# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1415618'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 Br4 O16 Zn3'
_chemical_formula_sum            'C32 H12 Br4 O16 Zn3'
_chemical_formula_weight         1168.17

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   20.892(10)
_cell_length_b                   24.470(11)
_cell_length_c                   25.238(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12902(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    496
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      20.99

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4496
_exptl_absorpt_coefficient_mu    3.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5308
_exptl_absorpt_correction_T_max  0.7132
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_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            49895
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         20.99
_reflns_number_total             6870
_reflns_number_gt                4153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1521P)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         6870
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.2071
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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
Br1 Br -0.18837(12) -0.41423(9) 0.06750(8) 0.1153(9) Uani 1 1 d . . .
Br2 Br -0.20046(7) -0.00043(6) -0.00981(6) 0.0589(5) Uani 1 1 d . . .
Br3 Br 0.22811(8) 0.24469(8) -0.13553(6) 0.0743(6) Uani 1 1 d . . .
Br4 Br -0.21991(10) 0.41054(8) 0.08519(7) 0.0898(7) Uani 1 1 d . . .
C1 C -0.1001(6) -0.3469(5) 0.1980(5) 0.036(3) Uani 1 1 d . . .
C2 C -0.0581(5) -0.3089(5) 0.1741(5) 0.029(3) Uani 1 1 d . . .
H2 H -0.0314 -0.2878 0.1954 0.035 Uiso 1 1 calc R . .
C3 C -0.0559(6) -0.3024(5) 0.1203(5) 0.030(3) Uani 1 1 d . . .
C4 C -0.0944(7) -0.3341(6) 0.0899(5) 0.052(4) Uani 1 1 d . . .
H4 H -0.0922 -0.3315 0.0531 0.062 Uiso 1 1 calc R . .
C5 C -0.1358(7) -0.3694(6) 0.1123(6) 0.054(4) Uani 1 1 d . . .
C6 C -0.1383(7) -0.3770(5) 0.1651(6) 0.048(4) Uani 1 1 d . . .
H6 H -0.1661 -0.4029 0.1792 0.058 Uiso 1 1 calc R . .
C7 C -0.1034(8) -0.3529(6) 0.2578(5) 0.046(4) Uani 1 1 d . . .
C8 C -0.0150(6) -0.2606(5) 0.0959(6) 0.037(3) Uani 1 1 d . . .
C9 C 0.1540(6) -0.2092(5) 0.0456(6) 0.030(3) Uani 1 1 d . . .
C10 C 0.1229(7) -0.1434(6) 0.2276(5) 0.040(4) Uani 1 1 d . . .
C11 C 0.0029(6) -0.0999(5) 0.0685(5) 0.031(3) Uani 1 1 d . . .
C12 C -0.0322(5) -0.0454(5) 0.0609(4) 0.022(3) Uani 1 1 d . . .
C13 C -0.0066(6) 0.0028(5) 0.0762(4) 0.024(3) Uani 1 1 d . . .
H13 H 0.0331 0.0036 0.0928 0.029 Uiso 1 1 calc R . .
C14 C -0.0385(6) 0.0496(5) 0.0671(5) 0.031(3) Uani 1 1 d . . .
C15 C -0.0940(6) 0.0483(6) 0.0411(5) 0.037(3) Uani 1 1 d . . .
H15 H -0.1152 0.0809 0.0340 0.045 Uiso 1 1 calc R . .
C16 C -0.1202(6) 0.0004(5) 0.0246(4) 0.024(3) Uani 1 1 d . . .
C17 C -0.0889(6) -0.0469(5) 0.0334(4) 0.030(3) Uani 1 1 d . . .
H17 H -0.1053 -0.0799 0.0211 0.035 Uiso 1 1 calc R . .
C18 C -0.0123(7) 0.1058(7) 0.0844(5) 0.041(4) Uani 1 1 d . . .
C19 C 0.1330(6) 0.2073(5) 0.0559(6) 0.035(3) Uani 1 1 d . . .
C20 C 0.1866(6) 0.2260(5) 0.0231(5) 0.029(3) Uani 1 1 d . . .
C21 C 0.2425(6) 0.2459(5) 0.0475(5) 0.040(4) Uani 1 1 d . . .
H21 H 0.2456 0.2456 0.0843 0.048 Uiso 1 1 calc R . .
C22 C 0.2918(6) 0.2657(5) 0.0182(5) 0.040(4) Uani 1 1 d . . .
C23 C 0.2849(6) 0.2654(5) -0.0358(6) 0.042(4) Uani 1 1 d . . .
H23 H 0.3172 0.2808 -0.0562 0.050 Uiso 1 1 calc R . .
C24 C 0.2327(6) 0.2433(5) -0.0615(5) 0.030(3) Uani 1 1 d . . .
C25 C 0.1841(6) 0.2259(5) -0.0314(5) 0.036(3) Uani 1 1 d . . .
H25 H 0.1472 0.2132 -0.0479 0.043 Uiso 1 1 calc R . .
