# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/cc119v5c
_database_code_depnum_ccdc_archive 'CCDC 962772'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.ica.2014.07.034 2014
_audit_update_record             
;
2013-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 N10 O6 Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H20 N10 O8 Zn'
_chemical_formula_weight         545.81

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           ?
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.1354(14)
_cell_length_b                   9.3422(19)
_cell_length_c                   10.662(2)
_cell_angle_alpha                64.51(3)
_cell_angle_beta                 72.84(3)
_cell_angle_gamma                79.91(3)
_cell_volume                     612.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_T_max  0.8154
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_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            6435
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2794
_reflns_number_gt                2347
_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)+(0.1000P)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         2794
_refine_ls_number_parameters     165
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.996
_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 0.5000 0.0000 0.0000 0.03194(19) Uani 1 2 d S . .
O2 O 0.5326(2) 0.59269(18) -0.81922(18) 0.0534(7) Uani 1 1 d . . .
O5 O 0.7168(2) 0.15903(18) -0.07053(18) 0.0414(5) Uani 1 1 d RD . .
H5B H 0.6954 0.2575 -0.0860 0.050 Uiso 1 1 d RD . .
N1 N 0.7842(4) 0.3290(3) -0.6012(3) 0.0367(6) Uani 1 1 d . . .
N2 N 0.8519(4) 0.4062(3) -0.7417(3) 0.0349(6) Uani 1 1 d . . .
N3 N 0.8953(4) 0.3160(3) -0.8135(3) 0.0417(6) Uani 1 1 d . . .
N4 N 0.8561(4) 0.1707(3) -0.7167(3) 0.0390(6) Uani 1 1 d . . .
N5 N 0.6023(4) -0.0477(3) -0.1963(3) 0.0369(6) Uani 1 1 d . . .
C1 C 0.6026(5) -0.1941(4) -0.1917(3) 0.0398(7) Uani 1 1 d . . .
H1 H 0.5591 -0.2765 -0.1032 0.048 Uiso 1 1 calc R . .
C2 C 0.6641(5) -0.2276(4) -0.3116(3) 0.0429(7) Uani 1 1 d . . .
H2 H 0.6632 -0.3306 -0.3036 0.051 Uiso 1 1 calc R . .
C3 C 0.7272(5) -0.1066(4) -0.4437(3) 0.0370(7) Uani 1 1 d . . .
H3 H 0.7699 -0.1269 -0.5261 0.044 Uiso 1 1 calc R . .
C4 C 0.7259(4) 0.0456(3) -0.4523(3) 0.0321(6) Uani 1 1 d . . .
C5 C 0.6622(4) 0.0685(3) -0.3251(3) 0.0343(6) Uani 1 1 d . . .
H5A H 0.6614 0.1705 -0.3303 0.041 Uiso 1 1 calc R . .
C6 C 0.7887(4) 0.1813(3) -0.5886(3) 0.0308(6) Uani 1 1 d . . .
C13 C 0.8672(5) 0.5768(3) -0.8117(3) 0.0380(7) Uani 1 1 d . . .
H13A H 0.9704 0.6023 -0.8997 0.046 Uiso 1 1 calc R . .
H13B H 0.9043 0.6126 -0.7498 0.046 Uiso 1 1 calc R . .
C14 C 0.6744(3) 0.6669(2) -0.8472(2) 0.0359(7) Uani 1 1 d . . .
O7 O 0.0730(3) 0.0977(2) 0.7889(2) 0.0467(6) Uani 1 1 d RD . .
O1 O 0.6894(3) 0.8161(2) -0.9024(2) 0.0397(5) Uani 1 1 d . . .
H7B H 0.154(5) 0.105(4) 0.829(4) 0.067(13) Uiso 1 1 d D . .
H5C H 0.834(3) 0.150(2) -0.116(4) 0.081 Uiso 1 1 d D . .
H7A H 0.099(5) 0.010(2) 0.781(4) 0.049(11) Uiso 1 1 d 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 O5 2.0793(17) . ?
Zn1 O5 2.0793(17) 2_655 ?
Zn1 O1 2.083(2) 2_664 ?
Zn1 O1 2.083(2) 1_546 ?
Zn1 N5 2.213(3) 2_655 ?
