d . . .
O5 O -0.3557(2) 0.19544(14) 0.15284(9) 0.0538(6) Uani 1 1 d . . .
O6 O -0.42975(18) 0.08237(15) 0.10072(9) 0.0547(6) Uani 1 1 d . . .
O7 O -0.38909(17) 0.04908(13) -0.08884(8) 0.0471(5) Uani 1 1 d . . .
O8 O -0.3172(2) 0.15324(16) -0.13388(9) 0.0617(7) Uani 1 1 d . . .
O9 O 0.3149(3) 0.67806(17) 0.17116(10) 0.0747(8) Uani 1 1 d . . .
O10 O 0.1653(3) 0.6900(3) 0.25930(19) 0.1261(14) Uani 1 1 d . . .
O11 O 0.3445(2) 0.81755(16) 0.25199(10) 0.0686(7) Uani 1 1 d . . .
Zn1 Zn 0.52892(2) 0.530790(18) 0.356351(11) 0.02751(9) Uani 1 1 d . . .
Zn2 Zn 0.34189(3) 0.67874(2) 0.261341(13) 0.04304(11) 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 1.235(3) . ?
C1 O1 1.270(3) . ?
C1 C2 1.489(3) . ?
C2 C7 1.371(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(4) . ?
C4 C9 1.499(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(4) . ?
C6 C8 1.502(4) . ?
C7 H7 0.9300 . ?
C8 O3 1.251(3) . ?
C8 O4 1.258(3) . ?
C9 C10 1.369(3) . ?
C9 C14 1.419(3) . ?
C10 C11 1.396(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(3) . ?
C11 C11 1.482(4) 3_565 ?
C12 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(3) . ?
C13 C15 1.504(3) . ?
C14 N1 1.377(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.394(4) . ?
C16 C17 1.398(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(4) . ?
C17 C21 1.513(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(3) . ?
C19 C22 1.494(4) . ?
C20 H20 0.9300 . ?
C21 O8 1.235(3) . ?
C21 O7 1.268(3) . ?
C22 O5 1.230(3) . ?
C22 O6 1.273(3) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
O1 Zn1 1.9060(18) . ?
O2 Zn2 2.0436(19) . ?
O3 Zn2 2.101(2) 2_645 ?
O4 Zn1 1.923(2) 2_645 ?
O5 Zn2 2.068(2) 2_545 ?
O6 Zn1 1.9478(19) 2_545 ?
O7 Zn1 1.9320(17) 4_465 ?
O9 Zn2 2.141(2) . ?
O10 Zn2 2.203(3) . ?
O11 Zn2 2.139(3) . ?
Zn1 O4 1.923(2) 2_655 ?
Zn1 O7 1.9321(17) 4_666 ?
Zn1 O6 1.9478(19) 2 ?
Zn2 O5 2.068(2) 2 ?
Zn2 O3 2.101(2) 2_655 ?

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 125.8(2) . . ?
O2 C1 C2 119.1(2) . . ?
O1 C1 C2 115.1(2) . . ?
C7 C2 C3 119.9(2) . . ?
C7 C2 C1 119.9(2) . . ?
C3 C2 C1 120.1(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 C9 121.7(2) . . ?
C3 C4 C9 119.3(2) . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 C8 120.1(2) . . ?
C5 C6 C8 120.3(2) . . ?
C2 C7 C6 120.3(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 O4 124.5(3) . . ?
O3 C8 C6 118.7(2) . . ?
O4 C8 C6 116.8(2) . . ?
C10 C9 C14 120.2(2) . . ?
C10 C9 C4 119.0(2) . . ?
C14 C9 C4 120.8(2) . . ?
C9 C10 C11 123.5(2) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 115.6(2) . . ?
C10 C11 C11 121.9(2) . 3_565 ?
C12 C11 C11 122.5(3) . 3_565 ?
C13 C12 C11 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 C15 120.8(2) . . ?
C14 C13 C15 119.0(2) . . ?
N1 C14 C13 121.7(2) . . ?
N1 C14 C9 120.6(2) . . ?
C13 C14 C9 117.7(2) . . ?
C16 C15 C20 118.5(2) . . ?
C16 C15 C13 121.0(2) . . ?
C20 C15 C13 120.5(2) . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 C21 119.1(2) . . ?
C16 C17 C21 121.4(2) . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 C22 120.4(2) . . ?
C18 C19 C22 120.1(2) . . ?
C19 C20 C15 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
O8 C21 O7 125.7(2) . . ?
O8 C21 C17 120.8(2) . . ?
O7 C21 C17 113.4(2) . . ?
O5 C22 O6 125.6(3) . . ?
O5 C22 C19 118.8(2) . . ?
O6 C22 C19 115.6(2) . . ?
C14 N1 H1A 120.0 . . ?
C14 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 O1 Zn1 128.04(18) . . ?
C1 O2 Zn2 140.13(18) . . ?
C8 O3 Zn2 137.6(2) . 2_645 ?
C8 O4 Zn1 115.74(18) . 2_645 ?
C22 O5 Zn2 139.1(2) . 2_545 ?
C22 O6 Zn1 130.67(19) . 2_545 ?
C21 O7 Zn1 135.62(18) . 4_465 ?
O1 Zn1 O4 122.98(10) . 2_655 ?
O1 Zn1 O7 106.50(9) . 4_666 ?
O4 Zn1 O7 105.46(9) 2_655 4_666 ?
O1 Zn1 O6 113.12(10) . 2 ?
O4 Zn1 O6 105.26(10) 2_655 2 ?
O7 Zn1 O6 101.16(9) 4_666 2 ?
O2 Zn2 O5 98.84(9) . 2 ?
O2 Zn2 O3 94.61(8) . 2_655 ?
