# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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/. 
# 
# Audit and citation data items have may 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_Zn-ETTC
_database_code_depnum_ccdc_archive 'CCDC 1030280'
_audit_update_record             
;
2014-10-21 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H16 O4 Zn'
_chemical_formula_sum            'C27 H16 O4 Zn'
_chemical_formula_weight         469.77

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Ibam '
_symmetry_space_group_name_Hall  '-I 2 2c'

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

_cell_length_a                   36.006(3)
_cell_length_b                   6.0130(5)
_cell_length_c                   31.426(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6803.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1962
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      24.76

_exptl_crystal_description       Plate
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10413
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         25.30
_reflns_number_total             3121
_reflns_number_gt                1738
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3121
_refine_ls_number_parameters     287
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.1294
_refine_ls_wR_factor_ref         0.4214
_refine_ls_wR_factor_gt          0.3903
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_restrained_S_all      1.415
_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 0.0000 0.0000 0.7690(5) 0.041(4) Uani 0.50 2 d SPDU . .
C2 C 0.0000 0.0000 0.7263(5) 0.038(4) Uani 0.50 2 d SPDU . .
C3 C -0.0906(3) -0.256(2) 0.8421(4) 0.040(3) Uani 0.50 1 d PDU . .
C4 C -0.0537(3) -0.304(2) 0.8532(4) 0.046(3) Uani 0.50 1 d PDU . .
H4A H -0.0489 -0.4007 0.8769 0.055 Uiso 0.50 1 d PR . .
C5 C -0.0249(4) -0.218(2) 0.8305(5) 0.053(4) Uani 0.50 1 d PDU . .
H5A H 0.0003 -0.2469 0.8391 0.064 Uiso 0.50 1 d PR . .
C6 C -0.0315(3) -0.091(3) 0.7938(5) 0.048(3) Uani 0.50 1 d PDU . .
C7 C -0.0679(3) -0.015(3) 0.7883(5) 0.050(3) Uani 0.50 1 d PDU . .
H7A H -0.0724 0.1095 0.7698 0.060 Uiso 0.50 1 d PR . .
C8 C -0.0968(4) -0.117(3) 0.8086(5) 0.052(4) Uani 0.50 1 d PDU . .
H8A H -0.1219 -0.0852 0.8004 0.063 Uiso 0.50 1 d PR . .
C9 C -0.1775(3) -0.534(2) 0.9188(5) 0.034(3) Uani 0.50 1 d PDU . .
C10 C -0.1817(4) -0.331(2) 0.8972(4) 0.038(3) Uani 0.50 1 d PDU . .
H10A H -0.2048 -0.2528 0.9000 0.045 Uiso 0.50 1 d PR . .
C11 C -0.1548(3) -0.244(2) 0.8723(4) 0.039(3) Uani 0.50 1 d PDU . .
H11A H -0.1592 -0.1104 0.8565 0.046 Uiso 0.50 1 d PR . .
C12 C -0.1212(3) -0.351(2) 0.8685(5) 0.040(3) Uani 0.50 1 d PDU . .
C13 C -0.1161(4) -0.561(3) 0.8871(6) 0.048(4) Uani 0.50 1 d PDU . .
H13A H -0.0932 -0.6400 0.8833 0.057 Uiso 0.50 1 d PR . .
C14 C -0.1445(4) -0.650(3) 0.9113(5) 0.044(3) Uani 0.50 1 d PDU . .
H14A H -0.1417 -0.7957 0.9234 0.053 Uiso 0.50 1 d PR . .
C15 C -0.2065(3) -0.6206(19) 0.9475(4) 0.025(3) Uani 0.50 1 d PDU . .
C16 C 0.0871(3) 0.282(2) 0.6491(4) 0.044(3) Uani 0.50 1 d PDU . .
C17 C 0.0773(4) 0.059(2) 0.6468(5) 0.058(4) Uani 0.50 1 d PDU . .
H17A H 0.0903 -0.0363 0.6274 0.070 Uiso 0.50 1 d PR . .
C18 C 0.0499(4) -0.027(2) 0.6718(5) 0.055(4) Uani 0.50 1 d PDU . .
H18A H 0.0441 -0.1820 0.6695 0.066 Uiso 0.50 1 d PR . .
C19 C 0.0302(4) 0.099(2) 0.7005(5) 0.039(3) Uani 0.50 1 d PDU . .
C20 C 0.0399(5) 0.321(2) 0.7040(6) 0.058(4) Uani 0.50 1 d PDU . .
H20A H 0.0267 0.4134 0.7238 0.070 Uiso 0.50 1 d PR . .
C21 C 0.0682(5) 0.409(2) 0.6802(5) 0.055(4) Uani 0.50 1 d PDU . .
H21A H 0.0753 0.5612 0.6843 0.066 Uiso 0.50 1 d PR . .
C22 C 0.1754(3) 0.540(2) 0.5691(5) 0.041(3) Uani 0.50 1 d PDU . .
C23 C 0.1414(3) 0.646(2) 0.5735(4) 0.046(3) Uani 0.50 1 d PDU . .
H23A H 0.1370 0.7798 0.5577 0.055 Uiso 0.50 1 d PR . .
C24 C 0.1145(4) 0.561(2) 0.5990(5) 0.047(4) Uani 0.50 1 d PDU . .
H24A H 0.0909 0.6356 0.5992 0.057 Uiso 0.50 1 d PR . .
