# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_w_sqd
_database_code_depnum_ccdc_archive 'CCDC 1510773'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_audit_creation_date             2017-01-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H11 O11 Zn2.5'
_chemical_formula_sum            'C23 H11 O11 Zn2.50'
_chemical_formula_weight         626.74
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.194(6)
_cell_length_b                   12.647(6)
_cell_length_c                   12.699(6)
_cell_angle_alpha                83.837(11)
_cell_angle_beta                 83.660(13)
_cell_angle_gamma                77.272(12)
_cell_volume                     1891.7(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'Higashi, T. (1995). Program for Absorption Correction.Rigaku Corporation, Tokyo, Japan.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20264
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6492
_reflns_number_total             8650
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Rigid bond restraints
 O1AA, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 O11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C3AA(H3AA), C6(H6), C9(H9), C11(H11), C13(H13), C17(H17),
 C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.5000 0.5000 0.02438(13) Uani 1 2 d S T P . .
Zn2 Zn 0.78074(3) 0.69952(3) 0.48959(3) 0.02733(11) Uani 1 1 d . . . . .
Zn3 Zn 0.78119(3) 0.50732(3) 0.68651(3) 0.02597(11) Uani 1 1 d . . . . .
C0AA C 0.8392(3) 0.5637(3) 0.3243(3) 0.0302(7) Uani 1 1 d . U . . .
C1AA C 0.8281(3) 0.5327(3) 0.2158(3) 0.0301(7) Uani 1 1 d . . . . .
C2AA C 0.8693(4) 0.5915(3) 0.1276(3) 0.0441(10) Uani 1 1 d . . . . .
H2AA H 0.9052 0.6470 0.1372 0.053 Uiso 1 1 calc R . . . .
C3AA C 0.8580(4) 0.5690(4) 0.0254(3) 0.0455(10) Uani 1 1 d . . . . .
H3AA H 0.8874 0.6080 -0.0331 0.055 Uiso 1 1 calc R . . . .
C4AA C 0.8028(3) 0.4885(3) 0.0116(3) 0.0395(9) Uani 1 1 d . . . . .
C6 C 0.7623(3) 0.4278(3) 0.0984(3) 0.0409(9) Uani 1 1 d . . . . .
H6 H 0.7254 0.3733 0.0879 0.049 Uiso 1 1 calc R . . . .
C7 C 0.7764(3) 0.4478(3) 0.2026(3) 0.0290(7) Uani 1 1 d . . . . .
C8 C 0.7842(4) 0.4661(4) -0.0993(3) 0.0543(12) Uani 1 1 d . . . . .
C9 C 0.6083(3) 0.3948(3) 0.3030(3) 0.0317(7) Uani 1 1 d . . . . .
H9 H 0.5654 0.4419 0.2543 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5543(3) 0.3362(3) 0.3846(3) 0.0324(7) Uani 1 1 d . . . . .
C11 C 0.6187(3) 0.2639(3) 0.4560(3) 0.0288(7) Uani 1 1 d . . . . .
H11 H 0.5835 0.2242 0.5102 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7356(3) 0.2508(2) 0.4466(3) 0.0259(7) Uani 1 1 d . . . . .
C13 C 0.7880(3) 0.3123(3) 0.3662(3) 0.0278(7) Uani 1 1 d . . . . .
H13 H 0.8659 0.3053 0.3615 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7246(3) 0.3839(3) 0.2931(3) 0.0289(7) Uani 1 1 d . . . . .
C15 C 0.4280(3) 0.3542(3) 0.3950(3) 0.0318(7) Uani 1 1 d . . . . .
C16 C 0.8048(3) 0.1682(3) 0.5188(3) 0.0252(7) Uani 1 1 d . . . . .
C17 C 0.7989(3) 0.0593(3) 0.5199(3) 0.0297(7) Uani 1 1 d . . . . .
H17 H 0.7489 0.0407 0.4784 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8653(3) -0.0219(3) 0.5806(3) 0.0293(7) Uani 1 1 d . . . . .
C19 C 0.8572(3) -0.1394(3) 0.5793(3) 0.0340(8) Uani 1 1 d . . . . .
