# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1409106'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H30 N8 O10 Zn2'
_chemical_formula_weight         985.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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   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                   22.807(4)
_cell_length_b                   25.243(5)
_cell_length_c                   16.204(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 133.809(2)
_cell_angle_gamma                90.00
_cell_volume                     6732(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4019
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.72

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14312
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5913
_reflns_number_gt                4020
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0475P)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         5913
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_restrained_S_all      0.901
_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
C1 C 0.27803(17) 0.01213(14) 0.7532(2) 0.0389(8) Uani 1 1 d . . .
C2 C -0.07713(18) -0.05115(12) 0.5913(2) 0.0312(7) Uani 1 1 d . . .
C3 C -0.07957(18) 0.09462(12) 0.6000(2) 0.0330(8) Uani 1 1 d . . .
C4 C 0.20648(17) -0.01580(14) 0.6704(2) 0.0440(8) Uani 1 1 d . . .
H4 H 0.1998 -0.0365 0.6170 0.053 Uiso 1 1 calc R . .
C5 C 0.14584(17) -0.01220(13) 0.6690(2) 0.0378(8) Uani 1 1 d . . .
H5 H 0.0976 -0.0303 0.6121 0.045 Uiso 1 1 calc R . .
C6 C -0.12710(18) -0.09256(12) 0.4985(2) 0.0365(8) Uani 1 1 d . . .
C7 C -0.12427(18) 0.14116(13) 0.5205(2) 0.0377(8) Uani 1 1 d . . .
C8 C 0.22135(17) 0.04230(14) 0.8252(2) 0.0435(9) Uani 1 1 d . . .
H8 H 0.2268 0.0618 0.8789 0.052 Uiso 1 1 calc R . .
C9 C -0.10175(19) -0.11288(13) 0.4473(2) 0.0429(8) Uani 1 1 d . . .
H9 H -0.0539 -0.1004 0.4702 0.052 Uiso 1 1 calc R . .
C10 C -0.2004(2) -0.11017(15) 0.4600(3) 0.0552(10) Uani 1 1 d . . .
H10 H -0.2191 -0.0960 0.4911 0.066 Uiso 1 1 calc R . .
C11 C -0.1468(2) -0.15147(14) 0.3625(3) 0.0505(9) Uani 1 1 d . . .
H11 H -0.1294 -0.1650 0.3292 0.061 Uiso 1 1 calc R . .
C12 C 0.28499(18) 0.04195(15) 0.8321(2) 0.0478(9) Uani 1 1 d . . .
H12 H 0.3319 0.0613 0.8885 0.057 Uiso 1 1 calc R . .
C13 C -0.2076(2) 0.22683(15) 0.3722(3) 0.0535(10) Uani 1 1 d . . .
C14 C -0.1908(2) 0.16207(16) 0.4935(3) 0.0658(12) Uani 1 1 d . . .
H14 H -0.2091 0.1473 0.5248 0.079 Uiso 1 1 calc R . .
C15 C -0.2181(2) -0.16930(14) 0.3288(3) 0.0541(10) Uani 1 1 d . . .
C16 C 0.3475(2) -0.01149(19) 0.6903(3) 0.0645(12) Uani 1 1 d . . .
C17 C -0.2454(2) -0.14834(16) 0.3763(3) 0.0659(11) Uani 1 1 d . . .
H17 H -0.2941 -0.1601 0.3517 0.079 Uiso 1 1 calc R . .
C18 C -0.1005(2) 0.16334(17) 0.4699(3) 0.0773(14) Uani 1 1 d . . .
H18 H -0.0563 0.1492 0.4848 0.093 Uiso 1 1 calc R . .
C19 C -0.2318(2) 0.20495(17) 0.4202(3) 0.0728(13) Uani 1 1 d . . .
H19 H -0.2766 0.2188 0.4040 0.087 Uiso 1 1 calc R . .
C20 C 0.4280(2) -0.00579(18) 0.7247(3) 0.0614(11) Uani 1 1 d . . .
C21 C 0.5010(2) -0.0051(2) 0.8355(3) 0.0856(16) Uani 1 1 d . . .
H21 H 0.5027 -0.0042 0.8945 0.103 Uiso 1 1 calc R . .
C22 C -0.1410(3) 0.20593(17) 0.3978(4) 0.0868(15) Uani 1 1 d . . .
H22 H -0.1232 0.2208 0.3658 0.104 Uiso 1 1 calc R . .
C23 C 0.4271(2) -0.0057(2) 0.6392(3) 0.0857(16) Uani 1 1 d . . .
H23 H 0.3776 -0.0061 0.5632 0.103 Uiso 1 1 calc R . .
H1M H 0.383(2) 0.0302(14) 0.812(3) 0.057(12) Uiso 1 1 d . . .
N1 N -0.25736(18) 0.27014(13) 0.2930(2) 0.0638(9) Uani 1 1 d . . .
N2 N -0.26978(19) -0.21064(13) 0.2442(2) 0.0662(9) Uani 1 1 d . . .
N3 N 0.15186(12) 0.01582(10) 0.74458(17) 0.0286(5) Uani 1 1 d . . .
N4 N 0.34371(16) 0.01252(14) 0.7621(2) 0.0508(8) Uani 1 1 d . . .
O1 O -0.10279(12) -0.03468(8) 0.63410(16) 0.0410(6) Uani 1 1 d . . .
O2 O -0.01243(12) -0.03697(8) 0.61974(16) 0.0401(5) Uani 1 1 d . . .
O3 O -0.10286(12) 0.07937(9) 0.64722(16) 0.0451(6) Uani 1 1 d . . .
O4 O -0.02281(13) 0.07503(9) 0.61434(16) 0.0448(6) Uani 1 1 d . . .
O5 O 0.29202(15) -0.03547(15) 0.6048(2) 0.1065(13) Uani 1 1 d . . .
Zn1 Zn 0.060108(17) 0.019673(13) 0.73900(2) 0.02233(11) 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
C1 C4 1.389(4) . ?
C1 C12 1.395(4) . ?
C1 N4 1.401(4) . ?
C2 O1 1.249(3) . ?
C2 O2 1.255(3) . ?
C2 C6 1.510(4) . ?
C3 O4 1.249(3) . ?
C3 O3 1.256(3) . ?
C3 C7 1.504(4) . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 N3 1.336(3) . ?
C5 H5 0.9300 . ?
C6 C10 1.392(4) . ?
C6 C9 1.396(4) . ?
C7 C14 1.362(4) . ?
C7 C18 1.377(4) . ?
C8 N3 1.341(3) . ?
C8 C12 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C11 1.392(4) . ?
C9 H9 0.9300 . ?
C10 C17 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C15 1.382(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C19 1.345(5) . ?
C13 C22 1.372(5) . ?
C13 N1 1.454(4) . ?
C14 C19 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.388(5) . ?
C15 N2 1.456(4) . ?
C16 O5 1.208(4) . ?
C16 N4 1.368(4) . ?
C16 C20 1.511(5) . ?
C17 H17 0.9300 . ?
C18 C22 1.371(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.363(4) . ?
C20 C23 1.372(5) . ?
C21 C23 1.388(5) 2_656 ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C21 1.388(5) 2_656 ?
C23 H23 0.9300 . ?
N1 N2 1.225(4) 4_455 ?
N2 N1 1.225(4) 4_445 ?
N3 Zn1 2.033(2) . ?
N4 H1M 0.81(3) . ?
O1 Zn1 2.0705(19) 2_556 ?
O2 Zn1 2.0223(19) . ?
O3 Zn1 2.033(2) 2_556 ?
O4 Zn1 2.079(2) . ?
Zn1 O3 2.033(2) 2_556 ?
Zn1 O1 2.0705(19) 2_556 ?
Zn1 Zn1 2.9996(8) 2_556 ?

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
C4 C1 C12 118.1(3) . . ?
C4 C1 N4 124.1(3) . . ?
C12 C1 N4 117.8(3) . . ?
O1 C2 O2 125.8(3) . . ?
O1 C2 C6 117.6(3) . . ?
O2 C2 C6 116.6(3) . . ?
O4 C3 O3 125.9(3) . . ?
O4 C3 C7 118.0(3) . . ?
O3 C3 C7 116.1(3) . . ?
C5 C4 C1 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C1 C4 H4 120.7 . . ?
N3 C5 C4 123.9(3) . . ?
N3 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C10 C6 C9 118.6(3) . . ?
C10 C6 C2 120.8(3) . . ?
C9 C6 C2 120.6(3) . . ?
C14 C7 C18 117.5(3) . . ?
C14 C7 C3 121.5(3) . . ?
C18 C7 C3 121.0(3) . . ?
N3 C8 C12 123.0(3) . . ?
N3 C8 H8 118.5 . . ?
C12 C8 H8 118.5 . . ?
C11 C9 C6 121.1(3) . . ?
C11 C9 H9 119.5 . . ?
C6 C9 H9 119.5 . . ?
C17 C10 C6 120.7(3) . . ?
C17 C10 H10 119.6 . . ?
C6 C10 H10 119.6 . . ?
C15 C11 C9 118.8(3) . . ?
C15 C11 H11 120.6 . . ?
C9 C11 H11 120.6 . . ?
C8 C12 C1 119.0(3) . . ?
C8 C12 H12 120.5 . . ?
C1 C12 H12 120.5 . . ?
C19 C13 C22 118.6(3) . . ?
C19 C13 N1 115.9(3) . . ?
C22 C13 N1 125.5(3) . . ?
C7 C14 C19 121.3(3) . . ?
C7 C14 H14 119.4 . . ?
C19 C14 H14 119.4 . . ?
C11 C15 C17 120.8(3) . . ?
C11 C15 N2 124.8(3) . . ?
C17 C15 N2 114.4(3) . . ?
O5 C16 N4 124.4(3) . . ?
O5 C16 C20 120.8(3) . . ?
N4 C16 C20 114.8(3) . . ?
C10 C17 C15 119.9(3) . . ?
C10 C17 H17 120.1 . . ?
C15 C17 H17 120.1 . . ?
C22 C18 C7 121.0(4) . . ?
C22 C18 H18 119.5 . . ?
C7 C18 H18 119.5 . . ?
C13 C19 C14 120.9(4) . . ?
C13 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C23 118.7(3) . . ?
C21 C20 C16 123.5(3) . . ?
C23 C20 C16 117.5(3) . . ?
C20 C21 C23 120.4(3) . 2_656 ?
C20 C21 H21 119.8 . . ?
C23 C21 H21 119.8 2_656 . ?
C18 C22 C13 120.7(4) . . ?
C18 C22 H22 119.7 . . ?
C13 C22 H22 119.7 . . ?
C20 C23 C21 120.9(3) . 2_656 ?
C20 C23 H23 119.6 . . ?
C21 C23 H23 119.6 2_656 . ?
N2 N1 C13 112.4(3) 4_455 . ?
N1 N2 C15 113.0(3) 4_445 . ?
C5 N3 C8 117.3(2) . . ?
C5 N3 Zn1 122.34(19) . . ?
C8 N3 Zn1 120.33(19) . . ?
C16 N4 C1 127.0(3) . . ?
C16 N4 H1M 115(2) . . ?
C1 N4 H1M 118(2) . . ?
C2 O1 Zn1 133.91(19) . 2_556 ?
C2 O2 Zn1 121.92(19) . . ?
C3 O3 Zn1 129.8(2) . 2_556 ?
C3 O4 Zn1 125.14(19) . . ?
O2 Zn1 O3 162.24(9) . 2_556 ?
O2 Zn1 N3 98.31(9) . . ?
O3 Zn1 N3 99.35(9) 2_556 . ?
O2 Zn1 O1 89.53(9) . 2_556 ?
O3 Zn1 O1 89.42(9) 2_556 2_556 ?
N3 Zn1 O1 99.34(9) . 2_556 ?
O2 Zn1 O4 87.40(9) . . ?
O3 Zn1 O4 85.73(9) 2_556 . ?
N3 Zn1 O4 106.94(9) . . ?
O1 Zn1 O4 153.72(9) 2_556 . ?
O2 Zn1 Zn1 84.44(6) . 2_556 ?
O3 Zn1 Zn1 78.24(6) 2_556 2_556 ?
N3 Zn1 Zn1 172.71(6) . 2_556 ?
O1 Zn1 Zn1 73.86(6) 2_556 2_556 ?
O4 Zn1 Zn1 79.86(6) . 2_556 ?

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
C12 C1 C4 C5 0.9(5) . . . . ?
N4 C1 C4 C5 -178.7(3) . . . . ?
C1 C4 C5 N3 -1.6(5) . . . . ?
O1 C2 C6 C10 2.1(4) . . . . ?
O2 C2 C6 C10 -179.0(3) . . . . ?
O1 C2 C6 C9 -179.7(3) . . . . ?
O2 C2 C6 C9 -0.8(4) . . . . ?
O4 C3 C7 C14 174.8(3) . . . . ?
O3 C3 C7 C14 -5.9(4) . . . . ?
O4 C3 C7 C18 -3.5(5) . . . . ?
O3 C3 C7 C18 175.8(3) . . . . ?
C10 C6 C9 C11 -2.5(5) . . . . ?
C2 C6 C9 C11 179.3(3) . . . . ?
C9 C6 C10 C17 2.5(5) . . . . ?
C2 C6 C10 C17 -179.2(3) . . . . ?
C6 C9 C11 C15 0.5(5) . . . . ?
N3 C8 C12 C1 -1.1(5) . . . . ?
C4 C1 C12 C8 0.3(5) . . . . ?
N4 C1 C12 C8 180.0(3) . . . . ?
C18 C7 C14 C19 -1.7(6) . . . . ?
C3 C7 C14 C19 180.0(3) . . . . ?
C9 C11 C15 C17 1.5(5) . . . . ?
C9 C11 C15 N2 -177.8(3) . . . . ?
C6 C10 C17 C15 -0.6(6) . . . . ?
C11 C15 C17 C10 -1.5(6) . . . . ?
N2 C15 C17 C10 177.9(3) . . . . ?
C14 C7 C18 C22 2.0(6) . . . . ?
C3 C7 C18 C22 -179.7(4) . . . . ?
C22 C13 C19 C14 -0.3(6) . . . . ?
N1 C13 C19 C14 177.4(4) . . . . ?
C7 C14 C19 C13 0.9(6) . . . . ?
O5 C16 C20 C21 -145.3(5) . . . . ?
N4 C16 C20 C21 35.1(7) . . . . ?
O5 C16 C20 C23 29.1(7) . . . . ?
N4 C16 C20 C23 -150.5(4) . . . . ?
C23 C20 C21 C23 -1.7(7) . . . 2_656 ?
C16 C20 C21 C23 172.7(5) . . . 2_656 ?
C7 C18 C22 C13 -1.5(7) . . . . ?
C19 C13 C22 C18 0.6(7) . . . . ?
N1 C13 C22 C18 -176.9(4) . . . . ?
C21 C20 C23 C21 0.2(7) . . . 2_656 ?
C16 C20 C23 C21 -174.6(5) . . . 2_656 ?
C19 C13 N1 N2 177.6(4) . . . 4_455 ?
C22 C13 N1 N2 -4.9(6) . . . 4_455 ?
C11 C15 N2 N1 2.1(5) . . . 4_445 ?
C17 C15 N2 N1 -177.3(4) . . . 4_445 ?
C4 C5 N3 C8 0.8(5) . . . . ?
C4 C5 N3 Zn1 -179.8(2) . . . . ?
C12 C8 N3 C5 0.5(5) . . . . ?
C12 C8 N3 Zn1 -178.8(3) . . . . ?
O5 C16 N4 C1 2.7(7) . . . . ?
C20 C16 N4 C1 -177.8(3) . . . . ?
C4 C1 N4 C16 3.4(6) . . . . ?
C12 C1 N4 C16 -176.2(4) . . . . ?
O2 C2 O1 Zn1 0.6(5) . . . 2_556 ?
C6 C2 O1 Zn1 179.38(18) . . . 2_556 ?
O1 C2 O2 Zn1 -3.1(4) . . . . ?
C6 C2 O2 Zn1 178.07(18) . . . . ?
O4 C3 O3 Zn1 0.2(4) . . . 2_556 ?
C7 C3 O3 Zn1 -179.06(18) . . . 2_556 ?
O3 C3 O4 Zn1 -10.2(4) . . . . ?
C7 C3 O4 Zn1 169.03(19) . . . . ?
C2 O2 Zn1 O3 -9.9(4) . . . 2_556 ?
C2 O2 Zn1 N3 176.1(2) . . . . ?
C2 O2 Zn1 O1 76.7(2) . . . 2_556 ?
C2 O2 Zn1 O4 -77.2(2) . . . . ?
C2 O2 Zn1 Zn1 2.9(2) . . . 2_556 ?
C5 N3 Zn1 O2 9.6(2) . . . . ?
C8 N3 Zn1 O2 -171.1(2) . . . . ?
C5 N3 Zn1 O3 -168.5(2) . . . 2_556 ?
C8 N3 Zn1 O3 10.8(2) . . . 2_556 ?
C5 N3 Zn1 O1 100.5(2) . . . 2_556 ?
C8 N3 Zn1 O1 -80.2(2) . . . 2_556 ?
C5 N3 Zn1 O4 -80.2(2) . . . . ?
C8 N3 Zn1 O4 99.1(2) . . . . ?
C5 N3 Zn1 Zn1 121.4(5) . . . 2_556 ?
C8 N3 Zn1 Zn1 -59.3(7) . . . 2_556 ?
C3 O4 Zn1 O2 95.0(2) . . . . ?
C3 O4 Zn1 O3 -68.6(2) . . . 2_556 ?
C3 O4 Zn1 N3 -167.1(2) . . . . ?
C3 O4 Zn1 O1 11.4(4) . . . 2_556 ?
C3 O4 Zn1 Zn1 10.2(2) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.059


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 0.250 0.083 1587 409 ' '
2 0.041 0.750 -0.098 1587 409 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_zn_01_0m
_database_code_depnum_ccdc_archive 'CCDC 1409107'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-12-02 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 H14 N4 O5 Zn'
_chemical_formula_weight         491.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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/c

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

_cell_length_a                   17.202(5)
_cell_length_b                   17.211(5)
_cell_length_c                   18.875(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.062(4)
_cell_angle_gamma                90.00
_cell_volume                     5103(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3402
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.71

