# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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__CPO-27-Zn
_database_code_depnum_ccdc_archive 'CCDC 1863522'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 N2 O8 Zn2'
_chemical_formula_sum            'C14 H16 N2 O8 Zn2'
_chemical_formula_weight         471.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.001(3)
_cell_length_b                   26.001(3)
_cell_length_c                   6.8271(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3997.1(11)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    863
_cell_measurement_theta_min      40.2
_cell_measurement_theta_max      67.9

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             2142
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.744
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       'profile data from ω and φ-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            14156
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.400
_diffrn_reflns_theta_max         68.109
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1615
_reflns_number_gt                1370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       
; 
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) 
;
_computing_cell_refinement       
; 
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) 
;
_computing_data_reduction        
; 
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+38.0433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1615
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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_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 0.36899(3) 0.05306(2) 0.02071(8) 0.0117(3) Uani 1 1 d . . . . .
O1 O 0.36078(14) -0.01171(14) -0.1909(5) 0.0134(7) Uani 1 1 d . . . . .
O2 O 0.31161(14) 0.05996(13) -0.1665(4) 0.0135(7) Uani 1 1 d . . . . .
O4 O 0.36613(15) 0.10491(14) 0.2376(4) 0.0168(7) Uani 1 1 d . . . . .
O6 O 0.44562(17) 0.12444(17) -0.1110(6) 0.0292(9) Uani 1 1 d . . . . .
C1 C 0.35041(19) 0.08707(19) 0.4117(6) 0.0116(9) Uani 1 1 d . . . . .
C2 C 0.3400(2) 0.1260(2) 0.5482(7) 0.0131(9) Uani 1 1 d . . . . .
C3 C 0.32299(19) 0.11126(19) -0.2522(6) 0.0125(9) Uani 1 1 d . . . . .
C4 C 0.3175(2) 0.1531(2) -0.1407(6) 0.0140(9) Uani 1 1 d . . . . .
H4 H 0.306890 0.144399 -0.006618 0.017 Uiso 1 1 calc R U . . .
N1 N 0.4877(3) 0.1765(3) -0.3879(10) 0.0555(17) Uani 1 1 d . . . . .
C2AA C 0.5025(5) 0.1755(7) -0.5901(16) 0.101(4) Uani 1 1 d . . . . .
H2AA H 0.545730 0.197233 -0.605589 0.151 Uiso 1 1 calc R U . . .
H2AB H 0.485155 0.194318 -0.670115 0.151 Uiso 1 1 calc R U . . .
H2AC H 0.486574 0.134286 -0.632563 0.151 Uiso 1 1 calc R U . . .
C1AA C 0.4938(6) 0.2329(5) -0.296(2) 0.100(4) Uani 1 1 d . . . . .
H1AA H 0.461874 0.239256 -0.344710 0.151 Uiso 1 1 calc R U . . .
H1AB H 0.532314 0.266983 -0.332177 0.151 Uiso 1 1 calc R U . . .
H1AC H 0.491042 0.228759 -0.153484 0.151 Uiso 1 1 calc R U . . .
C0AA C 0.4613(3) 0.1281(4) -0.2792(13) 0.056(2) Uani 1 1 d . . . . .
H0AA H 0.453730 0.092182 -0.340215 0.067 Uiso 1 1 calc R U . . .


_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 O2 2.016(3) 6 ?
Zn1 O4 2.029(3) . ?
Zn1 O2 2.039(3) . ?
Zn1 O6 2.127(4) . ?
Zn1 O1 2.147(3) . ?
Zn1 O1 2.187(3) 6 ?
Zn1 Zn1 3.1031(7) 6 ?
Zn1 Zn1 3.1031(7) 8_544 ?
O1 C1 1.260(6) 6_554 ?
O2 C3 1.347(5) . ?
O4 C1 1.267(5) . ?
O6 C0AA 1.206(10) . ?
C1 C2 1.497(6) . ?
C2 C4 1.401(7) 13 ?