C25 C 0.1183(4) 0.375(2) 0.6244(5) 0.043(3) Uani 0.50 1 d PDU . .
C26 C 0.1507(4) 0.258(3) 0.6147(6) 0.049(4) Uani 0.50 1 d PDU . .
H26A H 0.1532 0.1116 0.6266 0.059 Uiso 0.50 1 d PR . .
C27 C 0.1798(4) 0.343(3) 0.5903(6) 0.049(4) Uani 0.50 1 d PDU . .
H27A H 0.2027 0.2626 0.5879 0.059 Uiso 0.50 1 d PR . .
C28 C 0.2047(3) 0.632(2) 0.5403(4) 0.034(3) Uani 0.50 1 d PDU . .
O1 O -0.2383(3) -0.5403(18) 0.9459(4) 0.031(3) Uani 0.50 1 d PDU . .
O2 O -0.1978(3) -0.7784(16) 0.9714(3) 0.030(2) Uani 0.50 1 d PDU . .
O3 O 0.1951(3) 0.7888(15) 0.5159(3) 0.034(3) Uani 0.50 1 d PDU . .
O4 O 0.2358(3) 0.5456(16) 0.5420(3) 0.018(2) Uani 0.50 1 d PDU . .
Zn1 Zn 0.22983(4) 1.0152(2) 0.5000 0.0372(6) Uani 1 2 d S . .


_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 C2 0.15(3) 7_446 ?
C1 C1 1.19(3) 7_446 ?
C1 C2 1.34(2) . ?
C1 C6 1.480(11) . ?
C1 C6 1.480(11) 2 ?
C1 C19 1.566(17) 8_446 ?
C1 C19 1.566(17) 7_446 ?
C2 C1 0.15(3) 7_446 ?
C2 C6 1.408(16) 8_446 ?
C2 C6 1.408(16) 7_446 ?
C2 C19 1.481(11) 2 ?
C2 C19 1.481(11) . ?
C2 C2 1.49(3) 7_446 ?
C3 C8 1.365(12) . ?
C3 C4 1.400(12) . ?
C3 C12 1.493(11) . ?
C3 C17 1.99(2) 7_446 ?
C4 C5 1.362(14) . ?
C4 C18 1.849(19) 7_446 ?
C4 H4A 0.9601 . ?
C5 C6 1.403(12) . ?
C5 C18 1.466(19) 7_446 ?
C5 H5A 0.9601 . ?
C6 C19 1.16(2) 7_446 ?
C6 C18 1.33(2) 7_446 ?
C6 C7 1.400(12) . ?
C6 C2 1.408(16) 7_446 ?
C7 C8 1.369(14) . ?
C7 C18 1.41(2) 7_446 ?
C7 C19 1.56(2) 7_446 ?
C7 H7A 0.9600 . ?
C8 C18 1.88(2) 7_446 ?
C8 C17 1.89(2) 7_446 ?
C8 H8A 0.9599 . ?
C9 C22 0.592(17) 7_436 ?
C9 C27 0.796(16) 7_436 ?
C9 C14 1.399(12) . ?
C9 C10 1.405(12) . ?
C9 C15 1.476(12) . ?
C9 C23 1.706(18) 7_436 ?
C9 C28 1.898(17) 7_436 ?
C9 C26 1.900(18) 7_436 ?
C10 C22 1.33(2) 7_436 ?
C10 C11 1.350(13) . ?
C10 C23 1.72(2) 7_436 ?
C10 C27 2.00(2) 7_436 ?
C10 H10A 0.9601 . ?
C11 C12 1.376(12) . ?
C11 C23 1.89(2) 7_436 ?
C11 H11A 0.9600 . ?
C12 C24 1.17(2) 7_436 ?
C12 C13 1.399(12) . ?
C12 C25 1.66(2) 7_436 ?
C12 C23 1.963(18) 7_436 ?
C13 C25 0.54(2) 7_436 ?
C13 C24 0.86(2) 7_436 ?
C13 C14 1.383(14) . ?
C13 C26 1.66(2) 7_436 ?
C13 C16 1.81(2) 7_436 ?
C13 C23 1.97(2) 7_436 ?
C13 H13A 0.9601 . ?
C14 C26 1.01(2) 7_436 ?
C14 C27 1.27(2) 7_436 ?
C14 C25 1.474(18) 7_436 ?
C14 C24 1.70(2) 7_436 ?
C14 C22 1.713(18) 7_436 ?
C14 C23 1.85(2) 7_436 ?
C14 H14A 0.9599 . ?
C15 O1 1.241(11) . ?
C15 O2 1.249(11) . ?
C15 O4 1.488(15) 7_436 ?
C15 C27 1.546(17) 7_436 ?
C15 C28 1.569(16) 7_436 ?
C15 C22 1.570(16) 7_436 ?
C16 C17 1.385(12) . ?
C16 C21 1.415(12) . ?
C16 C25 1.475(12) . ?
C16 C13 1.81(2) 7_456 ?
C17 C18 1.362(14) . ?
C17 C8 1.89(2) 7_446 ?
C17 C3 1.99(2) 7_446 ?
C17 H17A 0.9600 . ?
C18 C6 1.33(2) 7_446 ?
C18 C19 1.377(12) . ?
C18 C7 1.41(2) 7_446 ?
C18 C5 1.466(19) 7_446 ?