_exptl_crystal_description       Block
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14869
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8823
_reflns_number_gt                4631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0817P)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         8823
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_restrained_S_all      0.832
_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
C1 C 0.0000 0.5503(4) 0.2500 0.0508(15) Uani 1 2 d S . .
C2 C 0.15547(19) 0.3990(2) 0.2629(2) 0.0437(9) Uani 1 1 d . . .
C3 C 0.0000 0.6378(4) 0.2500 0.0649(18) Uani 1 2 d S . .
C4 C 0.0000 0.2494(4) 0.2500 0.0554(16) Uani 1 2 d S . .
C5 C 0.1551(2) 0.3922(2) 0.50135(18) 0.0481(9) Uani 1 1 d . . .
C6 C 0.2440(2) 0.3974(2) 0.2659(2) 0.0530(10) Uani 1 1 d . . .
C7 C 0.0555(3) 0.6776(3) 0.3142(3) 0.0873(15) Uani 1 1 d . . .
H7 H 0.0928 0.6498 0.3567 0.105 Uiso 1 1 calc R . .
C8 C 0.3141(2) 0.3889(3) 0.3356(2) 0.0824(16) Uani 1 1 d . . .
H8 H 0.3063 0.3828 0.3812 0.099 Uiso 1 1 calc R . .
C9 C 0.0146(3) 0.4024(3) 0.4832(2) 0.0762(14) Uani 1 1 d . . .
H9 H -0.0426 0.4042 0.4494 0.091 Uiso 1 1 calc R . .
C10 C 0.1794(3) 0.3923(3) 0.5817(2) 0.0704(13) Uani 1 1 d . . .
C11 C 0.2578(2) 0.4060(3) 0.1988(2) 0.0719(14) Uani 1 1 d . . .
H11 H 0.2116 0.4137 0.1517 0.086 Uiso 1 1 calc R . .
C12 C 0.3390(2) 0.4032(3) 0.2006(2) 0.0826(15) Uani 1 1 d . . .
H12 H 0.3469 0.4068 0.1548 0.099 Uiso 1 1 calc R . .
C13 C 0.4083(2) 0.3949(3) 0.2710(2) 0.0759(14) Uani 1 1 d . . .
C14 C 0.0000 0.1630(4) 0.2500 0.0733(19) Uani 1 2 d S . .
C15 C 0.3947(2) 0.3894(3) 0.3381(3) 0.0996(19) Uani 1 1 d . . .
H15 H 0.4411 0.3859 0.3857 0.120 Uiso 1 1 calc R . .
C16 C 0.1192(3) 0.3997(3) 0.6122(2) 0.0945(17) Uani 1 1 d . . .
H16 H 0.1349 0.4010 0.6656 0.113 Uiso 1 1 calc R . .
C17 C 0.0356(3) 0.4050(3) 0.5613(3) 0.113(2) Uani 1 1 d . . .
H17 H -0.0067 0.4104 0.5797 0.136 Uiso 1 1 calc R . .
C18 C 0.0000 0.7941(5) 0.2500 0.140(4) Uani 1 2 d S . .
C19 C 0.3331(3) 0.3875(4) 0.6188(3) 0.118(2) Uani 1 1 d . . .
C20 C 0.0000 -0.0045(6) 0.2500 0.148(5) Uani 1 2 d S . .
C21 C 0.0280(4) 0.1208(3) 0.3182(4) 0.118(2) Uani 1 1 d . . .
H21 H 0.0471 0.1455 0.3661 0.141 Uiso 1 1 calc R . .
C22 C 0.0569(5) 0.7559(4) 0.3167(4) 0.128(2) Uani 1 1 d . . .
H22 H 0.0935 0.7831 0.3601 0.153 Uiso 1 1 calc R . .
C23 C 0.0268(5) 0.0391(4) 0.3129(5) 0.152(3) Uani 1 1 d . . .
H23 H 0.0476 0.0125 0.3599 0.182 Uiso 1 1 calc R . .
C24 C 0.4202(3) 0.3861(4) 0.6896(3) 0.119(2) Uani 1 1 d . . .
C25 C 0.4291(4) 0.3910(6) 0.7617(4) 0.219(5) Uani 1 1 d . . .
H25 H 0.3810 0.3929 0.7724 0.263 Uiso 1 1 calc R . .
C26 C 0.4889(4) 0.3936(6) 0.6762(4) 0.237(6) Uani 1 1 d . . .
H26 H 0.4840 0.4007 0.6257 0.284 Uiso 1 1 calc R . .
N1 N 0.49593(19) 0.3935(2) 0.28094(19) 0.0825(12) Uani 1 1 d . . .
N2 N 0.0185(5) -0.0992(3) 0.2790(2) 0.142(2) Uani 1 1 d . . .
N3 N 0.07210(17) 0.39748(17) 0.45354(16) 0.0472(7) Uani 1 1 d . . .
N4 N 0.2654(2) 0.3881(3) 0.6352(2) 0.0968(14) Uani 1 1 d . . .
H4 H 0.2747 0.3857 0.6835 0.116 Uiso 1 1 calc R . .
O1 O 0.03629(16) 0.51605(16) 0.31471(14) 0.0542(7) Uani 1 1 d . . .
O2 O 0.01799(18) 0.28207(16) 0.31389(16) 0.0668(8) Uani 1 1 d . . .
O3 O 0.14776(14) 0.39035(15) 0.32615(14) 0.0573(7) Uani 1 1 d . . .
O4 O 0.09597(14) 0.40777(15) 0.19786(14) 0.0546(7) Uani 1 1 d . . .
O5 O 0.3323(2) 0.3905(3) 0.5530(2) 0.172(2) Uani 1 1 d . . .
Zn1 Zn 0.03464(2) 0.39804(2) 0.33590(2) 0.03616(15) 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
C1 O1 1.268(3) . ?
C1 O1 1.268(3) 2 ?
C1 C3 1.506(8) . ?
C2 O4 1.246(4) . ?
C2 O3 1.263(4) . ?
C2 C6 1.502(4) . ?
C3 C7 1.380(5) . ?
C3 C7 1.380(5) 2 ?
C4 O2 1.250(3) . ?
C4 O2 1.250(3) 2 ?
C4 C14 1.486(8) . ?
C5 N3 1.346(4) . ?
C5 C10 1.399(5) . ?
C6 C8 1.383(5) . ?
C6 C11 1.387(5) . ?
C7 C22 1.348(7) . ?
C7 H7 0.9300 . ?
C8 C15 1.368(5) . ?
C8 H8 0.9300 . ?
C9 N3 1.322(4) . ?
C9 C17 1.369(5) . ?
C9 H9 0.9300 . ?
C10 C16 1.381(6) . ?
C10 N4 1.414(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C15 1.381(5) . ?
C13 N1 1.441(4) . ?
C14 C21 1.382(6) 2 ?
C14 C21 1.382(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C22 1.403(6) 2 ?
C18 C22 1.403(6) . ?
C18 N2 1.906(9) 1_565 ?
C18 N2 1.906(9) 2_565 ?
C19 O5 1.238(6) . ?
C19 N4 1.320(6) . ?
C19 C24 1.549(6) . ?
C20 C23 1.318(7) . ?
C20 C23 1.318(7) 2 ?
C20 N2 1.709(10) 2 ?
C20 N2 1.709(10) . ?
C21 C23 1.409(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.309(8) . ?
C24 C26 1.312(8) . ?
C25 C26 1.419(8) 2_656 ?
C25 H25 0.9300 . ?
C26 C25 1.419(8) 2_656 ?
C26 H26 0.9300 . ?
N1 N1 1.232(6) 2_655 ?
N2 N2 1.019(9) 2 ?
N2 C18 1.906(9) 1_545 ?
N3 Zn1 2.044(3) . ?
N4 H4 0.8600 . ?
O1 Zn1 2.072(3) . ?
O2 Zn1 2.035(3) . ?
O3 Zn1 2.032(2) . ?
O4 Zn1 2.077(2) 2 ?
Zn1 O4 2.077(2) 2 ?
Zn1 Zn1 2.9638(12) 2 ?

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 C1 O1 124.5(6) . 2 ?
O1 C1 C3 117.7(3) . . ?
O1 C1 C3 117.7(3) 2 . ?
O4 C2 O3 125.8(3) . . ?
O4 C2 C6 116.9(3) . . ?
O3 C2 C6 117.3(3) . . ?
C7 C3 C7 120.5(7) . 2 ?
C7 C3 C1 119.7(4) . . ?
C7 C3 C1 119.7(4) 2 . ?
O2 C4 O2 126.5(6) . 2 ?
O2 C4 C14 116.8(3) . . ?
O2 C4 C14 116.8(3) 2 . ?
N3 C5 C10 119.5(3) . . ?
C8 C6 C11 118.2(3) . . ?
C8 C6 C2 121.0(3) . . ?
C11 C6 C2 120.8(3) . . ?
C22 C7 C3 121.5(6) . . ?
C22 C7 H7 119.3 . . ?
C3 C7 H7 119.3 . . ?
C15 C8 C6 120.7(4) . . ?
C15 C8 H8 119.7 . . ?
C6 C8 H8 119.7 . . ?
N3 C9 C17 123.0(4) . . ?
N3 C9 H9 118.5 . . ?
C17 C9 H9 118.5 . . ?
C16 C10 C5 120.6(4) . . ?
C16 C10 N4 116.8(4) . . ?
C5 C10 N4 122.5(4) . . ?
C12 C11 C6 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C15 C13 C12 119.0(3) . . ?
C15 C13 N1 116.1(3) . . ?
C12 C13 N1 124.9(4) . . ?
C21 C14 C21 116.5(7) 2 . ?
C21 C14 C4 121.7(4) 2 . ?
C21 C14 C4 121.7(4) . . ?
C8 C15 C13 121.2(4) . . ?
C8 C15 H15 119.4 . . ?
C13 C15 H15 119.4 . . ?
C17 C16 C10 117.7(4) . . ?
C17 C16 H16 121.1 . . ?
C10 C16 H16 121.1 . . ?
C16 C17 C9 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C9 C17 H17 120.2 . . ?
C22 C18 C22 124.2(9) 2 . ?
C22 C18 N2 133.0(5) 2 1_565 ?
C22 C18 N2 102.7(4) . 1_565 ?
C22 C18 N2 102.7(4) 2 2_565 ?
C22 C18 N2 133.0(5) . 2_565 ?
N2 C18 N2 31.0(3) 1_565 2_565 ?
O5 C19 N4 125.8(5) . . ?
O5 C19 C24 118.5(5) . . ?
N4 C19 C24 115.7(5) . . ?
C23 C20 C23 110.7(11) . 2 ?
C23 C20 N2 141.5(6) . 2 ?
C23 C20 N2 107.6(5) 2 2 ?
C23 C20 N2 107.6(5) . . ?
C23 C20 N2 141.5(6) 2 . ?
N2 C20 N2 34.7(4) 2 . ?
C14 C21 C23 118.0(6) . . ?
C14 C21 H21 121.0 . . ?
C23 C21 H21 121.0 . . ?
C7 C22 C18 116.1(7) . . ?
C7 C22 H22 121.9 . . ?
C18 C22 H22 121.9 . . ?
C20 C23 C21 128.4(8) . . ?
C20 C23 H23 115.8 . . ?
C21 C23 H23 115.8 . . ?
C25 C24 C26 117.5(5) . . ?
C25 C24 C19 123.8(6) . . ?
C26 C24 C19 117.6(6) . . ?
C24 C25 C26 121.1(7) . 2_656 ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 2_656 . ?
C24 C26 C25 120.5(7) . 2_656 ?
C24 C26 H26 119.8 . . ?
C25 C26 H26 119.8 2_656 . ?
N1 N1 C13 113.2(4) 2_655 . ?
N2 N2 C20 72.66(18) 2 . ?
N2 N2 C18 74.50(15) 2 1_545 ?
C20 N2 C18 147.2(3) . 1_545 ?
C9 N3 C5 119.5(3) . . ?
C9 N3 Zn1 120.0(2) . . ?
C5 N3 Zn1 120.5(2) . . ?
C19 N4 C10 126.8(4) . . ?
C19 N4 H4 116.6 . . ?
C10 N4 H4 116.6 . . ?
C1 O1 Zn1 127.0(3) . . ?
C4 O2 Zn1 126.7(3) . . ?
C2 O3 Zn1 123.5(2) . . ?
C2 O4 Zn1 130.1(2) . 2 ?
O3 Zn1 O2 88.73(11) . . ?
O3 Zn1 N3 102.04(10) . . ?
O2 Zn1 N3 99.96(11) . . ?
O3 Zn1 O1 87.56(10) . . ?
O2 Zn1 O1 159.01(10) . . ?
N3 Zn1 O1 101.02(11) . . ?
O3 Zn1 O4 158.96(9) . 2 ?
O2 Zn1 O4 88.39(11) . 2 ?
N3 Zn1 O4 98.98(10) . 2 ?
O1 Zn1 O4 87.71(10) . 2 ?
O3 Zn1 Zn1 82.74(7) . 2 ?
O2 Zn1 Zn1 79.42(8) . 2 ?
N3 Zn1 Zn1 175.18(8) . 2 ?
O1 Zn1 Zn1 79.62(7) . 2 ?
O4 Zn1 Zn1 76.25(7) 2 2 ?

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 C1 C3 C7 16.2(3) . . . . ?
O1 C1 C3 C7 -163.8(3) 2 . . . ?
O1 C1 C3 C7 -163.8(3) . . . 2 ?
O1 C1 C3 C7 16.2(3) 2 . . 2 ?
O4 C2 C6 C8 179.2(4) . . . . ?
O3 C2 C6 C8 -1.7(6) . . . . ?
O4 C2 C6 C11 0.4(6) . . . . ?
O3 C2 C6 C11 179.5(4) . . . . ?
C7 C3 C7 C22 0.6(4) 2 . . . ?
C1 C3 C7 C22 -179.4(4) . . . . ?
C11 C6 C8 C15 0.4(7) . . . . ?
C2 C6 C8 C15 -178.4(4) . . . . ?
N3 C5 C10 C16 -1.6(7) . . . . ?
N3 C5 C10 N4 -179.0(4) . . . . ?
C8 C6 C11 C12 2.4(7) . . . . ?
C2 C6 C11 C12 -178.8(4) . . . . ?
C6 C11 C12 C13 -2.7(7) . . . . ?
C11 C12 C13 C15 0.2(8) . . . . ?
C11 C12 C13 N1 -178.1(4) . . . . ?
O2 C4 C14 C21 172.7(3) . . . 2 ?
O2 C4 C14 C21 -7.3(3) 2 . . 2 ?
O2 C4 C14 C21 -7.3(3) . . . . ?
O2 C4 C14 C21 172.7(3) 2 . . . ?
C6 C8 C15 C13 -2.9(8) . . . . ?
C12 C13 C15 C8 2.6(8) . . . . ?
N1 C13 C15 C8 -179.0(5) . . . . ?
C5 C10 C16 C17 1.5(8) . . . . ?
N4 C10 C16 C17 179.0(5) . . . . ?
C10 C16 C17 C9 0.4(9) . . . . ?
N3 C9 C17 C16 -2.3(9) . . . . ?
C21 C14 C21 C23 0.8(4) 2 . . . ?
C4 C14 C21 C23 -179.2(4) . . . . ?
C3 C7 C22 C18 -1.1(8) . . . . ?
C22 C18 C22 C7 0.5(4) 2 . . . ?
N2 C18 C22 C7 177.4(5) 1_565 . . . ?
N2 C18 C22 C7 -175.4(4) 2_565 . . . ?
C23 C20 C23 C21 0.9(5) 2 . . . ?
N2 C20 C23 C21 -173.4(6) 2 . . . ?
N2 C20 C23 C21 177.2(6) . . . . ?
C14 C21 C23 C20 -1.8(10) . . . . ?
O5 C19 C24 C25 172.6(8) . . . . ?
N4 C19 C24 C25 -5.1(11) . . . . ?
O5 C19 C24 C26 4.7(11) . . . . ?
N4 C19 C24 C26 -173.1(7) . . . . ?
C26 C24 C25 C26 -8.6(12) . . . 2_656 ?
C19 C24 C25 C26 -176.5(8) . . . 2_656 ?
C25 C24 C26 C25 12.7(12) . . . 2_656 ?
C19 C24 C26 C25 -178.6(8) . . . 2_656 ?
C15 C13 N1 N1 175.6(4) . . . 2_655 ?
C12 C13 N1 N1 -6.2(6) . . . 2_655 ?
C23 C20 N2 N2 169.7(8) . . . 2 ?
C23 C20 N2 N2 -15.9(13) 2 . . 2 ?
C23 C20 N2 C18 169.7(8) . . . 1_545 ?
C23 C20 N2 C18 -15.9(13) 2 . . 1_545 ?
N2 C20 N2 C18 0.000(1) 2 . . 1_545 ?
C17 C9 N3 C5 2.2(7) . . . . ?
C17 C9 N3 Zn1 -177.7(4) . . . . ?
C10 C5 N3 C9 -0.2(6) . . . . ?
C10 C5 N3 Zn1 179.7(3) . . . . ?
O5 C19 N4 C10 0.0(11) . . . . ?
C24 C19 N4 C10 177.5(5) . . . . ?
C16 C10 N4 C19 -173.9(6) . . . . ?
C5 C10 N4 C19 3.6(8) . . . . ?
O1 C1 O1 Zn1 -8.03(11) 2 . . . ?
C3 C1 O1 Zn1 171.97(11) . . . . ?
O2 C4 O2 Zn1 -6.24(13) 2 . . . ?
C14 C4 O2 Zn1 173.76(13) . . . . ?
O4 C2 O3 Zn1 -5.4(6) . . . . ?
C6 C2 O3 Zn1 175.7(2) . . . . ?
O3 C2 O4 Zn1 -8.7(6) . . . 2 ?
C6 C2 O4 Zn1 170.3(2) . . . 2 ?
C2 O3 Zn1 O2 89.7(3) . . . . ?
C2 O3 Zn1 N3 -170.4(3) . . . . ?
C2 O3 Zn1 O1 -69.7(3) . . . . ?
C2 O3 Zn1 O4 7.5(5) . . . 2 ?
C2 O3 Zn1 Zn1 10.2(3) . . . 2 ?
C4 O2 Zn1 O3 -73.0(2) . . . . ?
C4 O2 Zn1 N3 -175.0(2) . . . . ?
C4 O2 Zn1 O1 6.8(5) . . . . ?
C4 O2 Zn1 O4 86.1(2) . . . 2 ?
C4 O2 Zn1 Zn1 9.8(2) . . . 2 ?
C9 N3 Zn1 O3 179.5(3) . . . . ?
C5 N3 Zn1 O3 -0.5(3) . . . . ?
C9 N3 Zn1 O2 -89.7(3) . . . . ?
C5 N3 Zn1 O2 90.4(3) . . . . ?
C9 N3 Zn1 O1 89.6(3) . . . . ?
C5 N3 Zn1 O1 -90.3(3) . . . . ?
C9 N3 Zn1 O4 0.2(3) . . . 2 ?
C5 N3 Zn1 O4 -179.7(3) . . . 2 ?
C9 N3 Zn1 Zn1 -7.6(12) . . . 2 ?
C5 N3 Zn1 Zn1 172.5(8) . . . 2 ?
C1 O1 Zn1 O3 95.9(2) . . . . ?
C1 O1 Zn1 O2 15.9(4) . . . . ?
C1 O1 Zn1 N3 -162.29(19) . . . . ?
C1 O1 Zn1 O4 -63.6(2) . . . 2 ?
C1 O1 Zn1 Zn1 12.85(17) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.068

