# 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/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_1
_database_code_depnum_ccdc_archive 'CCDC 1044627'
_audit_update_record             
;
2015-08-08 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H4 N O9 Zn2'
_chemical_formula_weight         460.92

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           Cubic
_symmetry_space_group_name_H-M   I-43m

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

_cell_length_a                   28.122(3)
_cell_length_b                   28.122(3)
_cell_length_c                   28.122(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22241(4)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5448
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_T_max  0.7344
_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3780
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       3
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3780
_reflns_number_gt                3200
_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)+(0.0968P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.23(3)
_refine_ls_number_reflns         3780
_refine_ls_number_parameters     146
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_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 0.13897(2) 0.67249(2) 1.05399(2) 0.0324(2) Uani 1 1 d . . .
O1 O 0.19107(16) 0.68719(18) 1.01258(17) 0.0623(13) Uani 1 1 d U . .
O2 O 0.2052(3) 0.6173(3) 0.9852(3) 0.132(3) Uani 1 1 d U . .
O3 O 0.39989(17) 0.65555(19) 0.87656(19) 0.0693(15) Uani 1 1 d U . .
O4 O 0.14419(19) 0.73240(18) 1.08948(18) 0.0710(15) Uani 1 1 d U . .
C1 C 0.2152(3) 0.6591(3) 0.9917(3) 0.073(2) Uani 1 1 d . . .
C2 C 0.2782(2) 0.7218(2) 0.9867(4) 0.058(3) Uani 1 2 d S . .
H2 H 0.2597 0.7403 1.0070 0.069 Uiso 1 2 calc SR . .
C3 C 0.2622(2) 0.6772(2) 0.9709(3) 0.0577(18) Uani 1 1 d . . .
C4 C 0.2894(2) 0.6500(2) 0.9395(2) 0.0554(18) Uani 1 1 d . . .
H4 H 0.2784 0.6207 0.9291 0.066 Uiso 1 1 calc R . .
C5 C 0.3328(3) 0.6672(3) 0.9243(3) 0.057(2) Uani 1 2 d S . .
C6 C 0.3615(2) 0.6385(2) 0.8906(3) 0.044(2) Uani 1 2 d S . .
C7 C 0.1249(2) 0.7483(4) 1.1249(2) 0.053(3) Uani 1 2 d S . .
C8 C 0.1447(2) 0.7945(3) 1.1447(2) 0.048(2) Uani 1 2 d S . .
C9 C 0.1843(2) 0.8157(2) 1.1254(3) 0.051(2) Uani 1 2 d S . .
H9 H 0.1974 0.8026 1.0980 0.062 Uiso 1 2 calc SR . .
O5 O -0.0771(5) 0.6721(5) 0.9719(5) 0.056(3) Uani 0.50 1 d PDU . .
N1 N 0.0741(6) 0.6561(5) 1.0320(6) 0.048(3) Uani 0.50 1 d PDU . .
C12 C 0.0498(4) 0.6656(5) 0.9940(4) 0.050(2) Uani 0.50 1 d PDU . .
C10 C 0.0000 0.6639(5) 1.0000 0.060(3) Uani 1 4 d SDU . .
C11 C -0.0391(4) 0.6635(8) 0.9609(4) 0.056(3) Uani 0.50 2 d SPDU . .


_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 O5 1.887(14) 3_557 ?
Zn1 O1 1.917(4) . ?
Zn1 O3 1.950(4) 35_466 ?
Zn1 O4 1.964(4) . ?
Zn1 N1 1.981(15) . ?
O1 C1 1.197(9) . ?
O2 C1 1.220(10) . ?
O3 C6 1.245(6) . ?
O3 Zn1 1.950(4) 32_656 ?
O4 C7 1.219(6) . ?
C1 C3 1.533(9) . ?
C2 C3 1.404(8) . ?
C2 C3 1.404(8) 14_665 ?
C2 H2 0.9300 . ?
C3 C4 1.397(9) . ?
C4 C5 1.381(8) . ?
C4 H4 0.9300 . ?
C5 C4 1.381(8) 14_665 ?
C5 C6 1.483(12) . ?
C6 O3 1.245(6) 14_665 ?
C7 O4 1.219(6) 21_456 ?