C18 C4 1.849(19) 7_446 ?
C18 C8 1.88(2) 7_446 ?
C18 H18A 0.9600 . ?
C19 C6 1.16(2) 7_446 ?
C19 C20 1.384(12) . ?
C19 C7 1.56(2) 7_446 ?
C19 C1 1.566(17) 7_446 ?
C20 C21 1.369(14) . ?
C20 H20A 0.9600 . ?
C21 H21A 0.9600 . ?
C22 C9 0.592(17) 7_456 ?
C22 C10 1.33(2) 7_456 ?
C22 C27 1.370(12) . ?
C22 C23 1.384(12) . ?
C22 C28 1.493(12) . ?
C22 C15 1.570(16) 7_456 ?
C22 C14 1.713(18) 7_456 ?
C23 C24 1.356(13) . ?
C23 C9 1.706(18) 7_456 ?
C23 C10 1.72(2) 7_456 ?
C23 C14 1.85(2) 7_456 ?
C23 C11 1.89(2) 7_456 ?
C23 C12 1.963(18) 7_456 ?
C23 C13 1.97(2) 7_456 ?
C23 H23A 0.9601 . ?
C24 C13 0.86(2) 7_456 ?
C24 C12 1.17(2) 7_456 ?
C24 C25 1.384(12) . ?
C24 C14 1.70(2) 7_456 ?
C24 H24A 0.9598 . ?
C25 C13 0.54(2) 7_456 ?
C25 C26 1.396(12) . ?
C25 C14 1.474(18) 7_456 ?
C25 C12 1.66(2) 7_456 ?
C26 C14 1.01(2) 7_456 ?
C26 C27 1.395(14) . ?
C26 C13 1.66(2) 7_456 ?
C26 C9 1.900(18) 7_456 ?
C26 H26A 0.9600 . ?
C27 C9 0.796(16) 7_456 ?
C27 C14 1.27(2) 7_456 ?
C27 C15 1.546(17) 7_456 ?
C27 C10 2.00(2) 7_456 ?
C27 H27A 0.9600 . ?
C28 O4 1.236(11) . ?
C28 O3 1.263(11) . ?
C28 C15 1.569(16) 7_456 ?
C28 O1 1.651(15) 7_456 ?
C28 C9 1.897(17) 7_456 ?
O1 O4 0.646(13) 7_436 ?
O1 C28 1.651(15) 7_436 ?
O1 Zn1 2.078(12) 5_435 ?
O2 O2 1.800(19) 10_557 ?
O2 Zn1 1.918(9) 7_426 ?
O3 O3 0.999(19) 10_556 ?
O3 Zn1 1.915(10) . ?
O4 O1 0.646(13) 7_456 ?
O4 C15 1.488(15) 7_456 ?
O4 Zn1 1.820(10) 3_546 ?
Zn1 O4 1.820(10) 12_665 ?
Zn1 O4 1.820(10) 3_556 ?
Zn1 O3 1.915(10) 10_556 ?
Zn1 O2 1.918(9) 7_466 ?
Zn1 O2 1.918(9) 16_574 ?
Zn1 O1 2.078(12) 14_566 ?
Zn1 O1 2.078(12) 5_564 ?

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
C2 C1 C1 180.00(3) 7_446 7_446 ?
C2 C1 C2 180.00(5) 7_446 . ?
C1 C1 C2 0.000(3) 7_446 . ?
C2 C1 C6 58.2(8) 7_446 . ?
C1 C1 C6 121.8(8) 7_446 . ?
C2 C1 C6 121.8(8) . . ?
C2 C1 C6 58.2(8) 7_446 2 ?
C1 C1 C6 121.8(8) 7_446 2 ?
C2 C1 C6 121.8(8) . 2 ?
C6 C1 C6 116.4(15) . 2 ?
C2 C1 C19 52.3(8) 7_446 8_446 ?
C1 C1 C19 127.7(8) 7_446 8_446 ?
C2 C1 C19 127.7(8) . 8_446 ?
C6 C1 C19 93.9(11) . 8_446 ?
C6 C1 C19 44.6(9) 2 8_446 ?
C2 C1 C19 52.3(8) 7_446 7_446 ?
C1 C1 C19 127.7(8) 7_446 7_446 ?
C2 C1 C19 127.7(8) . 7_446 ?
C6 C1 C19 44.6(9) . 7_446 ?
C6 C1 C19 93.9(11) 2 7_446 ?
C19 C1 C19 104.7(16) 8_446 7_446 ?
C1 C2 C1 0.00(5) 7_446 . ?
C1 C2 C6 116.7(10) 7_446 8_446 ?
C1 C2 C6 116.7(10) . 8_446 ?
C1 C2 C6 116.7(10) 7_446 7_446 ?
C1 C2 C6 116.7(10) . 7_446 ?
C6 C2 C6 127(2) 8_446 7_446 ?
C1 C2 C19 123.2(8) 7_446 2 ?
C1 C2 C19 123.2(7) . 2 ?
C6 C2 C19 47.2(10) 8_446 2 ?
C6 C2 C19 100.8(12) 7_446 2 ?
C1 C2 C19 123.2(8) 7_446 . ?
C1 C2 C19 123.2(7) . . ?
C6 C2 C19 100.8(12) 8_446 . ?
C6 C2 C19 47.2(10) 7_446 . ?
C19 C2 C19 113.7(15) 2 . ?