Zn1 N5 2.213(3) . ?
O2 C14 1.218(2) . ?
O5 H5B 0.8552 . ?
O5 H5C 0.846(10) . ?
N1 C6 1.323(4) . ?
N1 N2 1.328(3) . ?
N2 N3 1.310(4) . ?
N2 C13 1.449(4) . ?
N3 N4 1.321(4) . ?
N4 C6 1.349(4) . ?
N5 C5 1.334(4) . ?
N5 C1 1.347(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 C6 1.466(4) . ?
C5 H5A 0.9300 . ?
C13 C14 1.540(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O1 1.269(3) . ?
O7 H7B 0.846(10) . ?
O7 H7A 0.841(10) . ?
O1 Zn1 2.083(2) 1_564 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O5 180.00(7) . 2_655 ?
O5 Zn1 O1 90.50(8) . 2_664 ?
O5 Zn1 O1 89.50(8) 2_655 2_664 ?
O5 Zn1 O1 89.50(8) . 1_546 ?
O5 Zn1 O1 90.50(8) 2_655 1_546 ?
O1 Zn1 O1 180.0 2_664 1_546 ?
O5 Zn1 N5 87.49(9) . 2_655 ?
O5 Zn1 N5 92.51(9) 2_655 2_655 ?
O1 Zn1 N5 90.18(9) 2_664 2_655 ?
O1 Zn1 N5 89.82(9) 1_546 2_655 ?
O5 Zn1 N5 92.51(9) . . ?
O5 Zn1 N5 87.49(9) 2_655 . ?
O1 Zn1 N5 89.82(9) 2_664 . ?
O1 Zn1 N5 90.18(9) 1_546 . ?
N5 Zn1 N5 180.00(14) 2_655 . ?
Zn1 O5 H5B 124.9 . . ?
Zn1 O5 H5C 125.9(17) . . ?
H5B O5 H5C 105.8 . . ?
C6 N1 N2 101.8(2) . . ?
N3 N2 N1 114.3(2) . . ?
N3 N2 C13 122.3(3) . . ?
N1 N2 C13 123.3(3) . . ?
N2 N3 N4 105.6(2) . . ?
N3 N4 C6 106.5(2) . . ?
C5 N5 C1 117.0(3) . . ?
C5 N5 Zn1 121.3(2) . . ?
C1 N5 Zn1 121.7(2) . . ?
N5 C1 C2 123.1(3) . . ?
N5 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C6 122.6(3) . . ?
C5 C4 C6 119.5(3) . . ?
N5 C5 C4 123.7(3) . . ?
N5 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
N1 C6 N4 111.8(3) . . ?
N1 C6 C4 124.3(3) . . ?
N4 C6 C4 123.9(3) . . ?
N2 C13 C14 112.9(2) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O2 C14 O1 128.9(2) . . ?
O2 C14 C13 119.60(19) . . ?
O1 C14 C13 111.5(2) . . ?
H7B O7 H7A 106.9(16) . . ?
C14 O1 Zn1 130.26(17) . 1_564 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2171171'
loop_
_audit_author_name
_audit_author_address
'Lei Shen'
;changshu institute of technology
China
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H23 N15 O7 Zn, C H4 O, 4(H2 O)'
_chemical_formula_sum            'C31 H35 N15 O12 Zn'
_chemical_formula_weight         875.11

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   10.823(2)
_cell_length_b                   11.011(2)
_cell_length_c                   16.851(3)
_cell_angle_alpha                78.57(3)
_cell_angle_beta                 73.87(3)
_cell_angle_gamma                80.02(3)
_cell_volume                     1875.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    12676
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II DUO'
_diffrn_measurement_method       'phi and omiga scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16951
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             6225
_reflns_number_gt                4491
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6225
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2488
_refine_ls_wR_factor_gt          0.2262
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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 -0.30862(6) 0.74036(5) 0.77475(4) 0.0291(3) Uani 1 1 d . . . . .
O1 O -0.2074(4) 0.8971(3) 0.7416(2) 0.0342(9) Uani 1 1 d . . . . .
O3 O 0.4052(4) 0.4162(3) 0.2016(2) 0.0360(9) Uani 1 1 d . . . . .