C7 C8 1.518(12) . ?
C8 C9 1.376(6) 6_467 ?
C8 C9 1.376(6) . ?
C9 C8 1.376(6) 12_676 ?
C9 H9 0.9300 . ?
O5 N1 0.473(19) 3_557 ?
O5 C11 1.139(14) . ?
O5 C12 1.24(2) 3_557 ?
O5 Zn1 1.887(14) 3_557 ?
N1 O5 0.473(19) 3_557 ?
N1 C11 1.026(19) 3_557 ?
N1 C12 1.296(16) . ?
N1 N1 1.67(4) 21_456 ?
C12 O5 1.24(2) 3_557 ?
C12 C11 1.303(14) 3_557 ?
C12 C10 1.412(11) . ?
C12 C12 1.74(2) 23_656 ?
C10 C12 1.412(11) 21_456 ?
C10 C12 1.412(11) 23_656 ?
C10 C12 1.412(11) 3_557 ?
C10 C11 1.554(14) . ?
C10 C11 1.554(14) 3_557 ?
C11 N1 1.026(19) 3_557 ?
C11 N1 1.026(19) 23_656 ?
C11 O5 1.139(14) 21_456 ?
C11 C12 1.303(14) 3_557 ?
C11 C12 1.303(14) 23_656 ?

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
O5 Zn1 O1 118.1(5) 3_557 . ?
O5 Zn1 O3 118.3(4) 3_557 35_466 ?
O1 Zn1 O3 112.0(2) . 35_466 ?
O5 Zn1 O4 105.6(5) 3_557 . ?
O1 Zn1 O4 93.8(2) . . ?
O3 Zn1 O4 104.5(2) 35_466 . ?
O5 Zn1 N1 13.8(6) 3_557 . ?
O1 Zn1 N1 124.4(6) . . ?
O3 Zn1 N1 105.2(5) 35_466 . ?
O4 Zn1 N1 115.3(6) . . ?
C1 O1 Zn1 126.1(5) . . ?
C6 O3 Zn1 135.1(5) . 32_656 ?
C7 O4 Zn1 134.2(5) . . ?
O1 C1 O2 125.3(7) . . ?
O1 C1 C3 117.1(6) . . ?
O2 C1 C3 117.6(8) . . ?
C3 C2 C3 118.2(8) . 14_665 ?
C3 C2 H2 120.9 . . ?
C3 C2 H2 120.9 14_665 . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 C1 122.0(6) . . ?
C2 C3 C1 117.0(6) . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C4 121.4(9) 14_665 . ?
C4 C5 C6 119.3(4) 14_665 . ?
C4 C5 C6 119.3(4) . . ?
O3 C6 O3 124.6(8) . 14_665 ?
O3 C6 C5 117.7(4) . . ?
O3 C6 C5 117.7(4) 14_665 . ?
O4 C7 O4 126.3(8) 21_456 . ?
O4 C7 C8 116.8(4) 21_456 . ?
O4 C7 C8 116.8(4) . . ?
C9 C8 C9 116.8(9) 6_467 . ?
C9 C8 C7 121.6(5) 6_467 . ?
C9 C8 C7 121.6(5) . . ?
C8 C9 C8 123.2(9) 12_676 . ?
C8 C9 H9 118.4 12_676 . ?
C8 C9 H9 118.4 . . ?
N1 O5 C11 64(3) 3_557 . ?
N1 O5 C12 86(3) 3_557 3_557 ?
C11 O5 C12 66.3(10) . 3_557 ?
N1 O5 Zn1 94(3) 3_557 3_557 ?
C11 O5 Zn1 139.6(13) . 3_557 ?
C12 O5 Zn1 150.4(13) 3_557 3_557 ?
O5 N1 C11 91(4) 3_557 3_557 ?
O5 N1 C12 73(3) 3_557 . ?
C11 N1 C12 67.1(12) 3_557 . ?
O5 N1 N1 107(4) 3_557 21_456 ?
C11 N1 N1 35.4(12) 3_557 21_456 ?
C12 N1 N1 102.2(10) . 21_456 ?
O5 N1 Zn1 72(3) 3_557 . ?
C11 N1 Zn1 141.0(17) 3_557 . ?