C1 C2 C2 0.00(3) 7_446 7_446 ?
C1 C2 C2 0.000(3) . 7_446 ?
C6 C2 C2 116.7(10) 8_446 7_446 ?
C6 C2 C2 116.7(10) 7_446 7_446 ?
C19 C2 C2 123.2(7) 2 7_446 ?
C19 C2 C2 123.2(7) . 7_446 ?
C8 C3 C4 118.3(10) . . ?
C8 C3 C12 122.7(9) . . ?
C4 C3 C12 118.9(9) . . ?
C8 C3 C17 65.7(10) . 7_446 ?
C4 C3 C17 85.7(9) . 7_446 ?
C12 C3 C17 116.5(10) . 7_446 ?
C5 C4 C3 121.0(11) . . ?
C5 C4 C18 51.6(8) . 7_446 ?
C3 C4 C18 77.2(8) . 7_446 ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.1 . . ?
C18 C4 H4A 149.4 7_446 . ?
C4 C5 C6 120.5(11) . . ?
C4 C5 C18 81.6(9) . 7_446 ?
C6 C5 C18 55.0(10) . 7_446 ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 119.2 . . ?
C18 C5 H5A 137.2 7_446 . ?
C19 C6 C18 66.9(12) 7_446 7_446 ?
C19 C6 C7 74.5(13) 7_446 . ?
C18 C6 C7 62.3(12) 7_446 . ?
C19 C6 C5 114.0(17) 7_446 . ?
C18 C6 C5 64.9(11) 7_446 . ?
C7 C6 C5 116.0(11) . . ?
C19 C6 C2 69.7(9) 7_446 7_446 ?
C18 C6 C2 131.0(17) 7_446 7_446 ?
C7 C6 C2 124.8(11) . 7_446 ?
C5 C6 C2 116.4(11) . 7_446 ?
C19 C6 C1 71.6(11) 7_446 . ?
C18 C6 C1 134.8(16) 7_446 . ?
C7 C6 C1 122.0(10) . . ?
C5 C6 C1 120.3(10) . . ?
C2 C6 C1 5.1(9) 7_446 . ?
C8 C7 C6 120.6(11) . . ?
C8 C7 C18 84.9(11) . 7_446 ?
C6 C7 C18 56.3(10) . 7_446 ?
C8 C7 C19 139.1(15) . 7_446 ?
C6 C7 C19 45.7(10) . 7_446 ?
C18 C7 C19 54.9(8) 7_446 7_446 ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 119.2 . . ?
C18 C7 H7A 130.9 7_446 . ?
C19 C7 H7A 86.6 7_446 . ?
C3 C8 C7 120.6(11) . . ?
C3 C8 C18 77.0(9) . 7_446 ?
C7 C8 C18 48.5(9) . 7_446 ?
C3 C8 C17 73.2(10) . 7_446 ?
C7 C8 C17 79.1(12) . 7_446 ?
C18 C8 C17 42.4(6) 7_446 7_446 ?
C3 C8 H8A 119.1 . . ?
C7 C8 H8A 120.1 . . ?
C18 C8 H8A 151.5 7_446 . ?
C17 C8 H8A 116.1 7_446 . ?
C22 C9 C27 161(3) 7_436 7_436 ?
C22 C9 C14 112(2) 7_436 . ?
C27 C9 C14 64.0(15) 7_436 . ?
C22 C9 C10 71(2) 7_436 . ?
C27 C9 C10 128(2) 7_436 . ?
C14 C9 C10 116.4(10) . . ?
C22 C9 C15 88.0(17) 7_436 . ?
C27 C9 C15 79.7(14) 7_436 . ?
C14 C9 C15 121.9(9) . . ?
C10 C9 C15 121.7(9) . . ?
C22 C9 C23 48.2(14) 7_436 7_436 ?
C27 C9 C23 135.6(16) 7_436 7_436 ?
C14 C9 C23 72.2(10) . 7_436 ?
C10 C9 C23 66.5(9) . 7_436 ?
C15 C9 C23 132.5(12) . 7_436 ?
C22 C9 C28 40.0(14) 7_436 7_436 ?
C27 C9 C28 132.8(15) 7_436 7_436 ?
C14 C9 C28 144.6(13) . 7_436 ?
C10 C9 C28 79.3(8) . 7_436 ?
C15 C9 C28 53.7(7) . 7_436 ?
C23 C9 C28 87.9(8) 7_436 7_436 ?
C22 C9 C26 142(2) 7_436 7_436 ?
C27 C9 C26 40.6(12) 7_436 7_436 ?
C14 C9 C26 31.2(9) . 7_436 ?
C10 C9 C26 111.1(10) . 7_436 ?
C15 C9 C26 117.8(9) . 7_436 ?
C23 C9 C26 96.2(8) 7_436 7_436 ?
C28 C9 C26 169.6(10) 7_436 7_436 ?
C22 C10 C11 124.3(11) 7_436 . ?
C22 C10 C9 24.8(7) 7_436 . ?
C11 C10 C9 122.6(11) . . ?
C22 C10 C23 52.0(7) 7_436 7_436 ?
C11 C10 C23 74.8(8) . 7_436 ?
C9 C10 C23 65.2(8) . 7_436 ?
C22 C10 C27 43.0(7) 7_436 7_436 ?
C11 C10 C27 117.8(9) . 7_436 ?
C9 C10 C27 18.2(8) . 7_436 ?