N13 N -0.1699(4) 0.6539(4) 0.6738(3) 0.0293(10) Uani 1 1 d . . . . .
N14 N -0.1912(4) 0.6466(4) 0.8586(3) 0.0321(10) Uani 1 1 d . . . . .
N15 N -0.4197(4) 0.8336(4) 0.6863(3) 0.0313(10) Uani 1 1 d . . . . .
N2 N 0.0150(5) 0.9989(4) 0.6739(3) 0.0389(12) Uani 1 1 d . . . . .
C28 C -0.4873(5) 0.9653(5) 0.5398(3) 0.0272(11) Uani 1 1 d . . . . .
N1 N 0.0726(5) 0.8817(4) 0.6738(3) 0.0365(11) Uani 1 1 d . . . . .
N6 N 0.4778(5) 0.6141(5) 0.2407(3) 0.0452(13) Uani 1 1 d . . . . .
C18 C -0.0340(5) 0.5325(5) 0.5364(3) 0.0255(11) Uani 1 1 d . . . . .
C11 C 0.5679(7) 0.5492(6) 0.1768(4) 0.0477(16) Uani 1 1 d . . . . .
H11A H 0.6499 0.5247 0.1920 0.057 Uiso 1 1 calc R U . . .
H11B H 0.5833 0.6064 0.1243 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0395(5) 0.5301(5) 0.9703(3) 0.0300(12) Uani 1 1 d . . . . .
N5 N 0.4563(5) 0.5689(5) 0.3224(3) 0.0411(12) Uani 1 1 d . . . . .
C29 C -0.4777(5) 1.0259(5) 0.6026(3) 0.0304(12) Uani 1 1 d . . . . .
H29A H -0.4945 1.1125 0.5968 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1295(5) 0.7184(5) 0.5961(3) 0.0312(12) Uani 1 1 d . . . . .
H20A H -0.1466 0.8051 0.5887 0.037 Uiso 1 1 calc R U . . .
O2 O -0.2508(5) 0.9836(5) 0.8569(3) 0.0678(15) Uani 1 1 d . . . . .
N11 N 0.2865(9) 0.2376(6) 0.6949(4) 0.087(3) Uani 1 1 d . . . . .
C1 C 0.2025(5) 0.7680(5) 0.5601(4) 0.0343(13) Uani 1 1 d . . . . .
C19 C -0.0643(5) 0.6624(5) 0.5275(3) 0.0311(12) Uani 1 1 d . . . . .
H19A H -0.0404 0.7110 0.4751 0.037 Uiso 1 1 calc R U . . .
N4 N 0.1136(6) 0.9950(4) 0.5464(3) 0.0529(15) Uani 1 1 d . . . . .
C30 C -0.4438(5) 0.9596(5) 0.6727(3) 0.0335(13) Uani 1 1 d . . . . .
H30A H -0.4369 1.0033 0.7129 0.040 Uiso 1 1 calc R U . . .
C17 C -0.0721(5) 0.4668(5) 0.6182(3) 0.0296(12) Uani 1 1 d . . . . .
H17A H -0.0524 0.3804 0.6282 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2659(6) 0.5457(5) 0.5874(4) 0.0392(14) Uani 1 1 d . . . . .
N9 N 0.2079(6) 0.4247(5) 0.7269(3) 0.0487(14) Uani 1 1 d . . . . .
C3 C 0.3149(5) 0.6587(5) 0.4456(4) 0.0340(13) Uani 1 1 d . . . . .
C2 C 0.2531(6) 0.7690(5) 0.4753(4) 0.0375(14) Uani 1 1 d . . . . .
H2A H 0.2461 0.8429 0.4380 0.045 Uiso 1 1 calc R U . . .
C16 C -0.1373(6) 0.5292(5) 0.6825(3) 0.0330(13) Uani 1 1 d . . . . .
H16A H -0.1609 0.4829 0.7356 0.040 Uiso 1 1 calc R U . . .
N3 N 0.0383(6) 1.0683(5) 0.5982(3) 0.0544(15) Uani 1 1 d . . . . .
C27 C -0.4686(6) 0.8343(5) 0.5568(4) 0.0388(14) Uani 1 1 d . . . . .
H27A H -0.4783 0.7881 0.5188 0.047 Uiso 1 1 calc R U . . .
