# Electronic Supplementary Material (ESI) for ChemComm.
# 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_FJI-H20
_database_code_depnum_ccdc_archive 'CCDC 1880645'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H9 N3 O16 Zn4'
_chemical_formula_sum            'C27 H9 N3 O16 Zn4'
_chemical_formula_weight         892.93

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 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'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   18.1601(3)
_cell_length_b                   18.1601(3)
_cell_length_c                   18.1601(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5989.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    3509
_cell_measurement_theta_min      4.1760
_cell_measurement_theta_max      73.3890

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8293
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         73.473
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3938
_reflns_number_gt                3578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²] 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_abs_structure_details 
;
 Flack x determined using 1430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3938
_refine_ls_number_parameters     161
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.024
_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
Zn2 Zn 0.02154(3) 0.16248(4) 0.07320(4) 0.0393(2) Uani 1 1 d . . . . .
Zn1 Zn 0.00171(5) 0.00171(5) 0.00171(5) 0.0721(5) Uani 1 3 d S T P . .
O1 O 0.0664(2) 0.0664(2) 0.0664(2) 0.0416(12) Uani 1 3 d S T P . .
O4 O -0.3067(2) 0.3224(2) -0.0169(3) 0.0605(11) Uani 1 1 d . . . . .
C5 C -0.3443(3) 0.2634(3) -0.0236(3) 0.0427(11) Uani 1 1 d . . . . .
O6 O -0.3402(2) -0.0068(2) -0.0322(3) 0.0634(11) Uani 1 1 d . . . . .
O5 O -0.4120(2) 0.2603(2) -0.0355(3) 0.0518(9) Uani 1 1 d . . . . .
O3 O -0.0797(3) 0.1757(3) 0.0373(3) 0.0694(13) Uani 1 1 d . U . . .
C4 C -0.3046(3) 0.1925(3) -0.0174(4) 0.0484(12) Uani 1 1 d . . . . .
N1 N -0.4334(3) -0.0841(3) -0.0156(3) 0.0491(10) Uani 1 1 d . . . . .
C9 C -0.3990(3) -0.0253(3) 0.0082(4) 0.0516(12) Uani 1 1 d . . . . .
C6 C -0.3421(3) 0.1264(3) -0.0256(3) 0.0494(12) Uani 1 1 d . . . . .
H3 H -0.393648 0.126874 -0.034527 0.059 Uiso 1 1 calc R U . . .
C7 C -0.3056(4) 0.0605(4) -0.0208(4) 0.0563(14) Uani 1 1 d . . . . .
C3 C -0.2293(3) 0.1915(4) -0.0046(4) 0.0592(16) Uani 1 1 d . . . . .
H1 H -0.203125 0.236325 0.002225 0.071 Uiso 1 1 calc R U . . .
C1 C -0.1114(5) 0.1201(5) 0.0161(9) 0.112(4) Uani 1 1 d . U . . .
C8 C -0.2320(4) 0.0582(4) -0.0086(5) 0.071(2) Uani 1 1 d . . . . .
H2 H -0.207532 0.012105 -0.004702 0.085 Uiso 1 1 calc R U . . .
C2 C -0.1921(4) 0.1239(4) -0.0019(5) 0.072(2) Uani 1 1 d . . . . .
O2 O -0.0787(6) 0.0643(10) -0.0199(8) 0.136(7) Uani 0.59(2) 1 d . U P A 1
O2A O -0.0852(7) 0.0596(10) 0.0589(17) 0.121(10) Uani 0.41(2) 1 d . U P A 2


