# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_139
_database_code_depnum_ccdc_archive 'CCDC 1947245'
loop_
_audit_author_name
_audit_author_address
'lun zhao'
;Changchun Normal University
China
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H11 N3 O5 Pb'
_chemical_formula_weight         544.48

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   25.182(4)
_cell_length_b                   7.5625(11)
_cell_length_c                   21.189(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.029(2)
_cell_angle_gamma                90.00
_cell_volume                     3685.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    495
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    9.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_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            13314
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.40
_reflns_number_total             4625
_reflns_number_gt                4107
_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)+(0.0107P)²+10.8198P] 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         4625
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_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
Pb1 Pb 0.732352(5) -0.016961(15) 0.532349(6) 0.02273(4) Uani 1 1 d . . .
N3 N 0.70841(12) 0.2034(4) 0.60927(15) 0.0299(7) Uani 1 1 d . . .
C8 C 0.60873(14) 0.5109(4) 0.63198(17) 0.0259(7) Uani 1 1 d . . .
H8 H 0.6089 0.6013 0.5989 0.031 Uiso 1 1 calc R . .
N2 N 0.67815(15) 0.2699(4) 0.69198(16) 0.0401(8) Uani 1 1 d . . .
C5 C 0.50151(16) 0.5357(5) 0.59484(19) 0.0359(8) Uani 1 1 d . . .
H5 H 0.5080 0.6534 0.6086 0.043 Uiso 1 1 calc R . .
N1 N 0.65408(12) 0.3814(4) 0.63731(14) 0.0260(6) Uani 1 1 d . . .
C10 C 0.67282(15) 0.3395(5) 0.58920(18) 0.0298(8) Uani 1 1 d . . .
H10 H 0.6623 0.3979 0.5472 0.036 Uiso 1 1 calc R . .
C9 C 0.71058(17) 0.1676(5) 0.67238(19) 0.0374(9) Uani 1 1 d . . .
H9 H 0.7333 0.0771 0.7000 0.045 Uiso 1 1 calc R . .
C7 C 0.54822(15) 0.4277(5) 0.60259(17) 0.0278(7) Uani 1 1 d . . .
C3 C 0.44508(15) 0.4704(5) 0.56684(19) 0.0338(8) Uani 1 1 d . . .
H3 H 0.4142 0.5441 0.5625 0.041 Uiso 1 1 calc R . .
C2 C 0.43446(15) 0.2957(5) 0.54523(17) 0.0285(7) Uani 1 1 d . . .
C6 C 0.53757(16) 0.2537(5) 0.5815(2) 0.0389(9) Uani 1 1 d . . .
H6 H 0.5685 0.1795 0.5864 0.047 Uiso 1 1 calc R . .
C4 C 0.48107(16) 0.1881(5) 0.5531(2) 0.0406(9) Uani 1 1 d . . .
H4 H 0.4746 0.0704 0.5393 0.049 Uiso 1 1 calc R . .
C1 C 0.37310(15) 0.2258(5) 0.51363(18) 0.0290(7) Uani 1 1 d . . .
O1 O 0.36626(11) 0.0688(4) 0.49193(15) 0.0394(6) Uani 1 1 d . . .
O2 O 0.33207(11) 0.3239(4) 0.51010(14) 0.0380(6) Uani 1 1 d . . .
OW1 O 0.74677(14) -0.2631(4) 0.34822(15) 0.0536(8) Uani 1 1 d . . .
C12 C 0.61889(15) 0.5178(5) 0.75575(18) 0.0311(8) Uani 1 1 d . . .
H12 H 0.6054 0.4020 0.7506 0.037 Uiso 1 1 calc R . .
C11 C 0.62301(14) 0.6047(5) 0.70066(17) 0.0252(7) Uani 1 1 d . . .
C13 C 0.63500(15) 0.6035(5) 0.81922(18) 0.0305(8) Uani 1 1 d . . .
H13 H 0.6331 0.5437 0.8566 0.037 Uiso 1 1 calc R . .
C16 C 0.63939(17) 0.7803(5) 0.70708(18) 0.0334(8) Uani 1 1 d . . .
H16 H 0.6404 0.8408 0.6694 0.040 Uiso 1 1 calc R . .
C15 C 0.65426(17) 0.8663(5) 0.76951(18) 0.0359(9) Uani 1 1 d . . .
H15 H 0.6648 0.9850 0.7735 0.043 Uiso 1 1 calc R . .
C14 C 0.65359(15) 0.7759(5) 0.82648(17) 0.0271(7) Uani 1 1 d . . .
O4 O 0.69230(13) 1.0234(3) 0.90061(13) 0.0393(6) Uani 1 1 d . . .
O3 O 0.68486(11) 0.7722(3) 0.94926(12) 0.0307(5) Uani 1 1 d . . .
C17 C 0.67772(15) 0.8634(5) 0.89643(17) 0.0269(7) 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
Pb1 O1 2.355(3) 5_656 ?
Pb1 O3 2.498(2) 6_565 ?
Pb1 O4 2.553(2) 6_565 ?
Pb1 N3 2.568(3) . ?
N3 C10 1.316(5) . ?
N3 C9 1.344(4) . ?
C8 N1 1.474(4) . ?
C8 C11 1.524(4) . ?
C8 C7 1.528(5) . ?
C8 H8 0.9800 . ?
N2 C9 1.309(5) . ?
N2 N1 1.360(4) . ?
C5 C7 1.386(5) . ?
C5 C3 1.389(5) . ?
C5 H5 0.9300 . ?
N1 C10 1.324(4) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C7 C6 1.380(5) . ?
C3 C2 1.388(5) . ?
C3 H3 0.9300 . ?
C2 C4 1.382(5) . ?
C2 C1 1.508(5) . ?
C6 C4 1.391(5) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C1 O2 1.250(4) . ?
C1 O1 1.259(4) . ?
O1 Pb1 2.355(2) 5_656 ?
C12 C11 1.380(5) . ?
C12 C13 1.396(5) . ?
C12 H12 0.9300 . ?
C11 C16 1.381(5) . ?
C13 C14 1.373(5) . ?
C13 H13 0.9300 . ?
C16 C15 1.382(5) . ?
C16 H16 0.9300 . ?
C15 C14 1.393(5) . ?
C15 H15 0.9300 . ?
C14 C17 1.507(4) . ?
O4 C17 1.257(4) . ?
O4 Pb1 2.553(2) 6_566 ?
O3 C17 1.264(4) . ?
O3 Pb1 2.498(2) 6_566 ?

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 Pb1 O3 79.04(9) 5_656 6_565 ?
O1 Pb1 O4 81.14(10) 5_656 6_565 ?
O3 Pb1 O4 51.75(8) 6_565 6_565 ?
O1 Pb1 N3 75.38(9) 5_656 . ?
O3 Pb1 N3 78.33(9) 6_565 . ?
O4 Pb1 N3 128.01(9) 6_565 . ?
C10 N3 C9 103.0(3) . . ?
C10 N3 Pb1 127.4(2) . . ?
C9 N3 Pb1 125.2(2) . . ?
N1 C8 C11 111.2(3) . . ?
N1 C8 C7 111.7(3) . . ?
C11 C8 C7 112.9(3) . . ?
N1 C8 H8 106.9 . . ?
C11 C8 H8 106.9 . . ?
C7 C8 H8 106.9 . . ?
C9 N2 N1 102.4(3) . . ?
C7 C5 C3 120.8(3) . . ?
C7 C5 H5 119.6 . . ?
C3 C5 H5 119.6 . . ?
C10 N1 N2 109.4(3) . . ?
C10 N1 C8 127.4(3) . . ?
N2 N1 C8 122.7(3) . . ?
N3 C10 N1 110.3(3) . . ?
N3 C10 H10 124.8 . . ?
N1 C10 H10 124.8 . . ?
N2 C9 N3 114.8(3) . . ?
N2 C9 H9 122.6 . . ?
N3 C9 H9 122.6 . . ?
C6 C7 C5 118.7(3) . . ?
C6 C7 C8 123.7(3) . . ?
C5 C7 C8 117.6(3) . . ?
C2 C3 C5 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C5 C3 H3 119.8 . . ?
C4 C2 C3 118.7(3) . . ?
C4 C2 C1 120.9(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C6 C4 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C2 C4 C6 120.7(4) . . ?
C2 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
O2 C1 O1 123.5(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 C2 117.1(3) . . ?
C1 O1 Pb1 102.3(2) . 5_656 ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 C8 121.1(3) . . ?
C16 C11 C8 119.1(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 C17 120.6(3) . . ?
C15 C14 C17 119.7(3) . . ?
C17 O4 Pb1 91.9(2) . 6_566 ?
C17 O3 Pb1 94.3(2) . 6_566 ?
O4 C17 O3 122.1(3) . . ?
O4 C17 C14 118.7(3) . . ?
O3 C17 C14 119.1(3) . . ?

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
O1 Pb1 N3 C10 -66.6(3) 5_656 . . . ?
O3 Pb1 N3 C10 15.0(3) 6_565 . . . ?
O4 Pb1 N3 C10 -0.5(3) 6_565 . . . ?
O1 Pb1 N3 C9 85.7(3) 5_656 . . . ?
O3 Pb1 N3 C9 167.3(3) 6_565 . . . ?
O4 Pb1 N3 C9 151.8(3) 6_565 . . . ?
C9 N2 N1 C10 0.4(4) . . . . ?
C9 N2 N1 C8 173.3(3) . . . . ?
C11 C8 N1 C10 -145.0(3) . . . . ?
C7 C8 N1 C10 87.8(4) . . . . ?
C11 C8 N1 N2 43.4(4) . . . . ?
C7 C8 N1 N2 -83.8(4) . . . . ?
C9 N3 C10 N1 -0.8(4) . . . . ?
Pb1 N3 C10 N1 156.2(2) . . . . ?
N2 N1 C10 N3 0.3(4) . . . . ?
C8 N1 C10 N3 -172.2(3) . . . . ?
N1 N2 C9 N3 -0.9(5) . . . . ?
C10 N3 C9 N2 1.1(5) . . . . ?
Pb1 N3 C9 N2 -156.6(3) . . . . ?
C3 C5 C7 C6 0.4(6) . . . . ?
C3 C5 C7 C8 178.4(3) . . . . ?
N1 C8 C7 C6 -2.1(5) . . . . ?
C11 C8 C7 C6 -128.3(4) . . . . ?
N1 C8 C7 C5 -180.0(3) . . . . ?
C11 C8 C7 C5 53.8(4) . . . . ?
C7 C5 C3 C2 -0.9(6) . . . . ?
C5 C3 C2 C4 1.0(6) . . . . ?
C5 C3 C2 C1 -178.9(3) . . . . ?
C5 C7 C6 C4 0.0(6) . . . . ?
C8 C7 C6 C4 -177.9(4) . . . . ?
C3 C2 C4 C6 -0.7(6) . . . . ?
C1 C2 C4 C6 179.2(4) . . . . ?
C7 C6 C4 C2 0.2(6) . . . . ?
C4 C2 C1 O2 176.7(4) . . . . ?
C3 C2 C1 O2 -3.4(5) . . . . ?
C4 C2 C1 O1 -3.4(5) . . . . ?
C3 C2 C1 O1 176.5(3) . . . . ?