O5 O -0.0264(8) 0.2822(6) 0.8057(5) 0.101(2) Uani 1 1 d . . . . .
C8 C -0.0708(6) 1.0427(5) 0.7471(4) 0.0450(15) Uani 1 1 d . . . . .
H8A H -0.1031 1.1298 0.7326 0.054 Uiso 1 1 calc R U . . .
H8B H -0.0230 1.0369 0.7889 0.054 Uiso 1 1 calc R U . . .
C22 C 0.0070(6) 0.6140(5) 0.8995(3) 0.0380(14) Uani 1 1 d . . . . .
H22A H 0.0909 0.6339 0.8882 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3220(5) 0.5455(5) 0.5016(4) 0.0375(13) Uani 1 1 d . . . . .
H4A H 0.3633 0.4719 0.4820 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2629(6) 0.4285(6) 0.6462(4) 0.0440(15) Uani 1 1 d . . . . .
C7 C 0.1326(6) 0.8828(5) 0.5936(4) 0.0362(13) Uani 1 1 d . . . . .
C12 C 0.5207(6) 0.4341(6) 0.1643(4) 0.0428(15) Uani 1 1 d . . . . .
O4 O 0.5999(5) 0.3704(5) 0.1169(4) 0.085(2) Uani 1 1 d . . . . .
C26 C -0.4361(6) 0.7738(5) 0.6292(4) 0.0371(14) Uani 1 1 d . . . . .
H26A H -0.4250 0.6870 0.6388 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2102(5) 0.6559(5) 0.6156(4) 0.0352(13) Uani 1 1 d . . . . .
H6A H 0.1768 0.6561 0.6728 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0690(6) 0.6680(5) 0.8456(3) 0.0383(14) Uani 1 1 d . . . . .
H21A H -0.0337 0.7221 0.7979 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0381(13) 0.2413(8) 0.8584(5) 0.084(3) Uani 1 1 d . . . . .
C9 C -0.1864(6) 0.9667(5) 0.7843(4) 0.0406(14) Uani 1 1 d . . . . .
N7 N 0.4096(7) 0.7266(5) 0.2232(4) 0.0637(17) Uani 1 1 d . . . . .
N10 N 0.2255(8) 0.3046(5) 0.7543(4) 0.072(2) Uani 1 1 d . . . . .
C10 C 0.3690(6) 0.6603(5) 0.3557(4) 0.0391(14) Uani 1 1 d . . . . .
N12 N 0.3118(7) 0.3160(5) 0.6244(4) 0.0623(17) Uani 1 1 d . . . . .
C14 C 0.1746(13) 0.2488(8) 0.8407(5) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.2203 0.1657 0.8511 0.110 Uiso 1 1 calc R U . . .
H14B H 0.1896 0.2986 0.8778 0.110 Uiso 1 1 calc R U . . .
C24 C -0.1665(6) 0.5082(6) 0.9823(4) 0.0471(17) Uani 1 1 d . . . . .
H24A H -0.2035 0.4528 1.0287 0.056 Uiso 1 1 calc R U . . .
O6 O -0.0149(10) 0.1957(8) 0.9327(4) 0.147(4) Uani 1 1 d . . . . .
C25 C -0.2373(6) 0.5658(6) 0.9277(4) 0.0467(16) Uani 1 1 d . . . . .
H25A H -0.3222 0.5490 0.9385 0.056 Uiso 1 1 calc R U . . .
N8 N 0.3408(6) 0.7541(5) 0.2960(4) 0.0611(17) Uani 1 1 d . . . . .
O9 O -0.4481(12) 0.3127(10) 0.9778(7) 0.193(5) Uani 1 1 d . . . . .
H9A H -0.3993 0.3273 1.0057 0.289 Uiso 1 1 d R U . . .
H9B H -0.3939 0.2867 0.9356 0.289 Uiso 1 1 d R U . . .
C31 C -0.2394(14) 0.1036(14) 1.1765(10) 0.159(6) Uani 1 1 d D . . . .
H31A H -0.2755 0.1888 1.1808 0.238 Uiso 1 1 calc R U . . .
H31B H -0.1501 0.1006 1.1458 0.238 Uiso 1 1 calc R U . . .