_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
Zn2 O1 1.930(2) . ?
Zn2 O3 1.965(5) . ?
Zn2 O5 1.972(4) 11 ?
Zn2 O4 1.979(4) 8 ?
Zn1 O2 1.892(11) 3 ?
Zn1 O2 1.892(11) 2 ?
Zn1 O2 1.892(11) . ?
Zn1 O1 2.034(7) . ?
Zn1 O2A 2.16(2) 3 ?
Zn1 O2A 2.16(2) 2 ?
Zn1 O2A 2.16(2) . ?
O4 C5 1.276(7) . ?
C5 O5 1.250(7) . ?
C5 C4 1.480(8) . ?
O6 C9 1.339(8) . ?
O6 C7 1.391(8) . ?
O3 C1 1.225(12) . ?
C4 C6 1.387(9) . ?
C4 C3 1.388(8) . ?
N1 C9 1.308(8) . ?
N1 C9 1.331(8) 5_445 ?
C6 C7 1.371(9) . ?
C7 C8 1.355(9) . ?
C3 C2 1.402(10) . ?
C1 O2 1.344(15) . ?
C1 O2A 1.43(2) . ?
C1 C2 1.503(11) . ?
C8 C2 1.402(11) . ?

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 Zn2 O3 118.9(2) . . ?
O1 Zn2 O5 111.25(15) . 11 ?
O3 Zn2 O5 111.74(19) . 11 ?
O1 Zn2 O4 109.58(17) . 8 ?
O3 Zn2 O4 104.1(2) . 8 ?
O5 Zn2 O4 99.1(2) 11 8 ?
O2 Zn1 O2 115.4(3) 3 2 ?
O2 Zn1 O2 115.4(3) 3 . ?
O2 Zn1 O2 115.4(3) 2 . ?
O2 Zn1 O1 102.6(4) 3 . ?
O2 Zn1 O1 102.6(4) 2 . ?
O2 Zn1 O1 102.6(4) . . ?
O2 Zn1 O2A 40.9(7) 3 3 ?
O2 Zn1 O2A 155.5(8) 2 3 ?
O2 Zn1 O2A 86.3(8) . 3 ?
O1 Zn1 O2A 82.2(6) . 3 ?
O2 Zn1 O2A 86.3(8) 3 2 ?
O2 Zn1 O2A 40.9(7) 2 2 ?
O2 Zn1 O2A 155.5(8) . 2 ?
O1 Zn1 O2A 82.2(6) . 2 ?
O2A Zn1 O2A 118.2(3) 3 2 ?
O1 Zn1 O2A 82.2(6) . . ?
O2A Zn1 O2A 118.2(3) 3 . ?
O2A Zn1 O2A 118.2(3) 2 . ?
Zn2 O1 Zn2 110.52(17) 2 3 ?
Zn2 O1 Zn2 110.52(17) 2 . ?
Zn2 O1 Zn2 110.52(17) 3 . ?
Zn2 O1 Zn1 108.40(18) 2 . ?
Zn2 O1 Zn1 108.40(18) 3 . ?
Zn2 O1 Zn1 108.40(18) . . ?
C5 O4 Zn2 130.5(4) . 9_455 ?
O5 C5 O4 125.5(5) . . ?
O5 C5 C4 116.9(5) . . ?
O4 C5 C4 117.6(5) . . ?
C9 O6 C7 120.0(5) . . ?
C5 O5 Zn2 129.1(4) . 11_455 ?
C1 O3 Zn2 116.4(5) . . ?
C6 C4 C3 119.4(5) . . ?
C6 C4 C5 120.4(5) . . ?
C3 C4 C5 120.2(6) . . ?
C9 N1 C9 112.6(6) . 5_445 ?
N1 C9 N1 127.4(6) . 4_455 ?
N1 C9 O6 113.9(5) . . ?
N1 C9 O6 118.7(6) 4_455 . ?
C7 C6 C4 120.7(5) . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 O6 116.2(6) . . ?
C6 C7 O6 122.7(6) . . ?
C4 C3 C2 119.4(6) . . ?
O3 C1 O2 124.5(11) . . ?
O3 C1 O2A 107.8(13) . . ?
O3 C1 C2 119.3(7) . . ?
O2 C1 C2 111.1(10) . . ?
O2A C1 C2 118.6(10) . . ?
C7 C8 C2 119.8(6) . . ?
C8 C2 C3 119.6(6) . . ?
C8 C2 C1 118.9(7) . . ?
C3 C2 C1 121.2(7) . . ?
C1 O2 Zn1 133.9(9) . . ?
C1 O2A Zn1 110.9(17) . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_FJI-H20_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1880646'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H9 N3 O16 Zn4'
_chemical_formula_sum            'C27 H9 N3 O16 Zn4'
_chemical_formula_weight         892.93