O2 C1 O1 Pb1 -9.6(4) . . . 5_656 ?
C2 C1 O1 Pb1 170.4(2) . . . 5_656 ?
C13 C12 C11 C16 -4.3(5) . . . . ?
C13 C12 C11 C8 176.7(3) . . . . ?
N1 C8 C11 C12 -72.1(4) . . . . ?
C7 C8 C11 C12 54.5(4) . . . . ?
N1 C8 C11 C16 109.0(4) . . . . ?
C7 C8 C11 C16 -124.5(4) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C11 C16 C15 3.0(6) . . . . ?
C8 C11 C16 C15 -178.0(3) . . . . ?
C11 C16 C15 C14 0.9(6) . . . . ?
C12 C13 C14 C15 2.3(5) . . . . ?
C12 C13 C14 C17 -172.8(3) . . . . ?
C16 C15 C14 C13 -3.5(6) . . . . ?
C16 C15 C14 C17 171.6(3) . . . . ?
Pb1 O4 C17 O3 2.0(4) 6_566 . . . ?
Pb1 O4 C17 C14 -175.1(3) 6_566 . . . ?
Pb1 O3 C17 O4 -2.1(4) 6_566 . . . ?
Pb1 O3 C17 C14 175.0(3) 6_566 . . . ?
C13 C14 C17 O4 -177.4(3) . . . . ?
C15 C14 C17 O4 7.5(5) . . . . ?
C13 C14 C17 O3 5.4(5) . . . . ?
C15 C14 C17 O3 -169.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_201
_database_code_depnum_ccdc_archive 'CCDC 1947261'
loop_
_audit_author_name
_audit_author_address
'lun zhao'
;Changchun Normal University
China
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H69 N12 O21 Zn0 Zn3'
_chemical_formula_weight         1706.56

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'
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   P2(1)/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                   11.3793(9)
_cell_length_b                   21.0931(17)
_cell_length_c                   46.794(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.07
_cell_angle_gamma                90.00
_cell_volume                     11224.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    34934
_cell_measurement_theta_min      0.87
_cell_measurement_theta_max      22.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3516
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34934
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.2698
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         0.87
_diffrn_reflns_theta_max         22.99
_reflns_number_total             12800
_reflns_number_gt                5272
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.1964P)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         12800
_refine_ls_number_parameters     997
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.1257
_refine_ls_wR_factor_ref         0.3806
_refine_ls_wR_factor_gt          0.3407
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002

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
Zn2 Zn -0.08038(15) 0.59448(7) 0.37903(3) 0.0371(5) Uani 1 1 d . . 1
Zn1 Zn -0.89138(15) 0.12497(7) 0.69787(4) 0.0398(5) Uani 1 1 d . . 1
Zn03 Zn -0.35731(16) 0.09888(7) 0.47925(4) 0.0408(5) Uani 1 1 d . . 1
O2 O -0.9121(8) 0.6163(4) 0.3817(2) 0.044(3) Uani 1 1 d . . 1
O3 O -0.3388(11) 1.0645(5) 0.4183(2) 0.060(3) Uani 1 1 d . . 1
N9 N -0.2252(10) 0.1560(5) 0.4708(3) 0.036(3) Uani 1 1 d U . 1
N6 N -0.3431(12) 0.7081(6) 0.4155(3) 0.050(4) Uani 1 1 d . . 1
O9 O -0.7873(10) 0.2505(5) 0.6885(2) 0.061(3) Uani 1 1 d . . 1
O12 O -0.1201(10) 0.5375(5) 0.7888(3) 0.073(4) Uani 1 1 d . . 1
C25 C -0.0111(14) 0.2792(6) 0.4846(3) 0.046(4) Uani 1 1 d . . 1
H330 H -0.0322 0.2872 0.5044 0.055 Uiso 1 1 calc R . 1
C46 C -0.2102(19) -0.0065(8) 0.7082(3) 0.092(8) Uani 1 1 d D . 1
N5 N -0.3405(10) 0.7273(5) 0.3881(3) 0.038(3) Uani 1 1 d . . 1
C72 C -0.2001(13) 0.3683(7) 0.7182(3) 0.047(4) Uani 1 1 d . . 1
C14 C -0.3776(12) 0.9583(5) 0.4185(3) 0.042(4) Uani 1 1 d D . 1
C38 C -0.2720(15) 0.0796(7) 0.5686(3) 0.050(4) Uani 1 1 d . . 1
H016 H -0.2417 0.1059 0.5830 0.060 Uiso 1 1 calc R . 1
C1 C -0.8951(14) 0.6713(6) 0.3727(3) 0.039(4) Uani 1 1 d . . 1
O11 O -0.1025(14) 0.5877(6) 0.7467(3) 0.098(5) Uani 1 1 d . . 1
C31 C 0.3484(13) 0.2082(6) 0.4886(3) 0.040(4) Uani 1 1 d . . 1
C40 C -0.2661(18) -0.0096(7) 0.6019(3) 0.064(6) Uani 1 1 d . . 1
H40A H -0.3256 -0.0407 0.6063 0.076 Uiso 1 1 calc R . 1
H40B H -0.1906 -0.0309 0.6018 0.076 Uiso 1 1 calc R . 1
C13 C -0.4130(13) 0.9034(7) 0.4333(3) 0.043(4) Uani 1 1 d . . 1
H022 H -0.4245 0.9069 0.4528 0.051 Uiso 1 1 calc R . 1
O10 O -0.7369(9) 0.1577(5) 0.7044(2) 0.052(3) Uani 1 1 d . . 1
C60 C -0.9047(12) 0.1641(7) 0.6367(3) 0.043(4) Uani 1 1 d . A 1
H024 H -0.8893 0.2036 0.6448 0.051 Uiso 1 1 calc R A 1
C2 C -0.7775(12) 0.6980(7) 0.3751(3) 0.039(4) Uani 1 1 d . . 1
C62 C -0.7140(14) 0.2133(8) 0.6979(3) 0.044(4) Uani 1 1 d . . 1
O14 O -0.2633(11) 0.0382(4) 0.6228(2) 0.061(3) Uani 1 1 d . . 1
C33 C -0.1791(14) 0.2017(6) 0.4868(3) 0.037(4) Uani 1 1 d . . 1
H028 H -0.2064 0.2138 0.5045 0.045 Uiso 1 1 calc R . 1
C10 C -0.3770(15) 0.8905(6) 0.3761(3) 0.047(4) Uani 1 1 d . . 1
H029 H -0.3639 0.8851 0.3567 0.057 Uiso 1 1 calc R . 1
C23 C -0.013(2) 0.3928(7) 0.4818(3) 0.088(8) Uani 1 1 d . . 1
H030 H 0.0082 0.3926 0.5012 0.105 Uiso 1 1 calc R . 1
C6 C -0.5691(16) 0.6866(8) 0.3760(4) 0.067(5) Uani 1 1 d . . 1
H031 H -0.5049 0.6593 0.3757 0.080 Uiso 1 1 calc R . 1
N4 N -0.2053(10) 0.6555(5) 0.3903(2) 0.036(3) Uani 1 1 d . . 1
O1 O -0.9757(10) 0.7016(5) 0.3604(2) 0.065(3) Uani 1 1 d . . 1
C4 C -0.7584(13) 0.7628(7) 0.3755(3) 0.043(4) Uani 1 1 d . . 1
H034 H -0.8217 0.7907 0.3741 0.052 Uiso 1 1 calc R . 1
N1 N -0.9132(10) 0.1149(5) 0.6542(3) 0.046(4) Uani 1 1 d . A 1
C54 C -0.9586(15) 0.0594(8) 0.5058(4) 0.059(5) Uani 1 1 d . B 1
H036 H -0.9323 0.1001 0.5102 0.071 Uiso 1 1 calc R B 1
N8 N -0.0723(16) 0.1987(8) 0.4482(3) 0.088(5) Uani 1 1 d . . 1
O5 O -0.0946(10) 0.5145(4) 0.3999(2) 0.063(3) Uani 1 1 d . . 1
C49 C -0.1504(16) -0.0737(9) 0.7885(4) 0.071(6) Uani 1 1 d . . 1
H041 H -0.1558 -0.0986 0.7721 0.086 Uiso 1 1 calc R . 1
C24 C -0.0261(13) 0.3401(7) 0.4690(3) 0.041(4) Uani 1 1 d U . 1
N7 N -0.0860(11) 0.2287(5) 0.4740(3) 0.044(3) Uani 1 1 d . . 1
O13 O -0.1919(15) -0.0264(6) 0.7368(2) 0.097(5) Uani 1 1 d . . 1
O4 O -0.3577(9) 1.0184(4) 0.4597(2) 0.049(3) Uani 1 1 d . . 1
C26 C 0.1141(13) 0.2551(6) 0.4856(3) 0.041(4) Uani 1 1 d . . 1
C7 C -0.5482(14) 0.7482(6) 0.3777(3) 0.038(4) Uani 1 1 d . . 1
C9 C -0.4117(12) 0.8398(6) 0.3920(3) 0.035(4) Uani 1 1 d . . 1
C64 C -0.5060(19) 0.1951(9) 0.7045(4) 0.087(7) Uani 1 1 d . . 1
H051 H -0.5201 0.1517 0.7048 0.104 Uiso 1 1 calc R . 1
C5 C -0.6417(14) 0.7864(6) 0.3780(3) 0.045(4) Uani 1 1 d . . 1
H052 H -0.6300 0.8299 0.3798 0.054 Uiso 1 1 calc R . 1
C11 C -0.4316(13) 0.8446(6) 0.4205(3) 0.043(4) Uani 1 1 d . . 1
H053 H -0.4566 0.8099 0.4310 0.052 Uiso 1 1 calc R . 1
C12 C -0.3614(14) 0.9479(7) 0.3879(3) 0.050(4) Uani 1 1 d . . 1
H055 H -0.3399 0.9818 0.3765 0.060 Uiso 1 1 calc R . 1
C15 C -0.3575(15) 1.0169(6) 0.4319(4) 0.050(4) Uani 1 1 d D . 1
O15 O -0.9806(10) 0.0343(5) 0.5564(3) 0.075(4) Uani 1 1 d . A 1