C20 C 0.9421(3) 0.0046(3) 0.6423(3) 0.0350(8) Uani 1 1 d . . . . .
H20 H 0.9867 -0.0495 0.6839 0.042 Uiso 1 1 calc R . . . .
C21 C 0.9515(3) 0.1133(3) 0.6408(3) 0.0362(8) Uani 1 1 d . . . . .
H21 H 1.0043 0.1310 0.6796 0.043 Uiso 1 1 calc R . . . .
C22 C 0.8818(3) 0.1949(3) 0.5815(3) 0.0261(7) Uani 1 1 d . . . . .
C23 C 0.8829(3) 0.3117(3) 0.5943(3) 0.0269(7) Uani 1 1 d . . . . .
O0AA O 0.8922(2) 0.4939(2) 0.3870(2) 0.0379(6) Uani 1 1 d . . . . .
O1AA O 0.7924(2) 0.6608(2) 0.3437(2) 0.0394(6) Uani 1 1 d . U . . .
O3 O 0.8209(3) 0.5237(3) -0.1745(2) 0.0551(8) Uani 1 1 d . . . . .
O4 O 0.7291(5) 0.3981(5) -0.1117(3) 0.138(3) Uani 1 1 d . . . . .
O5 O 0.3776(2) 0.4220(2) 0.3269(2) 0.0472(7) Uani 1 1 d . . . . .
O6 O 0.3810(2) 0.3011(2) 0.4699(2) 0.0430(6) Uani 1 1 d . . . . .
O7 O 0.7958(2) -0.15581(19) 0.5089(2) 0.0373(6) Uani 1 1 d . . . . .
O8 O 0.9068(2) -0.2106(2) 0.6421(2) 0.0445(7) Uani 1 1 d . . . . .
O9 O 0.7897(2) 0.36760(19) 0.6313(2) 0.0383(6) Uani 1 1 d . . . . .
O10 O 0.9728(2) 0.34477(19) 0.5737(2) 0.0342(6) Uani 1 1 d . . . . .
O11 O 0.87179(18) 0.59412(16) 0.58883(17) 0.0245(5) Uani 1 1 d . . . . .
H11A H 0.9074 0.6230 0.6248 0.029 Uiso 1 1 d R . . . .
H11B H 0.8116 0.6108 0.6193 0.029 Uiso 1 1 d R . . . .


_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 O0AA 2.068(2) 2_766 ?
Zn1 O0AA 2.068(2) . ?
Zn1 O10 2.159(2) . ?
Zn1 O10 2.159(2) 2_766 ?
Zn1 O11 2.052(2) . ?
Zn1 O11 2.052(2) 2_766 ?
Zn2 O1AA 1.949(3) . ?
Zn2 O6 1.984(3) 2_666 ?
Zn2 O7 1.922(2) 1_565 ?
Zn2 O11 1.973(2) . ?
Zn2 H11B 1.9149 . ?
Zn3 O3 1.924(3) 1_556 ?
Zn3 O5 1.963(3) 2_666 ?
Zn3 O9 1.948(2) . ?
Zn3 O11 1.976(2) . ?
Zn3 H11B 1.5755 . ?
C0AA C1AA 1.500(4) . ?
C0AA O0AA 1.242(4) . ?
C0AA O1AA 1.272(4) . ?
C1AA C2AA 1.386(5) . ?
C1AA C7 1.393(5) . ?
C2AA H2AA 0.9300 . ?
C2AA C3AA 1.386(5) . ?
C3AA H3AA 0.9300 . ?
C3AA C4AA 1.375(5) . ?
C4AA C6 1.383(5) . ?
C4AA C8 1.516(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(5) . ?
C7 C14 1.495(5) . ?
C8 O3 1.242(5) . ?
C8 O4 1.234(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(5) . ?
C9 C14 1.386(5) . ?
C10 C11 1.392(5) . ?
C10 C15 1.500(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(5) . ?
C12 C13 1.399(4) . ?
C12 C16 1.490(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(5) . ?
C15 O5 1.259(4) . ?
C15 O6 1.263(4) . ?
C16 C17 1.394(4) . ?