C12 N1 Zn1 133.9(12) . . ?
N1 N1 Zn1 115.5(5) 21_456 . ?
O5 C12 N1 21.4(9) 3_557 . ?
O5 C12 C11 53.1(9) 3_557 3_557 ?
N1 C12 C11 46.5(10) . 3_557 ?
O5 C12 C10 121.8(12) 3_557 . ?
N1 C12 C10 114.7(12) . . ?
C11 C12 C10 69.7(8) 3_557 . ?
O5 C12 C12 169.4(9) 3_557 23_656 ?
N1 C12 C12 162.8(9) . 23_656 ?
C11 C12 C12 121.5(7) 3_557 23_656 ?
C10 C12 C12 51.9(5) . 23_656 ?
C12 C10 C12 176.0(17) 21_456 23_656 ?
C12 C10 C12 103.6(10) 21_456 . ?
C12 C10 C12 76.3(10) 23_656 . ?
C12 C10 C12 76.3(10) 21_456 3_557 ?
C12 C10 C12 103.6(10) 23_656 3_557 ?
C12 C10 C12 176.0(17) . 3_557 ?
C12 C10 C11 128.2(5) 21_456 . ?
C12 C10 C11 51.9(5) 23_656 . ?
C12 C10 C11 128.2(5) . . ?
C12 C10 C11 51.9(5) 3_557 . ?
C12 C10 C11 51.9(5) 21_456 3_557 ?
C12 C10 C11 128.2(5) 23_656 3_557 ?
C12 C10 C11 51.9(5) . 3_557 ?
C12 C10 C11 128.2(5) 3_557 3_557 ?
C11 C10 C11 179.1(19) . 3_557 ?
N1 C11 N1 109(2) 3_557 23_656 ?
N1 C11 O5 24.6(11) 3_557 . ?
N1 C11 O5 119.0(15) 23_656 . ?
N1 C11 O5 119.0(15) 3_557 21_456 ?
N1 C11 O5 24.6(11) 23_656 21_456 ?
O5 C11 O5 118(2) . 21_456 ?
N1 C11 C12 66.4(10) 3_557 3_557 ?
N1 C11 C12 171(2) 23_656 3_557 ?
O5 C11 C12 60.6(9) . 3_557 ?
O5 C11 C12 165(2) 21_456 3_557 ?
N1 C11 C12 171(2) 3_557 23_656 ?
N1 C11 C12 66.4(10) 23_656 23_656 ?
O5 C11 C12 165(2) . 23_656 ?
O5 C11 C12 60.6(9) 21_456 23_656 ?
C12 C11 C12 116.6(15) 3_557 23_656 ?
N1 C11 C10 123.0(12) 3_557 . ?
N1 C11 C10 123.0(12) 23_656 . ?
O5 C11 C10 118.0(10) . . ?
O5 C11 C10 118.0(10) 21_456 . ?
C12 C11 C10 58.4(7) 3_557 . ?
C12 C11 C10 58.4(7) 23_656 . ?

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
O5 Zn1 O1 C1 -94.2(9) 3_557 . . . ?
O3 Zn1 O1 C1 48.5(8) 35_466 . . . ?
O4 Zn1 O1 C1 155.8(7) . . . . ?
N1 Zn1 O1 C1 -79.8(9) . . . . ?
O5 Zn1 O4 C7 66.0(10) 3_557 . . . ?
O1 Zn1 O4 C7 -173.3(9) . . . . ?
O3 Zn1 O4 C7 -59.5(9) 35_466 . . . ?
N1 Zn1 O4 C7 55.5(10) . . . . ?
Zn1 O1 C1 O2 15.9(15) . . . . ?
Zn1 O1 C1 C3 -164.8(5) . . . . ?
C3 C2 C3 C4 -1.4(15) 14_665 . . . ?
C3 C2 C3 C1 175.5(7) 14_665 . . . ?
O1 C1 C3 C4 -169.5(8) . . . . ?
O2 C1 C3 C4 9.8(14) . . . . ?
O1 C1 C3 C2 13.7(13) . . . . ?
O2 C1 C3 C2 -167.0(10) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C1 C3 C4 C5 -176.1(8) . . . . ?