C29 C 0.2915(16) 0.2108(9) 0.4636(4) 0.076(6) Uani 1 1 d . . 1
H058 H 0.3265 0.1955 0.4474 0.092 Uiso 1 1 calc R . 1
C51 C -0.1239(17) -0.1016(8) 0.8177(4) 0.067(6) Uani 1 1 d . . 1
H060 H -0.1149 -0.1451 0.8203 0.081 Uiso 1 1 calc R . 1
N10 N -0.1544(12) 0.2532(5) 0.7120(4) 0.055(4) Uani 1 1 d . . 1
N2 N -0.3314(11) 0.0641(5) 0.5190(2) 0.046(3) Uani 1 1 d . . 1
C58 C -0.9165(15) 0.1608(7) 0.6086(4) 0.061(5) Uani 1 1 d . A 1
H064 H -0.9144 0.1969 0.5972 0.073 Uiso 1 1 calc R A 1
C8 C -0.4275(12) 0.7733(6) 0.3770(3) 0.038(4) Uani 1 1 d . . 1
H065 H -0.4111 0.7797 0.3568 0.046 Uiso 1 1 calc R . 1
C3 C -0.6818(14) 0.6598(7) 0.3748(4) 0.057(5) Uani 1 1 d . . 1
H066 H -0.6909 0.6161 0.3737 0.068 Uiso 1 1 calc R . 1
C17 C -0.2588(14) 0.6657(7) 0.4156(3) 0.048(4) Uani 1 1 d . . 1
H067 H -0.2364 0.6435 0.4321 0.057 Uiso 1 1 calc R . 1
C63 C -0.5970(13) 0.2362(8) 0.7031(4) 0.056(5) Uani 1 1 d . . 1
C57 C -0.9320(14) 0.1024(8) 0.5971(4) 0.060(5) Uani 1 1 d . A 1
C16 C -0.2639(12) 0.6962(6) 0.3728(3) 0.032(3) Uani 1 1 d . . 1
H071 H -0.2525 0.7016 0.3534 0.039 Uiso 1 1 calc R . 1
C65 C -0.5605(17) 0.3021(8) 0.6998(4) 0.079(6) Uani 1 1 d . . 1
H072 H -0.6180 0.3317 0.6947 0.095 Uiso 1 1 calc R . 1
C36 C -0.2948(15) 0.1040(7) 0.5426(4) 0.060(5) Uani 1 1 d . . 1
H073 H -0.2870 0.1474 0.5398 0.072 Uiso 1 1 calc R . 1
C28 C 0.1739(19) 0.2507(8) 0.5117(3) 0.073(6) Uani 1 1 d . . 1
H074 H 0.1359 0.2641 0.5279 0.088 Uiso 1 1 calc R . 1
C77 C -0.1533(16) 0.4769(8) 0.7467(6) 0.085(7) Uani 1 1 d . . 1
C20 C -0.029(2) 0.4489(8) 0.4685(4) 0.096(9) Uani 1 1 d . . 1
H077 H -0.0216 0.4853 0.4796 0.115 Uiso 1 1 calc R . 1
N3 N -0.1144(11) -0.0642(6) 0.8385(3) 0.050(3) Uani 1 1 d . . 1
C35 C -0.3462(13) 0.0035(6) 0.5247(3) 0.041(4) Uani 1 1 d . . 1
H079 H -0.3707 -0.0233 0.5099 0.049 Uiso 1 1 calc R . 1
C66 C -0.3845(17) 0.2192(9) 0.7055(5) 0.101(9) Uani 1 1 d . . 1
H081 H -0.3221 0.1907 0.7065 0.121 Uiso 1 1 calc R . 1
C53 C -0.9688(15) 0.0397(8) 0.4779(3) 0.058(5) Uani 1 1 d . . 1
H083 H -0.9464 0.0655 0.4630 0.070 Uiso 1 1 calc R . 1
C19 C -0.0540(13) 0.4563(6) 0.4402(3) 0.045(4) Uani 1 1 d D . 1
C34 C -0.1626(19) 0.1551(9) 0.4486(4) 0.086(7) Uani 1 1 d . . 1
H087 H -0.1771 0.1266 0.4337 0.104 Uiso 1 1 calc R . 1
C69 C -0.2307(15) 0.3034(8) 0.7024(4) 0.062(5) Uani 1 1 d . . 1
H088 H -0.2174 0.3098 0.6820 0.074 Uiso 1 1 calc R . 1
C73 C -0.1752(18) 0.4202(8) 0.7016(4) 0.070(6) Uani 1 1 d . . 1
H089 H -0.1793 0.4188 0.6817 0.084 Uiso 1 1 calc R . 1
C48 C -0.1653(14) -0.0119(7) 0.7877(3) 0.044(4) Uani 1 1 d . . 1
C41 C -0.2429(17) 0.0197(7) 0.6516(3) 0.058(5) Uani 1 1 d . . 1
C76 C -0.146(2) 0.4704(10) 0.7154(5) 0.098(8) Uani 1 1 d . . 1
H093 H -0.1183 0.5048 0.7052 0.118 Uiso 1 1 calc R . 1
C75 C -0.1803(18) 0.4275(9) 0.7623(6) 0.097(8) Uani 1 1 d . . 1
H096 H -0.1802 0.4310 0.7821 0.116 Uiso 1 1 calc R . 1
C27 C 0.1784(18) 0.2364(9) 0.4617(4) 0.074(6) Uani 1 1 d . . 1
H097 H 0.1431 0.2415 0.4436 0.089 Uiso 1 1 calc R . 1
C30 C 0.2846(16) 0.2281(8) 0.5150(4) 0.072(6) Uani 1 1 d . . 1
H098 H 0.3209 0.2249 0.5330 0.086 Uiso 1 1 calc R . 1
C39 C -0.2919(15) 0.0172(6) 0.5746(3) 0.048(4) Uani 1 1 d . . 1
C78 C -0.1258(17) 0.5409(9) 0.7602(5) 0.067(5) Uani 1 1 d U . 1
C44 C -0.2374(17) 0.0532(8) 0.7006(3) 0.069(6) Uani 1 1 d . . 1
H101 H -0.2488 0.0845 0.7142 0.082 Uiso 1 1 calc R . 1
C18 C -0.0746(13) 0.5199(9) 0.4272(4) 0.048(4) Uani 1 1 d . . 1
C59 C -0.9441(15) 0.0495(7) 0.6136(3) 0.054(5) Uani 1 1 d . A 1
H103 H -0.9596 0.0098 0.6056 0.065 Uiso 1 1 calc R A 1
C61 C -0.9325(14) 0.0582(8) 0.6417(4) 0.060(5) Uani 1 1 d . A 1
H107 H -0.9380 0.0229 0.6535 0.072 Uiso 1 1 calc R A 1
C45 C -0.178(2) -0.0516(9) 0.6883(4) 0.099(7) Uani 1 1 d DU . 1
H109 H -0.1389 -0.0886 0.6939 0.119 Uiso 1 1 calc R . 1
C37 C -0.3279(16) -0.0213(6) 0.5506(3) 0.058(5) Uani 1 1 d . . 1
H111 H -0.3388 -0.0646 0.5532 0.070 Uiso 1 1 calc R . 1
C68 C -0.4509(17) 0.3225(9) 0.7036(5) 0.097(8) Uani 1 1 d . . 1
H113 H -0.4354 0.3657 0.7054 0.116 Uiso 1 1 calc R . 1
C47 C -0.199(2) 0.0189(9) 0.7569(4) 0.092(7) Uani 1 1 d . . 1
H47A H -0.2780 0.0360 0.7569 0.111 Uiso 1 1 calc R . 1
H47B H -0.1451 0.0532 0.7529 0.111 Uiso 1 1 calc R . 1
C56 C -0.9404(19) 0.0965(8) 0.5633(4) 0.078(6) Uani 1 1 d . A 1
H56A H -0.9948 0.1278 0.5554 0.093 Uiso 1 1 calc R A 1
H56B H -0.8638 0.1037 0.5554 0.093 Uiso 1 1 calc R A 1
C67 C -0.3630(19) 0.2806(7) 0.7050(4) 0.076(7) Uani 1 1 d . . 1
C55 C -0.9873(14) 0.0189(9) 0.5267(4) 0.058(5) Uani 1 1 d . . 1
C43 C -0.207(2) -0.0393(9) 0.6595(4) 0.086(6) Uani 1 1 d U . 1
H124 H -0.2009 -0.0712 0.6459 0.103 Uiso 1 1 calc R . 1
C52 C -0.1357(18) -0.0009(9) 0.8334(4) 0.084(6) Uani 1 1 d U . 1
H127 H -0.1404 0.0263 0.8490 0.101 Uiso 1 1 calc R . 1
C50 C -0.149(2) 0.0223(9) 0.8084(4) 0.095(8) Uani 1 1 d . . 1
H128 H -0.1471 0.0660 0.8059 0.114 Uiso 1 1 calc R . 1
C42 C -0.2477(17) 0.0661(7) 0.6719(4) 0.072(6) Uani 1 1 d . . 1
H142 H -0.2584 0.1079 0.6661 0.086 Uiso 1 1 calc R . 1
N11 N -0.1575(12) 0.2299(6) 0.7379(3) 0.057(4) Uani 1 1 d . . 1
O6 O -0.0668(10) 0.5691(5) 0.4400(2) 0.057(3) Uani 1 1 d . . 1
C74 C -0.2119(16) 0.3644(9) 0.7478(4) 0.080(6) Uani 1 1 d . . 1
H104 H -0.2358 0.3282 0.7574 0.096 Uiso 1 1 calc R . 1
C21 C -0.072(2) 0.3987(6) 0.4262(4) 0.114(11) Uani 1 1 d D . 1
H102 H -0.0936 0.3985 0.4069 0.136 Uiso 1 1 calc R . 1
C22 C -0.057(2) 0.3423(10) 0.4405(5) 0.101(7) Uani 1 1 d U . 1
H153 H -0.0691 0.3045 0.4305 0.121 Uiso 1 1 calc R . 1
C71 C -0.0755(13) 0.2250(7) 0.6947(4) 0.046(4) Uani 1 1 d . . 1
H201 H -0.0616 0.2350 0.6758 0.055 Uiso 1 1 calc R . 1
C70 C -0.0780(15) 0.1874(7) 0.7364(4) 0.051(4) Uani 1 1 d . . 1
H202 H -0.0570 0.1617 0.7519 0.062 Uiso 1 1 calc R . 1
O7 O 0.5377(10) 0.1987(5) 0.5106(2) 0.065(3) Uani 1 1 d . . 1
C32 C 0.4628(15) 0.1819(7) 0.4908(4) 0.051(4) Uani 1 1 d . . 1
O8 O 0.4917(9) 0.1382(4) 0.4725(2) 0.049(3) Uani 1 1 d . . 1
N12 N -0.0243(11) 0.1817(5) 0.7100(3) 0.049(4) Uani 1 1 d . . 1
OW1 O 0.0027(17) 0.7063(9) 0.4391(4) 0.142(6) Uiso 1 1 d . C 1
OW6 O 0.765(2) 0.4091(10) 0.5494(5) 0.189(9) Uiso 1 1 d . D 1
OW2 O 0.144(5) 0.359(2) 0.5432(12) 0.45(3) Uiso 1 1 d . E 1
OW5 O 0.544(4) 0.3999(17) 0.5548(8) 0.319(19) Uiso 1 1 d . F 1
OW4 O -0.219(3) 0.2681(12) 0.5448(5) 0.207(10) Uiso 1 1 d . . 1
OW3 O 0.669(3) 0.3030(12) 0.5463(6) 0.209(10) Uiso 1 1 d . . 1


_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 O5 1.959(9) . ?
Zn2 O2 1.970(10) 1_655 ?
Zn2 N4 2.003(12) . ?
Zn2 N3 2.026(12) 4_565 ?
Zn1 O10 1.903(10) . ?
Zn1 O12 1.951(10) 2_446 ?
Zn1 N12 2.027(14) 1_455 ?
Zn1 N1 2.060(13) . ?
Zn03 O8 1.924(10) 1_455 ?
Zn03 O4 1.928(9) 1_545 ?
Zn03 N9 1.977(12) . ?
Zn03 N2 2.011(11) . ?
O2 C1 1.252(15) . ?
O2 Zn2 1.970(10) 1_455 ?