C16 C22 1.411(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C18 C19 1.513(4) . ?
C18 C20 1.400(5) . ?
C19 O7 1.289(4) . ?
C19 O8 1.234(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.402(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(5) . ?
C22 C23 1.506(4) . ?
C23 O9 1.270(4) . ?
C23 O10 1.250(4) . ?
O3 Zn3 1.924(3) 1_554 ?
O5 Zn3 1.963(3) 2_666 ?
O6 Zn2 1.984(3) 2_666 ?
O7 Zn2 1.922(2) 1_545 ?
O11 H11A 0.8252 . ?
O11 H11B 0.7871 . ?

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
O0AA Zn1 O0AA 180.0 2_766 . ?
O0AA Zn1 O10 90.38(9) 2_766 . ?
O0AA Zn1 O10 89.62(9) . . ?
O0AA Zn1 O10 89.62(9) 2_766 2_766 ?
O0AA Zn1 O10 90.38(9) . 2_766 ?
O10 Zn1 O10 180.0 2_766 . ?
O11 Zn1 O0AA 88.89(10) . 2_766 ?
O11 Zn1 O0AA 88.89(10) 2_766 . ?
O11 Zn1 O0AA 91.11(10) . . ?
O11 Zn1 O0AA 91.11(10) 2_766 2_766 ?
O11 Zn1 O10 83.59(9) . 2_766 ?
O11 Zn1 O10 96.41(9) 2_766 2_766 ?
O11 Zn1 O10 83.59(9) 2_766 . ?
O11 Zn1 O10 96.41(9) . . ?
O11 Zn1 O11 180.0 2_766 . ?
O1AA Zn2 O6 99.39(12) . 2_666 ?
O1AA Zn2 O11 116.13(10) . . ?
O1AA Zn2 H11B 130.8 . . ?
O6 Zn2 H11B 87.0 2_666 . ?
O7 Zn2 O1AA 116.92(11) 1_565 . ?
O7 Zn2 O6 105.04(12) 1_565 2_666 ?
O7 Zn2 O11 109.47(10) 1_565 . ?
O7 Zn2 H11B 108.0 1_565 . ?
O11 Zn2 O6 108.45(10) . 2_666 ?
O11 Zn2 H11B 23.3 . . ?
O3 Zn3 O5 109.62(14) 1_556 2_666 ?
O3 Zn3 O9 124.13(13) 1_556 . ?
O3 Zn3 O11 104.16(12) 1_556 . ?
O3 Zn3 H11B 102.3 1_556 . ?
O5 Zn3 O11 106.35(10) 2_666 . ?
O5 Zn3 H11B 86.6 2_666 . ?
O9 Zn3 O5 101.67(12) . 2_666 ?
O9 Zn3 O11 109.86(10) . . ?
O9 Zn3 H11B 125.1 . . ?
O11 Zn3 H11B 22.1 . . ?
O0AA C0AA C1AA 118.2(3) . . ?
O0AA C0AA O1AA 125.7(3) . . ?
O1AA C0AA C1AA 116.1(3) . . ?
C2AA C1AA C0AA 118.6(3) . . ?
C2AA C1AA C7 120.0(3) . . ?
C7 C1AA C0AA 121.4(3) . . ?
C1AA C2AA H2AA 119.4 . . ?
C3AA C2AA C1AA 121.2(4) . . ?
C3AA C2AA H2AA 119.4 . . ?
C2AA C3AA H3AA 120.4 . . ?
C4AA C3AA C2AA 119.2(4) . . ?
C4AA C3AA H3AA 120.4 . . ?
C3AA C4AA C6 120.6(3) . . ?
C3AA C4AA C8 120.2(3) . . ?
C6 C4AA C8 119.2(3) . . ?
C4AA C6 H6 119.7 . . ?
C4AA C6 C7 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C1AA C7 C6 118.3(3) . . ?
C1AA C7 C14 123.5(3) . . ?
C6 C7 C14 118.0(3) . . ?
O3 C8 C4AA 116.8(4) . . ?
O4 C8 C4AA 120.3(4) . . ?
O4 C8 O3 122.8(4) . . ?