C3 C4 C5 C4 0.3(16) . . . 14_665 ?
C3 C4 C5 C6 -179.4(8) . . . . ?
Zn1 O3 C6 O3 6.6(17) 32_656 . . 14_665 ?
Zn1 O3 C6 C5 -169.7(7) 32_656 . . . ?
C4 C5 C6 O3 -1.6(14) 14_665 . . . ?
C4 C5 C6 O3 178.1(9) . . . . ?
C4 C5 C6 O3 -178.1(9) 14_665 . . 14_665 ?
C4 C5 C6 O3 1.6(14) . . . 14_665 ?
Zn1 O4 C7 O4 -13.4(18) . . . 21_456 ?
Zn1 O4 C7 C8 171.7(6) . . . . ?
O4 C7 C8 C9 4.1(15) 21_456 . . 6_467 ?
O4 C7 C8 C9 179.6(9) . . . 6_467 ?
O4 C7 C8 C9 -179.6(9) 21_456 . . . ?
O4 C7 C8 C9 -4.1(15) . . . . ?
C9 C8 C9 C8 2(2) 6_467 . . 12_676 ?
C7 C8 C9 C8 -174.5(7) . . . 12_676 ?
O1 Zn1 N1 O5 -67(4) . . . 3_557 ?
O3 Zn1 N1 O5 162(4) 35_466 . . 3_557 ?
O4 Zn1 N1 O5 48(4) . . . 3_557 ?
O5 Zn1 N1 C11 -68(4) 3_557 . . 3_557 ?
O1 Zn1 N1 C11 -135(3) . . . 3_557 ?
O3 Zn1 N1 C11 94(3) 35_466 . . 3_557 ?
O4 Zn1 N1 C11 -21(3) . . . 3_557 ?
O5 Zn1 N1 C12 41(3) 3_557 . . . ?
O1 Zn1 N1 C12 -26(2) . . . . ?
O3 Zn1 N1 C12 -156.8(17) 35_466 . . . ?
O4 Zn1 N1 C12 88.6(19) . . . . ?
O5 Zn1 N1 N1 -101(4) 3_557 . . 21_456 ?
O1 Zn1 N1 N1 -167.4(2) . . . 21_456 ?
O3 Zn1 N1 N1 61.6(3) 35_466 . . 21_456 ?
O4 Zn1 N1 N1 -53.0(4) . . . 21_456 ?
C11 N1 C12 O5 99(4) 3_557 . . 3_557 ?
N1 N1 C12 O5 104(4) 21_456 . . 3_557 ?
Zn1 N1 C12 O5 -41(3) . . . 3_557 ?
O5 N1 C12 C11 -99(4) 3_557 . . 3_557 ?
N1 N1 C12 C11 5.2(15) 21_456 . . 3_557 ?
Zn1 N1 C12 C11 -140(2) . . . 3_557 ?
O5 N1 C12 C10 -115(4) 3_557 . . . ?
C11 N1 C12 C10 -15.6(19) 3_557 . . . ?
N1 N1 C12 C10 -10.5(13) 21_456 . . . ?
Zn1 N1 C12 C10 -155.5(14) . . . . ?
O5 N1 C12 C12 -150(3) 3_557 . . 23_656 ?
C11 N1 C12 C12 -51(4) 3_557 . . 23_656 ?
N1 N1 C12 C12 -46(3) 21_456 . . 23_656 ?
Zn1 N1 C12 C12 169.1(18) . . . 23_656 ?
O5 C12 C10 C12 -6(2) 3_557 . . 21_456 ?
N1 C12 C10 C12 17(2) . . . 21_456 ?
C11 C12 C10 C12 4.6(17) 3_557 . . 21_456 ?
C12 C12 C10 C12 -175.9(17) 23_656 . . 21_456 ?
O5 C12 C10 C12 169.7(10) 3_557 . . 23_656 ?
N1 C12 C10 C12 -167.4(10) . . . 23_656 ?
C11 C12 C10 C12 -179.4(12) 3_557 . . 23_656 ?
O5 C12 C10 C12 81.2(14) 3_557 . . 3_557 ?
N1 C12 C10 C12 104.1(13) . . . 3_557 ?