O3 C15 1.213(16) . ?
N9 C34 1.28(2) . ?
N9 C33 1.320(15) . ?
N6 C17 1.312(18) . ?
N6 N5 1.345(16) . ?
O9 C62 1.216(16) . ?
O12 C78 1.34(2) . ?
O12 Zn1 1.951(10) 2_456 ?
C25 N7 1.441(17) . ?
C25 C24 1.484(18) . ?
C25 C26 1.51(2) . ?
C25 H330 0.9800 . ?
C46 C44 1.34(2) . ?
C46 C45 1.3902(11) . ?
C46 O13 1.413(19) . ?
N5 C16 1.321(17) . ?
N5 C8 1.469(16) . ?
C72 C73 1.38(2) . ?
C72 C74 1.40(2) . ?
C72 C69 1.59(2) . ?
C14 C15 1.4004(11) . ?
C14 C13 1.41(2) . ?
C14 C12 1.47(2) . ?
C38 C36 1.34(2) . ?
C38 C39 1.367(19) . ?
C38 H016 0.9300 . ?
C1 O1 1.242(15) . ?
C1 C2 1.45(2) . ?
O11 C78 1.21(2) . ?
C31 C29 1.314(18) . ?
C31 C32 1.42(2) . ?
C31 C30 1.51(2) . ?
C40 O14 1.404(17) . ?
C40 C39 1.417(19) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C13 C11 1.391(18) . ?
C13 H022 0.9300 . ?
O10 C62 1.243(17) . ?
C60 C58 1.32(2) . ?
C60 N1 1.327(18) . ?
C60 H024 0.9300 . ?
C2 C3 1.36(2) . ?
C2 C4 1.383(19) . ?
C62 C63 1.43(2) . ?
O14 C41 1.415(16) . ?
C33 N7 1.362(19) . ?
C33 H028 0.9300 . ?
C10 C12 1.340(19) . ?
C10 C9 1.37(2) . ?
C10 H029 0.9300 . ?
C23 C24 1.270(19) . ?
C23 C20 1.34(2) . ?
C23 H030 0.9300 . ?
C6 C7 1.32(2) . ?
C6 C3 1.40(2) . ?
C6 H031 0.9300 . ?
N4 C16 1.346(15) . ?
N4 C17 1.366(19) . ?
C4 C5 1.42(2) . ?
C4 H034 0.9300 . ?
N1 C61 1.345(17) . ?
C54 C55 1.35(2) . ?
C54 C53 1.37(2) . ?
C54 H036 0.9300 . ?
N8 N7 1.377(18) . ?
N8 C34 1.38(2) . ?
O5 C18 1.296(18) . ?
C49 C48 1.31(2) . ?
C49 C51 1.51(2) . ?
C49 H041 0.9300 . ?
C24 C22 1.37(2) . ?
O13 C47 1.35(2) . ?
O4 C15 1.304(17) . ?
O4 Zn03 1.928(9) 1_565 ?
C26 C28 1.377(19) . ?
C26 C27 1.42(2) . ?
C7 C5 1.34(2) . ?
C7 C8 1.47(2) . ?
C9 C11 1.367(19) . ?
C9 C8 1.576(18) . ?
C64 C63 1.35(2) . ?
C64 C66 1.47(3) . ?
C64 H051 0.9300 . ?
C5 H052 0.9300 . ?
C11 H053 0.9300 . ?
C12 H055 0.9300 . ?
O15 C56 1.423(19) . ?
O15 C55 1.428(18) . ?
C29 C27 1.40(2) . ?
C29 H058 0.9300 . ?
C51 N3 1.252(19) . ?
C51 H060 0.9300 . ?
N10 N11 1.306(18) . ?
N10 C71 1.37(2) . ?
N10 C69 1.431(19) . ?
N2 C35 1.318(16) . ?
N2 C36 1.439(17) . ?
C58 C57 1.35(2) . ?
C58 H064 0.9300 . ?
C8 H065 0.9800 . ?
C3 H066 0.9300 . ?
C17 H067 0.9300 . ?
C63 C65 1.46(2) . ?
C57 C59 1.37(2) . ?
C57 C56 1.58(2) . ?
C16 H071 0.9300 . ?
C65 C68 1.33(2) . ?
C65 H072 0.9300 . ?
C36 H073 0.9300 . ?
C28 C30 1.35(2) . ?
C28 H074 0.9300 . ?
C77 C75 1.31(3) . ?
C77 C76 1.48(3) . ?
C77 C78 1.52(2) . ?
C20 C19 1.35(2) . ?
C20 H077 0.9300 . ?
N3 C52 1.38(2) . ?
N3 Zn2 2.026(12) 4_566 ?
C35 C37 1.329(18) . ?
C35 H079 0.9300 . ?
C66 C67 1.32(2) . ?
C66 H081 0.9300 . ?
C53 C55 1.35(2) 3_356 ?
C53 H083 0.9300 . ?
C19 C21 1.3899(8) . ?
C19 C18 1.49(2) . ?
C34 H087 0.9300 . ?
C69 C67 1.59(3) . ?
C69 H088 0.9800 . ?
C73 C76 1.28(2) . ?
C73 H089 0.9300 . ?
C48 C50 1.22(2) . ?
C48 C47 1.61(2) . ?
C41 C43 1.36(2) . ?
C41 C42 1.37(2) . ?
C76 H093 0.9300 . ?
C75 C74 1.53(2) . ?
C75 H096 0.9300 . ?
C27 H097 0.9300 . ?
C30 H098 0.9300 . ?
C39 C37 1.436(19) . ?
C44 C42 1.37(2) . ?
C44 H101 0.9300 . ?
C18 O6 1.199(19) . ?
C59 C61 1.33(2) . ?
C59 H103 0.9300 . ?
C61 H107 0.9300 . ?
C45 C43 1.40(2) . ?
C45 H109 0.9300 . ?
C37 H111 0.9300 . ?
C68 C67 1.33(2) . ?
C68 H113 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C55 C53 1.35(2) 3_356 ?
C43 H124 0.9300 . ?
C52 C50 1.27(2) . ?
C52 H127 0.9300 . ?
C50 H128 0.9300 . ?
C42 H142 0.9300 . ?
N11 C70 1.277(19) . ?
C74 H104 0.9300 . ?
C21 C22 1.37(2) . ?
C21 H102 0.9300 . ?
C22 H153 0.9300 . ?
C71 N12 1.286(16) . ?
C71 H201 0.9300 . ?
C70 N12 1.40(2) . ?
C70 H202 0.9300 . ?
O7 C32 1.284(16) . ?
C32 O8 1.308(19) . ?
O8 Zn03 1.924(10) 1_655 ?
N12 Zn1 2.027(14) 1_655 ?
OW4 OW3 1.48(3) 1_455 ?
OW3 OW4 1.48(3) 1_655 ?

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 Zn2 O2 105.5(4) . 1_655 ?
O5 Zn2 N4 110.5(5) . . ?
O2 Zn2 N4 122.0(4) 1_655 . ?
O5 Zn2 N3 100.3(5) . 4_565 ?
O2 Zn2 N3 106.6(5) 1_655 4_565 ?
N4 Zn2 N3 109.6(5) . 4_565 ?
O10 Zn1 O12 103.9(4) . 2_446 ?
O10 Zn1 N12 115.8(4) . 1_455 ?
O12 Zn1 N12 120.7(6) 2_446 1_455 ?
O10 Zn1 N1 105.9(5) . . ?
O12 Zn1 N1 102.9(5) 2_446 . ?
N12 Zn1 N1 106.0(5) 1_455 . ?
O8 Zn03 O4 108.4(4) 1_455 1_545 ?
O8 Zn03 N9 112.7(4) 1_455 . ?
O4 Zn03 N9 115.4(5) 1_545 . ?
O8 Zn03 N2 114.2(5) 1_455 . ?
O4 Zn03 N2 96.6(5) 1_545 . ?
N9 Zn03 N2 108.7(5) . . ?
C1 O2 Zn2 110.9(9) . 1_455 ?
C34 N9 C33 104.5(13) . . ?
C34 N9 Zn03 127.1(11) . . ?
C33 N9 Zn03 128.3(11) . . ?
C17 N6 N5 99.6(13) . . ?
C78 O12 Zn1 105.6(10) . 2_456 ?
N7 C25 C24 114.5(11) . . ?
N7 C25 C26 107.9(11) . . ?
C24 C25 C26 113.5(14) . . ?
N7 C25 H330 106.8 . . ?
C24 C25 H330 106.8 . . ?
C26 C25 H330 106.8 . . ?
C44 C46 C45 122.0(18) . . ?
C44 C46 O13 123.6(14) . . ?
C45 C46 O13 113.5(16) . . ?
C16 N5 N6 113.8(11) . . ?
C16 N5 C8 125.8(12) . . ?
N6 N5 C8 119.9(12) . . ?
C73 C72 C74 129.4(15) . . ?
C73 C72 C69 117.9(15) . . ?
C74 C72 C69 112.5(15) . . ?
C15 C14 C13 123.3(15) . . ?
C15 C14 C12 122.9(14) . . ?
C13 C14 C12 113.8(11) . . ?
C36 C38 C39 122.1(13) . . ?
C36 C38 H016 118.9 . . ?
C39 C38 H016 118.9 . . ?
O1 C1 O2 120.9(13) . . ?
O1 C1 C2 119.9(12) . . ?
O2 C1 C2 119.1(12) . . ?
C29 C31 C32 120.3(17) . . ?
C29 C31 C30 118.5(14) . . ?
C32 C31 C30 121.0(13) . . ?
O14 C40 C39 109.8(11) . . ?
O14 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
O14 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C11 C13 C14 124.1(14) . . ?
C11 C13 H022 117.9 . . ?
C14 C13 H022 117.9 . . ?
C62 O10 Zn1 120.3(9) . . ?
C58 C60 N1 124.5(14) . . ?
C58 C60 H024 117.8 . . ?
N1 C60 H024 117.8 . . ?
C3 C2 C4 117.5(14) . . ?
C3 C2 C1 120.4(13) . . ?
C4 C2 C1 121.9(13) . . ?
O9 C62 O10 123.4(14) . . ?
O9 C62 C63 117.8(15) . . ?
O10 C62 C63 118.7(15) . . ?
C40 O14 C41 117.7(10) . . ?
N9 C33 N7 110.8(13) . . ?
N9 C33 H028 124.6 . . ?
N7 C33 H028 124.6 . . ?
C12 C10 C9 121.2(15) . . ?
C12 C10 H029 119.4 . . ?
C9 C10 H029 119.4 . . ?
C24 C23 C20 122.7(15) . . ?
C24 C23 H030 118.7 . . ?
C20 C23 H030 118.7 . . ?
C7 C6 C3 124.1(16) . . ?
C7 C6 H031 118.0 . . ?
C3 C6 H031 118.0 . . ?
C16 N4 C17 101.5(12) . . ?
C16 N4 Zn2 126.2(10) . . ?
C17 N4 Zn2 132.2(10) . . ?
C2 C4 C5 119.6(13) . . ?
C2 C4 H034 120.2 . . ?
C5 C4 H034 120.2 . . ?
C60 N1 C61 116.2(14) . . ?
C60 N1 Zn1 121.5(10) . . ?
C61 N1 Zn1 122.3(11) . . ?