C26 C -0.0353(6) 0.2658(5) 0.1097(5) 0.030(3) Uani 1 1 d . . .
C27 C -0.0814(6) 0.3047(5) 0.1352(5) 0.033(3) Uani 1 1 d . . .
C28 C -0.0816(6) 0.3108(5) 0.1911(5) 0.035(3) Uani 1 1 d . . .
H28 H -0.0544 0.2898 0.2120 0.042 Uiso 1 1 calc R . .
C29 C -0.1226(6) 0.3482(5) 0.2145(5) 0.036(3) Uani 1 1 d . . .
C30 C -0.1640(7) 0.3772(6) 0.1823(6) 0.054(4) Uani 1 1 d . . .
H30 H -0.1932 0.4015 0.1973 0.065 Uiso 1 1 calc R . .
C31 C -0.1623(6) 0.3705(5) 0.1289(5) 0.041(4) Uani 1 1 d . . .
C32 C -0.1222(6) 0.3344(5) 0.1042(5) 0.037(4) Uani 1 1 d . . .
H32 H -0.1227 0.3303 0.0676 0.045 Uiso 1 1 calc R . .
O1 O -0.1401(5) -0.3872(5) 0.2761(4) 0.076(4) Uani 1 1 d . . .
O2 O -0.0677(4) -0.3223(3) 0.2835(3) 0.042(2) Uani 1 1 d . . .
O3 O 0.0123(4) -0.2289(4) 0.1274(3) 0.043(2) Uani 1 1 d . . .
O4 O -0.0119(4) -0.2578(3) 0.0466(3) 0.042(2) Uani 1 1 d . . .
O5 O 0.1541(4) -0.2014(3) 0.0926(4) 0.040(2) Uani 1 1 d . . .
O6 O 0.1058(4) -0.1979(4) 0.0151(4) 0.053(3) Uani 1 1 d . . .
O7 O 0.0834(5) -0.1711(3) 0.2014(3) 0.044(2) Uani 1 1 d . . .
O8 O 0.1650(5) -0.1141(4) 0.2065(4) 0.069(3) Uani 1 1 d . . .
O9 O 0.0463(4) -0.1004(3) 0.1030(3) 0.037(2) Uani 1 1 d . . .
O10 O -0.0138(4) -0.1404(3) 0.0410(3) 0.041(2) Uani 1 1 d . . .
O11 O 0.0325(4) 0.1034(3) 0.1172(3) 0.039(2) Uani 1 1 d . . .
O12 O -0.0370(4) 0.1451(4) 0.0648(3) 0.036(2) Uani 1 1 d . . .
O13 O 0.1396(4) 0.1992(4) 0.1057(4) 0.045(2) Uani 1 1 d . . .
O14 O 0.0802(5) 0.1966(4) 0.0316(3) 0.049(3) Uani 1 1 d . . .
O15 O -0.0013(4) 0.2385(3) 0.1423(3) 0.043(2) Uani 1 1 d . . .
O16 O -0.0351(4) 0.2621(3) 0.0621(3) 0.044(2) Uani 1 1 d . . .
Zn1 Zn 0.05968(6) 0.17808(5) 0.13982(5) 0.0266(4) Uani 1 1 d . . .
Zn2 Zn 0.01187(11) -0.20145(10) -0.00860(9) 0.0911(8) Uani 1 1 d . . .
Zn3 Zn 0.07744(7) -0.17157(5) 0.12470(5) 0.0270(4) 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
Br1 C5 1.921(15) . ?
Br2 C16 1.889(12) . ?
Br3 C24 1.871(12) . ?
Br4 C31 1.905(12) . ?
C1 C6 1.369(17) . ?
C1 C2 1.413(16) . ?
C1 C7 1.518(17) . ?
C2 C3 1.367(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(18) . ?
C3 C8 1.468(17) . ?
C4 C5 1.346(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.346(18) . ?
C6 H6 0.9300 . ?
C7 O1 1.226(15) . ?
C7 O2 1.241(15) . ?
C8 O3 1.247(14) . ?
C8 O4 1.248(14) . ?
C9 O5 1.201(14) . ?
C9 O6 1.296(14) . ?
C9 C22 1.463(17) 7_655 ?
C10 O8 1.253(15) . ?
C10 O7 1.255(15) . ?
C10 C29 1.478(17) 4_545 ?
C11 O9 1.257(14) . ?
C11 O10 1.261(14) . ?
C11 C12 1.533(16) . ?
C12 C13 1.352(14) . ?
C12 C17 1.373(15) . ?
C13 C14 1.345(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.333(17) . ?
C14 C18 1.543(18) . ?
C15 C16 1.359(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.348(15) . ?
C17 H17 0.9300 . ?
C18 O12 1.200(16) . ?
C18 O11 1.248(15) . ?
C19 O13 1.280(15) . ?
C19 O14 1.290(14) . ?
C19 C20 1.465(17) . ?
C20 C25 1.376(16) . ?
C20 C21 1.407(16) . ?
C21 C22 1.358(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(17) . ?
C22 C9 1.463(17) 7_665 ?