C23 C10 C27 77.6(8) 7_436 7_436 ?
C22 C10 H10A 111.2 7_436 . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 118.4 . . ?
C23 C10 H10A 136.3 7_436 . ?
C27 C10 H10A 119.5 7_436 . ?
C10 C11 C12 120.1(10) . . ?
C10 C11 C23 61.6(7) . 7_436 ?
C12 C11 C23 71.9(9) . 7_436 ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 119.4 . . ?
C23 C11 H11A 143.4 7_436 . ?
C24 C12 C11 108.4(12) 7_436 . ?
C24 C12 C13 37.6(10) 7_436 . ?
C11 C12 C13 119.9(10) . . ?
C24 C12 C3 120.1(12) 7_436 . ?
C11 C12 C3 121.3(9) . . ?
C13 C12 C3 118.7(9) . . ?
C24 C12 C25 55.2(9) 7_436 7_436 ?
C11 C12 C25 120.4(9) . 7_436 ?
C13 C12 C25 17.6(11) . 7_436 ?
C3 C12 C25 114.0(9) . 7_436 ?
C24 C12 C23 42.6(8) 7_436 7_436 ?
C11 C12 C23 66.3(8) . 7_436 ?
C13 C12 C23 69.6(10) . 7_436 ?
C3 C12 C23 142.5(12) . 7_436 ?
C25 C12 C23 83.7(7) 7_436 7_436 ?
C25 C13 C24 167(4) 7_436 7_436 ?
C25 C13 C14 89(2) 7_436 . ?
C24 C13 C14 96.1(18) 7_436 . ?
C25 C13 C12 110(3) 7_436 . ?
C24 C13 C12 56.8(15) 7_436 . ?
C14 C13 C12 119.0(11) . . ?
C25 C13 C26 52.5(19) 7_436 7_436 ?
C24 C13 C26 129.4(16) 7_436 7_436 ?
C14 C13 C26 37.5(10) . 7_436 ?
C12 C13 C26 118.7(14) . 7_436 ?
C25 C13 C16 44.0(19) 7_436 7_436 ?
C24 C13 C16 136.7(15) 7_436 7_436 ?
C14 C13 C16 124.5(13) . 7_436 ?
C12 C13 C16 106.5(11) . 7_436 ?
C26 C13 C16 93.8(11) 7_436 7_436 ?
C25 C13 C23 144(3) 7_436 7_436 ?
C24 C13 C23 34.3(11) 7_436 7_436 ?
C14 C13 C23 63.9(10) . 7_436 ?
C12 C13 C23 68.8(10) . 7_436 ?
C26 C13 C23 95.1(8) 7_436 7_436 ?
C16 C13 C23 171.1(11) 7_436 7_436 ?
C25 C13 H13A 71.3 7_436 . ?
C24 C13 H13A 115.4 7_436 . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C26 C13 H13A 108.2 7_436 . ?
C16 C13 H13A 33.6 7_436 . ?
C23 C13 H13A 141.8 7_436 . ?
C26 C14 C27 74.4(14) 7_436 7_436 ?
C26 C14 C13 86.1(15) 7_436 . ?
C27 C14 C13 136.7(16) 7_436 . ?
C26 C14 C9 102.9(16) 7_436 . ?
C27 C14 C9 34.3(7) 7_436 . ?
C13 C14 C9 121.7(11) . . ?
C26 C14 C25 65.3(11) 7_436 7_436 ?
C27 C14 C25 127.8(17) 7_436 7_436 ?
C13 C14 C25 21.3(10) . 7_436 ?
C9 C14 C25 128.4(12) . 7_436 ?
C26 C14 C24 113.3(14) 7_436 7_436 ?
C27 C14 C24 130.5(13) 7_436 7_436 ?
C13 C14 C24 30.0(9) . 7_436 ?
C9 C14 C24 101.4(10) . 7_436 ?
C25 C14 C24 51.1(7) 7_436 7_436 ?
C26 C14 C22 120.9(16) 7_436 7_436 ?
C27 C14 C22 52.1(7) 7_436 7_436 ?
C13 C14 C22 114.6(11) . 7_436 ?
C9 C14 C22 18.7(8) . 7_436 ?
C25 C14 C22 128.4(12) 7_436 7_436 ?
C24 C14 C22 88.9(9) 7_436 7_436 ?
C26 C14 C23 138.6(16) 7_436 7_436 ?
C27 C14 C23 95.7(10) 7_436 7_436 ?
C13 C14 C23 73.8(11) . 7_436 ?
C9 C14 C23 61.6(9) . 7_436 ?
C25 C14 C23 93.4(9) 7_436 7_436 ?
C24 C14 C23 44.7(6) 7_436 7_436 ?
C22 C14 C23 45.6(6) 7_436 7_436 ?
C26 C14 H14A 81.2 7_436 . ?
C27 C14 H14A 95.4 7_436 . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 118.5 . . ?
C25 C14 H14A 109.2 7_436 . ?
C24 C14 H14A 133.6 7_436 . ?
C22 C14 H14A 122.3 7_436 . ?
C23 C14 H14A 140.2 7_436 . ?
O1 C15 O2 123.4(10) . . ?
O1 C15 C9 119.3(9) . . ?
O2 C15 C9 117.2(9) . . ?
O1 C15 O4 25.4(6) . 7_436 ?
O2 C15 O4 123.7(10) . 7_436 ?