C55 C54 C53 119.0(15) . . ?
C55 C54 H036 120.5 . . ?
C53 C54 H036 120.5 . . ?
N7 N8 C34 100.7(16) . . ?
C18 O5 Zn2 113.6(9) . . ?
C48 C49 C51 115.8(17) . . ?
C48 C49 H041 122.1 . . ?
C51 C49 H041 122.1 . . ?
C23 C24 C22 116.9(15) . . ?
C23 C24 C25 121.0(13) . . ?
C22 C24 C25 122.0(14) . . ?
C33 N7 N8 107.9(12) . . ?
C33 N7 C25 128.2(13) . . ?
N8 N7 C25 123.9(14) . . ?
C47 O13 C46 116.2(13) . . ?
C15 O4 Zn03 119.7(8) . 1_565 ?
C28 C26 C27 115.4(15) . . ?
C28 C26 C25 119.1(16) . . ?
C27 C26 C25 125.5(13) . . ?
C6 C7 C5 116.9(15) . . ?
C6 C7 C8 121.1(15) . . ?
C5 C7 C8 121.8(12) . . ?
C10 C9 C11 122.3(13) . . ?
C10 C9 C8 119.0(13) . . ?
C11 C9 C8 118.6(12) . . ?
C63 C64 C66 119.8(17) . . ?
C63 C64 H051 120.1 . . ?
C66 C64 H051 120.1 . . ?
C7 C5 C4 122.0(13) . . ?
C7 C5 H052 119.0 . . ?
C4 C5 H052 119.0 . . ?
C9 C11 C13 117.2(13) . . ?
C9 C11 H053 121.4 . . ?
C13 C11 H053 121.4 . . ?
C10 C12 C14 121.3(13) . . ?
C10 C12 H055 119.4 . . ?
C14 C12 H055 119.4 . . ?
O3 C15 O4 120.7(10) . . ?
O3 C15 C14 121.8(15) . . ?
O4 C15 C14 117.5(14) . . ?
C56 O15 C55 115.9(15) . . ?
C31 C29 C27 119.9(17) . . ?
C31 C29 H058 120.1 . . ?
C27 C29 H058 120.1 . . ?
N3 C51 C49 117.7(16) . . ?
N3 C51 H060 121.1 . . ?
C49 C51 H060 121.1 . . ?
N11 N10 C71 115.0(12) . . ?
N11 N10 C69 122.3(15) . . ?
C71 N10 C69 122.6(16) . . ?
C35 N2 C36 116.6(12) . . ?
C35 N2 Zn03 121.8(9) . . ?
C36 N2 Zn03 121.7(10) . . ?
C60 C58 C57 116.9(16) . . ?
C60 C58 H064 121.5 . . ?
C57 C58 H064 121.5 . . ?
N5 C8 C7 111.8(11) . . ?
N5 C8 C9 111.5(9) . . ?
C7 C8 C9 113.7(12) . . ?
N5 C8 H065 106.5 . . ?
C7 C8 H065 106.5 . . ?
C9 C8 H065 106.5 . . ?
C2 C3 C6 119.6(14) . . ?
C2 C3 H066 120.2 . . ?
C6 C3 H066 120.2 . . ?
N6 C17 N4 116.9(13) . . ?
N6 C17 H067 121.5 . . ?
N4 C17 H067 121.5 . . ?
C64 C63 C62 119.9(16) . . ?
C64 C63 C65 113.3(16) . . ?
C62 C63 C65 124.8(15) . . ?
C58 C57 C59 122.1(17) . . ?
C58 C57 C56 118.1(17) . . ?
C59 C57 C56 119.7(14) . . ?
N5 C16 N4 108.0(13) . . ?
N5 C16 H071 126.0 . . ?
N4 C16 H071 126.0 . . ?
C68 C65 C63 124.4(17) . . ?
C68 C65 H072 117.8 . . ?
C63 C65 H072 117.8 . . ?
C38 C36 N2 120.9(13) . . ?
C38 C36 H073 119.5 . . ?
N2 C36 H073 119.5 . . ?
C30 C28 C26 123.6(18) . . ?
C30 C28 H074 118.2 . . ?
C26 C28 H074 118.2 . . ?
C75 C77 C76 120.0(17) . . ?
C75 C77 C78 122(2) . . ?
C76 C77 C78 118(2) . . ?
C23 C20 C19 125.0(15) . . ?
C23 C20 H077 117.5 . . ?
C19 C20 H077 117.5 . . ?
C51 N3 C52 117.8(15) . . ?
C51 N3 Zn2 122.4(12) . 4_566 ?
C52 N3 Zn2 119.6(11) . 4_566 ?
N2 C35 C37 123.4(12) . . ?
N2 C35 H079 118.3 . . ?
C37 C35 H079 118.3 . . ?
C67 C66 C64 120.9(18) . . ?
C67 C66 H081 119.6 . . ?
C64 C66 H081 119.6 . . ?
C55 C53 C54 116.8(16) 3_356 . ?
C55 C53 H083 121.6 3_356 . ?
C54 C53 H083 121.6 . . ?
C20 C19 C21 112.4(14) . . ?
C20 C19 C18 121.9(13) . . ?
C21 C19 C18 125.3(14) . . ?
N9 C34 N8 116.1(16) . . ?
N9 C34 H087 122.0 . . ?
N8 C34 H087 122.0 . . ?
N10 C69 C67 108.6(14) . . ?
N10 C69 C72 111.7(11) . . ?
C67 C69 C72 114.7(15) . . ?
N10 C69 H088 107.2 . . ?
C67 C69 H088 107.2 . . ?
C72 C69 H088 107.2 . . ?
C76 C73 C72 115.3(18) . . ?
C76 C73 H089 122.3 . . ?
C72 C73 H089 122.3 . . ?
C50 C48 C49 123.3(16) . . ?
C50 C48 C47 119.7(15) . . ?
C49 C48 C47 116.9(15) . . ?
C43 C41 C42 119.1(15) . . ?
C43 C41 O14 123.3(15) . . ?
C42 C41 O14 117.2(13) . . ?
C73 C76 C77 124(2) . . ?
C73 C76 H093 118.1 . . ?
C77 C76 H093 118.1 . . ?
C77 C75 C74 120(2) . . ?
C77 C75 H096 120.0 . . ?
C74 C75 H096 120.0 . . ?
C29 C27 C26 123.8(14) . . ?
C29 C27 H097 118.1 . . ?
C26 C27 H097 118.1 . . ?
C28 C30 C31 118.5(15) . . ?
C28 C30 H098 120.7 . . ?
C31 C30 H098 120.7 . . ?
C38 C39 C40 122.8(13) . . ?
C38 C39 C37 115.3(13) . . ?
C40 C39 C37 121.6(13) . . ?
O11 C78 O12 124.2(16) . . ?
O11 C78 C77 124(2) . . ?
O12 C78 C77 111.7(19) . . ?
C46 C44 C42 117.1(16) . . ?
C46 C44 H101 121.5 . . ?
C42 C44 H101 121.5 . . ?
O6 C18 O5 125.1(14) . . ?
O6 C18 C19 124.7(14) . . ?
O5 C18 C19 110.0(15) . . ?
C61 C59 C57 115.9(15) . . ?
C61 C59 H103 122.0 . . ?
C57 C59 H103 122.0 . . ?
C59 C61 N1 124.2(17) . . ?
C59 C61 H107 117.9 . . ?
N1 C61 H107 117.9 . . ?
C46 C45 C43 117.4(18) . . ?
C46 C45 H109 121.3 . . ?
C43 C45 H109 121.3 . . ?
C35 C37 C39 121.4(12) . . ?
C35 C37 H111 119.3 . . ?
C39 C37 H111 119.3 . . ?
C65 C68 C67 119.3(18) . . ?
C65 C68 H113 120.3 . . ?
C67 C68 H113 120.3 . . ?
O13 C47 C48 108.6(14) . . ?
O13 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
O13 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
O15 C56 C57 107.8(14) . . ?
O15 C56 H56A 110.1 . . ?
C57 C56 H56A 110.1 . . ?
O15 C56 H56B 110.1 . . ?
C57 C56 H56B 110.1 . . ?
H56A C56 H56B 108.5 . . ?
C66 C67 C68 121(2) . . ?
C66 C67 C69 118.4(18) . . ?
C68 C67 C69 120.4(15) . . ?
C53 C55 C54 124.2(15) 3_356 . ?
C53 C55 O15 111.9(18) 3_356 . ?
C54 C55 O15 123.9(16) . . ?
C41 C43 C45 119.3(18) . . ?
C41 C43 H124 120.3 . . ?
C45 C43 H124 120.3 . . ?
C50 C52 N3 123(2) . . ?
C50 C52 H127 118.4 . . ?
N3 C52 H127 118.4 . . ?
C48 C50 C52 121.0(19) . . ?
C48 C50 H128 119.5 . . ?
C52 C50 H128 119.5 . . ?
C41 C42 C44 122.4(14) . . ?
C41 C42 H142 118.8 . . ?
C44 C42 H142 118.8 . . ?
C70 N11 N10 99.9(15) . . ?
C72 C74 C75 111.0(19) . . ?
C72 C74 H104 124.5 . . ?
C75 C74 H104 124.5 . . ?
C22 C21 C19 121.1(17) . . ?
C22 C21 H102 119.4 . . ?
C19 C21 H102 119.4 . . ?
C24 C22 C21 121.7(18) . . ?
C24 C22 H153 119.2 . . ?
C21 C22 H153 119.2 . . ?
N12 C71 N10 105.9(15) . . ?
N12 C71 H201 127.1 . . ?
N10 C71 H201 127.1 . . ?
N11 C70 N12 116.1(15) . . ?
N11 C70 H202 121.9 . . ?
N12 C70 H202 121.9 . . ?
O7 C32 O8 119.3(15) . . ?
O7 C32 C31 122.0(15) . . ?
O8 C32 C31 118.6(14) . . ?
C32 O8 Zn03 116.1(9) . 1_655 ?
C71 N12 C70 103.1(14) . . ?
C71 N12 Zn1 126.2(13) . 1_655 ?
C70 N12 Zn1 130.6(11) . 1_655 ?

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
O8 Zn03 N9 C34 -102.7(15) 1_455 . . . ?
O4 Zn03 N9 C34 22.5(15) 1_545 . . . ?
N2 Zn03 N9 C34 129.7(14) . . . . ?
O8 Zn03 N9 C33 80.0(11) 1_455 . . . ?
O4 Zn03 N9 C33 -154.8(10) 1_545 . . . ?
N2 Zn03 N9 C33 -47.6(12) . . . . ?
C17 N6 N5 C16 2.9(14) . . . . ?
C17 N6 N5 C8 175.9(11) . . . . ?
Zn2 O2 C1 O1 -8.9(18) 1_455 . . . ?
Zn2 O2 C1 C2 175.0(11) 1_455 . . . ?
C15 C14 C13 C11 -179.0(14) . . . . ?
C12 C14 C13 C11 0(2) . . . . ?
O12 Zn1 O10 C62 179.6(12) 2_446 . . . ?
N12 Zn1 O10 C62 -45.6(13) 1_455 . . . ?
N1 Zn1 O10 C62 71.5(12) . . . . ?