C11 C12 C10 C12 92.1(11) 3_557 . . 3_557 ?
C12 C12 C10 C12 -88.4(7) 23_656 . . 3_557 ?
O5 C12 C10 C11 170.2(16) 3_557 . . . ?
N1 C12 C10 C11 -166.9(16) . . . . ?
C11 C12 C10 C11 -179(2) 3_557 . . . ?
C12 C12 C10 C11 0.6(12) 23_656 . . . ?
O5 C12 C10 C11 -10.9(15) 3_557 . . 3_557 ?
N1 C12 C10 C11 12.0(15) . . . 3_557 ?
C12 C12 C10 C11 179.4(12) 23_656 . . 3_557 ?
C12 O5 C11 N1 97(4) 3_557 . . 3_557 ?
Zn1 O5 C11 N1 -64(3) 3_557 . . 3_557 ?
N1 O5 C11 N1 72(5) 3_557 . . 23_656 ?
C12 O5 C11 N1 169(3) 3_557 . . 23_656 ?
Zn1 O5 C11 N1 8(4) 3_557 . . 23_656 ?
N1 O5 C11 O5 100(4) 3_557 . . 21_456 ?
C12 O5 C11 O5 -163(3) 3_557 . . 21_456 ?
Zn1 O5 C11 O5 36(4) 3_557 . . 21_456 ?
N1 O5 C11 C12 -97(4) 3_557 . . 3_557 ?
Zn1 O5 C11 C12 -162(2) 3_557 . . 3_557 ?
N1 O5 C11 C12 179(100) 3_557 . . 23_656 ?
C12 O5 C11 C12 -84(6) 3_557 . . 23_656 ?
Zn1 O5 C11 C12 115(5) 3_557 . . 23_656 ?
N1 O5 C11 C10 -109(4) 3_557 . . . ?
C12 O5 C11 C10 -11.2(16) 3_557 . . . ?
Zn1 O5 C11 C10 -172.8(13) 3_557 . . . ?
C12 C10 C11 N1 -16(3) 21_456 . . 3_557 ?
C12 C10 C11 N1 169(3) 23_656 . . 3_557 ?
C12 C10 C11 N1 168(2) . . . 3_557 ?
C12 C10 C11 N1 -16.6(19) 3_557 . . 3_557 ?
C11 C10 C11 N1 76(2) 3_557 . . 3_557 ?
C12 C10 C11 N1 -168(2) 21_456 . . 23_656 ?
C12 C10 C11 N1 16.6(19) 23_656 . . 23_656 ?
C12 C10 C11 N1 16(3) . . . 23_656 ?
C12 C10 C11 N1 -169(3) 3_557 . . 23_656 ?
C11 C10 C11 N1 -76(3) 3_557 . . 23_656 ?
C12 C10 C11 O5 12(3) 21_456 . . . ?
C12 C10 C11 O5 -163(3) 23_656 . . . ?
C12 C10 C11 O5 -163.5(18) . . . . ?
C12 C10 C11 O5 11.4(16) 3_557 . . . ?
C11 C10 C11 O5 104(2) 3_557 . . . ?
C12 C10 C11 O5 163.5(18) 21_456 . . 21_456 ?
C12 C10 C11 O5 -11.4(16) 23_656 . . 21_456 ?
C12 C10 C11 O5 -12(3) . . . 21_456 ?
C12 C10 C11 O5 163(3) 3_557 . . 21_456 ?
C11 C10 C11 O5 -104(2) 3_557 . . 21_456 ?
C12 C10 C11 C12 0.7(15) 21_456 . . 3_557 ?
C12 C10 C11 C12 -174(2) 23_656 . . 3_557 ?
C12 C10 C11 C12 -175(2) . . . 3_557 ?
C11 C10 C11 C12 92.9(12) 3_557 . . 3_557 ?
C12 C10 C11 C12 175(2) 21_456 . . 23_656 ?
C12 C10 C11 C12 -0.7(15) . . . 23_656 ?
C12 C10 C11 C12 174(2) 3_557 . . 23_656 ?
C11 C10 C11 C12 -92.9(14) 3_557 . . 23_656 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.099

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 0.002 -0.074 -0.015 14671 2406 ' '
_platon_squeeze_details          
;
;