C23 C24 1.380(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.338(16) . ?
C25 H25 0.9300 . ?
C26 O16 1.203(14) . ?
C26 O15 1.276(14) . ?
C26 C27 1.500(17) . ?
C27 C32 1.367(17) . ?
C27 C28 1.420(16) . ?
C28 C29 1.384(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(17) . ?
C29 C10 1.478(17) 4 ?
C30 C31 1.358(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(17) . ?
C32 H32 0.9300 . ?
O2 Zn1 1.943(8) 4_545 ?
O3 Zn3 1.957(9) . ?
O4 Zn2 2.023(9) . ?
O5 Zn3 1.938(8) . ?
O6 Zn2 2.054(10) . ?
O7 Zn3 1.941(8) . ?
O9 Zn3 1.937(8) . ?
O10 Zn2 2.020(9) . ?
O11 Zn1 1.997(8) . ?
O12 Zn2 2.046(9) 5 ?
O13 Zn1 1.949(8) . ?
O14 Zn2 2.012(10) 5 ?
O15 Zn1 1.953(9) . ?
O16 Zn2 2.064(9) 5 ?
Zn1 O2 1.943(8) 4 ?
Zn2 O14 2.012(10) 5 ?
Zn2 O12 2.046(9) 5 ?
Zn2 O16 2.064(9) 5 ?

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
C6 C1 C2 117.2(12) . . ?
C6 C1 C7 121.6(13) . . ?
C2 C1 C7 121.2(12) . . ?
C3 C2 C1 121.4(11) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 118.5(12) . . ?
C4 C3 C8 120.4(12) . . ?
C2 C3 C8 121.1(12) . . ?
C5 C4 C3 120.6(13) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 122.0(14) . . ?
C6 C5 Br1 118.7(12) . . ?
C4 C5 Br1 119.1(12) . . ?
C5 C6 C1 120.2(13) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 O2 126.3(13) . . ?
O1 C7 C1 118.1(14) . . ?
O2 C7 C1 115.6(12) . . ?
O3 C8 O4 125.3(12) . . ?
O3 C8 C3 115.6(12) . . ?
O4 C8 C3 119.1(12) . . ?
O5 C9 O6 123.7(12) . . ?
O5 C9 C22 122.1(12) . 7_655 ?
O6 C9 C22 114.2(13) . 7_655 ?
O8 C10 O7 123.2(13) . . ?
O8 C10 C29 120.2(13) . 4_545 ?
O7 C10 C29 116.2(13) . 4_545 ?
O9 C11 O10 124.9(11) . . ?
O9 C11 C12 116.2(11) . . ?
O10 C11 C12 118.9(11) . . ?
C13 C12 C17 120.6(11) . . ?
C13 C12 C11 122.2(11) . . ?
C17 C12 C11 117.0(11) . . ?
C14 C13 C12 119.9(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.7(12) . . ?
C15 C14 C18 118.0(12) . . ?
C13 C14 C18 122.3(12) . . ?
C14 C15 C16 121.4(12) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.7(11) . . ?
C17 C16 Br2 119.8(9) . . ?
C15 C16 Br2 120.5(10) . . ?
C16 C17 C12 118.6(11) . . ?
C16 C17 H17 120.7 . . ?
C12 C17 H17 120.7 . . ?
O12 C18 O11 129.3(14) . . ?
O12 C18 C14 116.4(12) . . ?
O11 C18 C14 114.3(13) . . ?
O13 C19 O14 121.9(11) . . ?
O13 C19 C20 121.4(12) . . ?
O14 C19 C20 116.6(12) . . ?
C25 C20 C21 118.0(11) . . ?
C25 C20 C19 122.4(12) . . ?
C21 C20 C19 119.7(11) . . ?
C22 C21 C20 121.0(11) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 117.5(12) . . ?
C21 C22 C9 118.7(12) . 7_665 ?
C23 C22 C9 123.6(13) . 7_665 ?
C22 C23 C24 123.5(12) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C25 C24 C23 117.2(12) . . ?
C25 C24 Br3 122.3(10) . . ?
C23 C24 Br3 120.2(10) . . ?
C24 C25 C20 122.6(12) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
O16 C26 O15 127.0(12) . . ?
O16 C26 C27 118.6(12) . . ?
O15 C26 C27 114.3(12) . . ?
C32 C27 C28 120.8(11) . . ?
C32 C27 C26 119.5(12) . . ?
C28 C27 C26 119.7(12) . . ?
C29 C28 C27 119.6(11) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 118.5(12) . . ?
C30 C29 C10 120.4(13) . 4 ?
C28 C29 C10 121.1(12) . 4 ?
C31 C30 C29 120.2(13) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 123.2(12) . . ?
C30 C31 Br4 119.6(10) . . ?
C32 C31 Br4 117.1(9) . . ?
C31 C32 C27 117.7(12) . . ?
C31 C32 H32 121.2 . . ?
C27 C32 H32 121.2 . . ?
C7 O2 Zn1 125.1(8) . 4_545 ?
C8 O3 Zn3 137.9(8) . . ?