O1 C1 C2 C3 -147.2(16) . . . . ?
O2 C1 C2 C3 29(2) . . . . ?
O1 C1 C2 C4 28(2) . . . . ?
O2 C1 C2 C4 -156.3(14) . . . . ?
Zn1 O10 C62 O9 3(2) . . . . ?
Zn1 O10 C62 C63 -180.0(11) . . . . ?
C39 C40 O14 C41 177.8(15) . . . . ?
C34 N9 C33 N7 -0.2(16) . . . . ?
Zn03 N9 C33 N7 177.6(8) . . . . ?
O5 Zn2 N4 C16 -142.2(9) . . . . ?
O2 Zn2 N4 C16 93.0(10) 1_655 . . . ?
N3 Zn2 N4 C16 -32.6(11) 4_565 . . . ?
O5 Zn2 N4 C17 33.5(13) . . . . ?
O2 Zn2 N4 C17 -91.3(12) 1_655 . . . ?
N3 Zn2 N4 C17 143.1(12) 4_565 . . . ?
C3 C2 C4 C5 -5(2) . . . . ?
C1 C2 C4 C5 179.8(13) . . . . ?
C58 C60 N1 C61 2(2) . . . . ?
C58 C60 N1 Zn1 179.3(12) . . . . ?
O10 Zn1 N1 C60 -59.6(12) . . . . ?
O12 Zn1 N1 C60 -168.4(11) 2_446 . . . ?
N12 Zn1 N1 C60 64.0(12) 1_455 . . . ?
O10 Zn1 N1 C61 117.9(12) . . . . ?
O12 Zn1 N1 C61 9.1(13) 2_446 . . . ?
N12 Zn1 N1 C61 -118.6(12) 1_455 . . . ?
O2 Zn2 O5 C18 68.2(11) 1_655 . . . ?
N4 Zn2 O5 C18 -65.5(11) . . . . ?
N3 Zn2 O5 C18 178.9(11) 4_565 . . . ?
C20 C23 C24 C22 0(4) . . . . ?
C20 C23 C24 C25 -178(2) . . . . ?
N7 C25 C24 C23 147.0(19) . . . . ?
C26 C25 C24 C23 -89(2) . . . . ?
N7 C25 C24 C22 -31(2) . . . . ?
C26 C25 C24 C22 93.1(19) . . . . ?
N9 C33 N7 N8 0.3(16) . . . . ?
N9 C33 N7 C25 -179.0(11) . . . . ?
C34 N8 N7 C33 -0.2(17) . . . . ?
C34 N8 N7 C25 179.1(13) . . . . ?
C24 C25 N7 C33 -110.1(16) . . . . ?
C26 C25 N7 C33 122.5(15) . . . . ?
C24 C25 N7 N8 70.7(19) . . . . ?
C26 C25 N7 N8 -56.7(17) . . . . ?
C44 C46 O13 C47 -2(3) . . . . ?
C45 C46 O13 C47 167(2) . . . . ?
N7 C25 C26 C28 -116.7(15) . . . . ?
C24 C25 C26 C28 115.4(16) . . . . ?
N7 C25 C26 C27 64.0(19) . . . . ?
C24 C25 C26 C27 -64.0(19) . . . . ?
C3 C6 C7 C5 0(3) . . . . ?
C3 C6 C7 C8 -175.7(15) . . . . ?
C12 C10 C9 C11 0(2) . . . . ?
C12 C10 C9 C8 -179.4(13) . . . . ?
C6 C7 C5 C4 -2(2) . . . . ?
C8 C7 C5 C4 172.9(13) . . . . ?
C2 C4 C5 C7 5(2) . . . . ?
C10 C9 C11 C13 -1(2) . . . . ?
C8 C9 C11 C13 177.8(12) . . . . ?
C14 C13 C11 C9 1(2) . . . . ?
C9 C10 C12 C14 2(2) . . . . ?
C15 C14 C12 C10 177.3(15) . . . . ?
C13 C14 C12 C10 -1(2) . . . . ?
Zn03 O4 C15 O3 11(2) 1_565 . . . ?
Zn03 O4 C15 C14 -169.6(10) 1_565 . . . ?
C13 C14 C15 O3 -172.4(15) . . . . ?
C12 C14 C15 O3 9(2) . . . . ?
C13 C14 C15 O4 9(2) . . . . ?
C12 C14 C15 O4 -170.1(13) . . . . ?
C32 C31 C29 C27 179.5(17) . . . . ?
C30 C31 C29 C27 5(3) . . . . ?
C48 C49 C51 N3 -2(3) . . . . ?
O8 Zn03 N2 C35 98.6(13) 1_455 . . . ?
O4 Zn03 N2 C35 -15.0(13) 1_545 . . . ?
N9 Zn03 N2 C35 -134.7(12) . . . . ?
O8 Zn03 N2 C36 -81.9(12) 1_455 . . . ?
O4 Zn03 N2 C36 164.6(12) 1_545 . . . ?
N9 Zn03 N2 C36 44.9(13) . . . . ?
N1 C60 C58 C57 -4(2) . . . . ?
C16 N5 C8 C7 109.5(15) . . . . ?
N6 N5 C8 C7 -62.7(15) . . . . ?
C16 N5 C8 C9 -122.1(14) . . . . ?
N6 N5 C8 C9 65.7(16) . . . . ?
C6 C7 C8 N5 -27.8(19) . . . . ?
C5 C7 C8 N5 157.2(13) . . . . ?
C6 C7 C8 C9 -155.1(14) . . . . ?
C5 C7 C8 C9 29.9(18) . . . . ?
C10 C9 C8 N5 113.7(15) . . . . ?
C11 C9 C8 N5 -65.4(17) . . . . ?
C10 C9 C8 C7 -118.9(15) . . . . ?
C11 C9 C8 C7 62.1(16) . . . . ?
C4 C2 C3 C6 3(2) . . . . ?
C1 C2 C3 C6 177.7(15) . . . . ?
C7 C6 C3 C2 0(3) . . . . ?
N5 N6 C17 N4 -1.6(15) . . . . ?
C16 N4 C17 N6 -0.2(15) . . . . ?
Zn2 N4 C17 N6 -176.7(9) . . . . ?
C66 C64 C63 C62 170.8(19) . . . . ?
C66 C64 C63 C65 6(3) . . . . ?
O9 C62 C63 C64 -158.5(18) . . . . ?
O10 C62 C63 C64 25(3) . . . . ?
O9 C62 C63 C65 4(3) . . . . ?
O10 C62 C63 C65 -172.5(16) . . . . ?
C60 C58 C57 C59 5(3) . . . . ?
C60 C58 C57 C56 -177.2(15) . . . . ?
N6 N5 C16 N4 -3.2(15) . . . . ?
C8 N5 C16 N4 -175.8(11) . . . . ?
C17 N4 C16 N5 1.9(13) . . . . ?
Zn2 N4 C16 N5 178.7(8) . . . . ?
C64 C63 C65 C68 -13(3) . . . . ?
C62 C63 C65 C68 -177(2) . . . . ?
C39 C38 C36 N2 -6(3) . . . . ?
C35 N2 C36 C38 3(2) . . . . ?
Zn03 N2 C36 C38 -176.5(14) . . . . ?
C27 C26 C28 C30 -2(3) . . . . ?
C25 C26 C28 C30 178.1(17) . . . . ?
C24 C23 C20 C19 -3(4) . . . . ?
C49 C51 N3 C52 4(3) . . . . ?
C49 C51 N3 Zn2 179.5(12) . . . 4_566 ?
C36 N2 C35 C37 -1(2) . . . . ?
Zn03 N2 C35 C37 178.8(13) . . . . ?
C63 C64 C66 C67 0(3) . . . . ?
C55 C54 C53 C55 3(3) . . . 3_356 ?
C23 C20 C19 C21 5(3) . . . . ?
C23 C20 C19 C18 178(2) . . . . ?
C33 N9 C34 N8 0(2) . . . . ?
Zn03 N9 C34 N8 -177.8(11) . . . . ?
N7 N8 C34 N9 0(2) . . . . ?
N11 N10 C69 C67 -59.1(18) . . . . ?
C71 N10 C69 C67 118.9(16) . . . . ?
N11 N10 C69 C72 68.4(19) . . . . ?
C71 N10 C69 C72 -113.6(16) . . . . ?
C73 C72 C69 N10 123.8(18) . . . . ?
C74 C72 C69 N10 -61(2) . . . . ?
C73 C72 C69 C67 -112.1(19) . . . . ?
C74 C72 C69 C67 63.2(18) . . . . ?
C74 C72 C73 C76 9(3) . . . . ?
C69 C72 C73 C76 -176.9(18) . . . . ?
C51 C49 C48 C50 6(3) . . . . ?
C51 C49 C48 C47 -177.6(17) . . . . ?
C40 O14 C41 C43 11(3) . . . . ?
C40 O14 C41 C42 -176.0(17) . . . . ?
C72 C73 C76 C77 -8(3) . . . . ?
C75 C77 C76 C73 7(4) . . . . ?
C78 C77 C76 C73 -175(2) . . . . ?
C76 C77 C75 C74 -4(3) . . . . ?
C78 C77 C75 C74 177.8(16) . . . . ?
C31 C29 C27 C26 -6(3) . . . . ?
C28 C26 C27 C29 5(3) . . . . ?
C25 C26 C27 C29 -176.1(17) . . . . ?
C26 C28 C30 C31 2(3) . . . . ?
C29 C31 C30 C28 -3(3) . . . . ?
C32 C31 C30 C28 -177.5(16) . . . . ?
C36 C38 C39 C40 178.8(18) . . . . ?
C36 C38 C39 C37 6(3) . . . . ?
O14 C40 C39 C38 23(3) . . . . ?
O14 C40 C39 C37 -164.7(16) . . . . ?
Zn1 O12 C78 O11 14(2) 2_456 . . . ?
Zn1 O12 C78 C77 -171.5(12) 2_456 . . . ?
C75 C77 C78 O11 -179(2) . . . . ?
C76 C77 C78 O11 3(3) . . . . ?
C75 C77 C78 O12 7(3) . . . . ?
C76 C77 C78 O12 -171.3(17) . . . . ?
C45 C46 C44 C42 9(3) . . . . ?
O13 C46 C44 C42 177.3(18) . . . . ?
Zn2 O5 C18 O6 12(2) . . . . ?
Zn2 O5 C18 C19 -164.2(10) . . . . ?
C20 C19 C18 O6 3(3) . . . . ?
C21 C19 C18 O6 175(2) . . . . ?
C20 C19 C18 O5 178.7(17) . . . . ?
C21 C19 C18 O5 -9(3) . . . . ?
C58 C57 C59 C61 -4(3) . . . . ?
C56 C57 C59 C61 178.1(15) . . . . ?
C57 C59 C61 N1 2(3) . . . . ?
C60 N1 C61 C59 -1(2) . . . . ?
Zn1 N1 C61 C59 -178.2(13) . . . . ?
C44 C46 C45 C43 -18(3) . . . . ?
O13 C46 C45 C43 172.2(19) . . . . ?
N2 C35 C37 C39 1(3) . . . . ?
C38 C39 C37 C35 -3(3) . . . . ?
C40 C39 C37 C35 -176.5(18) . . . . ?
C63 C65 C68 C67 14(4) . . . . ?