H31C H -0.2454 0.0564 1.2316 0.238 Uiso 1 1 calc R U . . .
O10 O 0.3591(15) 0.1912(13) 0.9777(9) 0.237(4) Uani 1 1 d . . . . .
H10A H 0.3175 0.1591 1.0258 0.356 Uiso 1 1 d R U . . .
H10B H 0.3837 0.2588 0.9813 0.356 Uiso 1 1 d R U . . .
O12 O -0.3104(17) 0.0511(13) 1.1337(9) 0.237(4) Uani 1 1 d D . . . .
H12A H -0.3757 0.0267 1.1670 0.356 Uiso 1 1 calc R U . . .
O11 O 0.4603(15) 0.0561(12) 0.8735(9) 0.237(4) Uani 1 1 d . . . . .
H11C H 0.4422 0.0429 0.9267 0.356 Uiso 1 1 d R U . . .
H11D H 0.5291 0.0911 0.8573 0.356 Uiso 1 1 d R U . . .
O8 O -0.2219(8) 0.1133(12) 0.9609(5) 0.175(5) Uani 1 1 d . . . . .
H8D H -0.1875 0.0526 0.9346 0.262 Uiso 1 1 d R U . . .
H8E H -0.2033 0.1095 1.0072 0.262 Uiso 1 1 d R U . . .
O7 O -0.4430(5) 0.8231(6) 0.8750(3) 0.0672(15) Uani 1 1 d . . . . .
H7A H -0.5174 0.8346 0.9091 2.0(16) Uiso 1 1 d R . . . .
H7B H -0.4112 0.8919 0.8615 0.24(9) Uiso 1 1 d R . . . .


_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 O3 2.085(4) 2_566 ?
Zn1 O1 2.103(4) . ?
Zn1 O7 2.140(5) . ?
Zn1 N14 2.155(4) . ?
Zn1 N15 2.163(4) . ?
Zn1 N13 2.186(5) . ?
O1 C9 1.235(7) . ?
O3 C12 1.263(7) . ?
O3 Zn1 2.085(4) 2_566 ?
N13 C16 1.347(7) . ?
N13 C20 1.353(7) . ?
N14 C21 1.334(7) . ?
N14 C25 1.348(7) . ?
N15 C26 1.333(7) . ?
N15 C30 1.352(7) . ?
N2 N1 1.332(6) . ?
N2 N3 1.332(7) . ?
N2 C8 1.436(8) . ?
C28 C29 1.394(8) . ?
C28 C27 1.404(7) . ?
C28 C28 1.477(10) 2_476 ?
N1 C7 1.326(7) . ?
N6 N5 1.336(7) . ?
N6 N7 1.352(7) . ?
N6 C11 1.449(8) . ?
C18 C19 1.398(7) . ?
C18 C17 1.409(7) . ?
C18 C18 1.491(10) 2_566 ?
C11 C12 1.518(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 C24 1.389(8) . ?
C23 C22 1.386(7) . ?
C23 C23 1.480(10) 2_567 ?
N5 C10 1.349(7) . ?
C29 C30 1.366(7) . ?
C29 H29A 0.9300 . ?
C20 C19 1.377(8) . ?
C20 H20A 0.9300 . ?
O2 C9 1.260(7) . ?
N11 N12 1.314(8) . ?
N11 N10 1.318(9) . ?
C1 C2 1.381(8) . ?
C1 C6 1.398(8) . ?
C1 C7 1.484(8) . ?
C19 H19A 0.9300 . ?
N4 N3 1.318(7) . ?
N4 C7 1.347(7) . ?
C30 H30A 0.9300 . ?
C17 C16 1.358(7) . ?
C17 H17A 0.9300 . ?
C5 C6 1.370(8) . ?
C5 C4 1.404(8) . ?
C5 C13 1.463(8) . ?
N9 N10 1.311(7) . ?
N9 C13 1.320(8) . ?
C3 C2 1.394(8) . ?
C3 C4 1.411(8) . ?
C3 C10 1.461(8) . ?
C2 H2A 0.9300 . ?
C16 H16A 0.9300 . ?
C27 C26 1.375(8) . ?
C27 H27A 0.9300 . ?
O5 C15 1.248(12) . ?
C8 C9 1.542(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C22 C21 1.373(8) . ?