C9 C15 O4 113.5(9) . 7_436 ?
O1 C15 C27 126.7(12) . 7_436 ?
O2 C15 C27 101.5(11) . 7_436 ?
C9 C15 C27 30.5(7) . 7_436 ?
O4 C15 C27 134.8(11) 7_436 7_436 ?
O1 C15 C28 70.9(8) . 7_436 ?
O2 C15 C28 125.4(11) . 7_436 ?
C9 C15 C28 77.0(8) . 7_436 ?
O4 C15 C28 47.6(6) 7_436 7_436 ?
C27 C15 C28 107.2(9) 7_436 7_436 ?
O1 C15 C22 113.8(10) . 7_436 ?
O2 C15 C22 119.2(11) . 7_436 ?
C9 C15 C22 22.1(7) . 7_436 ?
O4 C15 C22 99.4(9) 7_436 7_436 ?
C27 C15 C22 52.1(6) 7_436 7_436 ?
C28 C15 C22 56.8(6) 7_436 7_436 ?
C17 C16 C21 115.7(10) . . ?
C17 C16 C25 122.3(10) . . ?
C21 C16 C25 121.6(10) . . ?
C17 C16 C13 128.3(10) . 7_456 ?
C21 C16 C13 115.4(10) . 7_456 ?
C25 C16 C13 14.6(8) . 7_456 ?
C18 C17 C16 121.4(11) . . ?
C18 C17 C8 68.3(8) . 7_446 ?
C16 C17 C8 114.0(11) . 7_446 ?
C18 C17 C3 73.2(8) . 7_446 ?
C16 C17 C3 148.4(11) . 7_446 ?
C8 C17 C3 41.1(5) 7_446 7_446 ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.1 . . ?
C8 C17 H17A 87.2 7_446 . ?
C3 C17 H17A 54.6 7_446 . ?
C6 C18 C17 160.6(13) 7_446 . ?
C6 C18 C19 50.7(10) 7_446 . ?
C17 C18 C19 122.9(12) . . ?
C6 C18 C7 61.4(9) 7_446 7_446 ?
C17 C18 C7 99.3(10) . 7_446 ?
C19 C18 C7 68.0(11) . 7_446 ?
C6 C18 C5 60.1(8) 7_446 7_446 ?
C17 C18 C5 135.7(12) . 7_446 ?
C19 C18 C5 98.4(9) . 7_446 ?
C7 C18 C5 111.4(13) 7_446 7_446 ?
C6 C18 C4 96.9(11) 7_446 7_446 ?
C17 C18 C4 92.5(9) . 7_446 ?
C19 C18 C4 144.4(10) . 7_446 ?
C7 C18 C4 112.9(13) 7_446 7_446 ?
C5 C18 C4 46.8(7) 7_446 7_446 ?
C6 C18 C8 95.7(13) 7_446 7_446 ?
C17 C18 C8 69.4(9) . 7_446 ?
C19 C18 C8 114.1(13) . 7_446 ?
C7 C18 C8 46.6(7) 7_446 7_446 ?
C5 C18 C8 110.0(12) 7_446 7_446 ?
C4 C18 C8 79.1(8) 7_446 7_446 ?
C6 C18 H18A 70.6 7_446 . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 118.1 . . ?
C7 C18 H18A 102.5 7_446 . ?
C5 C18 H18A 25.3 7_446 . ?
C4 C18 H18A 26.7 7_446 . ?
C8 C18 H18A 86.6 7_446 . ?
C6 C19 C18 62.4(11) 7_446 . ?
C6 C19 C20 158.5(19) 7_446 . ?
C18 C19 C20 116.8(11) . . ?
C6 C19 C2 63.1(9) 7_446 . ?
C18 C19 C2 121.1(10) . . ?
C20 C19 C2 122.1(9) . . ?
C6 C19 C7 59.8(10) 7_446 7_446 ?
C18 C19 C7 57.1(10) . 7_446 ?
C20 C19 C7 100.7(14) . 7_446 ?
C2 C19 C7 109.8(11) . 7_446 ?
C6 C19 C1 63.8(8) 7_446 7_446 ?
C18 C19 C1 123.4(9) . 7_446 ?
C20 C19 C1 119.7(10) . 7_446 ?
C2 C19 C1 4.5(8) . 7_446 ?
C7 C19 C1 107.4(12) 7_446 7_446 ?
C21 C20 C19 121.1(12) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 118.8 . . ?
C20 C21 C16 121.8(11) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 118.6 . . ?
C9 C22 C10 85(2) 7_456 7_456 ?
C9 C22 C27 11.0(18) 7_456 . ?
C10 C22 C27 95.5(13) 7_456 . ?
C9 C22 C23 113.2(17) 7_456 . ?
C10 C22 C23 78.8(10) 7_456 . ?
C27 C22 C23 116.6(11) . . ?
C9 C22 C28 125.3(18) 7_456 . ?
C10 C22 C28 98.4(11) 7_456 . ?
C27 C22 C28 122.3(9) . . ?
C23 C22 C28 121.0(9) . . ?
C9 C22 C15 69.9(16) 7_456 7_456 ?
C10 C22 C15 120.1(12) 7_456 7_456 ?
C27 C22 C15 63.0(8) . 7_456 ?
C23 C22 C15 161.0(13) . 7_456 ?
C28 C22 C15 61.5(7) . 7_456 ?