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.000 -0.005 3390 825 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_d
_audit_block_doi                 10.5517/cc1jgf3j
_database_code_depnum_ccdc_archive 'CCDC 1414037'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Zn4(AzDC)4(L)2(DMF)1.5(H2O)0.5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H68 N16 O20 Zn4'
_chemical_formula_weight         2123.22

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   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                   23.2393(18)
_cell_length_b                   25.042(2)
_cell_length_c                   53.544(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.148(4)
_cell_angle_gamma                90.00
_cell_volume                     31078(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.14

_exptl_crystal_description       lump
_exptl_crystal_colour            'deep red '
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8672
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90677
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             26858
_reflns_number_gt                13740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.4200P)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         26858
_refine_ls_number_parameters     1238
_refine_ls_number_restraints     1318
_refine_ls_R_factor_all          0.2433
_refine_ls_R_factor_gt           0.1859
_refine_ls_wR_factor_ref         0.5556
_refine_ls_wR_factor_gt          0.5286
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.439
_refine_ls_shift/su_mean         0.015

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
C1 C 0.6443(5) 0.4900(5) 0.9180(2) 0.035(3) Uani 1 1 d U . .
H1 H 0.6730 0.4745 0.9092 0.042 Uiso 1 1 calc R . .
C2 C 0.6516(5) 0.4833(5) 0.9438(2) 0.037(3) Uani 1 1 d U . .
H2 H 0.6795 0.4603 0.9510 0.044 Uiso 1 1 calc R . .
C3 C 0.6184(7) 0.5101(6) 0.9574(3) 0.048(3) Uani 1 1 d U . .
C4 C 0.5710(4) 0.5431(5) 0.9450(2) 0.034(3) Uani 1 1 d U . .
H4 H 0.5450 0.5618 0.9540 0.041 Uiso 1 1 calc R . .
C5 C 0.5685(5) 0.5439(5) 0.9193(2) 0.033(3) Uani 1 1 d U . .
H5 H 0.5407 0.5666 0.9118 0.040 Uiso 1 1 calc R . .
C6 C 0.6582(5) 0.4851(5) 0.9983(2) 0.034(3) Uani 1 1 d U . .
C7 C 0.6522(4) 0.4883(5) 1.0264(2) 0.032(3) Uani 1 1 d U . .
C8 C 0.7033(5) 0.4940(5) 1.0418(2) 0.032(3) Uani 1 1 d U . .
H8 H 0.7387 0.4945 1.0347 0.039 Uiso 1 1 calc R . .
C9 C 0.7013(5) 0.4988(5) 1.0678(2) 0.032(3) Uani 1 1 d U . .
H9 H 0.7351 0.5009 1.0782 0.038 Uiso 1 1 calc R . .
C10 C 0.6486(5) 0.5006(5) 1.0775(3) 0.039(3) Uani 1 1 d U . .
C11 C 0.5917(5) 0.4951(5) 1.0614(3) 0.042(3) Uani 1 1 d U . .
H11 H 0.5567 0.4933 1.0687 0.051 Uiso 1 1 calc R . .
C12 C 0.5937(5) 0.4929(5) 1.0359(3) 0.035(3) Uani 1 1 d U . .
H12 H 0.5605 0.4942 1.0251 0.042 Uiso 1 1 calc R . .
C13 C 0.6474(5) 0.5075(5) 1.1050(3) 0.032(2) Uani 1 1 d U . .
C14 C 0.6879(6) 0.5374(7) 1.1181(3) 0.066(4) Uani 1 1 d U . .
H14 H 0.7146 0.5570 1.1099 0.079 Uiso 1 1 calc R . .
C15 C 0.6889(7) 0.5382(7) 1.1442(3) 0.070(4) Uani 1 1 d U . .
H15 H 0.7189 0.5565 1.1530 0.084 Uiso 1 1 calc R . .
C16 C 0.6501(6) 0.5146(7) 1.1573(3) 0.059(3) Uani 1 1 d U . .
C17 C 0.6074(6) 0.4842(5) 1.1465(3) 0.043(3) Uani 1 1 d U . .
H17 H 0.5810 0.4663 1.1557 0.051 Uiso 1 1 calc R . .
C18 C 0.6057(5) 0.4816(5) 1.1196(2) 0.036(3) Uani 1 1 d U . .
H18 H 0.5762 0.4622 1.1111 0.043 Uiso 1 1 calc R . .
C19 C 0.6534(7) 0.5227(8) 1.1847(3) 0.078(4) Uani 1 1 d U . .
C20 C 0.6077(5) 0.4963(5) 1.22314(14) 0.060(3) Uani 1 1 d GU . .
C21 C 0.5990(6) 0.4483(4) 1.23533(19) 0.107(5) Uani 1 1 d GU . .
H21 H 0.5976 0.4165 1.2264 0.129 Uiso 1 1 calc R . .
C22 C 0.5924(5) 0.4479(3) 1.26092(19) 0.097(5) Uani 1 1 d GU . .
H22 H 0.5865 0.4158 1.2691 0.117 Uiso 1 1 calc R . .
N4 N 0.5944(3) 0.4955(3) 1.27432(14) 0.031(2) Uani 1 1 d GU . .
C23 C 0.6031(5) 0.5435(3) 1.26212(18) 0.088(5) Uani 1 1 d GU . .
H23 H 0.6045 0.5753 1.2711 0.106 Uiso 1 1 calc R . .
C24 C 0.6098(6) 0.5439(4) 1.23653(19) 0.098(5) Uani 1 1 d GU . .
H24 H 0.6156 0.5760 1.2284 0.117 Uiso 1 1 calc R . .
C25 C 0.3978(6) 0.7161(6) 0.8313(3) 0.056(4) Uani 1 1 d U . .
C26 C 0.4148(6) 0.6941(6) 0.8545(3) 0.050(3) Uani 1 1 d U . .
H26 H 0.3993 0.7068 0.8689 0.060 Uiso 1 1 calc R . .
C27 C 0.4550(5) 0.6531(5) 0.8561(2) 0.039(3) Uani 1 1 d U . .
H27 H 0.4677 0.6393 0.8717 0.046 Uiso 1 1 calc R . .
C28 C 0.4770(5) 0.6318(5) 0.8340(2) 0.037(3) Uani 1 1 d U . .
C29 C 0.4584(6) 0.6548(6) 0.8112(3) 0.054(3) Uani 1 1 d U . .
H29 H 0.4743 0.6424 0.7969 0.064 Uiso 1 1 calc R . .
C30 C 0.4193(6) 0.6932(6) 0.8087(3) 0.059(4) Uani 1 1 d U . .
H30 H 0.4058 0.7054 0.7929 0.070 Uiso 1 1 calc R . .
C31 C 0.5175(4) 0.5871(5) 0.8361(2) 0.028(2) Uani 1 1 d U . .
C32 C 0.2897(6) 0.8073(6) 0.8441(3) 0.058(4) Uani 1 1 d U . .
C33 C 0.2683(6) 0.8299(6) 0.8647(3) 0.056(4) Uani 1 1 d U . .
H33 H 0.2814 0.8157 0.8801 0.067 Uiso 1 1 calc R . .
C34 C 0.2312(5) 0.8694(6) 0.8652(3) 0.047(3) Uani 1 1 d U . .
H34 H 0.2201 0.8824 0.8804 0.056 Uiso 1 1 calc R . .
C35 C 0.2088(5) 0.8918(6) 0.8428(2) 0.043(3) Uani 1 1 d U . .
C36 C 0.2195(7) 0.8672(7) 0.8195(3) 0.077(4) Uani 1 1 d U . .
H36 H 0.1987 0.8762 0.8046 0.093 Uiso 1 1 calc R . .
C37 C 0.2660(7) 0.8267(7) 0.8206(3) 0.077(4) Uani 1 1 d U . .
H37 H 0.2798 0.8139 0.8059 0.092 Uiso 1 1 calc R . .
C38 C 0.1672(5) 0.9361(5) 0.8416(3) 0.041(3) Uani 1 1 d U . .
C39 C 0.7931(6) 0.7061(6) 0.8312(3) 0.054(3) Uani 1 1 d U . .
C40 C 0.7672(7) 0.6802(7) 0.8114(3) 0.078(4) Uani 1 1 d U . .
H40 H 0.7773 0.6903 0.7956 0.093 Uiso 1 1 calc R . .
C41 C 0.7307(6) 0.6436(7) 0.8125(3) 0.064(4) Uani 1 1 d U . .
H41 H 0.7140 0.6286 0.7978 0.077 Uiso 1 1 calc R . .
C42 C 0.7151(5) 0.6255(6) 0.8355(2) 0.042(3) Uani 1 1 d U . .
C43 C 0.6699(4) 0.5826(5) 0.8382(3) 0.033(3) Uani 1 1 d U . .
C44 C 0.7408(5) 0.6509(5) 0.8560(3) 0.043(3) Uani 1 1 d U . .
H44 H 0.7313 0.6395 0.8717 0.051 Uiso 1 1 calc R . .
C45 C 0.7789(5) 0.6912(6) 0.8549(3) 0.047(3) Uani 1 1 d U . .
H45 H 0.7948 0.7080 0.8693 0.057 Uiso 1 1 calc R . .
C46 C 0.8922(5) 0.8138(6) 0.8427(3) 0.044(3) Uani 1 1 d U . .
C47 C 0.9128(6) 0.8271(6) 0.8208(3) 0.060(4) Uani 1 1 d U . .
H47 H 0.9004 0.8079 0.8066 0.072 Uiso 1 1 calc R . .
C48 C 0.9514(5) 0.8680(6) 0.8187(3) 0.054(3) Uani 1 1 d U . .
H48 H 0.9652 0.8767 0.8033 0.065 Uiso 1 1 calc R . .
C49 C 0.9699(5) 0.8968(5) 0.8411(3) 0.045(3) Uani 1 1 d U . .
C50 C 0.9489(5) 0.8813(6) 0.8649(3) 0.047(3) Uani 1 1 d U . .
H50 H 0.9601 0.8997 0.8795 0.057 Uiso 1 1 calc R . .
C51 C 0.9119(5) 0.8386(5) 0.8651(3) 0.048(3) Uani 1 1 d U . .
H51 H 0.9000 0.8260 0.8802 0.058 Uiso 1 1 calc R . .
C52 C 1.0117(5) 0.9400(5) 0.8396(3) 0.042(3) Uani 1 1 d U . .
C53 C 0.0735(5) 0.4880(5) 0.0020(2) 0.038(3) Uani 1 1 d U . .
H53 H 0.0432 0.4685 -0.0057 0.046 Uiso 1 1 calc R . .
C54 C 0.0737(5) 0.4860(4) 0.0270(2) 0.030(2) Uani 1 1 d U . .
H54 H 0.0432 0.4723 0.0353 0.035 Uiso 1 1 calc R . .
C55 C 0.1229(5) 0.5060(4) 0.0392(2) 0.029(2) Uani 1 1 d U . .
C56 C 0.1646(4) 0.5285(4) 0.0271(2) 0.026(2) Uani 1 1 d U . .
H56 H 0.1971 0.5430 0.0357 0.032 Uiso 1 1 calc R . .
C57 C 0.1574(5) 0.5296(6) 0.0010(2) 0.046(3) Uani 1 1 d U . .
H57 H 0.1868 0.5434 -0.0079 0.055 Uiso 1 1 calc R . .
C58 C 0.1661(4) 0.5165(5) 0.0834(2) 0.031(3) Uani 1 1 d U . .
C59 C 0.1535(3) 0.5037(4) 0.11107(15) 0.029(3) Uani 1 1 d GU . .
C60 C 0.0980(3) 0.4976(4) 0.11856(16) 0.054(4) Uani 1 1 d GU . .
H60 H 0.0665 0.5008 0.1069 0.065 Uiso 1 1 calc R . .
C61 C 0.0895(3) 0.4868(4) 0.14340(17) 0.056(4) Uani 1 1 d GU . .
H61 H 0.0523 0.4827 0.1484 0.068 Uiso 1 1 calc R . .
C62 C 0.1364(4) 0.4821(4) 0.16075(16) 0.058(3) Uani 1 1 d GU . .
C63 C 0.1919(3) 0.4881(4) 0.15325(15) 0.046(3) Uani 1 1 d GU . .
H63 H 0.2234 0.4849 0.1649 0.055 Uiso 1 1 calc R . .
C64 C 0.2004(3) 0.4989(4) 0.12841(14) 0.035(3) Uani 1 1 d GU . .
H64 H 0.2376 0.5030 0.1234 0.042 Uiso 1 1 calc R . .
C65 C 0.1273(6) 0.4726(6) 0.1876(2) 0.079(4) Uani 1 1 d GU . .
C66 C 0.0824(6) 0.4389(6) 0.1931(2) 0.100(5) Uani 1 1 d GU . .
H66 H 0.0604 0.4220 0.1802 0.120 Uiso 1 1 calc R . .
C67 C 0.0703(6) 0.4306(6) 0.2178(3) 0.108(5) Uani 1 1 d GU . .
H67 H 0.0402 0.4081 0.2215 0.129 Uiso 1 1 calc R . .
C68 C 0.1032(7) 0.4558(7) 0.23705(19) 0.106(5) Uani 1 1 d GU . .
C69 C 0.1482(7) 0.4895(6) 0.2315(2) 0.123(6) Uani 1 1 d GU . .
H69 H 0.1702 0.5063 0.2444 0.148 Uiso 1 1 calc R . .
C70 C 0.1602(6) 0.4978(6) 0.2068(3) 0.115(6) Uani 1 1 d GU . .
H70 H 0.1903 0.5203 0.2031 0.138 Uiso 1 1 calc R . .
C71 C 0.0880(10) 0.4467(10) 0.2642(4) 0.106(5) Uani 1 1 d U . .
C72 C 0.0831(4) 0.4477(2) 0.34527(14) 0.043(3) Uani 1 1 d GU . .
H72 H 0.0739 0.4176 0.3544 0.052 Uiso 1 1 calc R . .
C73 C 0.0830(4) 0.4450(3) 0.31934(15) 0.053(3) Uani 1 1 d GU . .
H73 H 0.0739 0.4132 0.3111 0.064 Uiso 1 1 calc R . .
C74 C 0.0967(5) 0.4900(4) 0.30576(11) 0.073(4) Uani 1 1 d GU . .
C75 C 0.1104(5) 0.5377(4) 0.31810(16) 0.085(4) Uani 1 1 d GU . .
H75 H 0.1196 0.5678 0.3090 0.102 Uiso 1 1 calc R . .
C76 C 0.1105(4) 0.5404(2) 0.34404(16) 0.071(4) Uani 1 1 d GU . .
H76 H 0.1196 0.5722 0.3523 0.085 Uiso 1 1 calc R . .
N12 N 0.0968(3) 0.4954(3) 0.35762(11) 0.0155(18) Uani 1 1 d GU . .
C77 C 0.1790(5) 0.5780(5) -0.0765(3) 0.035(3) Uani 1 1 d U . .
C78 C 0.2215(3) 0.6219(3) -0.07691(18) 0.049(3) Uani 1 1 d GU . .
C79 C 0.2472(4) 0.6336(4) -0.09891(16) 0.069(4) Uani 1 1 d GU . .
H79 H 0.2372 0.6142 -0.1134 0.083 Uiso 1 1 calc R . .
C80 C 0.2878(4) 0.6743(4) -0.09929(17) 0.083(4) Uani 1 1 d GU . .
H80 H 0.3050 0.6821 -0.1140 0.100 Uiso 1 1 calc R . .
C81 C 0.3027(4) 0.7034(4) -0.0777(2) 0.067(4) Uani 1 1 d GDU . .
C82 C 0.2770(4) 0.6917(4) -0.05565(18) 0.079(4) Uani 1 1 d GU . .
H82 H 0.2869 0.7111 -0.0412 0.095 Uiso 1 1 calc R . .
C83 C 0.2364(4) 0.6510(4) -0.05528(15) 0.055(3) Uani 1 1 d GU . .
H83 H 0.2192 0.6432 -0.0406 0.066 Uiso 1 1 calc R . .