C2 C3 1.426(6) 1_556 ?
C3 C4 1.393(6) . ?
N1 C0AA 1.319(10) . ?
N1 C2AA 1.437(12) . ?
N1 C1AA 1.529(13) . ?

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 Zn1 O4 97.69(13) 6 . ?
O2 Zn1 O2 162.49(13) 6 . ?
O4 Zn1 O2 97.32(13) . . ?
O2 Zn1 O6 94.32(14) 6 . ?
O4 Zn1 O6 93.34(14) . . ?
O2 Zn1 O6 93.76(14) . . ?
O2 Zn1 O1 82.09(12) 6 . ?
O4 Zn1 O1 171.93(13) . . ?
O2 Zn1 O1 81.78(12) . . ?
O6 Zn1 O1 94.71(14) . . ?
O2 Zn1 O1 81.31(13) 6 6 ?
O4 Zn1 O1 92.76(12) . 6 ?
O2 Zn1 O1 89.01(12) . 6 ?
O6 Zn1 O1 172.93(14) . 6 ?
O1 Zn1 O1 79.22(3) . 6 ?
O2 Zn1 Zn1 40.36(9) 6 6 ?
O4 Zn1 Zn1 85.18(9) . 6 ?
O2 Zn1 Zn1 132.71(9) . 6 ?
O6 Zn1 Zn1 133.39(11) . 6 ?
O1 Zn1 Zn1 89.56(9) . 6 ?
O1 Zn1 Zn1 43.76(8) 6 6 ?
O2 Zn1 Zn1 122.71(9) 6 8_544 ?
O4 Zn1 Zn1 131.62(10) . 8_544 ?
O2 Zn1 Zn1 39.81(9) . 8_544 ?
O6 Zn1 Zn1 107.49(11) . 8_544 ?
O1 Zn1 Zn1 44.80(8) . 8_544 ?
O1 Zn1 Zn1 70.78(8) 6 8_544 ?
Zn1 Zn1 Zn1 107.86(2) 6 8_544 ?
C1 O1 Zn1 124.9(3) 6_554 . ?
C1 O1 Zn1 136.4(3) 6_554 8_544 ?
Zn1 O1 Zn1 91.44(12) . 8_544 ?
C3 O2 Zn1 123.5(3) . 8_544 ?
C3 O2 Zn1 123.4(3) . . ?
Zn1 O2 Zn1 99.83(13) 8_544 . ?
C1 O4 Zn1 123.6(3) . . ?
C0AA O6 Zn1 127.1(5) . . ?
O1 C1 O4 122.9(4) 8_545 . ?
O1 C1 C2 119.0(4) 8_545 . ?
O4 C1 C2 118.1(4) . . ?
C4 C2 C3 119.4(4) 13 1_556 ?
C4 C2 C1 117.3(4) 13 . ?
C3 C2 C1 123.3(4) 1_556 . ?
O2 C3 C4 118.6(4) . . ?
O2 C3 C2 124.6(4) . 1_554 ?
C4 C3 C2 116.8(4) . 1_554 ?
C3 C4 C2 123.8(4) . 13 ?
C0AA N1 C2AA 122.7(9) . . ?
C0AA N1 C1AA 116.1(8) . . ?
C2AA N1 C1AA 120.6(9) . . ?
O6 C0AA N1 127.3(8) . . ?

_refine_diff_density_max         1.966
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_CPO-27-Mg
_database_code_depnum_ccdc_archive 'CCDC 1863524'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2018-07-05
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H6 Mg2 O8'
_chemical_formula_sum            'C8 H6 Mg2 O8'
_chemical_formula_weight         278.75
_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 0.0181 0.0091 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.9434(9)
_cell_length_b                   25.9434(9)
_cell_length_c                   6.8189(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3974.6(3)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.7090
_cell_measurement_theta_min      3.3980
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1285
_reflns_number_total             1617
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.134
_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)+(0.0918P)²+20.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1893
_refine_special_details          SQUEEZE
_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
Mg01 Mg 0.36784(5) 0.05165(5) 0.51949(15) 0.0214(4) Uani 1 1 d . . . . .
