# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_zxd-2
_database_code_depnum_ccdc_archive 'CCDC 1880109'
loop_
_audit_author_name
_audit_author_address
'Xiandong Zhu'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 N O11 Zn2'
_chemical_formula_weight         606.14

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2490(5)
_cell_length_b                   11.0993(6)
_cell_length_c                   13.7359(7)
_cell_angle_alpha                89.549(4)
_cell_angle_beta                 86.324(4)
_cell_angle_gamma                72.561(5)
_cell_volume                     1197.27(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4636
_cell_measurement_theta_min      3.5600
_cell_measurement_theta_max      28.8330

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_T_max  0.8201
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15815
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         29.17
_reflns_number_total             5728
_reflns_number_gt                4606
_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)+(0.0877P)²+3.5329P] 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_number_reflns         5728
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Zn1 Zn 0.55441(6) 0.48235(4) 0.11043(3) 0.01848(15) Uani 1 1 d . . .
Zn2 Zn 0.18171(7) 0.70602(4) 0.05635(4) 0.02336(16) Uani 1 1 d . . .
O1 O 0.5235(4) 0.6693(3) 0.1276(2) 0.0268(7) Uani 1 1 d . . .
O2 O 0.6957(4) 0.7082(3) 0.0085(2) 0.0234(6) Uani 1 1 d . . .
C2 C 0.5670(5) 0.8675(4) 0.1299(3) 0.0173(8) Uani 1 1 d . . .
C7 C 0.6318(5) 0.9587(4) 0.0879(3) 0.0169(7) Uani 1 1 d . . .
H7 H 0.6976 0.9415 0.0292 0.020 Uiso 1 1 calc R . .
C1 C 0.6003(5) 0.7393(4) 0.0842(3) 0.0174(7) Uani 1 1 d . . .
C5 C 0.5038(6) 1.1003(4) 0.2227(3) 0.0234(9) Uani 1 1 d . . .
H5 H 0.4836 1.1781 0.2538 0.028 Uiso 1 1 calc R . .
N1 N 0.4015(5) 0.4882(4) 0.2405(3) 0.0248(8) Uani 1 1 d . . .
C3 C 0.4692(5) 0.8948(4) 0.2178(3) 0.0212(8) Uani 1 1 d . . .
H3 H 0.4228 0.8346 0.2450 0.025 Uiso 1 1 calc R . .
C4 C 0.4391(6) 1.0093(4) 0.2657(3) 0.0228(9) Uani 1 1 d . . .
C6 C 0.5986(5) 1.0766(4) 0.1336(3) 0.0187(8) Uani 1 1 d . . .
C19 C 0.1816(6) 0.5061(5) 0.4071(4) 0.0334(11) Uani 1 1 d . . .
C18 C 0.1773(6) 0.4317(5) 0.3275(4) 0.0350(11) Uani 1 1 d . . .
H18 H 0.1000 0.3855 0.3288 0.042 Uiso 1 1 calc R . .
C17 C 0.2866(6) 0.4256(4) 0.2467(3) 0.0284(10) Uani 1 1 d . . .
H17 H 0.2800 0.3756 0.1940 0.034 Uiso 1 1 calc R . .
C22 C 0.0629(7) 0.5245(6) 0.4933(4) 0.0413(13) Uani 1 1 d . . .
H22 H 0.0779 0.5756 0.5432 0.050 Uiso 1 1 calc R . .
C21 C 0.4090(7) 0.5595(5) 0.3177(4) 0.0381(12) Uani 1 1 d . . .
H21 H 0.4887 0.6037 0.3145 0.046 Uiso 1 1 calc R . .
C20 C 0.3043(8) 0.5701(6) 0.4011(4) 0.0429(13) Uani 1 1 d . . .
H20 H 0.3150 0.6194 0.4533 0.051 Uiso 1 1 calc R . .
O8 O 0.3277(4) 0.5358(3) 0.0288(2) 0.0185(6) Uani 1 1 d . . .
OW1 O -0.0051(4) 0.7344(3) -0.0428(2) 0.0279(7) Uani 1 1 d . . .
O3 O 0.7329(4) 1.1580(3) 0.0019(2) 0.0237(6) Uani 1 1 d . . .
O4 O 0.6209(4) 1.2836(3) 0.1303(2) 0.0277(7) Uani 1 1 d . . .