C84 C 0.4021(6) 0.8021(6) -0.0755(4) 0.069(4) Uani 1 1 d DU . .
C85 C 0.4181(6) 0.8243(7) -0.0970(3) 0.067(4) Uani 1 1 d U . .
H85 H 0.4026 0.8097 -0.1120 0.080 Uiso 1 1 calc R . .
C86 C 0.4564(6) 0.8677(6) -0.0986(3) 0.062(4) Uani 1 1 d U . .
H86 H 0.4654 0.8804 -0.1142 0.075 Uiso 1 1 calc R . .
C87 C 0.4808(5) 0.8916(5) -0.0768(3) 0.044(3) Uani 1 1 d U . .
C88 C 0.4618(6) 0.8683(6) -0.0536(3) 0.056(3) Uani 1 1 d U . .
H88 H 0.4778 0.8806 -0.0383 0.067 Uiso 1 1 calc R . .
C89 C 0.4223(5) 0.8300(7) -0.0542(3) 0.064(4) Uani 1 1 d U . .
H89 H 0.4069 0.8211 -0.0392 0.077 Uiso 1 1 calc R . .
C90 C 0.5208(5) 0.9336(5) -0.0760(3) 0.040(3) Uani 1 1 d U . .
C91 C 0.1721(4) 0.4300(5) -0.0768(2) 0.026(2) Uani 1 1 d U . .
C92 C 0.2123(4) 0.3829(5) -0.0749(2) 0.026(2) Uani 1 1 d U . .
C93 C 0.2380(6) 0.3676(6) -0.0515(3) 0.049(3) Uani 1 1 d U . .
H93 H 0.2287 0.3850 -0.0370 0.059 Uiso 1 1 calc R . .
C94 C 0.2775(6) 0.3262(6) -0.0505(3) 0.049(3) Uani 1 1 d U . .
H94 H 0.2964 0.3173 -0.0352 0.059 Uiso 1 1 calc R . .
C95 C 0.2898(5) 0.2971(5) -0.0720(2) 0.038(3) Uani 1 1 d U . .
C96 C 0.2611(5) 0.3115(5) -0.0947(2) 0.039(3) Uani 1 1 d U . .
H96 H 0.2672 0.2921 -0.1091 0.047 Uiso 1 1 calc R . .
C97 C 0.2244(5) 0.3537(5) -0.0960(2) 0.042(3) Uani 1 1 d U . .
H97 H 0.2067 0.3634 -0.1115 0.051 Uiso 1 1 calc R . .
C98 C 0.3911(5) 0.1985(5) -0.0844(2) 0.039(3) Uani 1 1 d U . .
C99 C 0.4167(5) 0.1848(6) -0.1067(3) 0.049(3) Uani 1 1 d U . .
H99 H 0.4063 0.2017 -0.1219 0.058 Uiso 1 1 calc R . .
C100 C 0.4578(5) 0.1452(5) -0.1048(2) 0.039(3) Uani 1 1 d U . .
H100 H 0.4741 0.1342 -0.1194 0.047 Uiso 1 1 calc R . .
C101 C 0.4762(5) 0.1209(5) -0.0825(2) 0.032(3) Uani 1 1 d U . .
C102 C 0.4513(6) 0.1380(6) -0.0609(3) 0.057(4) Uani 1 1 d U . .
H102 H 0.4647 0.1238 -0.0455 0.068 Uiso 1 1 calc R . .
C103 C 0.4078(5) 0.1748(6) -0.0616(3) 0.050(3) Uani 1 1 d U . .
H103 H 0.3899 0.1838 -0.0472 0.060 Uiso 1 1 calc R . .
C104 C 0.5217(4) 0.0791(5) -0.0809(2) 0.028(2) Uani 1 1 d U . .
N1 N 0.6007(3) 0.5163(3) 0.90284(14) 0.0044(14) Uani 1 1 d U . .
N2 N 0.6180(5) 0.5072(4) 0.9826(2) 0.038(3) Uani 1 1 d U . .
H2A H 0.5888 0.5211 0.9891 0.046 Uiso 1 1 calc R . .
N3 N 0.6099(6) 0.4979(6) 1.1959(3) 0.074(4) Uani 1 1 d U . .
H3 H 0.5828 0.4826 1.1867 0.089 Uiso 1 1 calc R . .
N5 N 0.3542(6) 0.7568(6) 0.8291(3) 0.080(4) Uani 1 1 d U . .
N6 N 0.3323(6) 0.7688(6) 0.8465(3) 0.070(4) Uani 1 1 d U . .
N7 N 0.8355(5) 0.7467(5) 0.8274(2) 0.058(3) Uani 1 1 d U . .
N8 N 0.8500(4) 0.7710(5) 0.8455(2) 0.048(3) Uani 1 1 d U . .
N9 N 0.1034(3) 0.5090(3) -0.01325(17) 0.0160(17) Uani 1 1 d U . .
N10 N 0.1228(4) 0.5018(4) 0.06571(19) 0.028(2) Uani 1 1 d U . .
H10 H 0.0922 0.4887 0.0714 0.033 Uiso 1 1 calc R . .
N11 N 0.1042(7) 0.4861(7) 0.2795(3) 0.088(4) Uani 1 1 d U . .
H11A H 0.1213 0.5125 0.2729 0.106 Uiso 1 1 calc R . .
N13 N 0.3430(6) 0.7454(6) -0.0825(4) 0.100(5) Uani 1 1 d DU . .
N14 N 0.3609(7) 0.7632(7) -0.0675(3) 0.099(5) Uani 1 1 d DU . .
N15 N 0.3301(4) 0.2562(4) -0.0689(2) 0.039(3) Uani 1 1 d U . .
N16 N 0.3469(4) 0.2393(5) -0.0873(2) 0.046(3) Uani 1 1 d U . .
O1 O 0.7005(3) 0.4608(4) 0.99051(17) 0.052(2) Uani 1 1 d U . .
O2 O 0.7006(7) 0.5248(8) 1.1961(3) 0.142(5) Uani 1 1 d U . .
O3 O 0.5346(4) 0.5684(4) 0.81553(17) 0.062(3) Uani 1 1 d U . .
O4 O 0.5350(3) 0.5709(3) 0.85740(16) 0.041(2) Uani 1 1 d U . .
O5 O 0.1352(5) 0.9457(5) 0.8207(2) 0.086(4) Uani 1 1 d U . .
O6 O 0.1557(3) 0.9573(4) 0.86180(16) 0.037(2) Uani 1 1 d U . .
O7 O 0.6548(4) 0.5576(5) 0.81782(19) 0.073(3) Uani 1 1 d U . .
O8 O 0.6563(3) 0.5711(3) 0.85878(15) 0.0333(18) Uani 1 1 d U . .
O9 O 1.0226(5) 0.9606(5) 0.8195(2) 0.082(3) Uani 1 1 d U . .
O10 O 1.0362(3) 0.9573(4) 0.86022(17) 0.043(2) Uani 1 1 d U . .
O11 O 0.2100(4) 0.5368(4) 0.07874(17) 0.058(3) Uani 1 1 d U . .
O12 O 0.0756(6) 0.4014(6) 0.2703(2) 0.108(4) Uani 1 1 d U . .
O13 O 0.1653(3) 0.5539(4) -0.09636(17) 0.041(2) Uani 1 1 d U . .
O14 O 0.1555(3) 0.5673(3) -0.05617(16) 0.041(2) Uani 1 1 d U . .
O15 O 0.5312(3) 0.9557(4) -0.09649(16) 0.038(2) Uani 1 1 d U . .
O16 O 0.5455(3) 0.9480(4) -0.05538(16) 0.044(2) Uani 1 1 d U . .
O17 O 0.1504(4) 0.4402(4) -0.09774(17) 0.048(2) Uani 1 1 d U . .
O18 O 0.1638(3) 0.4546(3) -0.05690(16) 0.038(2) Uani 1 1 d U . .
O19 O 0.5448(3) 0.0670(3) -0.10031(15) 0.039(2) Uani 1 1 d U . .
O20 O 0.5347(3) 0.0579(4) -0.05970(16) 0.041(2) Uani 1 1 d U . .
Zn1 Zn 0.59693(5) 0.51547(5) 0.86700(2) 0.0205(4) Uani 1 1 d U . .
Zn2 Zn 0.58779(5) 0.50766(5) 0.81143(3) 0.0255(4) Uani 1 1 d U . .
Zn3 Zn 0.10238(5) 0.50833(5) -0.04957(3) 0.0195(4) Uani 1 1 d U . .
Zn4 Zn 0.09754(5) 0.50407(5) -0.10563(3) 0.0216(4) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(17) . ?
C1 N1 1.416(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.285(18) . ?
C2 H2 0.9300 . ?
C3 N2 1.352(17) . ?
C3 C4 1.494(17) . ?
C4 C5 1.372(15) . ?
C4 H4 0.9300 . ?
C5 N1 1.381(12) . ?
C5 H5 0.9300 . ?
C6 O1 1.252(14) . ?
C6 N2 1.331(15) . ?
C6 C7 1.526(17) . ?
C7 C8 1.402(16) . ?
C7 C12 1.490(16) . ?
C8 C9 1.402(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(16) . ?
C9 H9 0.9300 . ?
C10 C13 1.481(19) . ?
C10 C11 1.532(16) . ?
C11 C12 1.373(18) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.358(18) . ?
C13 C18 1.441(17) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.32(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 C19 1.48(2) . ?
C17 C18 1.441(18) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.22(2) . ?
C19 N3 1.36(2) . ?
C20 C21 1.3900 . ?
C20 C24 1.3900 . ?
C20 N3 1.461(17) . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 N4 1.3900 . ?
C22 H22 0.9300 . ?
N4 C23 1.3900 . ?
N4 Zn2 2.006(8) 6_566 ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.393(18) . ?
C25 N5 1.436(18) . ?
C25 C30 1.458(19) . ?
C26 C27 1.386(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.429(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(17) . ?
C28 C31 1.461(16) . ?
C29 C30 1.325(18) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O4 1.248(13) . ?
C31 O3 1.287(14) . ?
C32 C33 1.361(18) . ?
C32 N6 1.381(18) . ?
C32 C37 1.42(2) . ?
C33 C34 1.315(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.432(19) . ?
C35 C38 1.470(17) . ?
C36 C37 1.48(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 O6 1.253(14) . ?
C38 O5 1.317(16) . ?
C39 C40 1.35(2) . ?
C39 C45 1.388(18) . ?
C39 N7 1.440(17) . ?
C40 C41 1.253(19) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(18) . ?
C41 H41 0.9300 . ?
C42 C44 1.368(17) . ?
C42 C43 1.515(16) . ?
C43 O8 1.203(13) . ?
C43 O7 1.285(15) . ?
C44 C45 1.347(17) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.338(18) . ?
C46 C51 1.398(18) . ?
C46 N8 1.466(16) . ?
C47 C48 1.373(19) . ?
C47 H47 0.9300 . ?
C48 C49 1.438(19) . ?
C48 H48 0.9300 . ?
C49 C52 1.460(17) . ?
C49 C50 1.451(18) . ?
C50 C51 1.373(17) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 O9 1.239(15) . ?
C52 O10 1.280(15) . ?
C53 N9 1.229(14) . ?
C53 C54 1.336(16) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.328(16) . ?
C55 N10 1.425(16) . ?
C56 C57 1.397(17) . ?
C56 H56 0.9300 . ?
C57 N9 1.511(14) . ?
C57 H57 0.9300 . ?
C58 O11 1.181(13) . ?
C58 N10 1.381(15) . ?
C58 C59 1.565(14) . ?
C59 C60 1.386(6) . ?
C59 C64 1.386(6) . ?
C60 C61 1.385(5) . ?
C60 H60 0.9299 . ?
C61 C62 1.386(6) . ?
C61 H61 0.9299 . ?
C62 C63 1.386(6) . ?
C62 C65 1.485(12) . ?
C63 C64 1.385(6) . ?
C63 H63 0.9299 . ?
C64 H64 0.9299 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 C71 1.54(2) . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 O12 1.22(2) . ?
C71 N11 1.32(2) . ?
C72 C73 1.3900 . ?
C72 N12 1.3900 . ?
C72 H72 0.9300 . ?
C73 C74 1.3900 . ?
C73 H73 0.9300 . ?
C74 C75 1.3900 . ?
C74 N11 1.434(17) . ?
C75 C76 1.3900 . ?
C75 H75 0.9300 . ?
C76 N12 1.3900 . ?
C76 H76 0.9300 . ?
N12 Zn4 1.967(6) 6_566 ?
C77 O13 1.246(14) . ?
C77 O14 1.280(14) . ?
C77 C78 1.479(13) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 C80 1.3900 . ?
C79 H79 0.9300 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 N13 1.443(9) . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 C85 1.36(2) . ?
C84 C89 1.39(2) . ?
C84 N14 1.450(9) . ?
C85 C86 1.41(2) . ?
C85 H85 0.9300 . ?
C86 C87 1.397(19) . ?
C86 H86 0.9300 . ?
C87 C90 1.402(17) . ?
C87 C88 1.466(18) . ?
C88 C89 1.327(18) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 O16 1.262(15) . ?
C90 O15 1.267(14) . ?
C91 O17 1.223(13) . ?
C91 O18 1.257(13) . ?
C91 C92 1.505(14) . ?
C92 C97 1.393(16) . ?
C92 C93 1.400(16) . ?
C93 C94 1.383(17) . ?
C93 H93 0.9300 . ?
C94 C95 1.408(17) . ?
C94 H94 0.9300 . ?
C95 C96 1.394(17) . ?
C95 N15 1.389(14) . ?
C96 C97 1.356(16) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C98 C103 1.384(17) . ?
C98 C99 1.419(17) . ?
C98 N16 1.450(15) . ?
C99 C100 1.376(16) . ?
C99 H99 0.9300 . ?
C100 C101 1.382(16) . ?
C100 H100 0.9300 . ?
C101 C102 1.399(17) . ?
C101 C104 1.487(15) . ?
C102 C103 1.367(18) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 O19 1.243(13) . ?
C104 O20 1.267(13) . ?
N1 Zn1 1.915(8) . ?
N2 H2A 0.8600 . ?
N3 H3 0.8600 . ?
N5 N6 1.132(16) . ?
N7 N8 1.175(15) . ?
N9 Zn3 1.943(9) . ?
N10 H10 0.8600 . ?
N11 H11A 0.8600 . ?
N13 N14 0.98(2) . ?
N15 N16 1.165(13) . ?
O3 Zn2 1.982(9) . ?
O4 Zn1 2.039(8) . ?
O5 Zn2 1.947(11) 3_455 ?
O6 Zn1 2.030(8) 3_455 ?
O7 Zn2 2.009(10) . ?
O8 Zn1 2.030(7) . ?
O9 Zn2 1.991(11) 3 ?
O10 Zn1 2.042(8) 3 ?
O13 Zn4 2.042(8) . ?
O14 Zn3 1.973(8) . ?
O15 Zn4 2.047(8) 3 ?
O16 Zn3 2.016(8) 3 ?
O17 Zn4 2.042(8) . ?
O18 Zn3 2.020(7) . ?
O19 Zn4 2.030(7) 3_545 ?
O20 Zn3 2.047(8) 3_545 ?
Zn1 O6 2.030(8) 3_545 ?
Zn1 O10 2.042(8) 3_445 ?
Zn1 Zn2 2.9739(19) . ?
Zn2 O5 1.947(11) 3_545 ?
Zn2 O9 1.991(11) 3_445 ?
Zn2 N4 2.006(15) 6_565 ?
Zn3 O16 2.016(8) 3_445 ?
Zn3 O20 2.047(8) 3_455 ?
Zn3 Zn4 2.9978(19) . ?
Zn4 N12 1.967(7) 6_565 ?
Zn4 O19 2.030(7) 3_455 ?
Zn4 O15 2.047(8) 3_445 ?