C9 C22 C14 49.1(17) 7_456 7_456 ?
C10 C22 C14 102.3(10) 7_456 7_456 ?
C27 C22 C14 47.1(9) . 7_456 ?
C23 C22 C14 72.3(9) . 7_456 ?
C28 C22 C14 157.4(12) . 7_456 ?
C15 C22 C14 99.8(9) 7_456 7_456 ?
C24 C23 C22 121.4(10) . . ?
C24 C23 C9 103.0(10) . 7_456 ?
C22 C23 C9 18.6(6) . 7_456 ?
C24 C23 C10 108.5(9) . 7_456 ?
C22 C23 C10 49.2(8) . 7_456 ?
C9 C23 C10 48.3(6) 7_456 7_456 ?
C24 C23 C14 62.0(7) . 7_456 ?
C22 C23 C14 62.1(7) . 7_456 ?
C9 C23 C14 46.2(5) 7_456 7_456 ?
C10 C23 C14 83.7(8) 7_456 7_456 ?
C24 C23 C11 77.4(8) . 7_456 ?
C22 C23 C11 91.4(10) . 7_456 ?
C9 C23 C11 84.2(8) 7_456 7_456 ?
C10 C23 C11 43.5(6) 7_456 7_456 ?
C14 C23 C11 95.1(8) 7_456 7_456 ?
C24 C23 C12 35.9(7) . 7_456 ?
C22 C23 C12 115.2(10) . 7_456 ?
C9 C23 C12 99.0(9) 7_456 7_456 ?
C10 C23 C12 79.4(8) 7_456 7_456 ?
C14 C23 C12 77.9(7) 7_456 7_456 ?
C11 C23 C12 41.8(5) 7_456 7_456 ?
C24 C23 C13 20.9(7) . 7_456 ?
C22 C23 C13 100.6(9) . 7_456 ?
C9 C23 C13 82.3(8) 7_456 7_456 ?
C10 C23 C13 96.0(9) 7_456 7_456 ?
C14 C23 C13 42.3(5) 7_456 7_456 ?
C11 C23 C13 76.8(8) 7_456 7_456 ?
C12 C23 C13 41.6(5) 7_456 7_456 ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 118.5 . . ?
C9 C23 H23A 136.9 7_456 . ?
C10 C23 H23A 110.1 7_456 . ?
C14 C23 H23A 162.6 7_456 . ?
C11 C23 H23A 102.2 7_456 . ?
C12 C23 H23A 114.2 7_456 . ?
C13 C23 H23A 140.8 7_456 . ?
C13 C24 C12 85.6(16) 7_456 7_456 ?
C13 C24 C23 124.8(16) 7_456 . ?
C12 C24 C23 101.5(11) 7_456 . ?
C13 C24 C25 4.9(16) 7_456 . ?
C12 C24 C25 80.7(13) 7_456 . ?
C23 C24 C25 124.9(11) . . ?
C13 C24 C14 53.9(12) 7_456 7_456 ?
C12 C24 C14 111.6(13) 7_456 7_456 ?
C23 C24 C14 73.3(9) . 7_456 ?
C25 C24 C14 55.9(9) . 7_456 ?
C13 C24 H24A 117.1 7_456 . ?
C12 C24 H24A 88.1 7_456 . ?
C23 C24 H24A 117.7 . . ?
C25 C24 H24A 117.4 . . ?
C14 C24 H24A 155.8 7_456 . ?
C13 C25 C24 8(2) 7_456 . ?
C13 C25 C26 110(2) 7_456 . ?
C24 C25 C26 111.4(10) . . ?
C13 C25 C14 70(2) 7_456 7_456 ?
C24 C25 C14 73.0(11) . 7_456 ?
C26 C25 C14 41.1(9) . 7_456 ?
C13 C25 C16 121(2) 7_456 . ?
C24 C25 C16 122.4(10) . . ?
C26 C25 C16 124.0(9) . . ?
C14 C25 C16 148.1(14) 7_456 . ?
C13 C25 C12 52(2) 7_456 7_456 ?
C24 C25 C12 44.1(9) . 7_456 ?
C26 C25 C12 118.4(11) . 7_456 ?
C14 C25 C12 99.4(9) 7_456 7_456 ?
C16 C25 C12 110.7(9) . 7_456 ?
C14 C26 C27 61.4(12) 7_456 . ?
C14 C26 C25 73.6(12) 7_456 . ?
C27 C26 C25 124.1(11) . . ?
C14 C26 C13 56.4(11) 7_456 7_456 ?
C27 C26 C13 107.6(11) . 7_456 ?
C25 C26 C13 17.7(8) . 7_456 ?
C14 C26 C9 45.9(9) 7_456 7_456 ?
C27 C26 C9 21.8(6) . 7_456 ?
C25 C26 C9 102.3(9) . 7_456 ?
C13 C26 C9 85.9(8) 7_456 7_456 ?
C14 C26 H26A 146.7 7_456 . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 117.2 . . ?
C13 C26 H26A 133.6 7_456 . ?
C9 C26 H26A 140.4 7_456 . ?
C9 C27 C14 81.7(15) 7_456 7_456 ?
C9 C27 C22 8.1(14) 7_456 . ?
C14 C27 C22 80.8(12) 7_456 . ?
C9 C27 C26 117.6(16) 7_456 . ?
C14 C27 C26 44.2(10) 7_456 . ?