C10 C9 H9 119.3 . . ?
C14 C9 H9 119.3 . . ?
C14 C9 C10 121.3(3) . . ?
C9 C10 C15 119.4(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 C15 121.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 C16 120.0(3) . . ?
C13 C12 C16 120.2(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C7 118.2(3) . . ?
C9 C14 C13 118.7(3) . . ?
C13 C14 C7 123.1(3) . . ?
O5 C15 C10 116.2(3) . . ?
O5 C15 O6 125.5(3) . . ?
O6 C15 C10 118.3(3) . . ?
C17 C16 C12 119.0(3) . . ?
C17 C16 C22 118.3(3) . . ?
C22 C16 C12 122.5(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 C20 119.7(3) . . ?
C20 C18 C19 119.8(3) . . ?
O7 C19 C18 114.2(3) . . ?
O8 C19 C18 120.6(3) . . ?
O8 C19 O7 125.1(3) . . ?
C18 C20 H20 120.2 . . ?
C18 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C16 C22 C23 121.0(3) . . ?
C21 C22 C16 120.3(3) . . ?
C21 C22 C23 118.4(3) . . ?
O9 C23 C22 114.9(3) . . ?
O10 C23 C22 119.7(3) . . ?
O10 C23 O9 125.2(3) . . ?
C0AA O0AA Zn1 133.5(2) . . ?
C0AA O1AA Zn2 118.3(2) . . ?
C8 O3 Zn3 116.5(3) . 1_554 ?
C15 O5 Zn3 133.9(2) . 2_666 ?
C15 O6 Zn2 130.9(2) . 2_666 ?
C19 O7 Zn2 120.7(2) . 1_545 ?
C23 O9 Zn3 121.4(2) . . ?
C23 O10 Zn1 129.5(2) . . ?
Zn1 O11 H11A 101.5 . . ?
Zn1 O11 H11B 156.9 . . ?
Zn2 O11 Zn1 107.68(10) . . ?
Zn2 O11 Zn3 113.07(11) . . ?
Zn2 O11 H11A 112.9 . . ?
Zn2 O11 H11B 74.2 . . ?
Zn3 O11 Zn1 112.97(10) . . ?
Zn3 O11 H11A 108.2 . . ?
Zn3 O11 H11B 49.0 . . ?
H11A O11 H11B 98.6 . . ?

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
C0AA C1AA C2AA C3AA -177.8(4) . . . . ?
C0AA C1AA C7 C6 175.9(3) . . . . ?
C0AA C1AA C7 C14 2.3(5) . . . . ?
C1AA C0AA O0AA Zn1 143.0(3) . . . . ?
C1AA C0AA O1AA Zn2 169.6(2) . . . . ?
C1AA C2AA C3AA C4AA 1.4(7) . . . . ?
C1AA C7 C14 C9 112.3(4) . . . . ?
C1AA C7 C14 C13 -69.2(5) . . . . ?
C2AA C1AA C7 C6 -3.3(5) . . . . ?
C2AA C1AA C7 C14 -176.9(4) . . . . ?
C2AA C3AA C4AA C6 -2.2(7) . . . . ?
C2AA C3AA C4AA C8 177.0(4) . . . . ?
C3AA C4AA C6 C7 0.3(6) . . . . ?
C3AA C4AA C8 O3 -0.1(7) . . . . ?
C3AA C4AA C8 O4 -175.9(5) . . . . ?
C4AA C6 C7 C1AA 2.4(6) . . . . ?
C4AA C6 C7 C14 176.4(4) . . . . ?
C4AA C8 O3 Zn3 -172.6(3) . . . 1_554 ?
C6 C4AA C8 O3 179.1(4) . . . . ?
C6 C4AA C8 O4 3.3(8) . . . . ?
C6 C7 C14 C9 -61.3(5) . . . . ?
C6 C7 C14 C13 117.2(4) . . . . ?
C7 C1AA C2AA C3AA 1.4(6) . . . . ?
C8 C4AA C6 C7 -178.9(4) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C9 C10 C15 O5 0.6(5) . . . . ?
C9 C10 C15 O6 -179.4(3) . . . . ?