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
C2 C1 N1 131.2(11) . . ?
C2 C1 H1 114.4 . . ?
N1 C1 H1 114.4 . . ?
C3 C2 C1 117.6(12) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 N2 125.7(13) . . ?
C2 C3 C4 119.4(13) . . ?
N2 C3 C4 114.5(12) . . ?
C5 C4 C3 115.5(11) . . ?
C5 C4 H4 122.2 . . ?
C3 C4 H4 122.3 . . ?
C4 C5 N1 130.2(11) . . ?
C4 C5 H5 114.9 . . ?
N1 C5 H5 114.9 . . ?
O1 C6 N2 121.6(12) . . ?
O1 C6 C7 118.9(10) . . ?
N2 C6 C7 119.4(10) . . ?
C8 C7 C12 123.3(12) . . ?
C8 C7 C6 116.8(10) . . ?
C12 C7 C6 119.4(10) . . ?
C7 C8 C9 120.2(10) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.6(11) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C13 117.7(11) . . ?
C9 C10 C11 122.8(13) . . ?
C13 C10 C11 119.5(10) . . ?
C12 C11 C10 118.4(11) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C7 116.0(11) . . ?
C11 C12 H12 122.0 . . ?
C7 C12 H12 122.0 . . ?
C14 C13 C18 115.7(13) . . ?
C14 C13 C10 121.2(12) . . ?
C18 C13 C10 123.1(11) . . ?
C13 C14 C15 119.3(14) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 124.0(15) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C17 C16 C15 122.5(16) . . ?
C17 C16 C19 119.1(14) . . ?
C15 C16 C19 118.5(15) . . ?
C16 C17 C18 114.8(12) . . ?
C16 C17 H17 122.6 . . ?
C18 C17 H17 122.6 . . ?
C13 C18 C17 123.5(12) . . ?
C13 C18 H18 118.3 . . ?
C17 C18 H18 118.2 . . ?
O2 C19 N3 118.0(18) . . ?
O2 C19 C16 118.9(17) . . ?
N3 C19 C16 113.0(15) . . ?
C21 C20 C24 120.0 . . ?
C21 C20 N3 120.5(9) . . ?
C24 C20 N3 119.3(10) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 120.0 . . ?
N4 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 N4 C23 120.0 . . ?
C22 N4 Zn2 118.4(5) . 6_566 ?
C23 N4 Zn2 121.6(5) . 6_566 ?
C24 C23 N4 120.0 . . ?
C24 C23 H23 120.0 . . ?
N4 C23 H23 120.0 . . ?
C23 C24 C20 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
C26 C25 N5 120.5(13) . . ?
C26 C25 C30 119.5(14) . . ?
N5 C25 C30 119.6(13) . . ?
C25 C26 C27 119.7(13) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.4(12) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 117.8(12) . . ?
C29 C28 C31 123.1(12) . . ?
C27 C28 C31 119.1(11) . . ?
C30 C29 C28 124.0(14) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C29 C30 C25 118.4(14) . . ?
C29 C30 H30 120.8 . . ?
C25 C30 H30 120.8 . . ?
O4 C31 O3 124.3(11) . . ?
O4 C31 C28 119.1(11) . . ?
O3 C31 C28 116.5(11) . . ?
C33 C32 N6 121.2(14) . . ?
C33 C32 C37 115.6(14) . . ?
N6 C32 C37 123.2(14) . . ?
C34 C33 C32 127.5(15) . . ?
C34 C33 H33 116.2 . . ?
C32 C33 H33 116.3 . . ?
C33 C34 C35 119.3(14) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.2(13) . . ?
C34 C35 C38 123.3(12) . . ?
C36 C35 C38 116.0(12) . . ?
C35 C36 C37 115.5(14) . . ?
C35 C36 H36 122.2 . . ?
C37 C36 H36 122.2 . . ?
C32 C37 C36 120.3(15) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
O6 C38 O5 120.9(12) . . ?
O6 C38 C35 117.4(12) . . ?
O5 C38 C35 120.4(13) . . ?
C40 C39 C45 117.9(14) . . ?
C40 C39 N7 120.0(13) . . ?
C45 C39 N7 122.0(13) . . ?
C41 C40 C39 125.5(17) . . ?
C41 C40 H40 117.2 . . ?
C39 C40 H40 117.2 . . ?
C40 C41 C42 120.2(16) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C44 C42 C41 115.7(13) . . ?
C44 C42 C43 121.1(12) . . ?
C41 C42 C43 123.0(13) . . ?
O8 C43 O7 125.9(11) . . ?
O8 C43 C42 119.3(11) . . ?
O7 C43 C42 114.3(11) . . ?
C45 C44 C42 124.4(13) . . ?
C45 C44 H44 117.8 . . ?
C42 C44 H44 117.8 . . ?
C44 C45 C39 116.2(13) . . ?
C44 C45 H45 121.9 . . ?
C39 C45 H45 121.9 . . ?
C47 C46 C51 121.6(13) . . ?
C47 C46 N8 123.7(13) . . ?
C51 C46 N8 114.6(12) . . ?
C46 C47 C48 122.5(15) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C49 117.5(14) . . ?
C47 C48 H48 121.3 . . ?
C49 C48 H48 121.3 . . ?
C48 C49 C52 119.2(12) . . ?
C48 C49 C50 119.9(12) . . ?
C52 C49 C50 120.8(12) . . ?
C51 C50 C49 117.9(13) . . ?
C51 C50 H50 121.1 . . ?
C49 C50 H50 121.1 . . ?
C50 C51 C46 120.3(13) . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.8 . . ?
O9 C52 O10 120.3(12) . . ?
O9 C52 C49 122.2(13) . . ?
O10 C52 C49 117.5(12) . . ?
N9 C53 C54 136.1(13) . . ?
N9 C53 H53 112.0 . . ?
C54 C53 H53 111.9 . . ?
C53 C54 C55 113.9(11) . . ?
C53 C54 H54 123.0 . . ?
C55 C54 H54 123.0 . . ?
C56 C55 C54 122.5(12) . . ?
C56 C55 N10 124.6(10) . . ?
C54 C55 N10 112.9(10) . . ?
C55 C56 C57 117.1(11) . . ?
C55 C56 H56 121.5 . . ?
C57 C56 H56 121.5 . . ?
C56 C57 N9 122.3(10) . . ?
C56 C57 H57 118.8 . . ?
N9 C57 H57 118.9 . . ?
O11 C58 N10 124.6(12) . . ?
O11 C58 C59 120.8(11) . . ?
N10 C58 C59 114.6(9) . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C58 122.6(6) . . ?
C64 C59 C58 117.4(6) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C65 119.9(8) . . ?
C61 C62 C65 120.1(8) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C62 117.6(10) . . ?
C70 C65 C62 122.3(10) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C71 121.2(14) . . ?
C67 C68 C71 118.8(14) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
O12 C71 N11 126(2) . . ?
O12 C71 C68 118(2) . . ?
N11 C71 C68 113(2) . . ?
C73 C72 N12 120.0 . . ?
C73 C72 H72 120.0 . . ?
N12 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 N11 119.1(10) . . ?
C73 C74 N11 120.4(10) . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 N12 120.0 . . ?
C75 C76 H76 120.0 . . ?
N12 C76 H76 120.0 . . ?
C76 N12 C72 120.0 . . ?
C76 N12 Zn4 122.1(4) . 6_566 ?
C72 N12 Zn4 117.8(4) . 6_566 ?
O13 C77 O14 121.7(11) . . ?
O13 C77 C78 118.4(11) . . ?
O14 C77 C78 119.8(11) . . ?
C79 C78 C83 120.0 . . ?
C79 C78 C77 119.9(8) . . ?
C83 C78 C77 120.1(8) . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 N13 111.0(11) . . ?
C82 C81 N13 128.9(11) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 H83 120.0 . . ?
C78 C83 H83 120.0 . . ?
C85 C84 C89 113.2(14) . . ?
C85 C84 N14 138.8(17) . . ?
C89 C84 N14 106.7(15) . . ?
C84 C85 C86 125.5(16) . . ?
C84 C85 H85 117.3 . . ?
C86 C85 H85 117.3 . . ?
C87 C86 C85 119.9(15) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.1 . . ?
C86 C87 C90 124.9(14) . . ?
C86 C87 C88 114.1(13) . . ?
C90 C87 C88 121.0(13) . . ?
C89 C88 C87 121.3(15) . . ?
C89 C88 H88 119.4 . . ?
C87 C88 H88 119.3 . . ?
C88 C89 C84 125.0(15) . . ?
C88 C89 H89 117.5 . . ?
C84 C89 H89 117.5 . . ?
O16 C90 O15 121.9(11) . . ?
O16 C90 C87 119.9(12) . . ?
O15 C90 C87 118.2(12) . . ?
O17 C91 O18 126.6(10) . . ?
O17 C91 C92 116.0(11) . . ?
O18 C91 C92 117.4(10) . . ?
C97 C92 C93 119.0(11) . . ?
C97 C92 C91 121.2(10) . . ?
C93 C92 C91 119.8(11) . . ?
C94 C93 C92 118.7(13) . . ?
C94 C93 H93 120.7 . . ?
C92 C93 H93 120.7 . . ?
C93 C94 C95 121.9(13) . . ?
C93 C94 H94 119.0 . . ?
C95 C94 H94 119.1 . . ?
C96 C95 N15 124.8(12) . . ?
C96 C95 C94 117.8(11) . . ?
N15 C95 C94 117.4(11) . . ?
C97 C96 C95 120.5(12) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.8 . . ?
C96 C97 C92 121.9(12) . . ?
C96 C97 H97 119.0 . . ?
C92 C97 H97 119.0 . . ?
C103 C98 C99 122.1(12) . . ?
C103 C98 N16 123.3(11) . . ?
C99 C98 N16 114.6(11) . . ?
C100 C99 C98 116.3(13) . . ?
C100 C99 H99 121.8 . . ?
C98 C99 H99 121.8 . . ?
C99 C100 C101 123.3(12) . . ?
C99 C100 H100 118.3 . . ?
C101 C100 H100 118.3 . . ?
C100 C101 C102 117.6(11) . . ?
C100 C101 C104 122.3(11) . . ?
C102 C101 C104 120.1(11) . . ?
C103 C102 C101 122.1(13) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C98 C103 C102 118.3(13) . . ?
C98 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
O19 C104 O20 123.9(10) . . ?
O19 C104 C101 118.0(10) . . ?
O20 C104 C101 118.0(10) . . ?
C5 N1 C1 105.3(9) . . ?
C5 N1 Zn1 131.1(7) . . ?
C1 N1 Zn1 123.3(7) . . ?
C3 N2 C6 126.7(11) . . ?
C3 N2 H2A 116.7 . . ?
C6 N2 H2A 116.7 . . ?
C19 N3 C20 122.2(14) . . ?
C19 N3 H3 118.9 . . ?
C20 N3 H3 118.9 . . ?
N6 N5 C25 118.6(15) . . ?
N5 N6 C32 118.3(15) . . ?
N8 N7 C39 114.0(13) . . ?
N7 N8 C46 116.6(12) . . ?
C53 N9 C57 107.3(10) . . ?
C53 N9 Zn3 134.1(9) . . ?
C57 N9 Zn3 117.2(7) . . ?
C58 N10 C55 127.7(9) . . ?
C58 N10 H10 116.2 . . ?
C55 N10 H10 116.2 . . ?
C71 N11 C74 127.5(18) . . ?
C71 N11 H11A 116.3 . . ?
C74 N11 H11A 116.2 . . ?
N14 N13 C81 115.4(18) . . ?
N13 N14 C84 108.4(18) . . ?
N16 N15 C95 115.6(11) . . ?
N15 N16 C98 116.2(11) . . ?
C31 O3 Zn2 127.4(8) . . ?
C31 O4 Zn1 128.9(8) . . ?
C38 O5 Zn2 129.5(10) . 3_455 ?
C38 O6 Zn1 127.6(8) . 3_455 ?
C43 O7 Zn2 127.5(8) . . ?
C43 O8 Zn1 126.3(8) . . ?
C52 O9 Zn2 129.9(9) . 3 ?
C52 O10 Zn1 130.8(8) . 3 ?
C77 O13 Zn4 130.5(8) . . ?
C77 O14 Zn3 128.3(8) . . ?
C90 O15 Zn4 131.3(8) . 3 ?
C90 O16 Zn3 127.0(8) . 3 ?
C91 O17 Zn4 123.7(8) . . ?
C91 O18 Zn3 130.1(7) . . ?
C104 O19 Zn4 127.4(8) . 3_545 ?
C104 O20 Zn3 128.3(7) . 3_545 ?
N1 Zn1 O6 99.4(3) . 3_545 ?
N1 Zn1 O8 103.1(3) . . ?
O6 Zn1 O8 89.4(4) 3_545 . ?
N1 Zn1 O10 99.6(3) . 3_445 ?
O6 Zn1 O10 85.8(3) 3_545 3_445 ?
O8 Zn1 O10 157.2(4) . 3_445 ?
N1 Zn1 O4 103.0(3) . . ?
O6 Zn1 O4 157.5(3) 3_545 . ?
O8 Zn1 O4 87.5(3) . . ?
O10 Zn1 O4 88.5(4) 3_445 . ?
N1 Zn1 Zn2 176.5(2) . . ?
O6 Zn1 Zn2 79.4(2) 3_545 . ?
O8 Zn1 Zn2 80.1(2) . . ?
O10 Zn1 Zn2 77.1(3) 3_445 . ?
O4 Zn1 Zn2 78.1(2) . . ?
O5 Zn2 O3 158.3(4) 3_545 . ?
O5 Zn2 O9 84.2(6) 3_545 3_445 ?
O3 Zn2 O9 86.5(5) . 3_445 ?
O5 Zn2 N4 98(4) 3_545 6_565 ?
O3 Zn2 N4 103(4) . 6_565 ?
O9 Zn2 N4 108(4) 3_445 6_565 ?
O5 Zn2 O7 92.0(6) 3_545 . ?
O3 Zn2 O7 89.2(5) . . ?
O9 Zn2 O7 157.7(4) 3_445 . ?
N4 Zn2 O7 95(4) 6_565 . ?
O5 Zn2 Zn1 78.4(3) 3_545 . ?
O3 Zn2 Zn1 80.7(3) . . ?
O9 Zn2 Zn1 79.8(3) 3_445 . ?
N4 Zn2 Zn1 171(4) 6_565 . ?
O7 Zn2 Zn1 77.9(3) . . ?
N9 Zn3 O14 102.1(3) . . ?
N9 Zn3 O16 97.0(3) . 3_445 ?
O14 Zn3 O16 160.8(4) . 3_445 ?
N9 Zn3 O18 104.1(3) . . ?
O14 Zn3 O18 90.2(4) . . ?
O16 Zn3 O18 86.3(4) 3_445 . ?
N9 Zn3 O20 102.3(3) . 3_455 ?
O14 Zn3 O20 88.7(4) . 3_455 ?
O16 Zn3 O20 86.0(4) 3_445 3_455 ?
O18 Zn3 O20 153.2(3) . 3_455 ?
N9 Zn3 Zn4 177.9(2) . . ?
O14 Zn3 Zn4 80.0(2) . . ?
O16 Zn3 Zn4 80.9(2) 3_445 . ?
O18 Zn3 Zn4 76.0(2) . . ?
O20 Zn3 Zn4 77.5(2) 3_455 . ?
N12 Zn4 O19 100(3) 6_565 3_455 ?
N12 Zn4 O13 101(4) 6_565 . ?
O19 Zn4 O13 87.4(4) 3_455 . ?
N12 Zn4 O17 100(3) 6_565 . ?
O19 Zn4 O17 160.0(4) 3_455 . ?
O13 Zn4 O17 89.2(4) . . ?
N12 Zn4 O15 107(4) 6_565 3_445 ?
O19 Zn4 O15 87.3(4) 3_455 3_445 ?
O13 Zn4 O15 152.1(3) . 3_445 ?
O17 Zn4 O15 86.5(4) . 3_445 ?
N12 Zn4 Zn3 177(4) 6_565 . ?
O19 Zn4 Zn3 79.1(2) 3_455 . ?
O13 Zn4 Zn3 76.3(2) . . ?
O17 Zn4 Zn3 80.9(3) . . ?
O15 Zn4 Zn3 75.9(2) 3_445 . ?