O002 O 0.34272(11) 0.03695(10) 0.9787(3) 0.0218(6) Uani 1 1 d . . . . .
O003 O 0.35687(11) 0.27341(11) 0.9958(3) 0.0224(6) Uani 1 1 d . . . . .
O004 O 0.36582(12) 0.10277(11) 0.7412(3) 0.0267(6) Uani 1 1 d . . . . .
C006 C 0.34933(15) 0.08587(16) 0.9140(5) 0.0223(8) Uani 1 1 d . . . . .
C007 C 0.34438(16) 0.22196(16) 1.0829(5) 0.0237(8) Uani 1 1 d . . . . .
C008 C 0.33900(16) 0.12495(17) 1.0494(5) 0.0242(8) Uani 1 1 d . . . . .
C009 C 0.34947(16) 0.17937(17) 0.9743(5) 0.0251(8) Uani 1 1 d . . . . .
H009 H 0.360800 0.187866 0.840545 0.030 Uiso 1 1 calc R . . . .
O1 O 0.44189(13) 0.12139(13) 0.3863(4) 0.0382(7) Uani 1 1 d D . . . .
H1A H 0.4743(10) 0.1581(10) 0.4496(13) 0.057 Uiso 1 1 d DGR . . . .
H1B H 0.4532(10) 0.1258(9) 0.244(2) 0.057 Uiso 1 1 d DGR . . . .


_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
Mg01 Mg01 3.0592(13) 8_544 ?
Mg01 Mg01 3.0591(13) 6 ?
Mg01 O002 2.142(3) 8_544 ?
Mg01 O002 2.063(3) 6_554 ?
Mg01 O003 2.044(3) 13_556 ?
Mg01 O003 2.034(3) 18_546 ?
Mg01 O004 2.029(3) . ?
Mg01 O1 2.077(3) . ?
O002 C006 1.271(4) . ?
O003 C007 1.344(4) . ?
O004 C006 1.256(4) . ?
C006 C008 1.491(5) . ?
C007 C008 1.428(5) 13_557 ?
C007 C009 1.390(5) . ?
C008 C009 1.395(5) . ?
C009 H009 0.9500 . ?
O1 H1A 0.999(14) . ?
O1 H1B 1.000(14) . ?

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
Mg01 Mg01 Mg01 109.15(4) 6 8_544 ?
O002 Mg01 Mg01 73.05(7) 8_544 8_544 ?
O002 Mg01 Mg01 42.31(7) 8_544 6 ?
O002 Mg01 Mg01 44.34(7) 6_554 8_544 ?
O002 Mg01 Mg01 91.39(8) 6_554 6 ?
O002 Mg01 O002 80.60(4) 6_554 8_544 ?
O002 Mg01 O1 93.23(12) 6_554 . ?
O003 Mg01 Mg01 41.27(7) 13_556 8_544 ?
O003 Mg01 Mg01 124.95(9) 18_546 8_544 ?
O003 Mg01 Mg01 41.51(8) 18_546 6 ?
O003 Mg01 Mg01 132.91(9) 13_556 6 ?
O003 Mg01 O002 90.83(10) 13_556 8_544 ?
O003 Mg01 O002 81.29(10) 18_546 8_544 ?
O003 Mg01 O002 83.00(10) 13_556 6_554 ?
O003 Mg01 O002 84.44(10) 18_546 6_554 ?
O003 Mg01 O003 166.12(11) 18_546 13_556 ?
O003 Mg01 O1 92.99(11) 13_556 . ?
O003 Mg01 O1 93.60(12) 18_546 . ?
O004 Mg01 Mg01 133.23(10) . 8_544 ?
O004 Mg01 Mg01 83.19(7) . 6 ?
O004 Mg01 O002 172.65(11) . 6_554 ?