C46 O13 C47 C48 -175.5(16) . . . . ?
C50 C48 C47 O13 169(2) . . . . ?
C49 C48 C47 O13 -7(3) . . . . ?
C55 O15 C56 C57 -176.5(13) . . . . ?
C58 C57 C56 O15 -168.0(15) . . . . ?
C59 C57 C56 O15 10(2) . . . . ?
C64 C66 C67 C68 0(4) . . . . ?
C64 C66 C67 C69 -172.9(18) . . . . ?
C65 C68 C67 C66 -7(4) . . . . ?
C65 C68 C67 C69 166(2) . . . . ?
N10 C69 C67 C66 -22(2) . . . . ?
C72 C69 C67 C66 -147.9(18) . . . . ?
N10 C69 C67 C68 164.6(18) . . . . ?
C72 C69 C67 C68 39(2) . . . . ?
C53 C54 C55 C53 -3(3) . . . 3_356 ?
C53 C54 C55 O15 -179.7(13) . . . . ?
C56 O15 C55 C53 -177.1(15) . . . 3_356 ?
C56 O15 C55 C54 0(2) . . . . ?
C42 C41 C43 C45 2(3) . . . . ?
O14 C41 C43 C45 174.0(19) . . . . ?
C46 C45 C43 C41 12(3) . . . . ?
C51 N3 C52 C50 -9(3) . . . . ?
Zn2 N3 C52 C50 174.8(18) 4_566 . . . ?
C49 C48 C50 C52 -12(4) . . . . ?
C47 C48 C50 C52 172(2) . . . . ?
N3 C52 C50 C48 13(4) . . . . ?
C43 C41 C42 C44 -12(3) . . . . ?
O14 C41 C42 C44 175.4(16) . . . . ?
C46 C44 C42 C41 7(3) . . . . ?
C71 N10 N11 C70 0.9(16) . . . . ?
C69 N10 N11 C70 179.1(12) . . . . ?
C73 C72 C74 C75 -6(3) . . . . ?
C69 C72 C74 C75 179.3(13) . . . . ?
C77 C75 C74 C72 3(3) . . . . ?
C20 C19 C21 C22 -3(3) . . . . ?
C18 C19 C21 C22 -176(2) . . . . ?
C23 C24 C22 C21 1(3) . . . . ?
C25 C24 C22 C21 180(2) . . . . ?
C19 C21 C22 C24 1(4) . . . . ?
N11 N10 C71 N12 -0.5(16) . . . . ?
C69 N10 C71 N12 -178.7(12) . . . . ?
N10 N11 C70 N12 -1.0(16) . . . . ?
C29 C31 C32 O7 153.1(16) . . . . ?
C30 C31 C32 O7 -33(2) . . . . ?
C29 C31 C32 O8 -28(2) . . . . ?
C30 C31 C32 O8 145.7(15) . . . . ?
O7 C32 O8 Zn03 4.5(18) . . . 1_655 ?
C31 C32 O8 Zn03 -174.1(10) . . . 1_655 ?
N10 C71 N12 C70 -0.1(14) . . . . ?
N10 C71 N12 Zn1 -176.7(8) . . . 1_655 ?
N11 C70 N12 C71 0.7(16) . . . . ?
N11 C70 N12 Zn1 177.1(10) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.820
_diffrn_reflns_theta_full        22.99
_diffrn_measured_fraction_theta_full 0.820
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.182
####################################################################### 
# 
# 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_171
_database_code_depnum_ccdc_archive 'CCDC 1947250'
loop_
_audit_author_name
_audit_author_address
'lun zhao'
;Changchun Normal University
China
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H15 N5 O4 Zn'
_chemical_formula_weight         490.77

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   P2(1)/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                   10.8124(9)
_cell_length_b                   19.8774(17)
_cell_length_c                   10.1244(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.662(2)
_cell_angle_gamma                90.00
_cell_volume                     2161.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4256
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13285
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4256
_reflns_number_gt                2883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.2000P)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         4256
_refine_ls_number_parameters     298
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.3415
_refine_ls_wR_factor_gt          0.3175
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_restrained_S_all      1.362
_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 0.30937(8) 0.37339(5) 0.52596(8) 0.0414(4) Uani 1 1 d U . 1
N5 N 0.1611(6) 0.4205(3) 0.8694(6) 0.0414(15) Uani 1 1 d . A 1
N1 N 0.4049(7) 0.7374(4) -0.0007(7) 0.0512(17) Uani 1 1 d U B 1
N4 N 0.2648(6) 0.3828(3) 0.7119(6) 0.0434(15) Uani 1 1 d . A 1
C21 C 0.0792(7) 0.4613(4) 0.9379(7) 0.0397(16) Uani 1 1 d . . 1
N3 N 0.5549(6) 0.8025(4) -0.0343(7) 0.0553(19) Uani 1 1 d . . 1
C23 C 0.0256(9) 0.5136(4) 1.1365(8) 0.052(2) Uani 1 1 d . . 1
H23 H 0.0409 0.5216 1.2274 0.062 Uiso 1 1 calc R . 1
O4 O 0.3722(9) 0.4527(4) 0.4354(10) 0.100(3) Uani 1 1 d U B 1
C9 C 0.3135(14) 0.6518(9) 0.1524(15) 0.106(4) Uani 1 1 d U B 1
C14 C 0.3171(16) 0.5588(8) 0.3316(13) 0.100(4) Uani 1 1 d DU B 1
C20 C 0.1858(8) 0.4278(4) 0.7472(8) 0.0482(19) Uani 1 1 d . A 1
H20 H 0.1511 0.4614 0.6907 0.058 Uiso 1 1 calc R A 1
C19 C 0.2299(10) 0.3655(5) 0.9246(9) 0.062(3) Uani 1 1 d . A 1
H19 H 0.2327 0.3485 1.0105 0.075 Uiso 1 1 calc R A 1
C18 C 0.2932(9) 0.3421(5) 0.8210(8) 0.057(2) Uani 1 1 d . A 1
H18 H 0.3460 0.3051 0.8252 0.068 Uiso 1 1 calc R A 1
C22 C 0.1086(8) 0.4751(5) 1.0694(8) 0.053(2) Uani 1 1 d . C 1
H22 H 0.1827 0.4594 1.1146 0.064 Uiso 1 1 calc R C 1
C17 C 0.5448(10) 0.7418(6) -0.1026(12) 0.080(4) Uani 1 1 d . B 1
H17 H 0.6050 0.7297 -0.1568 0.097 Uiso 1 1 calc R B 1
N2 N 0.4547(11) 0.7033(5) -0.0913(12) 0.094(3) Uani 1 1 d . B 1
C16 C 0.4609(9) 0.8008(7) 0.0332(12) 0.081(3) Uani 1 1 d U B 1
H16 H 0.4357 0.8333 0.0906 0.097 Uiso 1 1 calc R B 1
C11 C 0.400(2) 0.6003(12) 0.120(2) 0.171(8) Uani 1 1 d U B 1
H11 H 0.4461 0.5989 0.0478 0.205 Uiso 1 1 calc R B 1
C8 C 0.2860(12) 0.7179(7) 0.0574(11) 0.090(4) Uani 1 1 d . B 1
C12 C 0.3965(16) 0.5379(11) 0.255(2) 0.145(6) Uani 1 1 d U B 1
H12 H 0.4434 0.4986 0.2653 0.174 Uiso 1 1 calc R B 1
C13 C 0.245(2) 0.6122(10) 0.3318(19) 0.149(8) Uani 1 1 d U B 1
H13 H 0.1949 0.6175 0.3997 0.179 Uiso 1 1 calc R B 1
C15 C 0.3122(17) 0.5007(8) 0.4329(16) 0.118(4) Uani 1 1 d DU B 1
O3 O 0.240(2) 0.5088(10) 0.5199(18) 0.248(10) Uani 1 1 d . B 1
C10 C 0.243(2) 0.6521(11) 0.2512(16) 0.147(8) Uani 1 1 d U B 1
H10 H 0.1868 0.6875 0.2545 0.177 Uiso 1 1 calc R B 1
C7 C 0.1704(12) 0.7064(6) -0.0547(11) 0.078(3) Uani 1 1 d U B 1
C6 C 0.1832(11) 0.6551(7) -0.1485(13) 0.099(4) Uani 1 1 d DU B 1
H6 H 0.2568 0.6308 -0.1476 0.119 Uiso 1 1 calc R B 1
C3 C -0.0109(18) 0.7215(9) -0.1290(15) 0.130(7) Uani 1 1 d U B 1
H3 H -0.0857 0.7413 -0.1131 0.156 Uiso 1 1 calc R B 1
C5 C 0.0773(15) 0.7409(9) -0.049(2) 0.137(7) Uani 1 1 d U B 1
H5 H 0.0734 0.7774 0.0076 0.165 Uiso 1 1 calc R B 1
O1 O -0.2499(8) 0.6794(5) -0.2575(9) 0.096(3) Uani 1 1 d . B 1
C1 C -0.1524(10) 0.6703(5) -0.3098(9) 0.062(2) Uani 1 1 d . B 1
C2 C -0.0253(10) 0.6796(6) -0.2311(11) 0.086(4) Uani 1 1 d DU B 1
C4 C 0.0815(10) 0.6422(6) -0.2423(15) 0.118(6) Uani 1 1 d DU B 1
H4 H 0.0849 0.6102 -0.3089 0.142 Uiso 1 1 calc R B 1
O2 O -0.1509(7) 0.6513(5) -0.4263(8) 0.095(3) Uani 1 1 d . . 1


_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 1.948(7) 3_565 ?
Zn1 O4 1.984(9) . ?
Zn1 N4 2.005(6) . ?
Zn1 N3 2.029(7) 2_645 ?
N5 C20 1.304(9) . ?
N5 C19 1.401(11) . ?
N5 C21 1.437(9) . ?
N1 N2 1.306(12) . ?
N1 C16 1.422(14) . ?
N1 C8 1.525(14) . ?
N1 C17 1.930(15) . ?
N4 C20 1.315(10) . ?
N4 C18 1.374(10) . ?
C21 C22 1.360(10) . ?
C21 C23 1.379(11) 3_567 ?
N3 C16 1.290(13) . ?
N3 C17 1.389(15) . ?
N3 Zn1 2.029(7) 2_655 ?
C23 C21 1.379(11) 3_567 ?
C23 C22 1.412(11) . ?
C23 H23 0.9300 . ?
O4 C15 1.152(18) . ?
C9 C10 1.33(3) . ?
C9 C11 1.45(3) . ?
C9 C8 1.635(19) . ?
C14 C12 1.29(2) . ?
C14 C13 1.32(3) . ?
C14 C15 1.5502(11) . ?
C20 H20 0.9300 . ?
C19 C18 1.398(12) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C17 N2 1.254(14) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C11 C12 1.85(3) . ?
C11 H11 0.9300 . ?
C8 C7 1.604(16) . ?
C12 H12 0.9300 . ?
C13 C10 1.13(2) . ?
C13 H13 0.9300 . ?
C15 O3 1.25(2) . ?
C10 H10 0.9300 . ?
C7 C5 1.23(2) . ?
C7 C6 1.411(19) . ?
C7 C3 2.04(2) . ?
C6 C4 1.3904(11) . ?