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
N1 C1 C2 C3 -10(2) . . . . ?
C1 C2 C3 N2 177.6(13) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
N2 C3 C4 C5 -176.2(11) . . . . ?
C3 C4 C5 N1 4.5(18) . . . . ?
O1 C6 C7 C8 36.6(16) . . . . ?
N2 C6 C7 C8 -144.4(12) . . . . ?
O1 C6 C7 C12 -151.6(12) . . . . ?
N2 C6 C7 C12 27.3(17) . . . . ?
C12 C7 C8 C9 6.8(19) . . . . ?
C6 C7 C8 C9 178.2(10) . . . . ?
C7 C8 C9 C10 -3.2(18) . . . . ?
C8 C9 C10 C13 -178.0(10) . . . . ?
C8 C9 C10 C11 2.6(19) . . . . ?
C9 C10 C11 C12 -6(2) . . . . ?
C13 C10 C11 C12 174.9(11) . . . . ?
C10 C11 C12 C7 8.4(17) . . . . ?
C8 C7 C12 C11 -9.5(18) . . . . ?
C6 C7 C12 C11 179.3(11) . . . . ?
C9 C10 C13 C14 33.7(19) . . . . ?
C11 C10 C13 C14 -146.9(14) . . . . ?
C9 C10 C13 C18 -143.4(13) . . . . ?
C11 C10 C13 C18 36.0(17) . . . . ?
C18 C13 C14 C15 4(2) . . . . ?
C10 C13 C14 C15 -173.1(13) . . . . ?
C13 C14 C15 C16 -5(3) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C14 C15 C16 C19 -174.6(17) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C19 C16 C17 C18 176.2(13) . . . . ?
C14 C13 C18 C17 -3.1(18) . . . . ?
C10 C13 C18 C17 174.2(11) . . . . ?
C16 C17 C18 C13 2.3(18) . . . . ?
C17 C16 C19 O2 143(2) . . . . ?
C15 C16 C19 O2 -37(3) . . . . ?
C17 C16 C19 N3 -1(2) . . . . ?
C15 C16 C19 N3 177.9(17) . . . . ?
C24 C20 C21 C22 0.0 . . . . ?
N3 C20 C21 C22 -174.7(11) . . . . ?
C20 C21 C22 N4 0.0 . . . . ?
C21 C22 N4 C23 0.0 . . . . ?
C21 C22 N4 Zn2 -177.6(6) . . . 6_566 ?
C22 N4 C23 C24 0.0 . . . . ?
Zn2 N4 C23 C24 177.5(6) 6_566 . . . ?
N4 C23 C24 C20 0.0 . . . . ?
C21 C20 C24 C23 0.0 . . . . ?
N3 C20 C24 C23 174.8(11) . . . . ?
N5 C25 C26 C27 177.0(14) . . . . ?
C30 C25 C26 C27 4(2) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C26 C27 C28 C29 2.2(19) . . . . ?
C26 C27 C28 C31 -177.5(11) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C31 C28 C29 C30 176.0(14) . . . . ?
C28 C29 C30 C25 5(2) . . . . ?
C26 C25 C30 C29 -6(2) . . . . ?
N5 C25 C30 C29 -178.3(15) . . . . ?
C29 C28 C31 O4 175.5(12) . . . . ?
C27 C28 C31 O4 -4.9(16) . . . . ?
C29 C28 C31 O3 -1.8(18) . . . . ?
C27 C28 C31 O3 177.8(11) . . . . ?
N6 C32 C33 C34 174.4(16) . . . . ?
C37 C32 C33 C34 -5(3) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 9(2) . . . . ?
C33 C34 C35 C38 -180.0(13) . . . . ?
C34 C35 C36 C37 -14(2) . . . . ?
C38 C35 C36 C37 173.7(14) . . . . ?
C33 C32 C37 C36 -2(3) . . . . ?
N6 C32 C37 C36 178.7(16) . . . . ?
C35 C36 C37 C32 11(3) . . . . ?
C34 C35 C38 O6 6(2) . . . . ?
C36 C35 C38 O6 177.9(13) . . . . ?
C34 C35 C38 O5 -160.6(14) . . . . ?
C36 C35 C38 O5 11(2) . . . . ?
C45 C39 C40 C41 1(3) . . . . ?
N7 C39 C40 C41 178.4(17) . . . . ?
C39 C40 C41 C42 -2(3) . . . . ?
C40 C41 C42 C44 2(2) . . . . ?
C40 C41 C42 C43 178.0(16) . . . . ?
C44 C42 C43 O8 0.5(18) . . . . ?
C41 C42 C43 O8 -175.8(13) . . . . ?
C44 C42 C43 O7 -171.7(12) . . . . ?
C41 C42 C43 O7 12.0(19) . . . . ?
C41 C42 C44 C45 0(2) . . . . ?
C43 C42 C44 C45 -176.4(12) . . . . ?
C42 C44 C45 C39 -2(2) . . . . ?
C40 C39 C45 C44 1(2) . . . . ?
N7 C39 C45 C44 -176.7(13) . . . . ?
C51 C46 C47 C48 -4(2) . . . . ?
N8 C46 C47 C48 178.7(13) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C47 C48 C49 C52 179.1(13) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C48 C49 C50 C51 0.6(19) . . . . ?
C52 C49 C50 C51 -176.7(12) . . . . ?
C49 C50 C51 C46 -4.7(19) . . . . ?
C47 C46 C51 C50 7(2) . . . . ?
N8 C46 C51 C50 -176.1(12) . . . . ?
C48 C49 C52 O9 16(2) . . . . ?
C50 C49 C52 O9 -166.7(14) . . . . ?
C48 C49 C52 O10 -165.8(12) . . . . ?
C50 C49 C52 O10 11.6(18) . . . . ?
N9 C53 C54 C55 -11(2) . . . . ?
C53 C54 C55 C56 4.3(17) . . . . ?
C53 C54 C55 N10 -178.1(10) . . . . ?
C54 C55 C56 C57 -2.1(17) . . . . ?
N10 C55 C56 C57 -179.4(11) . . . . ?
C55 C56 C57 N9 3.4(18) . . . . ?
O11 C58 C59 C60 157.2(10) . . . . ?
N10 C58 C59 C60 -23.3(13) . . . . ?
O11 C58 C59 C64 -22.2(14) . . . . ?
N10 C58 C59 C64 157.3(8) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C61 -179.4(9) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C61 C62 C65 177.6(10) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C65 C62 C63 C64 -177.6(10) . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C58 C59 C64 C63 179.4(8) . . . . ?
C63 C62 C65 C66 -144.6(8) . . . . ?
C61 C62 C65 C66 37.8(12) . . . . ?
C63 C62 C65 C70 38.4(12) . . . . ?
C61 C62 C65 C70 -139.2(8) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C62 C65 C66 C67 -177.1(12) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C71 178.7(15) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C71 C68 C69 C70 -178.7(16) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C62 C65 C70 C69 177.0(12) . . . . ?
C69 C68 C71 O12 -139.4(18) . . . . ?
C67 C68 C71 O12 42(3) . . . . ?
C69 C68 C71 N11 24(2) . . . . ?
C67 C68 C71 N11 -154.4(16) . . . . ?
N12 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C73 C74 N11 171.8(11) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
N11 C74 C75 C76 -171.9(11) . . . . ?
C74 C75 C76 N12 0.0 . . . . ?
C75 C76 N12 C72 0.0 . . . . ?
C75 C76 N12 Zn4 178.7(5) . . . 6_566 ?
C73 C72 N12 C76 0.0 . . . . ?
C73 C72 N12 Zn4 -178.7(5) . . . 6_566 ?
O13 C77 C78 C79 -3.3(14) . . . . ?
O14 C77 C78 C79 179.9(9) . . . . ?
O13 C77 C78 C83 177.8(9) . . . . ?
O14 C77 C78 C83 0.9(14) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
C77 C78 C79 C80 -179.0(9) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 N13 -176.9(11) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
N13 C81 C82 C83 176.3(13) . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C77 C78 C83 C82 179.0(9) . . . . ?
C89 C84 C85 C86 7(2) . . . . ?
N14 C84 C85 C86 171.3(19) . . . . ?
C84 C85 C86 C87 0(2) . . . . ?
C85 C86 C87 C90 177.6(13) . . . . ?
C85 C86 C87 C88 -1(2) . . . . ?
C86 C87 C88 C89 -4(2) . . . . ?
C90 C87 C88 C89 177.3(13) . . . . ?
C87 C88 C89 C84 11(2) . . . . ?
C85 C84 C89 C88 -12(2) . . . . ?
N14 C84 C89 C88 178.3(15) . . . . ?
C86 C87 C90 O16 -171.3(13) . . . . ?
C88 C87 C90 O16 7.4(19) . . . . ?
C86 C87 C90 O15 8(2) . . . . ?
C88 C87 C90 O15 -173.0(12) . . . . ?
O17 C91 C92 C97 1.1(16) . . . . ?
O18 C91 C92 C97 -179.4(11) . . . . ?
O17 C91 C92 C93 -178.5(11) . . . . ?
O18 C91 C92 C93 1.0(15) . . . . ?
C97 C92 C93 C94 4.3(19) . . . . ?
C91 C92 C93 C94 -176.2(11) . . . . ?
C92 C93 C94 C95 -4(2) . . . . ?
C93 C94 C95 C96 0(2) . . . . ?
C93 C94 C95 N15 -180.0(13) . . . . ?
N15 C95 C96 C97 -176.9(12) . . . . ?
C94 C95 C96 C97 2.6(19) . . . . ?
C95 C96 C97 C92 -2(2) . . . . ?
C93 C92 C97 C96 -1.3(19) . . . . ?
C91 C92 C97 C96 179.1(11) . . . . ?
C103 C98 C99 C100 2(2) . . . . ?
N16 C98 C99 C100 -178.3(12) . . . . ?
C98 C99 C100 C101 -3(2) . . . . ?
C99 C100 C101 C102 0(2) . . . . ?
C99 C100 C101 C104 -178.5(12) . . . . ?
C100 C101 C102 C103 4(2) . . . . ?
C104 C101 C102 C103 -177.6(13) . . . . ?
C99 C98 C103 C102 1(2) . . . . ?
N16 C98 C103 C102 -177.9(13) . . . . ?
C101 C102 C103 C98 -5(2) . . . . ?
C100 C101 C104 O19 2.0(17) . . . . ?
C102 C101 C104 O19 -176.4(12) . . . . ?
C100 C101 C104 O20 -178.0(11) . . . . ?
C102 C101 C104 O20 3.6(17) . . . . ?
C4 C5 N1 C1 -7.1(15) . . . . ?
C4 C5 N1 Zn1 178.4(9) . . . . ?
C2 C1 N1 C5 10.0(16) . . . . ?
C2 C1 N1 Zn1 -175.0(10) . . . . ?
C2 C3 N2 C6 14(2) . . . . ?
C4 C3 N2 C6 -172.9(12) . . . . ?
O1 C6 N2 C3 -5(2) . . . . ?
C7 C6 N2 C3 176.5(12) . . . . ?
O2 C19 N3 C20 29(3) . . . . ?
C16 C19 N3 C20 174.1(14) . . . . ?
C21 C20 N3 C19 -130.0(15) . . . . ?
C24 C20 N3 C19 55.2(18) . . . . ?
C26 C25 N5 N6 -4(2) . . . . ?
C30 C25 N5 N6 169.0(16) . . . . ?
C25 N5 N6 C32 -178.9(14) . . . . ?
C33 C32 N6 N5 -169.0(17) . . . . ?
C37 C32 N6 N5 10(3) . . . . ?
C40 C39 N7 N8 171.2(16) . . . . ?
C45 C39 N7 N8 -11(2) . . . . ?
C39 N7 N8 C46 -178.6(11) . . . . ?
C47 C46 N8 N7 2(2) . . . . ?
C51 C46 N8 N7 -174.7(13) . . . . ?
C54 C53 N9 C57 11.4(18) . . . . ?
C54 C53 N9 Zn3 177.4(10) . . . . ?
C56 C57 N9 C53 -6.8(16) . . . . ?
C56 C57 N9 Zn3 -175.5(9) . . . . ?
O11 C58 N10 C55 2.7(19) . . . . ?
C59 C58 N10 C55 -176.8(9) . . . . ?
C56 C55 N10 C58 -4.8(17) . . . . ?
C54 C55 N10 C58 177.7(11) . . . . ?
O12 C71 N11 C74 -18(4) . . . . ?
C68 C71 N11 C74 -179.9(15) . . . . ?
C75 C74 N11 C71 -172.2(18) . . . . ?
C73 C74 N11 C71 16(3) . . . . ?
C80 C81 N13 N14 -169(2) . . . . ?
C82 C81 N13 N14 14(3) . . . . ?
C81 N13 N14 C84 177.0(12) . . . . ?
C85 C84 N14 N13 9(4) . . . . ?
C89 C84 N14 N13 174(2) . . . . ?
C96 C95 N15 N16 12.5(18) . . . . ?
C94 C95 N15 N16 -167.0(12) . . . . ?
C95 N15 N16 C98 177.1(10) . . . . ?
C103 C98 N16 N15 8.6(19) . . . . ?
C99 C98 N16 N15 -170.7(12) . . . . ?
O4 C31 O3 Zn2 4.0(18) . . . . ?
C28 C31 O3 Zn2 -178.8(8) . . . . ?
O3 C31 O4 Zn1 4.1(17) . . . . ?
C28 C31 O4 Zn1 -173.0(8) . . . . ?
O6 C38 O5 Zn2 26(2) . . . 3_455 ?
C35 C38 O5 Zn2 -167.6(10) . . . 3_455 ?
O5 C38 O6 Zn1 -8.9(18) . . . 3_455 ?
C35 C38 O6 Zn1 -175.7(8) . . . 3_455 ?
O8 C43 O7 Zn2 20(2) . . . . ?
C42 C43 O7 Zn2 -168.5(9) . . . . ?
O7 C43 O8 Zn1 -9.0(18) . . . . ?
C42 C43 O8 Zn1 179.8(8) . . . . ?
O10 C52 O9 Zn2 16(2) . . . 3 ?
C49 C52 O9 Zn2 -165.3(10) . . . 3 ?
O9 C52 O10 Zn1 -3(2) . . . 3 ?
C49 C52 O10 Zn1 179.1(8) . . . 3 ?
O14 C77 O13 Zn4 12.1(18) . . . . ?
C78 C77 O13 Zn4 -164.7(7) . . . . ?
O13 C77 O14 Zn3 8.2(17) . . . . ?
C78 C77 O14 Zn3 -175.1(7) . . . . ?
O16 C90 O15 Zn4 16.2(19) . . . 3 ?
C87 C90 O15 Zn4 -163.4(8) . . . 3 ?
O15 C90 O16 Zn3 2.4(18) . . . 3 ?
C87 C90 O16 Zn3 -178.0(8) . . . 3 ?
O18 C91 O17 Zn4 3.7(17) . . . . ?
C92 C91 O17 Zn4 -176.9(7) . . . . ?
O17 C91 O18 Zn3 14.0(18) . . . . ?
C92 C91 O18 Zn3 -165.4(7) . . . . ?
O20 C104 O19 Zn4 11.2(17) . . . 3_545 ?
C101 C104 O19 Zn4 -168.8(7) . . . 3_545 ?
O19 C104 O20 Zn3 10.1(17) . . . 3_545 ?
C101 C104 O20 Zn3 -169.9(7) . . . 3_545 ?
C5 N1 Zn1 O6 -174.2(9) . . . 3_545 ?
C1 N1 Zn1 O6 12.2(8) . . . 3_545 ?
C5 N1 Zn1 O8 94.2(9) . . . . ?
C1 N1 Zn1 O8 -79.4(8) . . . . ?
C5 N1 Zn1 O10 -86.9(9) . . . 3_445 ?
C1 N1 Zn1 O10 99.5(8) . . . 3_445 ?
C5 N1 Zn1 O4 3.8(9) . . . . ?
C1 N1 Zn1 O4 -169.9(8) . . . . ?
C5 N1 Zn1 Zn2 -105(3) . . . . ?
C1 N1 Zn1 Zn2 81(3) . . . . ?
C43 O8 Zn1 N1 177.2(9) . . . . ?
C43 O8 Zn1 O6 77.7(10) . . . 3_545 ?
C43 O8 Zn1 O10 0.2(15) . . . 3_445 ?
C43 O8 Zn1 O4 -80.0(9) . . . . ?
C43 O8 Zn1 Zn2 -1.6(9) . . . . ?
C31 O4 Zn1 N1 177.1(9) . . . . ?
C31 O4 Zn1 O6 -8.2(16) . . . 3_545 ?
C31 O4 Zn1 O8 74.2(10) . . . . ?
C31 O4 Zn1 O10 -83.4(10) . . . 3_445 ?
C31 O4 Zn1 Zn2 -6.3(9) . . . . ?
C31 O3 Zn2 O5 9(2) . . . 3_545 ?
C31 O3 Zn2 O9 74.0(11) . . . 3_445 ?
C31 O3 Zn2 N4 -179(5) . . . 6_565 ?
C31 O3 Zn2 O7 -84.1(11) . . . . ?
C31 O3 Zn2 Zn1 -6.3(10) . . . . ?
C43 O7 Zn2 O5 -92.5(12) . . . 3_545 ?
C43 O7 Zn2 O3 65.9(12) . . . . ?
C43 O7 Zn2 O9 -13(2) . . . 3_445 ?
C43 O7 Zn2 N4 169(4) . . . 6_565 ?
C43 O7 Zn2 Zn1 -14.8(11) . . . . ?
N1 Zn1 Zn2 O5 -59(3) . . . 3_545 ?
O6 Zn1 Zn2 O5 9.9(5) 3_545 . . 3_545 ?
O8 Zn1 Zn2 O5 101.1(5) . . . 3_545 ?
O10 Zn1 Zn2 O5 -78.2(5) 3_445 . . 3_545 ?
O4 Zn1 Zn2 O5 -169.3(5) . . . 3_545 ?
N1 Zn1 Zn2 O3 115(3) . . . . ?
O6 Zn1 Zn2 O3 -175.9(4) 3_545 . . . ?
O8 Zn1 Zn2 O3 -84.7(4) . . . . ?
O10 Zn1 Zn2 O3 96.1(4) 3_445 . . . ?
O4 Zn1 Zn2 O3 4.9(4) . . . . ?
N1 Zn1 Zn2 O9 27(3) . . . 3_445 ?
O6 Zn1 Zn2 O9 96.0(5) 3_545 . . 3_445 ?
O8 Zn1 Zn2 O9 -172.8(5) . . . 3_445 ?
O10 Zn1 Zn2 O9 7.9(4) 3_445 . . 3_445 ?
O4 Zn1 Zn2 O9 -83.3(5) . . . 3_445 ?
N1 Zn1 Zn2 N4 -125(27) . . . 6_565 ?
O6 Zn1 Zn2 N4 -56(27) 3_545 . . 6_565 ?
O8 Zn1 Zn2 N4 35(27) . . . 6_565 ?
O10 Zn1 Zn2 N4 -144(27) 3_445 . . 6_565 ?
O4 Zn1 Zn2 N4 125(27) . . . 6_565 ?
N1 Zn1 Zn2 O7 -154(3) . . . . ?
O6 Zn1 Zn2 O7 -84.7(5) 3_545 . . . ?
O8 Zn1 Zn2 O7 6.5(4) . . . . ?
O10 Zn1 Zn2 O7 -172.8(4) 3_445 . . . ?
O4 Zn1 Zn2 O7 96.0(5) . . . . ?
C53 N9 Zn3 O14 167.2(10) . . . . ?
C57 N9 Zn3 O14 -27.9(9) . . . . ?
C53 N9 Zn3 O16 -11.6(11) . . . 3_445 ?
C57 N9 Zn3 O16 153.3(8) . . . 3_445 ?
C53 N9 Zn3 O18 -99.5(11) . . . . ?
C57 N9 Zn3 O18 65.4(8) . . . . ?
C53 N9 Zn3 O20 75.9(11) . . . 3_455 ?
C57 N9 Zn3 O20 -119.2(8) . . . 3_455 ?
C53 N9 Zn3 Zn4 -9(7) . . . . ?
C57 N9 Zn3 Zn4 156(6) . . . . ?
C77 O14 Zn3 N9 165.5(10) . . . . ?
C77 O14 Zn3 O16 -18.3(17) . . . 3_445 ?
C77 O14 Zn3 O18 61.1(10) . . . . ?
C77 O14 Zn3 O20 -92.2(10) . . . 3_455 ?
C77 O14 Zn3 Zn4 -14.7(9) . . . . ?
C91 O18 Zn3 N9 161.7(10) . . . . ?
C91 O18 Zn3 O14 -95.7(10) . . . . ?
C91 O18 Zn3 O16 65.4(10) . . . 3_445 ?
C91 O18 Zn3 O20 -8.2(15) . . . 3_455 ?
C91 O18 Zn3 Zn4 -16.1(9) . . . . ?
C77 O13 Zn4 N12 163(4) . . . 6_565 ?
C77 O13 Zn4 O19 62.9(11) . . . 3_455 ?
C77 O13 Zn4 O17 -97.4(11) . . . . ?
C77 O13 Zn4 O15 -16.3(15) . . . 3_445 ?
C77 O13 Zn4 Zn3 -16.6(10) . . . . ?
C91 O17 Zn4 N12 166(4) . . . 6_565 ?
C91 O17 Zn4 O19 -14.9(17) . . . 3_455 ?
C91 O17 Zn4 O13 65.3(10) . . . . ?
C91 O17 Zn4 O15 -87.2(10) . . . 3_445 ?
C91 O17 Zn4 Zn3 -10.9(9) . . . . ?
N9 Zn3 Zn4 N12 170(72) . . . 6_565 ?
O14 Zn3 Zn4 N12 -6(72) . . . 6_565 ?
O16 Zn3 Zn4 N12 173(72) 3_445 . . 6_565 ?
O18 Zn3 Zn4 N12 -99(72) . . . 6_565 ?
O20 Zn3 Zn4 N12 85(72) 3_455 . . 6_565 ?
N9 Zn3 Zn4 O19 98(7) . . . 3_455 ?
O14 Zn3 Zn4 O19 -78.2(4) . . . 3_455 ?
O16 Zn3 Zn4 O19 100.6(4) 3_445 . . 3_455 ?
O18 Zn3 Zn4 O19 -171.0(4) . . . 3_455 ?
O20 Zn3 Zn4 O19 12.6(4) 3_455 . . 3_455 ?
N9 Zn3 Zn4 O13 -172(7) . . . . ?
O14 Zn3 Zn4 O13 11.7(4) . . . . ?
O16 Zn3 Zn4 O13 -169.5(4) 3_445 . . . ?
O18 Zn3 Zn4 O13 -81.1(4) . . . . ?
O20 Zn3 Zn4 O13 102.6(4) 3_455 . . . ?
N9 Zn3 Zn4 O17 -81(7) . . . . ?
O14 Zn3 Zn4 O17 103.2(4) . . . . ?
O16 Zn3 Zn4 O17 -78.1(4) 3_445 . . . ?
O18 Zn3 Zn4 O17 10.4(4) . . . . ?
O20 Zn3 Zn4 O17 -166.0(4) 3_455 . . . ?
N9 Zn3 Zn4 O15 8(7) . . . 3_445 ?
O14 Zn3 Zn4 O15 -168.1(4) . . . 3_445 ?
O16 Zn3 Zn4 O15 10.6(4) 3_445 . . 3_445 ?
O18 Zn3 Zn4 O15 99.1(4) . . . 3_445 ?
O20 Zn3 Zn4 O15 -77.3(4) 3_455 . . 3_445 ?