C10 C9 C14 C7 179.0(3) . . . . ?
C10 C9 C14 C13 0.5(5) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C10 C11 C12 C16 -176.1(3) . . . . ?
C10 C15 O5 Zn3 -169.3(3) . . . 2_666 ?
C10 C15 O6 Zn2 -179.7(2) . . . 2_666 ?
C11 C10 C15 O5 179.4(3) . . . . ?
C11 C10 C15 O6 -0.7(5) . . . . ?
C11 C12 C13 C14 -2.2(5) . . . . ?
C11 C12 C16 C17 59.0(4) . . . . ?
C11 C12 C16 C22 -125.1(3) . . . . ?
C12 C13 C14 C7 -177.1(3) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C12 C16 C17 C18 176.5(3) . . . . ?
C12 C16 C22 C21 -174.5(3) . . . . ?
C12 C16 C22 C23 11.4(5) . . . . ?
C13 C12 C16 C17 -118.3(4) . . . . ?
C13 C12 C16 C22 57.5(4) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
C14 C9 C10 C15 177.4(3) . . . . ?
C15 C10 C11 C12 -178.2(3) . . . . ?
C16 C12 C13 C14 175.1(3) . . . . ?
C16 C17 C18 C19 -179.6(3) . . . . ?
C16 C17 C18 C20 -0.9(5) . . . . ?
C16 C22 C23 O9 57.2(4) . . . . ?
C16 C22 C23 O10 -126.2(3) . . . . ?
C17 C16 C22 C21 1.4(5) . . . . ?
C17 C16 C22 C23 -172.7(3) . . . . ?
C17 C18 C19 O7 8.0(5) . . . . ?
C17 C18 C19 O8 -171.9(4) . . . . ?
C17 C18 C20 C21 -0.5(6) . . . . ?
C18 C19 O7 Zn2 177.0(2) . . . 1_545 ?
C18 C20 C21 C22 2.3(6) . . . . ?
C19 C18 C20 C21 178.2(3) . . . . ?
C20 C18 C19 O7 -170.7(3) . . . . ?
C20 C18 C19 O8 9.4(5) . . . . ?
C20 C21 C22 C16 -2.8(6) . . . . ?
C20 C21 C22 C23 171.4(3) . . . . ?
C21 C22 C23 O9 -117.0(4) . . . . ?
C21 C22 C23 O10 59.6(4) . . . . ?
C22 C16 C17 C18 0.5(5) . . . . ?
C22 C23 O9 Zn3 164.7(2) . . . . ?
C22 C23 O10 Zn1 142.6(2) . . . . ?
O0AA C0AA C1AA C2AA -121.2(4) . . . . ?
O0AA C0AA C1AA C7 59.6(5) . . . . ?
O0AA C0AA O1AA Zn2 -10.3(5) . . . . ?
O1AA C0AA C1AA C2AA 58.8(5) . . . . ?
O1AA C0AA C1AA C7 -120.4(4) . . . . ?
O1AA C0AA O0AA Zn1 -37.0(6) . . . . ?
O4 C8 O3 Zn3 3.1(7) . . . 1_554 ?
O5 C15 O6 Zn2 0.3(6) . . . 2_666 ?
O6 C15 O5 Zn3 10.7(6) . . . 2_666 ?
O8 C19 O7 Zn2 -3.1(5) . . . 1_545 ?
O9 C23 O10 Zn1 -41.2(5) . . . . ?