C8 O4 Zn2 137.4(8) . . ?
C9 O5 Zn3 118.1(8) . . ?
C9 O6 Zn2 154.9(8) . . ?
C10 O7 Zn3 124.8(9) . . ?
C11 O9 Zn3 116.6(8) . . ?
C11 O10 Zn2 148.2(8) . . ?
C18 O11 Zn1 111.1(9) . . ?
C18 O12 Zn2 135.7(9) . 5 ?
C19 O13 Zn1 112.5(8) . . ?
C19 O14 Zn2 160.5(9) . 5 ?
C26 O15 Zn1 137.6(8) . . ?
C26 O16 Zn2 135.1(8) . 5 ?
O2 Zn1 O13 111.6(4) 4 . ?
O2 Zn1 O15 91.6(4) 4 . ?
O13 Zn1 O15 111.9(4) . . ?
O2 Zn1 O11 107.8(3) 4 . ?
O13 Zn1 O11 111.1(4) . . ?
O15 Zn1 O11 121.0(4) . . ?
O14 Zn2 O10 83.2(4) 5 . ?
O14 Zn2 O4 90.3(4) 5 . ?
O10 Zn2 O4 90.7(3) . . ?
O14 Zn2 O12 90.3(3) 5 5 ?
O10 Zn2 O12 90.0(3) . 5 ?
O4 Zn2 O12 179.1(4) . 5 ?
O14 Zn2 O6 174.2(4) 5 . ?
O10 Zn2 O6 92.4(4) . . ?
O4 Zn2 O6 93.6(4) . . ?
O12 Zn2 O6 85.9(3) 5 . ?
O14 Zn2 O16 94.5(4) 5 5 ?
O10 Zn2 O16 177.1(4) . 5 ?
O4 Zn2 O16 91.0(3) . 5 ?
O12 Zn2 O16 88.3(3) 5 5 ?
O6 Zn2 O16 89.8(4) . 5 ?
O9 Zn3 O5 119.9(4) . . ?
O9 Zn3 O7 107.3(4) . . ?
O5 Zn3 O7 111.5(4) . . ?
O9 Zn3 O3 114.9(4) . . ?
O5 Zn3 O3 108.6(4) . . ?
O7 Zn3 O3 90.9(4) . . ?

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
C6 C1 C2 C3 0.1(18) . . . . ?
C7 C1 C2 C3 -178.6(11) . . . . ?
C1 C2 C3 C4 -1.0(18) . . . . ?
C1 C2 C3 C8 176.3(11) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C8 C3 C4 C5 -174.5(13) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C3 C4 C5 Br1 -179.0(10) . . . . ?
C4 C5 C6 C1 3(2) . . . . ?
Br1 C5 C6 C1 178.0(11) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C7 C1 C6 C5 177.7(13) . . . . ?
C6 C1 C7 O1 2(2) . . . . ?
C2 C1 C7 O1 -179.0(13) . . . . ?
C6 C1 C7 O2 -178.0(13) . . . . ?
C2 C1 C7 O2 0.6(19) . . . . ?
C4 C3 C8 O3 171.1(12) . . . . ?
C2 C3 C8 O3 -6.2(18) . . . . ?
C4 C3 C8 O4 -6.3(19) . . . . ?
C2 C3 C8 O4 176.4(11) . . . . ?
O9 C11 C12 C13 21.2(16) . . . . ?
O10 C11 C12 C13 -160.0(11) . . . . ?
O9 C11 C12 C17 -164.7(11) . . . . ?
O10 C11 C12 C17 14.1(16) . . . . ?
C17 C12 C13 C14 4.0(17) . . . . ?
C11 C12 C13 C14 177.9(10) . . . . ?
C12 C13 C14 C15 -3.0(18) . . . . ?
C12 C13 C14 C18 178.9(10) . . . . ?
C13 C14 C15 C16 1.9(18) . . . . ?
C18 C14 C15 C16 -179.9(11) . . . . ?
C14 C15 C16 C17 -1.8(18) . . . . ?
C14 C15 C16 Br2 177.6(9) . . . . ?
C15 C16 C17 C12 2.7(17) . . . . ?
Br2 C16 C17 C12 -176.7(8) . . . . ?
C13 C12 C17 C16 -3.8(17) . . . . ?
C11 C12 C17 C16 -178.1(10) . . . . ?
C15 C14 C18 O12 -13.7(17) . . . . ?
C13 C14 C18 O12 164.4(11) . . . . ?
C15 C14 C18 O11 166.6(11) . . . . ?
C13 C14 C18 O11 -15.3(17) . . . . ?
O13 C19 C20 C25 168.2(11) . . . . ?
O14 C19 C20 C25 -7.8(18) . . . . ?
O13 C19 C20 C21 -13.1(18) . . . . ?
O14 C19 C20 C21 170.9(11) . . . . ?
C25 C20 C21 C22 1.6(19) . . . . ?
C19 C20 C21 C22 -177.1(12) . . . . ?
C20 C21 C22 C23 -0.1(19) . . . . ?