O7 O 0.0434(4) 1.3597(3) 0.8295(2) 0.0316(7) Uani 1 1 d . . .
O6 O -0.0867(5) 1.2141(3) 0.8170(2) 0.0345(8) Uani 1 1 d . . .
O5 O 0.3750(5) 1.1170(3) 0.4200(2) 0.0351(8) Uani 1 1 d . . .
OW2 O 0.8038(4) 0.4523(3) 0.1790(3) 0.0334(8) Uani 1 1 d . . .
C8 C 0.6550(5) 1.1800(4) 0.0854(3) 0.0185(8) Uani 1 1 d . . .
C16 C 0.0187(6) 1.2716(4) 0.7837(3) 0.0241(9) Uani 1 1 d . . .
C13 C 0.1112(6) 1.2277(4) 0.6875(3) 0.0238(9) Uani 1 1 d . . .
C10 C 0.2836(6) 1.1491(4) 0.5071(3) 0.0274(9) Uani 1 1 d . . .
C9 C 0.3286(7) 1.0331(5) 0.3585(3) 0.0330(11) Uani 1 1 d . . .
H9A H 0.2105 1.0688 0.3437 0.040 Uiso 1 1 calc R . .
H9B H 0.3401 0.9539 0.3917 0.040 Uiso 1 1 calc R . .
C12 C 0.0758(8) 1.1367(6) 0.6330(4) 0.0451(15) Uani 1 1 d . . .
H12 H -0.0067 1.1007 0.6570 0.054 Uiso 1 1 calc R . .
C11 C 0.1595(8) 1.0975(6) 0.5435(4) 0.0501(17) Uani 1 1 d . . .
H11 H 0.1324 1.0363 0.5076 0.060 Uiso 1 1 calc R . .
C14 C 0.2361(6) 1.2782(4) 0.6504(3) 0.0269(9) Uani 1 1 d . . .
H14 H 0.2622 1.3400 0.6861 0.032 Uiso 1 1 calc R . .
C15 C 0.3230(6) 1.2390(5) 0.5615(3) 0.0296(10) Uani 1 1 d . . .
H15 H 0.4080 1.2731 0.5385 0.036 Uiso 1 1 calc R . .
OW3 O -0.0656(8) 0.9525(5) -0.1447(5) 0.092(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 O1 2.027(3) . ?
Zn1 O8 2.072(3) 2_665 ?
Zn1 N1 2.110(3) . ?
Zn1 O4 2.127(3) 1_545 ?
Zn1 O8 2.169(3) . ?
Zn1 OW2 2.251(3) . ?
Zn2 O8 1.937(3) . ?
Zn2 O6 1.965(3) 2_576 ?
Zn2 O3 1.990(3) 2_675 ?
Zn2 OW1 2.073(3) . ?
O1 C1 1.264(5) . ?
O2 C1 1.248(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.390(6) . ?
C2 C1 1.501(5) . ?
C7 C6 1.399(5) . ?
C5 C4 1.389(6) . ?
C5 C6 1.391(6) . ?
N1 C17 1.331(6) . ?
N1 C21 1.343(6) . ?
C3 C4 1.383(6) . ?
C4 C9 1.496(6) . ?
C6 C8 1.497(5) . ?
C19 C18 1.384(8) . ?
C19 C20 1.398(8) . ?
C19 C22 1.462(7) . ?
C18 C17 1.373(6) . ?
C22 C22 1.311(11) 2_566 ?
C21 C20 1.374(7) . ?
O8 Zn1 2.072(3) 2_665 ?
O3 C8 1.267(5) . ?
O3 Zn2 1.990(3) 2_675 ?
O4 C8 1.256(5) . ?
O4 Zn1 2.127(3) 1_565 ?
O7 C16 1.240(5) . ?
O6 C16 1.284(6) . ?
O6 Zn2 1.965(3) 2_576 ?
O5 C10 1.362(5) . ?
O5 C9 1.413(5) . ?
C16 C13 1.491(6) . ?
C13 C12 1.372(6) . ?
C13 C14 1.382(6) . ?
C10 C15 1.378(6) . ?
C10 C11 1.380(7) . ?
C12 C11 1.377(7) . ?
C14 C15 1.378(6) . ?

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 O8 96.59(11) . 2_665 ?