C22 H22A 0.9300 . ?
C4 H4A 0.9300 . ?
C13 N12 1.339(8) . ?
C12 O4 1.224(7) . ?
C26 H26A 0.9300 . ?
C6 H6A 0.9300 . ?
C21 H21A 0.9300 . ?
C15 O6 1.266(10) . ?
C15 C14 1.438(15) . ?
N7 N8 1.309(8) . ?
N10 C14 1.455(10) . ?
C10 N8 1.350(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C24 C25 1.351(8) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8498 . ?
C31 O12 1.440(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8500 . ?
O12 H12A 0.8200 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
O8 H8D 0.8498 . ?
O8 H8E 0.8498 . ?
O7 H7A 0.8560 . ?
O7 H7B 0.8500 . ?

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
O3 Zn1 O1 175.86(14) 2_566 . ?
O3 Zn1 O7 93.4(2) 2_566 . ?
O1 Zn1 O7 90.1(2) . . ?
O3 Zn1 N14 90.12(16) 2_566 . ?
O1 Zn1 N14 92.08(16) . . ?
O7 Zn1 N14 90.08(17) . . ?
O3 Zn1 N15 90.57(16) 2_566 . ?
O1 Zn1 N15 87.10(15) . . ?
O7 Zn1 N15 92.09(18) . . ?
N14 Zn1 N15 177.68(17) . . ?
O3 Zn1 N13 86.44(16) 2_566 . ?
O1 Zn1 N13 90.08(16) . . ?
O7 Zn1 N13 179.10(17) . . ?
N14 Zn1 N13 89.04(16) . . ?
N15 Zn1 N13 88.79(16) . . ?
C9 O1 Zn1 131.7(4) . . ?
C12 O3 Zn1 131.8(4) . 2_566 ?
C16 N13 C20 116.3(4) . . ?
C16 N13 Zn1 120.7(3) . . ?
C20 N13 Zn1 122.2(3) . . ?
C21 N14 C25 116.3(5) . . ?
C21 N14 Zn1 121.3(3) . . ?
C25 N14 Zn1 122.3(4) . . ?
C26 N15 C30 116.8(4) . . ?
C26 N15 Zn1 120.7(3) . . ?
C30 N15 Zn1 120.2(3) . . ?
N1 N2 N3 113.1(5) . . ?
N1 N2 C8 123.1(5) . . ?
N3 N2 C8 123.6(5) . . ?
C29 C28 C27 115.3(5) . . ?
C29 C28 C28 122.1(6) . 2_476 ?
C27 C28 C28 122.6(6) . 2_476 ?
C7 N1 N2 101.7(4) . . ?
N5 N6 N7 114.0(5) . . ?
N5 N6 C11 123.0(5) . . ?
N7 N6 C11 123.0(5) . . ?
C19 C18 C17 116.0(5) . . ?
C19 C18 C18 122.0(5) . 2_566 ?
C17 C18 C18 122.0(6) . 2_566 ?
N6 C11 C12 113.5(5) . . ?
N6 C11 H11A 108.9 . . ?
C12 C11 H11A 108.8 . . ?
N6 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C24 C23 C22 115.2(5) . . ?
C24 C23 C23 122.4(6) . 2_567 ?
C22 C23 C23 122.5(6) . 2_567 ?
N6 N5 C10 101.4(5) . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
N13 C20 C19 123.4(5) . . ?
N13 C20 H20A 118.3 . . ?
C19 C20 H20A 118.3 . . ?
N12 N11 N10 107.0(5) . . ?
C2 C1 C6 119.9(5) . . ?
C2 C1 C7 121.1(5) . . ?
C6 C1 C7 118.9(5) . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N3 N4 C7 105.8(5) . . ?
N15 C30 C29 123.1(5) . . ?
N15 C30 H30A 118.4 . . ?
C29 C30 H30A 118.4 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 C13 119.9(6) . . ?
C4 C5 C13 120.3(5) . . ?
N10 N9 C13 101.3(5) . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 C10 119.6(5) . . ?
C4 C3 C10 120.1(5) . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
N13 C16 C17 123.9(5) . . ?
N13 C16 H16A 118.0 . . ?
C17 C16 H16A 118.0 . . ?