C20 C21 C22 C9 174.1(11) . . . 7_665 ?
C21 C22 C23 C24 -4(2) . . . . ?
C9 C22 C23 C24 -177.8(12) 7_665 . . . ?
C22 C23 C24 C25 6.1(19) . . . . ?
C22 C23 C24 Br3 -179.8(10) . . . . ?
C23 C24 C25 C20 -4.4(19) . . . . ?
Br3 C24 C25 C20 -178.3(9) . . . . ?
C21 C20 C25 C24 0.8(19) . . . . ?
C19 C20 C25 C24 179.5(12) . . . . ?
O16 C26 C27 C32 0.6(18) . . . . ?
O15 C26 C27 C32 -177.1(11) . . . . ?
O16 C26 C27 C28 -178.7(11) . . . . ?
O15 C26 C27 C28 3.7(16) . . . . ?
C32 C27 C28 C29 -1.5(18) . . . . ?
C26 C27 C28 C29 177.7(11) . . . . ?
C27 C28 C29 C30 2.3(19) . . . . ?
C27 C28 C29 C10 -178.4(11) . . . 4 ?
C28 C29 C30 C31 -3(2) . . . . ?
C10 C29 C30 C31 178.1(12) 4 . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C29 C30 C31 Br4 179.7(10) . . . . ?
C30 C31 C32 C27 -1(2) . . . . ?
Br4 C31 C32 C27 -178.9(9) . . . . ?
C28 C27 C32 C31 0.9(19) . . . . ?
C26 C27 C32 C31 -178.3(11) . . . . ?
O1 C7 O2 Zn1 1(2) . . . 4_545 ?
C1 C7 O2 Zn1 -178.2(8) . . . 4_545 ?
O4 C8 O3 Zn3 -11(2) . . . . ?
C3 C8 O3 Zn3 171.9(9) . . . . ?
O3 C8 O4 Zn2 -19(2) . . . . ?
C3 C8 O4 Zn2 158.2(9) . . . . ?
O6 C9 O5 Zn3 1.1(16) . . . . ?
C22 C9 O5 Zn3 -176.6(9) 7_655 . . . ?
O5 C9 O6 Zn2 -54(3) . . . . ?
C22 C9 O6 Zn2 123.6(19) 7_655 . . . ?
O8 C10 O7 Zn3 -2.8(19) . . . . ?
C29 C10 O7 Zn3 -175.8(8) 4_545 . . . ?
O10 C11 O9 Zn3 -12.5(16) . . . . ?
C12 C11 O9 Zn3 166.2(7) . . . . ?
O9 C11 O10 Zn2 -54(2) . . . . ?
C12 C11 O10 Zn2 127.6(13) . . . . ?
O12 C18 O11 Zn1 3.4(17) . . . . ?
C14 C18 O11 Zn1 -176.9(7) . . . . ?
O11 C18 O12 Zn2 73.2(18) . . . 5 ?
C14 C18 O12 Zn2 -106.4(13) . . . 5 ?
O14 C19 O13 Zn1 -7.0(15) . . . . ?
C20 C19 O13 Zn1 177.1(9) . . . . ?
O13 C19 O14 Zn2 69(3) . . . 5 ?
C20 C19 O14 Zn2 -115(2) . . . 5 ?
O16 C26 O15 Zn1 -5(2) . . . . ?
C27 C26 O15 Zn1 172.6(8) . . . . ?
O15 C26 O16 Zn2 25(2) . . . 5 ?
C27 C26 O16 Zn2 -152.4(9) . . . 5 ?
C19 O13 Zn1 O2 -170.5(8) . . . 4 ?
C19 O13 Zn1 O15 -69.5(9) . . . . ?
C19 O13 Zn1 O11 69.2(9) . . . . ?
C26 O15 Zn1 O2 -176.9(12) . . . 4 ?
C26 O15 Zn1 O13 69.0(13) . . . . ?
C26 O15 Zn1 O11 -65.0(13) . . . . ?
C18 O11 Zn1 O2 133.7(8) . . . 4 ?
C18 O11 Zn1 O13 -103.8(8) . . . . ?
C18 O11 Zn1 O15 30.5(9) . . . . ?
C11 O10 Zn2 O14 -155.8(16) . . . 5 ?
C11 O10 Zn2 O4 114.0(16) . . . . ?
C11 O10 Zn2 O12 -65.5(16) . . . 5 ?
C11 O10 Zn2 O6 20.4(16) . . . . ?
C11 O10 Zn2 O16 -118(7) . . . 5 ?
C8 O4 Zn2 O14 -110.5(13) . . . 5 ?
C8 O4 Zn2 O10 -27.3(13) . . . . ?
C8 O4 Zn2 O12 117(25) . . . 5 ?
C8 O4 Zn2 O6 65.2(13) . . . . ?
C8 O4 Zn2 O16 155.0(13) . . . 5 ?
C9 O6 Zn2 O14 125(3) . . . 5 ?
C9 O6 Zn2 O10 84(2) . . . . ?