O004 Mg01 O002 92.05(10) . 8_544 ?
O004 Mg01 O003 97.05(11) . 13_556 ?
O004 Mg01 O003 94.66(11) . 18_546 ?
O004 Mg01 O1 94.10(12) . . ?
O1 Mg01 Mg01 134.08(11) . 6 ?
O1 Mg01 Mg01 105.73(9) . 8_544 ?
O1 Mg01 O002 172.31(13) . 8_544 ?
Mg01 O002 Mg01 93.34(9) 8_545 6 ?
C006 O002 Mg01 134.5(2) . 6 ?
C006 O002 Mg01 126.3(2) . 8_545 ?
Mg01 O003 Mg01 97.23(11) 17_556 13_556 ?
C007 O003 Mg01 122.8(2) . 17_556 ?
C007 O003 Mg01 123.2(2) . 13_556 ?
C006 O004 Mg01 125.9(2) . . ?
O002 C006 C008 118.9(3) . . ?
O004 C006 O002 121.8(3) . . ?
O004 C006 C008 119.3(3) . . ?
O003 C007 C008 124.2(3) . 13_557 ?
O003 C007 C009 118.9(3) . . ?
C009 C007 C008 116.9(3) . 13_557 ?
C007 C008 C006 124.2(3) 13_557 . ?
C009 C008 C006 116.8(3) . . ?
C009 C008 C007 118.9(3) . 13_557 ?
C007 C009 C008 124.2(3) . . ?
C007 C009 H009 117.9 . . ?
C008 C009 H009 117.9 . . ?
Mg01 O1 H1A 127.7 . . ?
Mg01 O1 H1B 127.8 . . ?
H1A O1 H1B 104.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.734 701.4 181.8 ?
2 0.333 0.667 -0.082 701.4 181.8 ?
3 0.667 0.333 -0.415 701.4 181.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_UTSA-74
_database_code_depnum_ccdc_archive 'CCDC 1863523'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2018-07-05
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H4 O7 Zn2'
_chemical_formula_sum            'C8 H4 O7 Zn2'
_chemical_formula_weight         342.85
_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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   22.931(8)
_cell_length_b                   22.931(8)
_cell_length_c                   15.931(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7255(6)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.267
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
; 
Rigaku CrystalClear-SM Expert 2.1 b45 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2771
_reflns_number_total             2934
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       
; 
Rigaku CrystalClear-SM Expert 2.1 b45 
;
_computing_data_collection       
; 
Rigaku CrystalClear-SM Expert 2.1 b45 
;
_computing_data_reduction        
; 
Rigaku CrystalClear-SM Expert 2.1 b45 
;
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1303 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.278(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.191
_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)+(0.0858P)²+31.6551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          SQUEEZE
_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 0.42507(5) 0.43199(5) 0.10721(6) 0.0186(3) Uani 1 1 d . . . . .
Zn2 Zn 0.54167(8) 0.57858(9) 0.11766(8) 0.0214(6) Uani 0.789(8) 1 d . . P A 1
O1 O 0.4787(4) 0.5078(3) 0.0311(4) 0.0269(16) Uani 1 1 d . . . . .
O3 O 0.5937(3) 0.6855(3) -0.0978(4) 0.0235(15) Uani 1 1 d . . . . .
O7 O 0.4104(4) 0.3306(3) -0.1904(4) 0.0246(15) Uani 1 1 d . . . . .
O4 O 0.5088(4) 0.5068(4) -0.3130(4) 0.0318(18) Uani 1 1 d . . . . .
O2 O 0.5939(4) 0.6382(4) 0.0224(4) 0.0294(16) Uani 1 1 d . . . . .
O0AA O 0.3977(4) 0.3790(4) -0.3042(4) 0.0309(17) Uani 1 1 d . . . . .
C6 C 0.4592(5) 0.4480(5) -0.1855(6) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.4204(5) 0.3815(5) -0.2308(5) 0.023(2) Uani 1 1 d . . . . .