O10 C23 O9 Zn3 -11.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (Version = 160117)
# 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 -0.035 0.003 0.002 952 454 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_w_sqd
_database_code_depnum_ccdc_archive 'CCDC 1510774'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_audit_creation_date             2017-01-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C46 H32 O28 Zn6)'
_chemical_formula_sum            'C23 H15 O14 Zn3'
_chemical_formula_weight         711.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   20.137(11)
_cell_length_b                   10.702(6)
_cell_length_c                   11.418(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2461(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'Higashi, T. (1995). Program for Absorption Correction.Rigaku Corporation, Tokyo, Japan.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20812
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.6419
	          2theta: 29.4915
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.6419
	          2theta: 29.4915
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.6419
	          2theta: 29.4915
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.019991
_diffrn_orient_matrix_UB_12      0.084361
_diffrn_orient_matrix_UB_13      0.034863
_diffrn_orient_matrix_UB_21      0.041011
_diffrn_orient_matrix_UB_22      -0.037658
_diffrn_orient_matrix_UB_23      0.067607
_diffrn_orient_matrix_UB_31      0.042573
_diffrn_orient_matrix_UB_32      0.000474
_diffrn_orient_matrix_UB_33      -0.025561
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4084
_reflns_number_total             4495
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All H(H,H) groups
2. Restrained distances
 O6-H6
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.0012 and sigma for terminal atoms of 0.0024
4.a Riding coordinates:
 O8(H7A,H7B,H6)
4.b Rotating group:
 O8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.86070(8) 0.54570(8) 0.0353(3) Uani 1 2 d S T P . .
Zn2 Zn 0.07895(3) 1.12913(5) 0.45551(7) 0.0336(2) Uani 1 1 d . . . . .
C1 C 0.1035(3) 0.8964(5) 0.3426(5) 0.0312(12) Uani 1 1 d . . . . .
C2 C 0.1420(3) 0.8257(5) 0.2509(5) 0.0342(13) Uani 1 1 d . . . . .
C3 C 0.1247(3) 0.7074(6) 0.2111(6) 0.0397(14) Uani 1 1 d . . . . .
C4 C 0.1696(4) 0.6439(6) 0.1392(8) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.1594 0.5634 0.1145 0.071 Uiso 1 1 calc R . . . .
C5 C 0.2280(3) 0.6963(7) 0.1043(8) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.2563 0.6531 0.0543 0.074 Uiso 1 1 calc R . . . .
C6 C 0.2452(3) 0.8168(7) 0.1447(7) 0.0540(18) Uani 1 1 d . . . . .
C7 C 0.2035(3) 0.8779(5) 0.2158(6) 0.0397(15) Uani 1 1 d . . . . .
H7 H 0.2152 0.9568 0.2429 0.048 Uiso 1 1 calc R . . . .
C8 C 0.3096(4) 0.8731(6) 0.1036(7) 0.0501(17) Uani 1 1 d . . . . .
C9 C 0.0000 0.7062(7) 0.2204(8) 0.0378(19) Uani 1 2 d S T P . .
H9 H 0.0000 0.7883 0.1936 0.045 Uiso 1 2 calc RS T P . .
C10 C 0.0607(3) 0.6454(5) 0.2402(6) 0.0344(13) Uani 1 1 d . . . . .
C11 C 0.0608(3) 0.5229(5) 0.2829(6) 0.0338(12) Uani 1 1 d . . . . .
H11 H 0.1008 0.4825 0.2979 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0000 0.4605(7) 0.3032(8) 0.0346(18) Uani 1 2 d S T P . .
C13 C 0.0000 0.3347(8) 0.3517(8) 0.0352(17) Uani 1 2 d S T P . .
O1 O 0.0737(2) 0.8383(4) 0.4189(4) 0.0439(12) Uani 1 1 d . . . . .
O2 O 0.1047(2) 1.0162(4) 0.3317(5) 0.0512(12) Uani 1 1 d . . . . .
O3 O 0.3220(3) 0.9826(6) 0.1357(6) 0.0828(18) Uani 1 1 d . U . . .
O4 O 0.3462(2) 0.8087(5) 0.0388(6) 0.0679(14) Uani 1 1 d . . . . .
O5 O 0.0552(2) 0.2828(4) 0.3705(5) 0.0498(11) Uani 1 1 d . . . . .
O6 O 0.0000 1.0627(5) 0.5342(5) 0.0353(12) Uani 1 2 d DS T P . .
O7 O 0.0733(3) 0.8673(4) 0.6729(6) 0.0570(14) Uani 1 1 d . . . . .
O8 O 0.0000 0.6675(7) 0.5699(8) 0.077(3) Uani 1 2 d S T P . .
H7A H 0.1094 0.8517 0.7153 0.092 Uiso 1 1 d R . . . .
H7B H 0.0609 0.9419 0.7115 0.092 Uiso 1 1 d R . . . .