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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 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'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   18.1710(2)
_cell_length_b                   18.1710(2)
_cell_length_c                   18.1710(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5999.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    4313
_cell_measurement_theta_min      4.1680
_cell_measurement_theta_max      73.3570

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8238
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.440
_diffrn_reflns_theta_max         73.358
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3945
_reflns_number_gt                3687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²] 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_abs_structure_details 
;
 Flack x determined using 1550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3945
_refine_ls_number_parameters     161
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.064
_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_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
Zn2 Zn -0.07311(3) 1.02136(3) 0.66221(3) 0.03326(16) Uani 1 1 d . U . . .
Zn1 Zn -0.00197(4) 1.00197(4) 0.50197(4) 0.0755(5) Uani 1 3 d S TU P . .
O1 O -0.06594(16) 1.06594(16) 0.56594(16) 0.0351(9) Uani 1 3 d S TU P A .
C5 C 0.0226(2) 0.6552(2) 0.7639(2) 0.0385(8) Uani 1 1 d . U . . .
O6 O 0.0323(2) 0.65940(19) 0.49397(19) 0.0541(8) Uani 1 1 d . U . . .
O3 O -0.0373(3) 0.9206(2) 0.6754(2) 0.0653(11) Uani 1 1 d . U . . .
O4 O 0.0164(2) 0.69292(19) 0.82205(19) 0.0543(9) Uani 1 1 d . U . . .
C4 C 0.0175(3) 0.6955(2) 0.6922(3) 0.0425(9) Uani 1 1 d . U . . .
O5 O 0.0363(2) 0.58755(17) 0.76061(18) 0.0445(7) Uani 1 1 d . U . . .
N1 N 0.0158(2) 0.5671(2) 0.4158(2) 0.0427(8) Uani 1 1 d . U . . .
C9 C -0.0087(3) 0.6012(2) 0.4753(3) 0.0433(9) Uani 1 1 d . U . . .
C6 C 0.0255(3) 0.6574(2) 0.6268(3) 0.0429(9) Uani 1 1 d . U . . .
H6 H 0.034347 0.605854 0.627479 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0206(3) 0.6937(3) 0.5613(3) 0.0504(11) Uani 1 1 d . U . . .
C1 C -0.0145(7) 0.8886(4) 0.6201(5) 0.099(3) Uani 1 1 d . U . . .
C3 C 0.0042(4) 0.7711(3) 0.6909(3) 0.0544(12) Uani 1 1 d . U . . .
H3 H -0.002540 0.797564 0.735432 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0076(5) 0.7690(3) 0.5583(3) 0.0666(17) Uani 1 1 d . U . . .
H8 H 0.003318 0.793656 0.512400 0.080 Uiso 1 1 calc R U . . .
C2 C 0.0010(4) 0.8071(3) 0.6236(4) 0.0668(17) Uani 1 1 d . U . . .
O2 O 0.0173(6) 0.9216(4) 0.5615(7) 0.109(5) Uani 0.578(16) 1 d . U P A 1
O2A O -0.0586(12) 0.9138(5) 0.5620(8) 0.102(6) Uani 0.422(16) 1 d . U P A 2


_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
Zn2 O1 1.9322(17) . ?
Zn2 O3 1.957(4) . ?
Zn2 O5 1.965(3) 12_556 ?
Zn2 O4 1.987(4) 2_465 ?
Zn1 O2 1.851(8) 7_564 ?
Zn1 O2 1.851(8) 6_655 ?
Zn1 O2 1.851(8) . ?
Zn1 O1 2.013(5) . ?
Zn1 O2A 2.195(15) . ?
Zn1 O2A 2.195(15) 6_655 ?
Zn1 O2A 2.195(15) 7_564 ?
C5 O5 1.256(5) . ?
C5 O4 1.265(6) . ?
C5 C4 1.495(6) . ?
O6 C9 1.337(6) . ?
O6 C7 1.390(6) . ?
O3 C1 1.234(10) . ?
C4 C6 1.384(7) . ?
C4 C3 1.395(6) . ?
N1 C9 1.324(7) . ?
N1 C9 1.327(6) 5_456 ?
C6 C7 1.364(7) . ?
C7 C8 1.389(7) . ?
C1 O2 1.351(12) . ?
C1 O2A 1.402(16) . ?
C1 C2 1.509(8) . ?
C3 C2 1.389(8) . ?
C8 C2 1.378(9) . ?