O1 Zn1 N1 89.08(13) . . ?
O8 Zn1 N1 169.57(13) 2_665 . ?
O1 Zn1 O4 163.70(14) . 1_545 ?
O8 Zn1 O4 93.08(11) 2_665 1_545 ?
N1 Zn1 O4 83.52(13) . 1_545 ?
O1 Zn1 O8 87.26(12) . . ?
O8 Zn1 O8 81.76(11) 2_665 . ?
N1 Zn1 O8 89.79(13) . . ?
O4 Zn1 O8 107.14(12) 1_545 . ?
O1 Zn1 OW2 85.72(13) . . ?
O8 Zn1 OW2 91.78(12) 2_665 . ?
N1 Zn1 OW2 97.39(14) . . ?
O4 Zn1 OW2 80.88(13) 1_545 . ?
O8 Zn1 OW2 169.86(12) . . ?
O8 Zn2 O6 128.89(14) . 2_576 ?
O8 Zn2 O3 114.95(12) . 2_675 ?
O6 Zn2 O3 99.40(13) 2_576 2_675 ?
O8 Zn2 OW1 104.38(13) . . ?
O6 Zn2 OW1 111.22(14) 2_576 . ?
O3 Zn2 OW1 92.11(13) 2_675 . ?
C1 O1 Zn1 130.2(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 122.1(4) . . ?
C3 C2 C1 118.7(3) . . ?
C2 C7 C6 120.1(4) . . ?
O2 C1 O1 124.3(4) . . ?
O2 C1 C2 120.9(3) . . ?
O1 C1 C2 114.8(3) . . ?
C4 C5 C6 120.7(4) . . ?
C17 N1 C21 117.5(4) . . ?
C17 N1 Zn1 120.4(3) . . ?
C21 N1 Zn1 122.0(3) . . ?
C4 C3 C2 121.7(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C9 118.6(4) . . ?
C5 C4 C9 122.6(4) . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 C8 119.4(3) . . ?
C7 C6 C8 120.9(3) . . ?
C18 C19 C20 116.6(4) . . ?
C18 C19 C22 124.0(5) . . ?
C20 C19 C22 119.3(5) . . ?
C17 C18 C19 120.4(5) . . ?
N1 C17 C18 122.9(5) . . ?
C22 C22 C19 125.9(7) 2_566 . ?
N1 C21 C20 123.0(5) . . ?
C21 C20 C19 119.6(5) . . ?
Zn2 O8 Zn1 112.13(13) . 2_665 ?
Zn2 O8 Zn1 113.90(13) . . ?
Zn1 O8 Zn1 98.24(11) 2_665 . ?
C8 O3 Zn2 117.0(2) . 2_675 ?
C8 O4 Zn1 143.2(3) . 1_565 ?
C16 O6 Zn2 106.2(3) . 2_576 ?
C10 O5 C9 117.3(3) . . ?
O4 C8 O3 124.2(4) . . ?
O4 C8 C6 117.7(4) . . ?
O3 C8 C6 118.1(3) . . ?
O7 C16 O6 121.7(4) . . ?
O7 C16 C13 121.2(4) . . ?
O6 C16 C13 117.2(4) . . ?
C12 C13 C14 117.8(4) . . ?
C12 C13 C16 121.6(4) . . ?
C14 C13 C16 120.6(4) . . ?
O5 C10 C15 115.7(4) . . ?
O5 C10 C11 125.0(4) . . ?
C15 C10 C11 119.3(4) . . ?
O5 C9 C4 110.6(4) . . ?
C13 C12 C11 121.6(5) . . ?
C12 C11 C10 120.0(5) . . ?
C15 C14 C13 121.5(4) . . ?
C10 C15 C14 119.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        29.17
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.656
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.139
####################################################################### 
# 
# 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_zxd-1
_database_code_depnum_ccdc_archive 'CCDC 1880110'
loop_
_audit_author_name
_audit_author_address
'Xiandong Zhu'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 N2 O22 Zn3'
_chemical_formula_weight         1151.06

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           monoclinic
_symmetry_space_group_name_H-M   p21/c

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

_cell_length_a                   9.8772(8)
_cell_length_b                   17.151(3)
_cell_length_c                   13.5423(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.668(9)
_cell_angle_gamma                90.00
_cell_volume                     2273.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2164
_cell_measurement_theta_min      3.4420
_cell_measurement_theta_max      25.5790

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14543
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_sigmaI/netI    0.1973
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         29.16
_reflns_number_total             5367
_reflns_number_gt                2040
_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)+(0.0732P)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_number_reflns         5367
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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
Zn1 Zn 0.02098(8) 0.20998(6) 0.09540(7) 0.0508(3) Uani 1 1 d . . .