_diffrn_measured_fraction_theta_max 0.879
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.879
_refine_diff_density_max         6.550
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.254
_exptl_crystal_recrystallization_method 'Hydrothermal method '
_exptl_crystal_preparation       'Selective gas adsorption'
####################################################################### 
# 
# 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_140404lf25_0m
_audit_block_doi                 10.5517/cc1jgf4k
_database_code_depnum_ccdc_archive 'CCDC 1414038'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Zn4(AzDC)4(L)4(DMF)4.5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H104 N23 O24 Zn4'
_chemical_formula_weight         2898.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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   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                   16.8330(14)
_cell_length_b                   29.227(2)
_cell_length_c                   53.531(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.338(4)
_cell_angle_gamma                90.00
_cell_volume                     26175(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      20.36

_exptl_crystal_description       Flake
_exptl_crystal_colour            'orange '
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5956
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9234
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27947
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         0.77
_diffrn_reflns_theta_max         24.98
_reflns_number_total             10504
_reflns_number_gt                6620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.4300P)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         10504
_refine_ls_number_parameters     679
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.1719
_refine_ls_wR_factor_ref         0.5265
_refine_ls_wR_factor_gt          0.5027
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3342(19) 0.0921(6) 0.1539(4) 0.060(6) Uani 1 1 d U . .
C2 C -0.3757(15) 0.0919(5) 0.1807(3) 0.052(5) Uani 1 1 d U . .
C3 C -0.4586(10) 0.1014(3) 0.17636(17) 0.079(6) Uani 1 1 d U . .
H3 H -0.4826 0.1089 0.1604 0.095 Uiso 1 1 calc R . .
C4 C -0.5027(10) 0.0989(3) 0.19680(17) 0.165(13) Uani 1 1 d RU . .
H4 H -0.5571 0.1054 0.1947 0.198 Uiso 1 1 d R . .
C5 C -0.4654(10) 0.0868(3) 0.22034(17) 0.057(5) Uani 1 1 d RU . .
C6 C -0.3841(10) 0.0771(3) 0.22344(17) 0.065(6) Uani 1 1 d RU . .
H6 H -0.3592 0.0690 0.2392 0.078 Uiso 1 1 d R . .
C7 C -0.3400(10) 0.0795(3) 0.20299(17) 0.095(7) Uani 1 1 d RU . .
H7 H -0.2856 0.0730 0.2051 0.114 Uiso 1 1 d R . .
C8 C -0.2786(14) 0.0186(5) 0.0963(3) 0.054(5) Uani 1 1 d U . .
C9 C -0.3251(16) 0.0091(7) 0.0713(3) 0.073(6) Uani 1 1 d U . .
C10 C -0.3547(7) 0.0455(3) 0.05570(13) 0.063(5) Uani 1 1 d U . .
H10 H -0.3389 0.0753 0.0598 0.075 Uiso 1 1 calc R . .
C11 C -0.4074(7) 0.0373(3) 0.03431(13) 0.066(5) Uani 1 1 d RU . .
H11 H -0.4258 0.0614 0.0239 0.079 Uiso 1 1 d R . .
C12 C -0.4326(7) -0.0071(3) 0.02841(13) 0.058(5) Uani 1 1 d RU . .
C13 C -0.4051(7) -0.0432(3) 0.04390(13) 0.071(6) Uani 1 1 d RU . .
H13 H -0.4220 -0.0729 0.0400 0.085 Uiso 1 1 d R . .
C14 C -0.3524(7) -0.0350(3) 0.06529(13) 0.070(6) Uani 1 1 d RU . .
H14 H -0.3340 -0.0592 0.0757 0.084 Uiso 1 1 d R . .
C15 C 1.1327(15) -0.0699(5) 0.1012(2) 0.071(6) Uani 1 1 d DU . .
C16 C 1.1050(14) -0.0534(5) 0.0750(3) 0.054(5) Uani 1 1 d U . .
C17 C 1.1244(7) -0.0074(3) 0.07126(13) 0.070(6) Uani 1 1 d U . .
H17 H 1.1546 0.0090 0.0838 0.084 Uiso 1 1 calc R . .
C18 C 1.0977(7) 0.0132(3) 0.04846(13) 0.057(5) Uani 1 1 d RU . .
H18 H 1.1091 0.0438 0.0458 0.068 Uiso 1 1 d R . .
C19 C 1.0539(7) -0.0120(3) 0.02968(13) 0.084(7) Uani 1 1 d RU . .
C20 C 1.0368(7) -0.0578(3) 0.03370(13) 0.079(6) Uani 1 1 d RU . .
H20 H 1.0075 -0.0747 0.0211 0.095 Uiso 1 1 d R . .
C21 C 1.0635(7) -0.0784(3) 0.05650(13) 0.058(5) Uani 1 1 d RU . .
H21 H 1.0521 -0.1090 0.0592 0.069 Uiso 1 1 d R . .
C22 C 1.2475(17) -0.1495(6) 0.1616(4) 0.061(6) Uani 1 1 d U . .
C23 C 1.3115(15) -0.1492(5) 0.1850(3) 0.051(5) Uani 1 1 d U . .
C24 C 1.2884(9) -0.1367(3) 0.20723(17) 0.101(7) Uani 1 1 d U . .
H24 H 1.2359 -0.1284 0.2089 0.121 Uiso 1 1 calc R . .
C25 C 1.3471(9) -0.1369(3) 0.22765(17) 0.0618(16) Uani 1 1 d RU . .
H25 H 1.3342 -0.1288 0.2435 0.074 Uiso 1 1 d R . .
C26 C 1.4251(9) -0.1490(3) 0.22436(17) 0.0618(16) Uani 1 1 d RU . .
C27 C 1.4444(9) -0.1610(3) 0.20064(17) 0.163(12) Uani 1 1 d RU . .
H27 H 1.4966 -0.1692 0.1984 0.195 Uiso 1 1 d R . .
C28 C 1.3857(9) -0.1609(3) 0.18022(17) 0.092(7) Uani 1 1 d RU . .
H28 H 1.3986 -0.1689 0.1643 0.110 Uiso 1 1 d R . .
C29 C 0.7593(14) -0.0481(5) 0.1888(2) 0.049(5) Uani 1 1 d U . .
C30 C 0.9510(7) -0.0922(2) 0.12937(12) 0.019(4) Uani 1 1 d U . .
H30 H 0.9591 -0.0935 0.1125 0.023 Uiso 1 1 calc R . .
C31 C 0.8790(7) -0.0756(2) 0.13620(12) 0.059(5) Uani 1 1 d RU . .
H31 H 0.8395 -0.0656 0.1239 0.071 Uiso 1 1 d R . .
C32 C 0.8663(7) -0.0739(2) 0.16140(12) 0.081(7) Uani 1 1 d RU . .
C33 C 0.9254(7) -0.0888(2) 0.17977(12) 0.078(6) Uani 1 1 d RU . .
H33 H 0.9169 -0.0877 0.1966 0.093 Uiso 1 1 d R . .
C34 C 0.9973(7) -0.1054(2) 0.17294(12) 0.057(5) Uani 1 1 d RU . .
H34 H 1.0369 -0.1154 0.1852 0.069 Uiso 1 1 d R . .
C35 C 0.1754(14) -0.0065(5) 0.1889(2) 0.045(5) Uani 1 1 d U . .
C36 C -0.0491(3) 0.03914(11) 0.12634(5) 0.0618(16) Uani 1 1 d U . .
H36 H -0.0645 0.0451 0.1094 0.074 Uiso 1 1 calc R . .
C37 C 0.0266(3) 0.02164(11) 0.13385(5) 0.0618(16) Uani 1 1 d RU . .
H37 H 0.0616 0.0157 0.1220 0.074 Uiso 1 1 d R . .
C38 C 0.0500(3) 0.01305(11) 0.15914(5) 0.045(4) Uani 1 1 d RU . .
C39 C -0.0023(3) 0.02194(11) 0.17691(5) 0.104(8) Uani 1 1 d RU . .
H39 H 0.0133 0.0162 0.1938 0.125 Uiso 1 1 d R . .
C40 C -0.0780(3) 0.03943(11) 0.16940(5) 0.119(9) Uani 1 1 d RU . .
H40 H -0.1130 0.0454 0.1813 0.142 Uiso 1 1 d R . .
C41 C 0.2558(3) -0.01780(11) 0.18860(5) 0.057(5) Uani 1 1 d RU . .
C42 C 0.2912(3) -0.03212(11) 0.16768(5) 0.035(4) Uani 1 1 d RU . .
H42 H 0.2597 -0.0384 0.1527 0.042 Uiso 1 1 d R . .
C43 C 0.3737(3) -0.03701(11) 0.16915(5) 0.060(5) Uani 1 1 d RU . .
H43 H 0.3974 -0.0466 0.1552 0.072 Uiso 1 1 d R . .
C44 C 0.4209(3) -0.02757(11) 0.19155(5) 0.088(7) Uani 1 1 d RU . .
C45 C 0.3854(3) -0.01325(11) 0.21247(5) 0.053(5) Uani 1 1 d RU . .
H45 H 0.4170 -0.0069 0.2275 0.064 Uiso 1 1 d R . .
C46 C 0.3029(3) -0.00836(11) 0.21099(5) 0.040(5) Uani 1 1 d RU . .
H46 H 0.2792 0.0012 0.2250 0.047 Uiso 1 1 d R . .
C47 C 0.5144(3) -0.03001(11) 0.19121(5) 0.052(5) Uani 1 1 d RU . .
C48 C 0.5460(3) -0.02135(11) 0.16878(5) 0.044(5) Uani 1 1 d RU . .
H48 H 0.5129 -0.0114 0.1548 0.053 Uiso 1 1 d R . .
C49 C 0.6272(3) -0.02760(11) 0.16726(5) 0.051(5) Uani 1 1 d RU . .
H49 H 0.6484 -0.0218 0.1523 0.061 Uiso 1 1 d R . .
C50 C 0.6767(3) -0.04251(11) 0.18818(5) 0.035(4) Uani 1 1 d RU . .
C51 C 0.6451(3) -0.05116(11) 0.21062(5) 0.078(6) Uani 1 1 d RU . .
H51 H 0.6782 -0.0611 0.2246 0.093 Uiso 1 1 d R . .
C52 C 0.5639(3) -0.04491(11) 0.21213(5) 0.091(7) Uani 1 1 d RU . .
H52 H 0.5427 -0.0507 0.2271 0.109 Uiso 1 1 d R . .
C53 C -0.2032(3) 0.17528(11) 0.14200(5) 0.0618(16) Uani 1 1 d RU . .
H53 H -0.2327 0.1656 0.1547 0.074 Uiso 1 1 d R . .
C54 C -0.1910(3) 0.22172(11) 0.13830(5) 0.0618(16) Uani 1 1 d RU . .
H54 H -0.2123 0.2431 0.1486 0.074 Uiso 1 1 d R . .
C55 C -0.1470(3) 0.23618(11) 0.11927(5) 0.0618(16) Uani 1 1 d RU . .
C56 C -0.1152(3) 0.20421(11) 0.10393(5) 0.059(5) Uani 1 1 d RU . .
H56 H -0.0857 0.2139 0.0912 0.071 Uiso 1 1 d R . .
C57 C -0.1273(3) 0.15777(11) 0.10763(5) 0.114(8) Uani 1 1 d RU . .
H57 H -0.1060 0.1364 0.0974 0.136 Uiso 1 1 d R . .
C63 C -0.1593(3) 0.37810(11) 0.10091(5) 0.057(5) Uani 1 1 d RU . .
H63 H -0.2076 0.3624 0.0995 0.069 Uiso 1 1 d R . .
C64 C -0.0876(3) 0.35406(11) 0.10384(5) 0.177(8) Uani 1 1 d RU . .
C65 C -0.0154(3) 0.37755(11) 0.10597(5) 0.177(8) Uani 1 1 d RU . .
H65 H 0.0326 0.3615 0.1079 0.212 Uiso 1 1 d R . .
C66 C -0.0148(3) 0.42508(11) 0.10516(5) 0.050(5) Uani 1 1 d RU . .
H66 H 0.0335 0.4408 0.1066 0.060 Uiso 1 1 d R . .
C67 C -0.0865(3) 0.44912(11) 0.10223(5) 0.046(5) Uani 1 1 d RU . .
C68 C -0.1587(3) 0.42563(11) 0.10010(5) 0.101(8) Uani 1 1 d RU . .
H68 H -0.2067 0.4417 0.0981 0.121 Uiso 1 1 d R . .
C69 C -0.0712(15) 0.3017(11) 0.1049(7) 0.177(8) Uani 1 1 d DU . .
C71 C -0.1424(8) 0.5732(3) 0.11113(13) 0.081(7) Uani 1 1 d U . .
H71 H -0.1854 0.5895 0.1161 0.097 Uiso 1 1 calc R . .
C72 C -0.1458(8) 0.5258(3) 0.10946(13) 0.085(7) Uani 1 1 d RU . .
H72 H -0.1912 0.5103 0.1133 0.102 Uiso 1 1 d R . .
C73 C -0.0814(8) 0.5015(3) 0.10207(13) 0.103(8) Uani 1 1 d RU . .
C74 C -0.0135(8) 0.5246(3) 0.09635(13) 0.057(5) Uani 1 1 d RU . .
H74 H 0.0296 0.5083 0.0914 0.068 Uiso 1 1 d R . .
C75 C -0.0101(8) 0.5720(3) 0.09803(13) 0.052(5) Uani 1 1 d RU . .
H75 H 0.0353 0.5875 0.0942 0.063 Uiso 1 1 d R . .
C76 C -0.0745(8) 0.5963(3) 0.10542(13) 0.23(2) Uani 1 1 d RU . .
C77 C -0.0738(10) 0.6463(7) 0.1013(4) 0.090(7) Uani 1 1 d DU . .
N1 N -0.1732(11) 0.1424(4) 0.1262(2) 0.047(3) Uani 1 1 d U . .
N2 N -0.1358(12) 0.2830(5) 0.1175(2) 0.063(5) Uani 1 1 d DU . .
H2 H -0.1678 0.3013 0.1240 0.076 Uiso 1 1 calc R . .
N3 N -0.5178(16) 0.0867(6) 0.2408(3) 0.095(6) Uani 1 1 d U . .
N4 N -0.4747(15) -0.0182(5) 0.0036(3) 0.102(6) Uani 1 1 d U . .
N5 N -0.1012(11) 0.0477(4) 0.1439(2) 0.056(4) Uani 1 1 d U . .
N6 N 0.1288(12) -0.0060(4) 0.1652(2) 0.064(5) Uani 1 1 d U . .
H6A H 0.1499 -0.0186 0.1529 0.077 Uiso 1 1 calc R . .
N7 N 0.7997(9) -0.0581(3) 0.16574(17) 0.095(6) Uani 1 1 d U . .
H7A H 0.7700 -0.0513 0.1521 0.114 Uiso 1 1 calc R . .
N8 N 1.0098(9) -0.1065(3) 0.14733(17) 0.055(4) Uani 1 1 d RU . .
N9 N 1.5000 -0.1478(6) 0.2500 0.054(5) Uani 1 2 d SU . .
N10 N 1.0203(13) 0.0094(4) 0.0060(2) 0.060(5) Uani 1 1 d U . .
N12 N 0.0028(5) 0.66111(19) 0.11362(10) 0.069(5) Uani 1 1 d DU . .
H12 H 0.0377 0.6403 0.1180 0.082 Uiso 1 1 calc R . .
C58 C 0.1152(5) 0.76216(19) 0.14244(10) 0.038(3) Uani 1 1 d RU . .
H58 H 0.1582 0.7677 0.1545 0.046 Uiso 1 1 d R . .
C59 C 0.0898(5) 0.71756(19) 0.13732(10) 0.087(7) Uani 1 1 d RU . .
H59 H 0.1157 0.6933 0.1460 0.105 Uiso 1 1 d R . .
C60 C 0.0256(5) 0.70926(19) 0.11924(10) 0.055(5) Uani 1 1 d RU . .
C61 C -0.0132(5) 0.74557(19) 0.10629(10) 0.0618(16) Uani 1 1 d RU . .
H61 H -0.0561 0.7400 0.0942 0.074 Uiso 1 1 d R . .
C62 C 0.0123(5) 0.79017(19) 0.11142(10) 0.0618(16) Uani 1 1 d RU . .
H62 H -0.0137 0.8145 0.1028 0.074 Uiso 1 1 d R . .
N11 N 0.0764(5) 0.79846(19) 0.12949(10) 0.039(4) Uani 1 1 d RU . .
O1 O 0.8233(11) -0.0537(5) 0.2086(2) 0.089(5) Uani 1 1 d U . .
O2 O 0.1461(11) 0.0024(4) 0.20749(19) 0.082(4) Uani 1 1 d U . .
O3 O -0.2721(11) -0.0090(4) 0.1146(3) 0.085(5) Uani 1 1 d U . .
O4 O -0.2421(10) 0.0597(4) 0.09821(18) 0.066(4) Uani 1 1 d U . .
O5 O -0.3569(8) 0.1088(3) 0.13710(16) 0.034(3) Uani 1 1 d U . .
O6 O -0.2692(11) 0.0777(4) 0.15966(18) 0.051(4) Uani 1 1 d U . .
O7 O 1.2525(8) -0.1657(3) 0.14249(17) 0.043(3) Uani 1 1 d U . .
O8 O 1.1820(11) -0.1339(3) 0.16824(17) 0.055(4) Uani 1 1 d U . .
O9 O 1.1114(8) -0.1125(3) 0.10238(14) 0.039(3) Uani 1 1 d DU . .
O10 O 1.1604(9) -0.0475(3) 0.11884(15) 0.058(4) Uani 1 1 d DU . .
O11 O -0.0127(14) 0.2856(6) 0.0956(3) 0.121(6) Uani 1 1 d DU . .
O12 O -0.1553(11) 0.6675(4) 0.1049(2) 0.083(5) Uani 1 1 d U . .
Zn1 Zn 1.10967(15) -0.13605(5) 0.13635(3) 0.0368(10) Uani 1 1 d U . .
Zn2 Zn -0.20483(15) 0.07760(5) 0.13160(3) 0.0365(10) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O5 1.05(2) . ?
C1 O6 1.18(3) . ?
C1 C2 1.67(3) . ?
C2 C7 1.324(18) . ?
C2 C3 1.42(3) . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 N3 1.48(2) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.261(19) . ?
C8 O4 1.35(2) . ?
C8 C9 1.50(3) . ?
C9 C14 1.39(2) . ?
C9 C10 1.41(2) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 N4 1.47(2) . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O10 1.200(9) . ?
C15 O9 1.298(16) . ?
C15 C16 1.51(2) . ?
C16 C21 1.361(19) . ?
C16 C17 1.402(19) . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 N10 1.469(16) . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O7 1.14(2) . ?
C22 O8 1.28(3) . ?
C22 C23 1.56(3) . ?
C22 Zn1 2.58(3) . ?
C23 C24 1.341(18) . ?
C23 C28 1.35(3) . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 N9 1.759(12) . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C50 1.40(2) . ?
C29 O1 1.44(2) . ?
C29 N7 1.502(19) . ?
C30 N8 1.368(15) . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 N7 1.257(17) . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 N8 1.410(12) . ?
C34 H34 0.9300 . ?
C35 O2 1.189(18) . ?
C35 C41 1.39(2) . ?
C35 N6 1.42(2) . ?
C36 N5 1.377(16) . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 N6 1.442(19) . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 N5 1.399(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 C47 1.5776 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 N1 1.410(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 N2 1.386(14) . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9300 . ?
C57 N1 1.398(14) . ?
C57 H57 0.9300 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 C69 1.55(3) . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 C73 1.533(9) . ?
C68 H68 0.9300 . ?
C69 O11 1.245(10) . ?
C69 N2 1.450(10) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 H71 0.9300 . ?
C72 C73 1.3900 . ?
C72 H72 0.9300 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75 0.9300 . ?
C76 C77 1.48(2) . ?
C77 N12 1.449(10) . ?
C77 O12 1.54(2) . ?
N1 Zn2 1.997(12) . ?
N2 H2 0.8600 . ?
N3 N3 1.10(3) 2_455 ?
N4 N4 1.39(4) 5_455 ?
N5 Zn2 1.997(17) . ?
N6 H6A 0.8600 . ?
N7 H7A 0.8600 . ?
N8 Zn1 2.033(14) . ?
N9 C26 1.759(12) 2_855 ?
N10 N10 1.04(3) 5_755 ?
N12 C60 1.4809 . ?
N12 H12 0.8600 . ?
C58 C59 1.3900 . ?
C58 N11 1.3900 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 N11 1.3900 . ?
C62 H62 0.9300 . ?
N11 Zn1 2.016(6) 1_465 ?
O4 Zn2 1.901(11) . ?
O6 Zn2 1.946(12) . ?
O8 Zn1 1.986(12) . ?
O9 Zn1 1.947(8) . ?
Zn1 N11 2.016(6) 1_645 ?