O5 Zn2 O3 91.36(9) 2 2_655 ?
O2 Zn2 O11 168.79(9) . . ?
O5 Zn2 O11 89.08(9) 2 . ?
O3 Zn2 O11 93.11(9) 2_655 . ?
O2 Zn2 O9 87.23(9) . . ?
O5 Zn2 O9 172.01(9) 2 . ?
O3 Zn2 O9 93.33(10) 2_655 . ?
O11 Zn2 O9 84.22(10) . . ?
O2 Zn2 O10 85.50(13) . . ?
O5 Zn2 O10 83.17(14) 2 . ?
O3 Zn2 O10 174.48(13) 2_655 . ?
O11 Zn2 O10 87.60(13) . . ?
O9 Zn2 O10 92.19(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 -177.4(3) . . . . ?
O1 C1 C2 C7 3.3(4) . . . . ?
O2 C1 C2 C3 3.7(4) . . . . ?
O1 C1 C2 C3 -175.7(3) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 178.5(2) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C9 -178.0(2) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C9 C4 C5 C6 178.3(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C4 C5 C6 C8 -176.5(3) . . . . ?
C3 C2 C7 C6 2.1(4) . . . . ?
C1 C2 C7 C6 -176.9(3) . . . . ?
C5 C6 C7 C2 -1.7(4) . . . . ?
C8 C6 C7 C2 174.5(3) . . . . ?
C7 C6 C8 O3 4.6(4) . . . . ?
C5 C6 C8 O3 -179.3(3) . . . . ?
C7 C6 C8 O4 -175.9(3) . . . . ?
C5 C6 C8 O4 0.2(4) . . . . ?
C5 C4 C9 C10 -127.2(3) . . . . ?
C3 C4 C9 C10 49.2(4) . . . . ?
C5 C4 C9 C14 52.9(4) . . . . ?
C3 C4 C9 C14 -130.7(3) . . . . ?
C14 C9 C10 C11 -2.2(4) . . . . ?
C4 C9 C10 C11 177.9(3) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C10 C11 C11 -179.7(3) . . . 3_565 ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C11 C12 C13 -178.7(3) 3_565 . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C11 C12 C13 C15 179.6(2) . . . . ?
C12 C13 C14 N1 -178.9(3) . . . . ?
C15 C13 C14 N1 0.7(4) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
C15 C13 C14 C9 179.8(2) . . . . ?
C10 C9 C14 N1 -179.6(3) . . . . ?
C4 C9 C14 N1 0.3(4) . . . . ?
C10 C9 C14 C13 1.3(4) . . . . ?
C4 C9 C14 C13 -178.8(2) . . . . ?
C12 C13 C15 C16 55.4(4) . . . . ?
C14 C13 C15 C16 -124.2(3) . . . . ?
C12 C13 C15 C20 -125.7(3) . . . . ?
C14 C13 C15 C20 54.7(4) . . . . ?
C20 C15 C16 C17 -3.9(4) . . . . ?
C13 C15 C16 C17 175.0(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C21 -177.9(2) . . . . ?
C16 C17 C18 C19 3.0(4) . . . . ?
C21 C17 C18 C19 -178.7(3) . . . . ?
C17 C18 C19 C20 -2.8(4) . . . . ?
C17 C18 C19 C22 -179.8(3) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C22 C19 C20 C15 176.1(2) . . . . ?
C16 C15 C20 C19 4.1(4) . . . . ?
C13 C15 C20 C19 -174.8(2) . . . . ?
C18 C17 C21 O8 162.2(3) . . . . ?
C16 C17 C21 O8 -19.5(4) . . . . ?
C18 C17 C21 O7 -16.9(4) . . . . ?
C16 C17 C21 O7 161.4(3) . . . . ?
C20 C19 C22 O5 13.1(4) . . . . ?
C18 C19 C22 O5 -170.0(3) . . . . ?
C20 C19 C22 O6 -166.5(3) . . . . ?
C18 C19 C22 O6 10.4(4) . . . . ?
O2 C1 O1 Zn1 8.2(4) . . . . ?
C2 C1 O1 Zn1 -172.56(19) . . . . ?
O1 C1 O2 Zn2 39.1(5) . . . . ?
C2 C1 O2 Zn2 -140.1(2) . . . . ?
O4 C8 O3 Zn2 80.1(4) . . . 2_645 ?
C6 C8 O3 Zn2 -100.4(3) . . . 2_645 ?
O3 C8 O4 Zn1 -15.0(4) . . . 2_645 ?
C6 C8 O4 Zn1 165.46(19) . . . 2_645 ?
O6 C22 O5 Zn2 31.8(5) . . . 2_545 ?
C19 C22 O5 Zn2 -147.8(2) . . . 2_545 ?
O5 C22 O6 Zn1 10.1(5) . . . 2_545 ?
C19 C22 O6 Zn1 -170.25(19) . . . 2_545 ?
O8 C21 O7 Zn1 -7.7(5) . . . 4_465 ?
C17 C21 O7 Zn1 171.4(2) . . . 4_465 ?
C1 O1 Zn1 O4 -86.7(3) . . . 2_655 ?
C1 O1 Zn1 O7 151.8(2) . . . 4_666 ?
C1 O1 Zn1 O6 41.5(3) . . . 2 ?
C1 O2 Zn2 O5 -89.3(3) . . . 2 ?
C1 O2 Zn2 O3 2.8(3) . . . 2_655 ?
C1 O2 Zn2 O11 136.2(5) . . . . ?
C1 O2 Zn2 O9 96.0(3) . . . . ?
C1 O2 Zn2 O10 -171.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.64
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.088
# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
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
_platon_squeeze_void_content
1 -0.011 -0.013 -0.005 2739 745 ' '
_platon_squeeze_details          
; 
;