H6 H 0.0000 1.1087 0.5919 0.010(18) Uiso 1 2 d DRS T P . .
H8A H 0.0000 0.6279 0.6344 0.016 Uiso 1 2 d GRS T P . .
H8B H 0.0000 0.6158 0.5134 0.016 Uiso 1 2 d GRS T P . .


_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 O1 2.087(5) . ?
Zn1 O1 2.088(5) 3 ?
Zn1 O6 2.166(5) . ?
Zn1 O7 2.073(6) . ?
Zn1 O7 2.073(6) 3 ?
Zn1 O8 2.086(7) . ?
Zn2 O2 1.931(5) . ?
Zn2 O4 1.902(5) 2_575 ?
Zn2 O5 1.969(4) 1_565 ?
Zn2 O6 1.960(4) . ?
C1 C2 1.507(8) . ?
C1 O1 1.226(7) . ?
C1 O2 1.288(7) . ?
C2 C3 1.390(8) . ?
C2 C7 1.416(8) . ?
C3 C4 1.397(9) . ?
C3 C10 1.488(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(10) . ?
C6 C7 1.338(10) . ?
C6 C8 1.505(9) . ?
C7 H7 0.9300 . ?
C8 O3 1.253(9) . ?
C8 O4 1.252(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.403(7) . ?
C9 C10 1.403(7) 3 ?
C10 C11 1.399(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.414(7) . ?
C12 C11 1.414(7) 3 ?
C12 C13 1.456(11) . ?
C13 O5 1.260(6) 3 ?
C13 O5 1.260(6) . ?
O4 Zn2 1.902(5) 2_574 ?
O5 Zn2 1.969(4) 1_545 ?
O6 Zn2 1.960(3) 3 ?
O6 H6 0.8222 . ?
O7 H7A 0.8881 . ?
O7 H7B 0.9450 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8499 . ?

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
O1 Zn1 O1 90.7(3) . 3 ?
O1 Zn1 O6 94.15(17) . . ?
O1 Zn1 O6 94.15(17) 3 . ?
O7 Zn1 O1 89.0(2) 3 3 ?
O7 Zn1 O1 89.0(2) . . ?
O7 Zn1 O1 175.37(18) 3 . ?
O7 Zn1 O1 175.37(18) . 3 ?
O7 Zn1 O6 90.48(17) 3 . ?
O7 Zn1 O6 90.48(17) . . ?
O7 Zn1 O7 90.9(4) . 3 ?
O7 Zn1 O8 86.6(2) . . ?
O7 Zn1 O8 86.6(2) 3 . ?
O8 Zn1 O1 88.7(2) . . ?
O8 Zn1 O1 88.7(2) . 3 ?
O8 Zn1 O6 175.9(3) . . ?
O2 Zn2 O5 103.1(2) . 1_565 ?
O2 Zn2 O6 109.1(2) . . ?
O4 Zn2 O2 111.8(2) 2_575 . ?
O4 Zn2 O5 98.5(2) 2_575 1_565 ?
O4 Zn2 O6 122.7(3) 2_575 . ?
O6 Zn2 O5 109.37(18) . 1_565 ?
O1 C1 C2 119.4(5) . . ?
O1 C1 O2 125.7(6) . . ?
O2 C1 C2 114.9(5) . . ?
C3 C2 C1 123.7(5) . . ?
C3 C2 C7 119.1(5) . . ?
C7 C2 C1 116.7(5) . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 C10 123.4(5) . . ?
C4 C3 C10 118.4(5) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(6) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C8 118.3(6) . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 C8 122.3(6) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.9(6) . . ?
C6 C7 H7 119.1 . . ?
O3 C8 C6 117.1(7) . . ?
O4 C8 C6 118.2(6) . . ?
O4 C8 O3 124.7(7) . . ?
C10 C9 H9 119.4 . . ?
C10 C9 H9 119.4 3 . ?
C10 C9 C10 121.1(7) 3 . ?
C9 C10 C3 120.8(5) . . ?
C11 C10 C3 119.6(5) . . ?
C11 C10 C9 119.5(5) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C11 120.1(7) 3 . ?