Zn2 Zn -0.5000 1.0000 0.0000 0.0578(5) Uani 1 2 d S . .
O1 O -0.1222(4) 0.2881(4) 0.1003(4) 0.0618(17) Uani 1 1 d . . .
O2 O -0.2380(5) 0.1788(4) 0.0979(4) 0.0545(15) Uani 1 1 d . . .
N1 N 0.0409(5) 0.1400(4) 0.2165(4) 0.0457(16) Uani 1 1 d . . .
C1 C -0.2338(7) 0.2521(6) 0.1029(5) 0.048(2) Uani 1 1 d . . .
O3 O -0.7607(6) 0.2054(5) 0.0763(5) 0.109(3) Uani 1 1 d . . .
C2 C -0.3584(7) 0.2983(6) 0.1144(5) 0.052(2) Uani 1 1 d . . .
C3 C -0.3490(7) 0.3780(5) 0.1298(5) 0.049(2) Uani 1 1 d . . .
H3 H -0.2628 0.4028 0.1313 0.059 Uiso 1 1 calc R . .
C19 C 0.0621(7) 0.0449(5) 0.3866(5) 0.0442(19) Uani 1 1 d . . .
C12 C -0.4790(7) 0.7505(6) 0.1326(6) 0.060(2) Uani 1 1 d . . .
H12 H -0.4026 0.7818 0.1227 0.071 Uiso 1 1 calc R . .
O4 O -0.8291(5) 0.3044(4) 0.1513(6) 0.096(3) Uani 1 1 d . . .
C6 C -0.5992(7) 0.3060(6) 0.1217(6) 0.058(3) Uani 1 1 d . . .
C20 C 0.0264(8) 0.0146(5) 0.2929(6) 0.049(2) Uani 1 1 d . . .
H20 H 0.0071 -0.0395 0.2849 0.059 Uiso 1 1 calc R . .
C11 C -0.4602(7) 0.6708(6) 0.1468(6) 0.064(3) Uani 1 1 d . . .
H11 H -0.3724 0.6479 0.1476 0.076 Uiso 1 1 calc R . .
C4 C -0.4609(7) 0.4218(5) 0.1428(6) 0.053(2) Uani 1 1 d . . .
C7 C -0.7374(8) 0.2688(7) 0.1172(7) 0.065(3) Uani 1 1 d . . .
C22 C 0.0637(7) -0.0067(5) 0.4767(6) 0.053(2) Uani 1 1 d . . .
H22A H 0.0689 -0.0621 0.4568 0.063 Uiso 1 1 calc R . .
H22B H 0.1450 0.0052 0.5254 0.063 Uiso 1 1 calc R . .
C17 C 0.0762(7) 0.1680(4) 0.3060(6) 0.046(2) Uani 1 1 d . . .
H17 H 0.0952 0.2222 0.3122 0.055 Uiso 1 1 calc R . .
C10 C -0.5721(7) 0.6259(6) 0.1597(6) 0.054(2) Uani 1 1 d . . .
C15 C -0.7007(7) 0.6614(6) 0.1617(6) 0.057(2) Uani 1 1 d . . .
H15 H -0.7769 0.6303 0.1725 0.068 Uiso 1 1 calc R . .
C5 C -0.5861(7) 0.3850(6) 0.1392(5) 0.056(2) Uani 1 1 d . . .
H5 H -0.6644 0.4147 0.1490 0.067 Uiso 1 1 calc R . .
C14 C -0.7166(7) 0.7395(6) 0.1484(6) 0.057(2) Uani 1 1 d . . .
H14 H -0.8039 0.7623 0.1501 0.069 Uiso 1 1 calc R . .
C18 C 0.0880(7) 0.1239(5) 0.3927(6) 0.050(2) Uani 1 1 d . . .
H18 H 0.1136 0.1479 0.4557 0.060 Uiso 1 1 calc R . .