N4 N3 N2 106.4(5) . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
N2 C8 C9 112.0(5) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N9 C13 N12 113.6(5) . . ?
N9 C13 C5 122.0(5) . . ?
N12 C13 C5 124.4(6) . . ?
N1 C7 N4 112.9(5) . . ?
N1 C7 C1 122.2(5) . . ?
N4 C7 C1 124.6(5) . . ?
O4 C12 O3 127.5(6) . . ?
O4 C12 C11 115.1(6) . . ?
O3 C12 C11 117.4(5) . . ?
N15 C26 C27 123.2(5) . . ?
N15 C26 H26A 118.4 . . ?
C27 C26 H26A 118.4 . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
N14 C21 C22 123.0(5) . . ?
N14 C21 H21A 118.5 . . ?
C22 C21 H21A 118.5 . . ?
O5 C15 O6 121.4(13) . . ?
O5 C15 C14 122.8(9) . . ?
O6 C15 C14 115.7(11) . . ?
O1 C9 O2 126.6(6) . . ?
O1 C9 C8 118.5(5) . . ?
O2 C9 C8 114.9(5) . . ?
N8 N7 N6 104.9(5) . . ?
N9 N10 N11 113.5(6) . . ?
N9 N10 C14 123.5(6) . . ?
N11 N10 C14 122.8(6) . . ?
N5 C10 N8 111.6(5) . . ?
N5 C10 C3 123.9(5) . . ?
N8 C10 C3 124.5(5) . . ?
N11 N12 C13 104.5(5) . . ?
C15 C14 N10 111.3(8) . . ?
C15 C14 H14A 109.3 . . ?
N10 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
N10 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
N14 C25 C24 123.4(6) . . ?
N14 C25 H25A 118.3 . . ?
C24 C25 H25A 118.3 . . ?
N7 N8 C10 108.2(5) . . ?
H9A O9 H9B 102.6 . . ?
O12 C31 H31A 109.6 . . ?
O12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O12 C31 H31C 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H10A O10 H10B 109.5 . . ?
C31 O12 H12A 109.5 . . ?
H11C O11 H11D 106.2 . . ?
H8D O8 H8E 115.6 . . ?
Zn1 O7 H7A 153.3 . . ?
Zn1 O7 H7B 94.3 . . ?
H7A O7 H7B 107.8 . . ?

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
N3 N2 N1 C7 -0.1(6) . . . . ?
C8 N2 N1 C7 175.6(5) . . . . ?
N5 N6 C11 C12 71.8(8) . . . . ?
N7 N6 C11 C12 -109.5(7) . . . . ?
N7 N6 N5 C10 0.4(7) . . . . ?
C11 N6 N5 C10 179.2(5) . . . . ?
C27 C28 C29 C30 4.1(8) . . . . ?
C28 C28 C29 C30 -174.6(6) 2_476 . . . ?
C16 N13 C20 C19 3.3(8) . . . . ?
Zn1 N13 C20 C19 -166.1(4) . . . . ?
N13 C20 C19 C18 -1.5(8) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C18 C18 C19 C20 178.8(6) 2_566 . . . ?
C26 N15 C30 C29 -2.9(8) . . . . ?
Zn1 N15 C30 C29 159.9(4) . . . . ?
C28 C29 C30 N15 -1.0(9) . . . . ?
C19 C18 C17 C16 1.7(8) . . . . ?
C18 C18 C17 C16 -178.1(6) 2_566 . . . ?
C6 C1 C2 C3 -1.8(8) . . . . ?
C7 C1 C2 C3 -178.1(5) . . . . ?
C4 C3 C2 C1 2.1(8) . . . . ?
C10 C3 C2 C1 -179.6(5) . . . . ?
C20 N13 C16 C17 -2.5(8) . . . . ?
Zn1 N13 C16 C17 167.0(4) . . . . ?
C18 C17 C16 N13 0.1(9) . . . . ?
C7 N4 N3 N2 0.1(7) . . . . ?
N1 N2 N3 N4 0.0(7) . . . . ?
C8 N2 N3 N4 -175.7(5) . . . . ?
C29 C28 C27 C26 -3.4(9) . . . . ?
C28 C28 C27 C26 175.3(6) 2_476 . . . ?