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 C1 O6 129(3) . . ?
O5 C1 C2 126(3) . . ?
O6 C1 C2 103.7(17) . . ?
C7 C2 C3 122.9(16) . . ?
C7 C2 C1 125.8(19) . . ?
C3 C2 C1 110.8(15) . . ?
C4 C3 C2 117.5(7) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 N3 124.9(10) . . ?
C4 C5 N3 115.1(10) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 119.6(11) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 120.8(17) . . ?
O3 C8 C9 124.4(17) . . ?
O4 C8 C9 114.8(14) . . ?
C14 C9 C10 118.4(16) . . ?
C14 C9 C8 120.2(14) . . ?
C10 C9 C8 120.2(14) . . ?
C11 C10 C9 120.5(9) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 N4 121.0(7) . . ?
C13 C12 N4 117.8(7) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 121.0(9) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 119.0 . . ?
O10 C15 O9 124.8(13) . . ?
O10 C15 C16 127.5(14) . . ?
O9 C15 C16 107.1(11) . . ?
C21 C16 C17 121.2(13) . . ?
C21 C16 C15 125.9(14) . . ?
C17 C16 C15 112.9(13) . . ?
C16 C17 C18 118.9(8) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 N10 118.5(6) . . ?
C18 C19 N10 121.4(6) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.8(7) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.0 . . ?
O7 C22 O8 123(2) . . ?
O7 C22 C23 128(3) . . ?
O8 C22 C23 108.2(17) . . ?
O7 C22 Zn1 75.3(15) . . ?
O8 C22 Zn1 48.7(11) . . ?
C23 C22 Zn1 156.9(17) . . ?
C24 C23 C28 127.2(17) . . ?
C24 C23 C22 118(2) . . ?
C28 C23 C22 114.6(15) . . ?
C23 C24 C25 116.4(11) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 N9 120.1(5) . . ?
C27 C26 N9 119.9(4) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C23 C28 C27 116.3(8) . . ?
C23 C28 H28 123.7 . . ?
C27 C28 H28 120.0 . . ?
C50 C29 O1 133.9(12) . . ?
C50 C29 N7 123.0(12) . . ?
O1 C29 N7 102.4(16) . . ?
N8 C30 C31 120.4(6) . . ?
N8 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N7 C32 C33 124.6(5) . . ?
N7 C32 C31 115.4(5) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 N8 119.4(7) . . ?
C33 C34 H34 120.0 . . ?
N8 C34 H34 120.6 . . ?
O2 C35 C41 123.6(15) . . ?
O2 C35 N6 121(2) . . ?
C41 C35 N6 115.8(12) . . ?
N5 C36 C37 120.1(6) . . ?
N5 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 N6 123.7(5) . . ?
C37 C38 N6 116.2(5) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 N5 119.6(8) . . ?
C39 C40 H40 120.0 . . ?
N5 C40 H40 120.4 . . ?
C35 C41 C42 125.6(5) . . ?
C35 C41 C46 114.0(5) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C47 122.7 . . ?
C43 C44 C47 117.1 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C47 C48 120.0 . . ?
C52 C47 C44 121.0 . . ?
C48 C47 C44 118.7 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C29 C50 C49 124.2(5) . . ?
C29 C50 C51 115.8(5) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C54 C53 N1 120.8(5) . . ?
C54 C53 H53 120.0 . . ?
N1 C53 H53 119.2 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
N2 C55 C54 116.0(6) . . ?
N2 C55 C56 124.0(6) . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 N1 121.1(5) . . ?
C56 C57 H57 120.0 . . ?
N1 C57 H57 118.9 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 H63 120.0 . . ?
C68 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C69 109.5(9) . . ?
C63 C64 C69 130.5(9) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C73 122.8(5) . . ?
C66 C67 C73 117.2(5) . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
O11 C69 N2 135(3) . . ?
O11 C69 C64 120.3(19) . . ?
N2 C69 C64 104.4(16) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 H71 120.0 . . ?
C76 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C67 117.6(5) . . ?
C74 C73 C67 122.3(5) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 C77 116.3(10) . . ?
C71 C76 C77 122.2(9) . . ?
N12 C77 C76 104.3(13) . . ?
N12 C77 O12 125.7(16) . . ?
C76 C77 O12 111.0(13) . . ?
C53 N1 C57 118.0(8) . . ?
C53 N1 Zn2 116.1(8) . . ?
C57 N1 Zn2 125.8(7) . . ?
C55 N2 C69 121.3(19) . . ?
C55 N2 H2 119.4 . . ?
C69 N2 H2 119.4 . . ?
N3 N3 C5 111(3) 2_455 . ?
N4 N4 C12 107.7(17) 5_455 . ?
C36 N5 C40 120.3(13) . . ?
C36 N5 Zn2 117.0(7) . . ?
C40 N5 Zn2 122.4(10) . . ?
C35 N6 C38 127.5(13) . . ?
C35 N6 H6A 116.2 . . ?
C38 N6 H6A 116.2 . . ?
C32 N7 C29 135.8(12) . . ?
C32 N7 H7A 112.1 . . ?
C29 N7 H7A 112.1 . . ?
C30 N8 C34 120.2(12) . . ?
C30 N8 Zn1 119.0(7) . . ?
C34 N8 Zn1 120.5(8) . . ?
C26 N9 C26 177.7(12) . 2_855 ?
N10 N10 C19 118.2(19) 5_755 . ?
C77 N12 C60 125.0(9) . . ?
C77 N12 H12 117.5 . . ?
C60 N12 H12 117.5 . . ?
C59 C58 N11 120.0 . . ?
C59 C58 H58 120.0 . . ?
N11 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 N12 118.1 . . ?
C61 C60 N12 121.8 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 N11 120.0 . . ?
C61 C62 H62 120.0 . . ?
N11 C62 H62 120.0 . . ?
C62 N11 C58 120.0 . . ?
C62 N11 Zn1 118.1(2) . 1_465 ?
C58 N11 Zn1 121.9(2) . 1_465 ?
C8 O4 Zn2 114.5(9) . . ?
C1 O6 Zn2 112.1(13) . . ?
C22 O8 Zn1 102.3(11) . . ?
C15 O9 Zn1 114.6(7) . . ?
O9 Zn1 O8 136.1(5) . . ?
O9 Zn1 N11 101.4(3) . 1_645 ?
O8 Zn1 N11 108.6(3) . 1_645 ?
O9 Zn1 N8 102.6(4) . . ?
O8 Zn1 N8 100.7(6) . . ?
N11 Zn1 N8 103.5(4) 1_645 . ?
O9 Zn1 C22 115.9(6) . . ?
O8 Zn1 C22 29.0(5) . . ?
N11 Zn1 C22 99.6(5) 1_645 . ?
N8 Zn1 C22 129.6(6) . . ?
O4 Zn2 O6 124.9(7) . . ?
O4 Zn2 N1 100.9(5) . . ?
O6 Zn2 N1 106.9(5) . . ?
O4 Zn2 N5 112.0(6) . . ?
O6 Zn2 N5 106.7(6) . . ?
N1 Zn2 N5 103.1(7) . . ?

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
O5 C1 C2 C7 -165(2) . . . . ?
O6 C1 C2 C7 2(2) . . . . ?
O5 C1 C2 C3 23(3) . . . . ?
O6 C1 C2 C3 -170.6(15) . . . . ?
C7 C2 C3 C4 2.4(18) . . . . ?
C1 C2 C3 C4 175.2(8) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 N3 178.2(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N3 C5 C6 C7 -178.0(9) . . . . ?
C3 C2 C7 C6 -2.5(19) . . . . ?
C1 C2 C7 C6 -174.1(12) . . . . ?
C5 C6 C7 C2 1.2(9) . . . . ?
O3 C8 C9 C14 -12(3) . . . . ?
O4 C8 C9 C14 167.6(18) . . . . ?
O3 C8 C9 C10 156(2) . . . . ?
O4 C8 C9 C10 -25(3) . . . . ?
C14 C9 C10 C11 -3(2) . . . . ?
C8 C9 C10 C11 -170.5(15) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N4 -167.5(12) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
N4 C12 C13 C14 167.9(12) . . . . ?
C12 C13 C14 C9 -1.4(12) . . . . ?
C10 C9 C14 C13 3(2) . . . . ?
C8 C9 C14 C13 170.5(15) . . . . ?
O10 C15 C16 C21 -170(2) . . . . ?
O9 C15 C16 C21 2(3) . . . . ?
O10 C15 C16 C17 8(4) . . . . ?
O9 C15 C16 C17 180.0(16) . . . . ?
C21 C16 C17 C18 3(2) . . . . ?
C15 C16 C17 C18 -175.7(13) . . . . ?
C16 C17 C18 C19 -1.3(11) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 N10 175.9(11) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
N10 C19 C20 C21 -176.1(10) . . . . ?
C17 C16 C21 C20 -3(2) . . . . ?
C15 C16 C21 C20 175.5(17) . . . . ?
C19 C20 C21 C16 1.3(11) . . . . ?
O7 C22 C23 C24 -166.4(17) . . . . ?
O8 C22 C23 C24 4(2) . . . . ?
Zn1 C22 C23 C24 5(4) . . . . ?
O7 C22 C23 C28 15(2) . . . . ?
O8 C22 C23 C28 -174.1(13) . . . . ?
Zn1 C22 C23 C28 -173(2) . . . . ?
C28 C23 C24 C25 -1.8(18) . . . . ?
C22 C23 C24 C25 -179.9(9) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 N9 178.4(7) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
N9 C26 C27 C28 -178.4(7) . . . . ?
C24 C23 C28 C27 1.8(18) . . . . ?
C22 C23 C28 C27 179.9(9) . . . . ?
C26 C27 C28 C23 -0.8(8) . . . . ?
N8 C30 C31 C32 -0.6(6) . . . . ?
C30 C31 C32 N7 179.5(6) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
N7 C32 C33 C34 -179.5(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N8 0.6(6) . . . . ?
N5 C36 C37 C38 -0.5(7) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 N6 178.7(6) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
N6 C38 C39 C40 -178.6(7) . . . . ?
C38 C39 C40 N5 0.5(7) . . . . ?
O2 C35 C41 C42 174.3(11) . . . . ?
N6 C35 C41 C42 -5.8(16) . . . . ?
O2 C35 C41 C46 -13.2(17) . . . . ?
N6 C35 C41 C46 166.8(9) . . . . ?
C35 C41 C42 C43 172.2(8) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C47 -175.2 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C47 C44 C45 C46 174.9 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C35 C41 C46 C45 -173.0(7) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C45 C44 C47 C52 39.0 . . . . ?
C43 C44 C47 C52 -145.9 . . . . ?
C45 C44 C47 C48 -147.3 . . . . ?
C43 C44 C47 C48 27.7 . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C44 C47 C48 C49 -173.7 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
O1 C29 C50 C49 165.1(13) . . . . ?
N7 C29 C50 C49 -26.5(16) . . . . ?
O1 C29 C50 C51 -13(2) . . . . ?
N7 C29 C50 C51 155.9(9) . . . . ?
C48 C49 C50 C29 -177.5(8) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C29 C50 C51 C52 177.7(7) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C44 C47 C52 C51 173.5 . . . . ?
N1 C53 C54 C55 -1.8(8) . . . . ?
C53 C54 C55 N2 -178.0(8) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
N2 C55 C56 C57 177.8(9) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 N1 1.8(8) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C68 C63 C64 C69 -178.8(17) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C69 C64 C65 C66 179.0(13) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C73 178.7(3) . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C73 C67 C68 C63 -178.6(3) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C65 C64 C69 O11 -34(4) . . . . ?
C63 C64 C69 O11 144(2) . . . . ?
C65 C64 C69 N2 146.3(17) . . . . ?
C63 C64 C69 N2 -35(3) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C67 176.1(4) . . . . ?
C68 C67 C73 C72 24.5(3) . . . . ?
C66 C67 C73 C72 -154.12(12) . . . . ?
C68 C67 C73 C74 -159.45(12) . . . . ?
C66 C67 C73 C74 21.9(3) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C67 C73 C74 C75 -175.9(4) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C74 C75 C76 C77 -166.6(8) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C71 C76 C77 165.8(9) . . . . ?
C75 C76 C77 N12 -54.1(14) . . . . ?
C71 C76 C77 N12 139.6(8) . . . . ?
C75 C76 C77 O12 168.0(9) . . . . ?
C71 C76 C77 O12 1.7(16) . . . . ?
C54 C53 N1 C57 3.4(15) . . . . ?
C54 C53 N1 Zn2 -174.0(4) . . . . ?
C56 C57 N1 C53 -3.5(15) . . . . ?
C56 C57 N1 Zn2 173.7(6) . . . . ?
C54 C55 N2 C69 159(2) . . . . ?
C56 C55 N2 C69 -19(3) . . . . ?
O11 C69 N2 C55 -7(6) . . . . ?
C64 C69 N2 C55 172.2(13) . . . . ?
C6 C5 N3 N3 14.5(8) . . . 2_455 ?
C4 C5 N3 N3 -163.64(15) . . . 2_455 ?
C11 C12 N4 N4 -38(3) . . . 5_455 ?
C13 C12 N4 N4 154.3(19) . . . 5_455 ?
C37 C36 N5 C40 0.9(13) . . . . ?
C37 C36 N5 Zn2 175.0(4) . . . . ?
C39 C40 N5 C36 -0.9(13) . . . . ?
C39 C40 N5 Zn2 -174.7(5) . . . . ?
O2 C35 N6 C38 14(2) . . . . ?
C41 C35 N6 C38 -166.3(11) . . . . ?
C39 C38 N6 C35 -20.1(17) . . . . ?
C37 C38 N6 C35 161.3(12) . . . . ?
C33 C32 N7 C29 1.8(18) . . . . ?
C31 C32 N7 C29 -177.8(13) . . . . ?
C50 C29 N7 C32 -161.3(12) . . . . ?
O1 C29 N7 C32 10(2) . . . . ?
C31 C30 N8 C34 1.3(12) . . . . ?
C31 C30 N8 Zn1 174.3(3) . . . . ?
C33 C34 N8 C30 -1.2(12) . . . . ?
C33 C34 N8 Zn1 -174.2(4) . . . . ?
C25 C26 N9 C26 107.9(4) . . . 2_855 ?
C27 C26 N9 C26 -73.7(3) . . . 2_855 ?
C20 C19 N10 N10 7(3) . . . 5_755 ?
C18 C19 N10 N10 -169(2) . . . 5_755 ?
C76 C77 N12 C60 -167.0(7) . . . . ?
O12 C77 N12 C60 -37(2) . . . . ?
N11 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 N12 177.4 . . . . ?
C77 N12 C60 C59 161.2(11) . . . . ?
C77 N12 C60 C61 -21.4(11) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
N12 C60 C61 C62 -177.3 . . . . ?
C60 C61 C62 N11 0.0 . . . . ?
C61 C62 N11 C58 0.0 . . . . ?
C61 C62 N11 Zn1 -179.3(2) . . . 1_465 ?
C59 C58 N11 C62 0.0 . . . . ?
C59 C58 N11 Zn1 179.3(2) . . . 1_465 ?
O3 C8 O4 Zn2 -15(3) . . . . ?
C9 C8 O4 Zn2 166.1(14) . . . . ?
O5 C1 O6 Zn2 -10(3) . . . . ?
C2 C1 O6 Zn2 -176.7(8) . . . . ?
O7 C22 O8 Zn1 -10(2) . . . . ?
C23 C22 O8 Zn1 179.3(9) . . . . ?
O10 C15 O9 Zn1 11(3) . . . . ?
C16 C15 O9 Zn1 -161.5(13) . . . . ?
C15 O9 Zn1 O8 -46.4(17) . . . . ?
C15 O9 Zn1 N11 -179.1(15) . . . 1_645 ?
C15 O9 Zn1 N8 74.1(15) . . . . ?
C15 O9 Zn1 C22 -72.4(16) . . . . ?
C22 O8 Zn1 O9 -54.7(12) . . . . ?
C22 O8 Zn1 N11 75.8(11) . . . 1_645 ?
C22 O8 Zn1 N8 -175.9(10) . . . . ?
C30 N8 Zn1 O9 23.0(9) . . . . ?
C34 N8 Zn1 O9 -164.0(8) . . . . ?
C30 N8 Zn1 O8 165.5(8) . . . . ?
C34 N8 Zn1 O8 -21.5(9) . . . . ?
C30 N8 Zn1 N11 -82.2(8) . . . 1_645 ?
C34 N8 Zn1 N11 90.8(8) . . . 1_645 ?
C30 N8 Zn1 C22 162.9(8) . . . . ?
C34 N8 Zn1 C22 -24.1(11) . . . . ?
O7 C22 Zn1 O9 -47.2(11) . . . . ?
O8 C22 Zn1 O9 141.0(9) . . . . ?
C23 C22 Zn1 O9 139(3) . . . . ?
O7 C22 Zn1 O8 171.8(18) . . . . ?
C23 C22 Zn1 O8 -2(2) . . . . ?
O7 C22 Zn1 N11 60.5(10) . . . 1_645 ?
O8 C22 Zn1 N11 -111.3(10) . . . 1_645 ?
C23 C22 Zn1 N11 -113(3) . . . 1_645 ?
O7 C22 Zn1 N8 177.0(8) . . . . ?
O8 C22 Zn1 N8 5.3(13) . . . . ?
C23 C22 Zn1 N8 4(3) . . . . ?
C8 O4 Zn2 O6 -51.3(16) . . . . ?
C8 O4 Zn2 N1 -171.0(14) . . . . ?
C8 O4 Zn2 N5 80.0(15) . . . . ?
C1 O6 Zn2 O4 -42.0(16) . . . . ?
C1 O6 Zn2 N1 74.9(15) . . . . ?
C1 O6 Zn2 N5 -175.3(14) . . . . ?
C53 N1 Zn2 O4 129.9(10) . . . . ?
C57 N1 Zn2 O4 -47.3(13) . . . . ?
C53 N1 Zn2 O6 -2.0(12) . . . . ?
C57 N1 Zn2 O6 -179.2(11) . . . . ?
C53 N1 Zn2 N5 -114.2(10) . . . . ?
C57 N1 Zn2 N5 68.6(12) . . . . ?
C36 N5 Zn2 O4 33.1(11) . . . . ?
C40 N5 Zn2 O4 -153.0(9) . . . . ?
C36 N5 Zn2 O6 173.0(8) . . . . ?
C40 N5 Zn2 O6 -13.0(11) . . . . ?
C36 N5 Zn2 N1 -74.6(9) . . . . ?
C40 N5 Zn2 N1 99.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.457
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.457
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.139
_exptl_crystal_recrystallization_method 'Hydrothermal method '
_exptl_crystal_preparation       'Selective gas adsorption'