C22 C27 C26 120.0(11) . . ?
C9 C27 C15 69.9(12) 7_456 7_456 ?
C14 C27 C15 126.0(15) 7_456 7_456 ?
C22 C27 C15 64.8(8) . 7_456 ?
C26 C27 C15 160.3(19) . 7_456 ?
C9 C27 C10 33.5(15) 7_456 7_456 ?
C14 C27 C10 90.8(10) 7_456 7_456 ?
C22 C27 C10 41.5(9) . 7_456 ?
C26 C27 C10 106.3(12) . 7_456 ?
C15 C27 C10 89.5(7) 7_456 7_456 ?
C9 C27 H27A 121.9 7_456 . ?
C14 C27 H27A 150.4 7_456 . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 120.1 . . ?
C15 C27 H27A 58.3 7_456 . ?
C10 C27 H27A 118.8 7_456 . ?
O4 C28 O3 126.0(10) . . ?
O4 C28 C22 117.2(8) . . ?
O3 C28 C22 116.8(9) . . ?
O4 C28 C15 62.8(8) . 7_456 ?
O3 C28 C15 152.0(12) . 7_456 ?
C22 C28 C15 61.7(7) . 7_456 ?
O4 C28 O1 20.0(6) . 7_456 ?
O3 C28 O1 145.8(11) . 7_456 ?
C22 C28 O1 97.3(8) . 7_456 ?
C15 C28 O1 45.3(5) 7_456 7_456 ?
O4 C28 C9 102.4(8) . 7_456 ?
O3 C28 C9 131.5(10) . 7_456 ?
C22 C28 C9 14.8(6) . 7_456 ?
C15 C28 C9 49.3(5) 7_456 7_456 ?
O1 C28 C9 82.5(7) 7_456 7_456 ?
O4 O1 C15 99.2(16) 7_436 . ?
O4 O1 C28 40.8(12) 7_436 7_436 ?
C15 O1 C28 63.9(9) . 7_436 ?
O4 O1 Zn1 58.0(13) 7_436 5_435 ?
C15 O1 Zn1 122.6(9) . 5_435 ?
C28 O1 Zn1 95.2(7) 7_436 5_435 ?
C15 O2 O2 126.9(7) . 10_557 ?
C15 O2 Zn1 128.5(8) . 7_426 ?
O2 O2 Zn1 62.0(3) 10_557 7_426 ?
O3 O3 C28 127.4(7) 10_556 . ?
O3 O3 Zn1 74.9(3) 10_556 . ?
C28 O3 Zn1 120.7(8) . . ?
O1 O4 C28 119.2(16) 7_456 . ?
O1 O4 C15 55.4(13) 7_456 7_456 ?
C28 O4 C15 69.6(8) . 7_456 ?
O1 O4 Zn1 104.5(15) 7_456 3_546 ?
C28 O4 Zn1 128.8(8) . 3_546 ?
C15 O4 Zn1 125.0(7) 7_456 3_546 ?
O4 Zn1 O4 93.1(6) 12_665 3_556 ?
O4 Zn1 O3 134.8(4) 12_665 10_556 ?
O4 Zn1 O3 109.0(4) 3_556 10_556 ?
O4 Zn1 O3 109.0(4) 12_665 . ?
O4 Zn1 O3 134.8(4) 3_556 . ?
O3 Zn1 O3 30.2(6) 10_556 . ?
O4 Zn1 O2 90.2(4) 12_665 7_466 ?
O4 Zn1 O2 133.2(5) 3_556 7_466 ?
O3 Zn1 O2 101.0(4) 10_556 7_466 ?
O3 Zn1 O2 86.9(4) . 7_466 ?
O4 Zn1 O2 133.2(5) 12_665 16_574 ?
O4 Zn1 O2 90.2(4) 3_556 16_574 ?
O3 Zn1 O2 86.9(4) 10_556 16_574 ?
O3 Zn1 O2 101.0(4) . 16_574 ?
O2 Zn1 O2 56.0(6) 7_466 16_574 ?
O4 Zn1 O1 17.5(4) 12_665 14_566 ?
O4 Zn1 O1 103.5(5) 3_556 14_566 ?
O3 Zn1 O1 117.4(5) 10_556 14_566 ?
O3 Zn1 O1 91.9(4) . 14_566 ?
O2 Zn1 O1 93.0(4) 7_466 14_566 ?
O2 Zn1 O1 145.1(5) 16_574 14_566 ?
O4 Zn1 O1 103.5(5) 12_665 5_564 ?
O4 Zn1 O1 17.5(4) 3_556 5_564 ?
O3 Zn1 O1 91.9(4) 10_556 5_564 ?
O3 Zn1 O1 117.4(5) . 5_564 ?
O2 Zn1 O1 145.1(5) 7_466 5_564 ?
O2 Zn1 O1 93.0(4) 16_574 5_564 ?
O1 Zn1 O1 109.7(6) 14_566 5_564 ?

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 0.000 -0.012 0.000 325 102 ' '
2 0.500 0.412 0.000 325 101 ' '
3 0.250 0.909 0.250 370 103 ' '
4 0.750 0.554 0.250 370 103 ' '
5 0.000 -0.013 0.500 325 101 ' '
6 0.500 0.754 0.500 325 102 ' '
7 0.250 0.054 0.750 370 103 ' '
8 0.750 0.409 0.750 370 103 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.148