N1 N2 C8 C9 -57.5(8) . . . . ?
N3 N2 C8 C9 117.7(6) . . . . ?
C24 C23 C22 C21 -1.0(9) . . . . ?
C23 C23 C22 C21 179.9(6) 2_567 . . . ?
C6 C5 C4 C3 -2.7(8) . . . . ?
C13 C5 C4 C3 175.3(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C10 C3 C4 C5 -178.1(5) . . . . ?
N10 N9 C13 N12 0.3(8) . . . . ?
N10 N9 C13 C5 178.9(6) . . . . ?
C6 C5 C13 N9 -0.2(9) . . . . ?
C4 C5 C13 N9 -178.2(6) . . . . ?
C6 C5 C13 N12 178.3(6) . . . . ?
C4 C5 C13 N12 0.3(10) . . . . ?
N2 N1 C7 N4 0.2(7) . . . . ?
N2 N1 C7 C1 -174.5(5) . . . . ?
N3 N4 C7 N1 -0.2(8) . . . . ?
N3 N4 C7 C1 174.4(6) . . . . ?
C2 C1 C7 N1 173.4(5) . . . . ?
C6 C1 C7 N1 -2.9(8) . . . . ?
C2 C1 C7 N4 -0.6(9) . . . . ?
C6 C1 C7 N4 -176.9(6) . . . . ?
Zn1 O3 C12 O4 16.8(10) 2_566 . . . ?
Zn1 O3 C12 C11 -165.2(4) 2_566 . . . ?
N6 C11 C12 O4 -173.0(6) . . . . ?
N6 C11 C12 O3 8.7(9) . . . . ?
C30 N15 C26 C27 3.6(9) . . . . ?
Zn1 N15 C26 C27 -159.1(5) . . . . ?
C28 C27 C26 N15 -0.4(10) . . . . ?
C4 C5 C6 C1 3.1(9) . . . . ?
C13 C5 C6 C1 -174.9(5) . . . . ?
C2 C1 C6 C5 -0.8(8) . . . . ?
C7 C1 C6 C5 175.5(5) . . . . ?
C25 N14 C21 C22 -1.2(9) . . . . ?
Zn1 N14 C21 C22 177.2(4) . . . . ?
C23 C22 C21 N14 1.7(9) . . . . ?
Zn1 O1 C9 O2 -22.0(9) . . . . ?
Zn1 O1 C9 C8 158.3(4) . . . . ?
N2 C8 C9 O1 -13.6(8) . . . . ?
N2 C8 C9 O2 166.7(6) . . . . ?
N5 N6 N7 N8 -0.8(8) . . . . ?
C11 N6 N7 N8 -179.6(6) . . . . ?
C13 N9 N10 N11 -0.3(9) . . . . ?
C13 N9 N10 C14 -176.1(8) . . . . ?
N12 N11 N10 N9 0.3(11) . . . . ?
N12 N11 N10 C14 176.1(9) . . . . ?
N6 N5 C10 N8 0.2(7) . . . . ?
N6 N5 C10 C3 -178.3(5) . . . . ?
C2 C3 C10 N5 163.2(6) . . . . ?
C4 C3 C10 N5 -18.6(8) . . . . ?
C2 C3 C10 N8 -15.1(9) . . . . ?
C4 C3 C10 N8 163.2(6) . . . . ?
N10 N11 N12 C13 -0.1(9) . . . . ?
N9 C13 N12 N11 -0.1(9) . . . . ?
C5 C13 N12 N11 -178.8(7) . . . . ?
O5 C15 C14 N10 -2.3(12) . . . . ?
O6 C15 C14 N10 -178.9(8) . . . . ?
N9 N10 C14 C15 76.8(10) . . . . ?
N11 N10 C14 C15 -98.6(10) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C23 C23 C24 C25 179.0(7) 2_567 . . . ?
C21 N14 C25 C24 0.0(10) . . . . ?
Zn1 N14 C25 C24 -178.4(5) . . . . ?
C23 C24 C25 N14 0.6(11) . . . . ?
N6 N7 N8 C10 0.8(8) . . . . ?
N5 C10 N8 N7 -0.7(8) . . . . ?
C3 C10 N8 N7 177.8(6) . . . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-3