C5 C 0.4525(6) 0.4492(5) -0.0992(6) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.423191 0.408360 -0.070877 0.031 Uiso 1 1 calc R . . . .
O8 O 0.4937(6) 0.6273(6) 0.1580(7) 0.059(3) Uani 0.789(8) 1 d D . P A 1
H8A H 0.508528 0.665212 0.202645 0.088 Uiso 0.789(8) 1 d DGR . P A 1
H8B H 0.447416 0.621318 0.139635 0.088 Uiso 0.789(8) 1 d DGR . P A 1
C0AA C 0.4872(5) 0.5079(5) -0.0526(5) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.5314(5) 0.5668(5) -0.0957(6) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.5382(5) 0.5657(5) -0.1834(6) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.568084 0.606167 -0.212070 0.030 Uiso 1 1 calc R . . . .
C2 C 0.5023(5) 0.5071(6) -0.2283(6) 0.026(2) Uani 1 1 d . . . . .
Zn0A Zn 0.5672(5) 0.5527(5) 0.1031(5) 0.059(5) Uani 0.211(8) 1 d . U P A 2
O8A O 0.619(3) 0.502(3) 0.054(4) 0.079(16) Uiso 0.211(8) 1 d . . P A 2
C1AA C 0.5750(5) 0.6331(6) -0.0524(6) 0.025(2) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 3.080(2) . ?
Zn1 O1 1.967(7) . ?
Zn1 O3 1.931(7) 16_544 ?
Zn1 O7 1.947(7) 8 ?
Zn1 O4 1.943(7) 6_665 ?
Zn1 Zn0A 3.045(8) . ?
Zn2 O1 2.068(7) . ?
Zn2 O4 2.060(8) 6_665 ?
Zn2 O2 1.993(7) . ?
Zn2 O0AA 2.041(8) 6_665 ?
Zn2 O8 2.025(14) . ?
O1 C0AA 1.349(11) . ?
O1 Zn0A 2.099(11) . ?
O3 C1AA 1.280(13) . ?
O7 C7 1.251(12) . ?
O4 C2 1.359(12) . ?
O4 Zn0A 2.065(11) 6_664 ?
O2 Zn0A 2.162(12) . ?
O2 C1AA 1.252(11) . ?
O0AA C7 1.270(12) . ?
O0AA Zn0A 1.896(10) 6_664 ?
C6 C7 1.509(14) . ?
C6 C5 1.385(13) . ?
C6 C2 1.393(15) . ?
C5 C0AA 1.387(14) . ?
C0AA C3 1.397(14) . ?
C3 C4 1.408(12) . ?
C3 C1AA 1.506(14) . ?
C4 C2 1.375(15) . ?
Zn0A O8A 2.17(7) . ?

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 Zn2 41.5(2) . . ?
O1 Zn1 Zn0A 43.2(3) . . ?
O3 Zn1 Zn2 129.8(2) 16_544 . ?
O3 Zn1 O1 110.3(3) 16_544 . ?
O3 Zn1 O7 112.3(3) 16_544 8 ?
O3 Zn1 O4 119.2(3) 16_544 6_665 ?
O3 Zn1 Zn0A 110.3(4) 16_544 . ?
O7 Zn1 Zn2 117.9(2) 8 . ?
O7 Zn1 O1 119.9(3) 8 . ?
O7 Zn1 Zn0A 137.3(4) 8 . ?
O4 Zn1 Zn2 41.1(2) 6_665 . ?
O4 Zn1 O1 81.8(3) 6_665 . ?
O4 Zn1 O7 110.5(3) 6_665 8 ?
O4 Zn1 Zn0A 42.1(3) 6_665 . ?
O1 Zn2 Zn1 39.03(19) . . ?
O4 Zn2 Zn1 38.32(19) 6_665 . ?
O4 Zn2 O1 76.6(2) 6_665 . ?
O2 Zn2 Zn1 127.1(2) . . ?
O2 Zn2 O1 88.6(3) . . ?