C9 O6 Zn2 O4 -7(2) . . . . ?
C9 O6 Zn2 O12 174(2) . . . 5 ?
C9 O6 Zn2 O16 -98(2) . . . 5 ?
C11 O9 Zn3 O5 96.4(9) . . . . ?
C11 O9 Zn3 O7 -135.2(9) . . . . ?
C11 O9 Zn3 O3 -35.9(9) . . . . ?
C9 O5 Zn3 O9 -60.9(10) . . . . ?
C9 O5 Zn3 O7 172.6(8) . . . . ?
C9 O5 Zn3 O3 74.0(9) . . . . ?
C10 O7 Zn3 O9 -68.6(11) . . . . ?
C10 O7 Zn3 O5 64.6(11) . . . . ?
C10 O7 Zn3 O3 175.0(11) . . . . ?
C8 O3 Zn3 O9 81.8(13) . . . . ?
C8 O3 Zn3 O5 -55.6(14) . . . . ?
C8 O3 Zn3 O7 -168.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        20.99
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.196
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.156

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.016 -0.012 0.301 6843 2740 ' '
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1415619'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================


_vrf_PLAT430                     
;
PROBLEM: Short Inter D...A Contact  O15    ..  O16     ..       2.81 Ang. 
RESPONSE: The belong to the same carboxyl unit.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Zn2 (C12 H12 N2) (C8 H3 Br O4)2'
_chemical_formula_sum            'C28 H18 Br2 N2 O8 Zn2'
_chemical_formula_weight         801.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'

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

_cell_length_a                   14.0217(2)
_cell_length_b                   31.3444(5)
_cell_length_c                   27.9952(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12303.9(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    33127
_cell_measurement_theta_min      3.1490
_cell_measurement_theta_max      73.6690

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6304
_exptl_absorpt_coefficient_mu    5.395
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   'CrysAlis PRO'

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Agilent SuperNova diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 5.3262
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            53715
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         73.95
_reflns_number_total             12287
_reflns_number_gt                12145
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0296P)²+727.7375P] 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_abs_structure_details '5449 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_number_reflns         12287
_refine_ls_number_parameters     670
_refine_ls_number_restraints     599
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1373
_refine_ls_wR_factor_ref         0.3162
_refine_ls_wR_factor_gt          0.3158
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_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
Br1 Br 0.0665(4) 0.87100(12) 0.64848(12) 0.1060(17) Uani 1 1 d D . .
Br2 Br 0.4243(4) 0.62071(14) 0.66838(18) 0.1191(18) Uani 1 1 d D . .
Br3 Br 0.0279(3) 0.63231(12) 1.09010(13) 0.1037(16) Uani 1 1 d D . .
Br4 Br 0.3929(3) 0.88095(15) 1.08861(15) 0.1137(18) Uani 1 1 d D . .
Zn1 Zn 0.32902(14) 0.75073(8) 0.87676(9) 0.0275(5) Uani 1 1 d U . .
Zn2 Zn 0.11901(14) 0.75091(8) 0.87213(8) 0.0259(5) Uani 1 1 d U . .
Zn3 Zn -0.0115(2) 0.48992(7) 0.80238(8) 0.0388(7) Uani 1 1 d . . .
Zn4 Zn 0.45409(17) 0.50057(6) 0.94696(7) 0.0230(5) Uani 1 1 d . . .
O1 O 0.1426(8) 0.7838(4) 0.8120(5) 0.036(3) Uani 1 1 d DU . .
O2 O 0.2926(9) 0.8016(4) 0.8312(5) 0.041(3) Uani 1 1 d DU . .
O3 O 0.4166(11) 0.9390(4) 0.7778(4) 0.044(3) Uani 1 1 d DU . .
O4 O 0.3917(12) 0.9547(5) 0.7009(5) 0.053(4) Uani 1 1 d DU . .
O5 O 0.3122(9) 0.7132(4) 0.8168(5) 0.041(3) Uani 1 1 d DU . .
O6 O 0.1615(8) 0.6968(4) 0.8335(4) 0.034(3) Uani 1 1 d DU . .
O7 O 0.0678(10) 0.5436(4) 0.7886(4) 0.040(3) Uani 1 1 d DU . .
O8 O 0.1192(11) 0.5266(4) 0.7161(4) 0.043(3) Uani 1 1 d DU . .
O9 O 0.1398(10) 0.7175(5) 0.9311(5) 0.046(4) Uani 1 1 d DU . .
O10 O 0.2908(9) 0.6988(5) 0.9165(5) 0.050(4) Uani 1 1 d DU . .
O11 O 0.3707(10) 0.5518(4) 0.9697(4) 0.043(3) Uani 1 1 d DU . .
O12 O 0.3402(10) 0.5363(4) 1.0459(4) 0.037(3) Uani 1 1 d DU . .
O13 O 0.3030(9) 0.7892(4) 0.9306(5) 0.039(3) Uani 1 1 d DU . .
O14 O 0.1539(8) 0.8049(4) 0.9101(4) 0.032(3) Uani 1 1 d DU . .