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 Zn2 O3 118.7(2) . . ?
O1 Zn2 O5 111.50(12) . 12_556 ?
O3 Zn2 O5 111.79(15) . 12_556 ?
O1 Zn2 O4 109.76(14) . 2_465 ?
O3 Zn2 O4 103.98(19) . 2_465 ?
O5 Zn2 O4 98.87(16) 12_556 2_465 ?
O2 Zn1 O2 115.0(2) 7_564 6_655 ?
O2 Zn1 O2 115.0(2) 7_564 . ?
O2 Zn1 O2 115.0(2) 6_655 . ?
O2 Zn1 O1 103.1(3) 7_564 . ?
O2 Zn1 O1 103.1(3) 6_655 . ?
O2 Zn1 O1 103.1(3) . . ?
O1 Zn1 O2A 82.2(5) . . ?
O2 Zn1 O2A 153.0(6) 7_564 6_655 ?
O2 Zn1 O2A 38.9(5) 6_655 6_655 ?
O2 Zn1 O2A 88.8(6) . 6_655 ?
O1 Zn1 O2A 82.2(4) . 6_655 ?
O2A Zn1 O2A 118.2(2) . 6_655 ?
O2 Zn1 O2A 38.9(5) 7_564 7_564 ?
O2 Zn1 O2A 88.8(6) 6_655 7_564 ?
O2 Zn1 O2A 153.0(6) . 7_564 ?
O1 Zn1 O2A 82.2(4) . 7_564 ?
O2A Zn1 O2A 118.2(2) . 7_564 ?
O2A Zn1 O2A 118.2(2) 6_655 7_564 ?
Zn2 O1 Zn2 110.30(14) 6_655 7_564 ?
Zn2 O1 Zn2 110.29(14) 6_655 . ?
Zn2 O1 Zn2 110.29(14) 7_564 . ?
Zn2 O1 Zn1 108.63(14) 6_655 . ?
Zn2 O1 Zn1 108.63(14) 7_564 . ?
Zn2 O1 Zn1 108.64(14) . . ?
O5 C5 O4 125.9(4) . . ?
O5 C5 C4 116.8(4) . . ?
O4 C5 C4 117.2(4) . . ?
C9 O6 C7 119.5(4) . . ?
C1 O3 Zn2 116.9(4) . . ?
C5 O4 Zn2 130.2(3) . 3_456 ?
C6 C4 C3 119.7(4) . . ?
C6 C4 C5 119.8(4) . . ?
C3 C4 C5 120.5(4) . . ?
C5 O5 Zn2 129.3(3) . 12_546 ?
C9 N1 C9 112.2(4) . 5_456 ?
N1 C9 N1 127.7(4) . 4_565 ?
N1 C9 O6 113.0(4) . . ?
N1 C9 O6 119.3(4) 4_565 . ?
C7 C6 C4 120.0(4) . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 O6 122.7(4) . . ?
C8 C7 O6 115.7(5) . . ?
O3 C1 O2 125.2(7) . . ?
O3 C1 O2A 105.5(10) . . ?
O3 C1 C2 119.4(7) . . ?
O2 C1 C2 112.9(8) . . ?
O2A C1 C2 117.3(8) . . ?
C2 C3 C4 119.2(5) . . ?
C2 C8 C7 118.4(5) . . ?
C8 C2 C3 121.1(5) . . ?
C8 C2 C1 118.2(6) . . ?
C3 C2 C1 120.5(6) . . ?
C1 O2 Zn1 136.9(7) . . ?
C1 O2A Zn1 110.1(12) . . ?

_refine_diff_density_max         0.689
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.063