O2 Zn2 O4 157.3(3) . 6_665 ?
O2 Zn2 O0AA 97.6(3) . 6_665 ?
O2 Zn2 O8 99.7(4) . . ?
O0AA Zn2 Zn1 119.7(2) 6_665 . ?
O0AA Zn2 O1 142.7(3) 6_665 . ?
O0AA Zn2 O4 84.7(3) 6_665 6_665 ?
O8 Zn2 Zn1 101.8(4) . . ?
O8 Zn2 O1 106.5(4) . . ?
O8 Zn2 O4 100.9(4) . 6_665 ?
O8 Zn2 O0AA 108.5(4) . 6_665 ?
Zn1 O1 Zn2 99.5(3) . . ?
Zn1 O1 Zn0A 96.9(4) . . ?
C0AA O1 Zn1 129.5(6) . . ?
C0AA O1 Zn2 127.9(6) . . ?
C0AA O1 Zn0A 115.8(7) . . ?
C1AA O3 Zn1 115.1(6) . 10_554 ?
C7 O7 Zn1 119.9(6) . 15_554 ?
Zn1 O4 Zn2 100.6(3) 6_664 6_664 ?
Zn1 O4 Zn0A 98.8(3) 6_664 6_664 ?
Zn2 O4 Zn0A 29.4(4) 6_664 6_664 ?
C2 O4 Zn1 132.9(7) . 6_664 ?
C2 O4 Zn2 117.1(6) . 6_664 ?
C2 O4 Zn0A 128.0(7) . 6_664 ?
C1AA O2 Zn2 126.8(7) . . ?
C1AA O2 Zn0A 123.5(7) . . ?
C7 O0AA Zn2 126.9(7) . 6_664 ?
C7 O0AA Zn0A 126.0(7) . 6_664 ?
C5 C6 C7 118.7(9) . . ?
C5 C6 C2 119.9(9) . . ?
C2 C6 C7 121.4(8) . . ?
O7 C7 O0AA 123.4(9) . . ?
O7 C7 C6 116.0(8) . . ?
O0AA C7 C6 120.6(9) . . ?
C6 C5 C0AA 122.3(9) . . ?
O1 C0AA C5 121.1(8) . . ?
O1 C0AA C3 121.4(8) . . ?
C5 C0AA C3 117.6(8) . . ?
C0AA C3 C4 120.2(9) . . ?
C0AA C3 C1AA 123.1(8) . . ?
C4 C3 C1AA 116.7(9) . . ?
C2 C4 C3 121.0(10) . . ?
O4 C2 C6 120.6(9) . . ?
O4 C2 C4 120.5(9) . . ?
C4 C2 C6 118.9(9) . . ?
O1 Zn0A Zn1 39.9(2) . . ?
O1 Zn0A O2 83.4(4) . . ?
O1 Zn0A O8A 101.2(17) . . ?
O4 Zn0A Zn1 39.1(2) 6_665 . ?
O4 Zn0A O1 75.8(4) 6_665 . ?
O4 Zn0A O2 140.1(9) 6_665 . ?
O4 Zn0A O8A 110.5(18) 6_665 . ?
O2 Zn0A Zn1 121.7(5) . . ?
O2 Zn0A O8A 106.7(17) . . ?
O0AA Zn0A Zn1 127.5(4) 6_665 . ?
O0AA Zn0A O1 154.0(9) 6_665 . ?
O0AA Zn0A O4 88.4(4) 6_665 6_665 ?
O0AA Zn0A O2 96.6(5) 6_665 . ?
O0AA Zn0A O8A 103.6(17) 6_665 . ?
O8A Zn0A Zn1 98.3(17) . . ?
O3 C1AA C3 115.5(8) . . ?
O2 C1AA O3 120.8(10) . . ?
O2 C1AA C3 123.7(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.349 947.3 0.0 ?
2 0.333 0.667 -0.479 947.3 0.0 ?
3 0.667 0.333 -0.812 947.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