O15 O 0.0396(9) 0.9480(4) 0.9635(4) 0.032(3) Uani 1 1 d DU . .
O16 O 0.0711(10) 0.9636(4) 1.0406(4) 0.037(3) Uani 1 1 d DU . .
C1 C 0.2168(8) 0.8050(3) 0.8073(3) 0.028(4) Uani 1 1 d DU . .
C2 C 0.2218(8) 0.8390(3) 0.7697(3) 0.051(5) Uani 1 1 d GDU . .
C3 C 0.2928(6) 0.8699(4) 0.7710(3) 0.048(5) Uani 1 1 d GDU . .
H3 H 0.3383 0.8697 0.7957 0.058 Uiso 1 1 calc R . .
C4 C 0.2965(6) 0.9012(3) 0.7359(4) 0.049(6) Uani 1 1 d GDU . .
C5 C 0.2292(8) 0.9016(3) 0.6994(3) 0.046(5) Uani 1 1 d GU . .
H5 H 0.2317 0.9227 0.6756 0.056 Uiso 1 1 calc R . .
C6 C 0.1583(6) 0.8706(4) 0.6981(3) 0.051(5) Uani 1 1 d GDU . .
C7 C 0.1546(6) 0.8393(3) 0.7332(4) 0.056(6) Uani 1 1 d GDU . .
H7 H 0.1066 0.8184 0.7323 0.067 Uiso 1 1 calc R . .
C8 C 0.3747(7) 0.9343(3) 0.7386(4) 0.045(5) Uani 1 1 d DU . .
C9 C 0.2393(7) 0.6909(3) 0.8128(3) 0.027(4) Uani 1 1 d DU . .
C10 C 0.2431(6) 0.6534(3) 0.7801(3) 0.025(3) Uani 1 1 d GDU . .
C11 C 0.1799(5) 0.6193(3) 0.7816(3) 0.041(5) Uani 1 1 d GDU . .
H11 H 0.1306 0.6188 0.8044 0.050 Uiso 1 1 calc R . .
C12 C 0.1895(6) 0.5857(3) 0.7495(3) 0.033(4) Uani 1 1 d GDU . .
C13 C 0.2624(8) 0.5863(3) 0.7159(3) 0.043(5) Uani 1 1 d GDU . .
H13 H 0.2690 0.5636 0.6942 0.052 Uiso 1 1 calc R . .
C14 C 0.3256(5) 0.6204(4) 0.7144(3) 0.065(7) Uani 1 1 d GDU . .
C15 C 0.3160(5) 0.6540(3) 0.7465(3) 0.044(5) Uani 1 1 d GDU . .
H15 H 0.3587 0.6771 0.7454 0.053 Uiso 1 1 calc R . .
C16 C 0.1196(7) 0.5495(3) 0.7526(4) 0.047(5) Uani 1 1 d DU . .
C17 C 0.2125(8) 0.6951(3) 0.9379(3) 0.036(4) Uani 1 1 d DU . .
C18 C 0.2020(7) 0.6610(3) 0.9753(3) 0.042(5) Uani 1 1 d GDU . .
C19 C 0.2666(5) 0.6274(3) 0.9745(3) 0.030(4) Uani 1 1 d GDU . .
H19 H 0.3147 0.6266 0.9511 0.036 Uiso 1 1 calc R . .
C20 C 0.2603(6) 0.5951(3) 1.0083(3) 0.046(5) Uani 1 1 d GDU . .
C21 C 0.1893(7) 0.5963(3) 1.0429(3) 0.053(6) Uani 1 1 d GDU . .
H21 H 0.1850 0.5744 1.0657 0.064 Uiso 1 1 calc R . .
C22 C 0.1246(5) 0.6299(4) 1.0437(3) 0.044(5) Uani 1 1 d GDU . .
C23 C 0.1309(5) 0.6623(3) 1.0100(4) 0.056(6) Uani 1 1 d GDU . .
H23 H 0.0872 0.6850 1.0105 0.068 Uiso 1 1 calc R . .
C24 C 0.3288(7) 0.5581(3) 1.0086(4) 0.036(4) Uani 1 1 d DU . .
C25 C 0.2280(8) 0.8109(3) 0.9347(3) 0.039(4) Uani 1 1 d DU . .
C26 C 0.2288(7) 0.8457(2) 0.9715(3) 0.038(4) Uani 1 1 d GDU . .
C27 C 0.1589(5) 0.8771(3) 0.9703(2) 0.029(4) Uani 1 1 d GDU . .
H27 H 0.1116 0.8764 0.9465 0.035 Uiso 1 1 calc R . .
C28 C 0.1589(6) 0.9095(3) 1.0042(3) 0.036(4) Uani 1 1 d GDU . .
C29 C 0.2289(8) 0.9105(3) 1.0394(2) 0.046(5) Uani 1 1 d GDU . .
H29 H 0.2289 0.9324 1.0623 0.056 Uiso 1 1 calc R . .
C30 C 0.2988(6) 0.8790(4) 1.0406(3) 0.060(7) Uani 1 1 d GDU . .