C13 C -0.6070(7) 0.7865(5) 0.1323(5) 0.051(2) Uani 1 1 d . . .
C8 C -0.4854(6) 0.2621(6) 0.1100(5) 0.051(2) Uani 1 1 d . . .
H8 H -0.4935 0.2075 0.0990 0.061 Uiso 1 1 calc R . .
C21 C 0.0183(8) 0.0621(5) 0.2107(6) 0.060(2) Uani 1 1 d . . .
H21 H -0.0041 0.0393 0.1467 0.073 Uiso 1 1 calc R . .
O6 O -0.7399(5) 0.9042(4) 0.1085(4) 0.0682(18) Uani 1 1 d . . .
O5 O -0.5638(5) 0.5453(4) 0.1714(4) 0.0644(17) Uani 1 1 d . . .
OW1 O -0.0116(5) 0.1455(4) -0.0295(4) 0.081(2) Uani 1 1 d . . .
C9 C -0.4412(7) 0.5099(5) 0.1548(7) 0.062(3) Uani 1 1 d . . .
H9A H -0.3697 0.5207 0.2117 0.075 Uiso 1 1 calc R . .
H9B H -0.4106 0.5318 0.0939 0.075 Uiso 1 1 calc R . .
C16 C -0.6256(7) 0.8704(6) 0.1072(5) 0.055(2) Uani 1 1 d . . .
O7 O -0.5207(5) 0.9050(4) 0.0840(4) 0.0668(17) Uani 1 1 d . . .
OW3 O -0.6433(6) 0.9579(4) -0.1234(4) 0.079(2) Uani 1 1 d . . .
OW2 O -0.6674(7) 1.0516(5) 0.0597(6) 0.103(2) Uani 1 1 d . . .
OW4 O 0.1714(5) 0.1174(4) -0.1557(5) 0.079(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 O1 1.956(6) . ?
Zn1 OW1 2.010(6) . ?
Zn1 N1 2.020(6) . ?
Zn1 O3 2.207(6) 1_655 ?
Zn1 O4 2.256(6) 1_655 ?
Zn1 C7 2.571(8) 1_655 ?
Zn2 O7 2.013(6) . ?
Zn2 O7 2.013(6) 3_475 ?
Zn2 OW2 2.128(7) . ?
Zn2 OW2 2.128(7) 3_475 ?
Zn2 OW3 2.165(5) 3_475 ?
Zn2 OW3 2.165(5) . ?
O1 C1 1.269(8) . ?
O2 C1 1.259(9) . ?
N1 C17 1.307(9) . ?
N1 C21 1.356(10) . ?
C1 C2 1.488(11) . ?
O3 C7 1.228(12) . ?
O3 Zn1 2.207(6) 1_455 ?
C2 C3 1.384(11) . ?
C2 C8 1.394(9) . ?
C3 C4 1.367(10) . ?
C19 C20 1.372(10) . ?
C19 C18 1.379(10) . ?
C19 C22 1.505(10) . ?
C12 C11 1.388(12) . ?
C12 C13 1.407(11) . ?
O4 C7 1.232(12) . ?
O4 Zn1 2.256(6) 1_455 ?
C6 C5 1.379(12) . ?
C6 C8 1.379(11) . ?
C6 C7 1.500(10) . ?
C20 C21 1.374(10) . ?
C11 C10 1.378(10) . ?
C4 C5 1.384(9) . ?
C4 C9 1.528(11) . ?
C7 Zn1 2.571(8) 1_455 ?
C22 C22 1.500(14) 3_556 ?
C17 C18 1.389(10) . ?
C10 O5 1.392(10) . ?
C10 C15 1.412(10) . ?
C15 C14 1.357(11) . ?
C14 C13 1.390(10) . ?
C13 C16 1.486(12) . ?
O6 C16 1.271(9) . ?
O5 C9 1.400(9) . ?
C16 O7 1.269(8) . ?

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 OW1 111.7(2) . . ?
O1 Zn1 N1 111.8(2) . . ?
OW1 Zn1 N1 110.1(3) . . ?
O1 Zn1 O3 138.6(3) . 1_655 ?
OW1 Zn1 O3 86.0(2) . 1_655 ?
N1 Zn1 O3 94.8(3) . 1_655 ?
O1 Zn1 O4 86.7(2) . 1_655 ?