C6 H6 0.9300 . ?
C3 C5 1.236(19) . ?
C3 C2 1.323(19) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
O1 C1 1.246(12) . ?
C1 O2 1.240(12) . ?
C1 C2 1.518(13) . ?
C2 C4 1.3900(11) . ?
C4 H4 0.9300 . ?
O2 Zn1 1.948(7) 3_565 ?

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 106.8(3) 3_565 . ?
O2 Zn1 N4 102.5(3) 3_565 . ?
O4 Zn1 N4 119.5(3) . . ?
O2 Zn1 N3 115.8(4) 3_565 2_645 ?
O4 Zn1 N3 106.6(4) . 2_645 ?
N4 Zn1 N3 106.1(3) . 2_645 ?
C20 N5 C19 107.9(6) . . ?
C20 N5 C21 127.0(6) . . ?
C19 N5 C21 125.1(6) . . ?
N2 N1 C16 115.5(9) . . ?
N2 N1 C8 125.0(9) . . ?
C16 N1 C8 119.1(9) . . ?
N2 N1 C17 40.1(6) . . ?
C16 N1 C17 75.6(7) . . ?
C8 N1 C17 165.1(8) . . ?
C20 N4 C18 105.8(7) . . ?
C20 N4 Zn1 123.6(5) . . ?
C18 N4 Zn1 130.1(6) . . ?
C22 C21 C23 123.0(7) . 3_567 ?
C22 C21 N5 120.0(7) . . ?
C23 C21 N5 117.0(6) 3_567 . ?
C16 N3 C17 102.7(10) . . ?
C16 N3 Zn1 127.4(8) . 2_655 ?
C17 N3 Zn1 129.7(7) . 2_655 ?
C21 C23 C22 117.4(7) 3_567 . ?
C21 C23 H23 121.3 3_567 . ?
C22 C23 H23 121.3 . . ?
C15 O4 Zn1 116.4(11) . . ?
C10 C9 C11 128.1(19) . . ?
C10 C9 C8 111.0(18) . . ?
C11 C9 C8 120.8(17) . . ?
C12 C14 C13 134.0(18) . . ?
C12 C14 C15 103.6(18) . . ?
C13 C14 C15 122.3(18) . . ?
N5 C20 N4 113.2(7) . . ?
N5 C20 H20 123.4 . . ?
N4 C20 H20 123.4 . . ?
C18 C19 N5 104.1(7) . . ?
C18 C19 H19 128.0 . . ?
N5 C19 H19 128.0 . . ?
N4 C18 C19 109.0(8) . . ?
N4 C18 H18 125.5 . . ?
C19 C18 H18 125.5 . . ?
C21 C22 C23 119.4(8) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N2 C17 N3 120.1(13) . . ?
N2 C17 N1 42.1(7) . . ?
N3 C17 N1 78.1(8) . . ?
N2 C17 H17 120.0 . . ?
N3 C17 H17 120.0 . . ?
N1 C17 H17 161.6 . . ?
C17 N2 N1 97.8(10) . . ?
N3 C16 N1 103.6(11) . . ?
N3 C16 H16 128.2 . . ?
N1 C16 H16 128.2 . . ?
C9 C11 C12 103.7(18) . . ?
C9 C11 H11 128.1 . . ?
C12 C11 H11 128.1 . . ?
N1 C8 C7 112.7(9) . . ?
N1 C8 C9 109.1(11) . . ?
C7 C8 C9 112.0(9) . . ?
C14 C12 C11 107.5(17) . . ?
C14 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C10 C13 C14 122(3) . . ?
C10 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
O4 C15 O3 119.2(14) . . ?
O4 C15 C14 124.6(18) . . ?
O3 C15 C14 116.2(16) . . ?
C13 C10 C9 125(3) . . ?
C13 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C5 C7 C6 125.4(14) . . ?
C5 C7 C8 117.8(14) . . ?
C6 C7 C8 116.8(12) . . ?
C5 C7 C3 34.3(10) . . ?
C6 C7 C3 91.3(9) . . ?
C8 C7 C3 151.3(12) . . ?
C4 C6 C7 117.5(13) . . ?
C4 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C5 C3 C2 136(2) . . ?
C5 C3 C7 33.9(12) . . ?
C2 C3 C7 102.5(14) . . ?
C5 C3 H3 112.0 . . ?
C2 C3 H3 112.0 . . ?
C7 C3 H3 144.8 . . ?
C7 C5 C3 112(2) . . ?
C7 C5 H5 124.1 . . ?
C3 C5 H5 124.1 . . ?
O2 C1 O1 123.6(10) . . ?
O2 C1 C2 115.1(10) . . ?
O1 C1 C2 121.3(10) . . ?
C3 C2 C4 112.1(13) . . ?
C3 C2 C1 120.3(13) . . ?
C4 C2 C1 127.1(10) . . ?
C2 C4 C6 116.4(11) . . ?
C2 C4 H4 121.8 . . ?
C6 C4 H4 121.8 . . ?
C1 O2 Zn1 117.5(8) . 3_565 ?

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
O2 Zn1 N4 C20 -63.1(8) 3_565 . . . ?
O4 Zn1 N4 C20 54.6(8) . . . . ?
N3 Zn1 N4 C20 175.0(7) 2_645 . . . ?
O2 Zn1 N4 C18 107.9(8) 3_565 . . . ?
O4 Zn1 N4 C18 -134.3(8) . . . . ?
N3 Zn1 N4 C18 -13.9(9) 2_645 . . . ?
C20 N5 C21 C22 -143.3(9) . . . . ?
C19 N5 C21 C22 36.1(12) . . . . ?
C20 N5 C21 C23 34.6(12) . . . 3_567 ?
C19 N5 C21 C23 -146.0(9) . . . 3_567 ?
O2 Zn1 O4 C15 62.9(12) 3_565 . . . ?
N4 Zn1 O4 C15 -52.7(12) . . . . ?
N3 Zn1 O4 C15 -172.8(12) 2_645 . . . ?
C19 N5 C20 N4 0.4(11) . . . . ?
C21 N5 C20 N4 179.9(7) . . . . ?
C18 N4 C20 N5 0.5(10) . . . . ?
Zn1 N4 C20 N5 173.4(6) . . . . ?
C20 N5 C19 C18 -1.1(11) . . . . ?
C21 N5 C19 C18 179.4(8) . . . . ?
C20 N4 C18 C19 -1.2(11) . . . . ?
Zn1 N4 C18 C19 -173.5(7) . . . . ?
N5 C19 C18 N4 1.4(11) . . . . ?
C23 C21 C22 C23 4.0(15) 3_567 . . . ?
N5 C21 C22 C23 -178.1(8) . . . . ?
C21 C23 C22 C21 -3.8(14) 3_567 . . . ?
C16 N3 C17 N2 2.8(13) . . . . ?
Zn1 N3 C17 N2 177.5(8) 2_655 . . . ?
C16 N3 C17 N1 -0.8(6) . . . . ?
Zn1 N3 C17 N1 173.9(6) 2_655 . . . ?
C16 N1 C17 N2 -174.7(11) . . . . ?
C8 N1 C17 N2 -4(3) . . . . ?
N2 N1 C17 N3 175.4(12) . . . . ?
C16 N1 C17 N3 0.7(6) . . . . ?
C8 N1 C17 N3 171(3) . . . . ?
N3 C17 N2 N1 -5.2(13) . . . . ?
C16 N1 N2 C17 5.7(12) . . . . ?
C8 N1 N2 C17 178.6(9) . . . . ?
C17 N3 C16 N1 1.0(9) . . . . ?
Zn1 N3 C16 N1 -173.8(5) 2_655 . . . ?
N2 N1 C16 N3 -4.5(11) . . . . ?
C8 N1 C16 N3 -177.9(8) . . . . ?
C17 N1 C16 N3 -0.8(6) . . . . ?
C10 C9 C11 C12 -4(2) . . . . ?
C8 C9 C11 C12 -179.6(10) . . . . ?
N2 N1 C8 C7 -54.2(15) . . . . ?
C16 N1 C8 C7 118.5(11) . . . . ?
C17 N1 C8 C7 -51(3) . . . . ?
N2 N1 C8 C9 70.9(13) . . . . ?
C16 N1 C8 C9 -116.4(11) . . . . ?
C17 N1 C8 C9 74(3) . . . . ?
C10 C9 C8 N1 149.2(11) . . . . ?
C11 C9 C8 N1 -34.4(17) . . . . ?
C10 C9 C8 C7 -85.3(14) . . . . ?
C11 C9 C8 C7 91.1(17) . . . . ?
C13 C14 C12 C11 -1(3) . . . . ?
C15 C14 C12 C11 175.1(12) . . . . ?
C9 C11 C12 C14 2(2) . . . . ?
C12 C14 C13 C10 1(3) . . . . ?
C15 C14 C13 C10 -174.0(17) . . . . ?
Zn1 O4 C15 O3 24(2) . . . . ?
Zn1 O4 C15 C14 -158.5(12) . . . . ?
C12 C14 C15 O4 3(2) . . . . ?
C13 C14 C15 O4 179.0(17) . . . . ?
C12 C14 C15 O3 -180(2) . . . . ?
C13 C14 C15 O3 -4(3) . . . . ?
C14 C13 C10 C9 -3(3) . . . . ?
C11 C9 C10 C13 5(3) . . . . ?
C8 C9 C10 C13 -178.9(17) . . . . ?
N1 C8 C7 C5 -121.7(15) . . . . ?
C9 C8 C7 C5 114.8(18) . . . . ?
N1 C8 C7 C6 60.7(14) . . . . ?
C9 C8 C7 C6 -62.7(15) . . . . ?
N1 C8 C7 C3 -132.4(16) . . . . ?
C9 C8 C7 C3 104(2) . . . . ?
C5 C7 C6 C4 0(2) . . . . ?
C8 C7 C6 C4 176.9(11) . . . . ?
C3 C7 C6 C4 3.2(13) . . . . ?
C6 C7 C3 C5 -175(2) . . . . ?
C8 C7 C3 C5 17(3) . . . . ?
C5 C7 C3 C2 171(2) . . . . ?
C6 C7 C3 C2 -3.4(11) . . . . ?
C8 C7 C3 C2 -171.7(16) . . . . ?
C6 C7 C5 C3 7(3) . . . . ?
C8 C7 C5 C3 -170.8(14) . . . . ?
C2 C3 C5 C7 -12(3) . . . . ?
C5 C3 C2 C4 10(3) . . . . ?
C7 C3 C2 C4 2.5(13) . . . . ?
C5 C3 C2 C1 -178.0(19) . . . . ?
C7 C3 C2 C1 175.0(8) . . . . ?
O2 C1 C2 C3 154.9(12) . . . . ?
O1 C1 C2 C3 -27.4(17) . . . . ?
O2 C1 C2 C4 -33.9(16) . . . . ?
O1 C1 C2 C4 143.9(12) . . . . ?
C3 C2 C4 C6 -0.8(17) . . . . ?
C1 C2 C4 C6 -172.6(11) . . . . ?
C7 C6 C4 C2 -2.5(18) . . . . ?
O1 C1 O2 Zn1 -5.8(15) . . . 3_565 ?
C2 C1 O2 Zn1 171.9(7) . . . 3_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.799
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.192