C11 C12 C13 119.9(3) 3 . ?
C11 C12 C13 119.9(3) . . ?
O5 C13 C12 118.2(4) 3 . ?
O5 C13 C12 118.2(4) . . ?
O5 C13 O5 123.7(8) 3 . ?
C1 O1 Zn1 141.4(4) . . ?
C1 O2 Zn2 123.1(4) . . ?
C8 O4 Zn2 124.8(4) . 2_574 ?
C13 O5 Zn2 131.8(4) . 1_545 ?
Zn1 O6 H6 123.3 . . ?
Zn2 O6 Zn1 112.95(17) . . ?
Zn2 O6 Zn1 112.95(17) 3 . ?
Zn2 O6 Zn2 108.5(3) 3 . ?
Zn2 O6 H6 98.7 . . ?
Zn2 O6 H6 98.7 3 . ?
Zn1 O7 H7A 163.3 . . ?
Zn1 O7 H7B 99.6 . . ?
H7A O7 H7B 96.9 . . ?
Zn1 O8 H8A 127.5 . . ?
Zn1 O8 H8B 123.0 . . ?
H8A O8 H8B 109.5 . . ?

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
C1 C2 C3 C4 -170.5(6) . . . . ?
C1 C2 C3 C10 10.1(10) . . . . ?
C1 C2 C7 C6 172.6(6) . . . . ?
C2 C1 O1 Zn1 -164.0(5) . . . . ?
C2 C1 O2 Zn2 -164.3(4) . . . . ?
C2 C3 C4 C5 -2.4(13) . . . . ?
C2 C3 C10 C9 52.7(10) . . . . ?
C2 C3 C10 C11 -130.1(7) . . . . ?
C3 C2 C7 C6 0.5(10) . . . . ?
C3 C4 C5 C6 2.2(14) . . . . ?
C3 C10 C11 C12 -175.8(6) . . . . ?
C4 C3 C10 C9 -126.7(8) . . . . ?
C4 C3 C10 C11 50.5(10) . . . . ?
C4 C5 C6 C7 -0.6(12) . . . . ?
C4 C5 C6 C8 -179.3(8) . . . . ?
C5 C6 C7 C2 -0.7(11) . . . . ?
C5 C6 C8 O3 176.3(8) . . . . ?
C5 C6 C8 O4 -2.5(12) . . . . ?
C6 C8 O4 Zn2 168.4(5) . . . 2_574 ?
C7 C2 C3 C4 1.0(10) . . . . ?
C7 C2 C3 C10 -178.4(6) . . . . ?
C7 C6 C8 O3 -2.4(12) . . . . ?
C7 C6 C8 O4 178.8(7) . . . . ?
C8 C6 C7 C2 177.9(7) . . . . ?
C9 C10 C11 C12 1.4(11) . . . . ?
C10 C3 C4 C5 177.0(8) . . . . ?
C10 C9 C10 C3 175.7(5) 3 . . . ?
C10 C9 C10 C11 -1.5(13) 3 . . . ?
C10 C11 C12 C11 -1.4(13) . . . 3 ?
C10 C11 C12 C13 -177.8(7) . . . . ?
C11 C12 C13 O5 -2.5(13) . . . . ?
C11 C12 C13 O5 178.8(7) . . . 3 ?
C11 C12 C13 O5 2.5(13) 3 . . 3 ?
C11 C12 C13 O5 -178.8(7) 3 . . . ?
C12 C13 O5 Zn2 169.1(6) . . . 1_545 ?
O1 C1 C2 C3 30.4(9) . . . . ?
O1 C1 C2 C7 -141.3(6) . . . . ?
O1 C1 O2 Zn2 16.4(8) . . . . ?
O2 C1 C2 C3 -148.9(6) . . . . ?
O2 C1 C2 C7 39.4(8) . . . . ?
O2 C1 O1 Zn1 15.3(11) . . . . ?
O3 C8 O4 Zn2 -10.3(13) . . . 2_574 ?
O5 C13 O5 Zn2 -12.3(15) 3 . . 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (Version = 120716)
# 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 -0.005 0.080 -0.057 1453 900 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