OW1 Zn1 O4 134.5(3) . 1_655 ?
N1 Zn1 O4 99.5(2) . 1_655 ?
O3 Zn1 O4 57.1(3) 1_655 1_655 ?
O1 Zn1 C7 113.0(3) . 1_655 ?
OW1 Zn1 C7 110.7(3) . 1_655 ?
N1 Zn1 C7 98.7(2) . 1_655 ?
O3 Zn1 C7 28.5(3) 1_655 1_655 ?
O4 Zn1 C7 28.6(3) 1_655 1_655 ?
O7 Zn2 O7 179.999(1) . 3_475 ?
O7 Zn2 OW2 88.8(3) . . ?
O7 Zn2 OW2 91.2(3) 3_475 . ?
O7 Zn2 OW2 91.2(3) . 3_475 ?
O7 Zn2 OW2 88.8(3) 3_475 3_475 ?
OW2 Zn2 OW2 180.0(5) . 3_475 ?
O7 Zn2 OW3 86.5(2) . 3_475 ?
O7 Zn2 OW3 93.5(2) 3_475 3_475 ?
OW2 Zn2 OW3 91.6(3) . 3_475 ?
OW2 Zn2 OW3 88.4(3) 3_475 3_475 ?
O7 Zn2 OW3 93.5(2) . . ?
O7 Zn2 OW3 86.5(2) 3_475 . ?
OW2 Zn2 OW3 88.4(3) . . ?
OW2 Zn2 OW3 91.6(3) 3_475 . ?
OW3 Zn2 OW3 180.0(3) 3_475 . ?
C1 O1 Zn1 107.6(6) . . ?
C17 N1 C21 115.9(7) . . ?
C17 N1 Zn1 121.3(5) . . ?
C21 N1 Zn1 122.7(5) . . ?
O2 C1 O1 120.4(7) . . ?
O2 C1 C2 121.0(7) . . ?
O1 C1 C2 118.5(8) . . ?
C7 O3 Zn1 92.5(6) . 1_455 ?
C3 C2 C8 119.2(8) . . ?
C3 C2 C1 120.1(7) . . ?
C8 C2 C1 120.7(8) . . ?
C4 C3 C2 121.6(7) . . ?
C20 C19 C18 116.7(7) . . ?
C20 C19 C22 120.0(8) . . ?
C18 C19 C22 123.2(7) . . ?
C11 C12 C13 122.4(7) . . ?
C7 O4 Zn1 90.1(6) . 1_455 ?
C5 C6 C8 119.8(7) . . ?
C5 C6 C7 119.3(9) . . ?
C8 C6 C7 121.0(9) . . ?
C21 C20 C19 120.3(8) . . ?
C10 C11 C12 118.2(8) . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 C9 117.6(6) . . ?
C5 C4 C9 123.8(8) . . ?
O3 C7 O4 120.3(7) . . ?
O3 C7 C6 120.6(10) . . ?
O4 C7 C6 119.0(10) . . ?
O3 C7 Zn1 59.0(4) . 1_455 ?
O4 C7 Zn1 61.3(4) . 1_455 ?
C6 C7 Zn1 175.4(5) . 1_455 ?
C22 C22 C19 109.4(7) 3_556 . ?
N1 C17 C18 124.5(7) . . ?
C11 C10 O5 122.3(7) . . ?
C11 C10 C15 120.0(9) . . ?
O5 C10 C15 117.8(7) . . ?
C14 C15 C10 120.8(7) . . ?
C6 C5 C4 121.2(8) . . ?
C15 C14 C13 120.9(8) . . ?
C19 C18 C17 119.4(7) . . ?
C14 C13 C12 117.7(8) . . ?
C14 C13 C16 121.5(7) . . ?
C12 C13 C16 120.7(7) . . ?
C6 C8 C2 119.6(9) . . ?
N1 C21 C20 123.1(7) . . ?
C10 O5 C9 116.8(6) . . ?
O5 C9 C4 110.2(6) . . ?
O7 C16 O6 123.1(9) . . ?
O7 C16 C13 115.4(7) . . ?
O6 C16 C13 121.5(7) . . ?
C16 O7 Zn2 131.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.8742
_diffrn_reflns_theta_full        29.16
_diffrn_measured_fraction_theta_full 0.9963
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.108