C31 C 0.2988(5) 0.8466(3) 1.0067(4) 0.049(6) Uani 1 1 d GDU . .
H31 H 0.3460 0.8254 1.0076 0.059 Uiso 1 1 calc R . .
C32 C 0.0829(7) 0.9434(3) 1.0025(4) 0.030(4) Uani 1 1 d DU . .
N1 N 0.4755(6) 0.7510(3) 0.8755(4) 0.036(3) Uani 1 1 d GDU C .
C33 C 0.5242(7) 0.7639(4) 0.8347(4) 0.063(7) Uani 1 1 d GDU . .
H33 H 0.4901 0.7733 0.8078 0.075 Uiso 0.50 1 calc PR A 1
C34 C 0.6233(7) 0.7628(4) 0.8337(3) 0.059(6) Uani 1 1 d GDU D .
H34 H 0.6562 0.7715 0.8061 0.071 Uiso 1 1 calc R . .
C35 C 0.6737(6) 0.7488(2) 0.8735(3) 0.048(5) Uani 1 1 d GDU . .
C36 C 0.6250(7) 0.7360(4) 0.9143(3) 0.054(6) Uani 1 1 d GDU C .
H36 H 0.6591 0.7266 0.9412 0.064 Uiso 1 1 calc R . .
C37 C 0.5259(7) 0.7371(4) 0.9153(4) 0.066(7) Uani 1 1 d GDU . .
H37' H 0.4930 0.7284 0.9429 0.079 Uiso 0.50 1 calc PR B 2
C38 C 0.4742(14) 0.7232(8) 0.9595(6) 0.091(15) Uani 0.50 1 d PDU C 1
H38A H 0.5198 0.7178 0.9848 0.136 Uiso 0.50 1 calc PR C 1
H38B H 0.4387 0.6973 0.9528 0.136 Uiso 0.50 1 calc PR C 1
H38C H 0.4304 0.7455 0.9694 0.136 Uiso 0.50 1 calc PR C 1
C38' C 0.4707(13) 0.7790(8) 0.7916(6) 0.091(15) Uani 0.50 1 d PDU D 2
H38D H 0.4654 0.7558 0.7688 0.136 Uiso 0.50 1 calc PR D 2
H38E H 0.5046 0.8026 0.7771 0.136 Uiso 0.50 1 calc PR D 2
H38F H 0.4074 0.7882 0.8010 0.136 Uiso 0.50 1 calc PR D 2
N2 N 0.9770(6) 0.7458(4) 0.8722(5) 0.063(5) Uani 1 1 d GDU . .
C39 C 0.9284(8) 0.7598(4) 0.9126(4) 0.059(6) Uani 1 1 d GDU . .
H39 H 0.9626 0.7686 0.9397 0.070 Uiso 0.50 1 calc PR E 1
C40 C 0.8293(8) 0.7607(4) 0.9128(3) 0.060(6) Uani 1 1 d GDU D .
H40 H 0.7964 0.7702 0.9401 0.072 Uiso 1 1 calc R . .
C41 C 0.7788(6) 0.7476(2) 0.8727(3) 0.042(4) Uani 1 1 d GDU D .
C42 C 0.8273(8) 0.7337(4) 0.8323(3) 0.047(5) Uani 1 1 d GDU . .
H42 H 0.7932 0.7248 0.8052 0.056 Uiso 1 1 calc R D .
C43 C 0.9264(8) 0.7328(4) 0.8321(4) 0.059(6) Uani 1 1 d GDU . .
H43' H 0.9593 0.7233 0.8048 0.071 Uiso 0.50 1 calc PR F 2
C44 C 0.9784(14) 0.7177(7) 0.7885(6) 0.090(14) Uani 0.50 1 d PDU . 1
H44A H 0.9508 0.7309 0.7604 0.134 Uiso 0.50 1 calc PR . 1
H44B H 0.9730 0.6869 0.7860 0.134 Uiso 0.50 1 calc PR . 1
H44C H 1.0452 0.7256 0.7909 0.134 Uiso 0.50 1 calc PR . 1
C44' C 0.9824(14) 0.7740(8) 0.9560(6) 0.090(14) Uani 0.50 1 d PDU G 2
H44D H 0.9651 0.7562 0.9829 0.134 Uiso 0.50 1 calc PR G 2
H44E H 0.9669 0.8035 0.9630 0.134 Uiso 0.50 1 calc PR G 2
H44F H 1.0504 0.7715 0.9500 0.134 Uiso 0.50 1 calc PR G 2
N3 N -0.0206(6) 0.4917(3) 0.87445(15) 0.030(3) Uani 1 1 d GDU . .
C45 C 0.0598(6) 0.5071(4) 0.89783(18) 0.050(5) Uani 1 1 d GDU . .
H45 H 0.1138 0.5153 0.8801 0.060 Uiso 1 1 calc R . .
C46 C 0.0604(6) 0.5104(3) 0.94734(18) 0.045(5) Uani 1 1 d GDU . .
H46 H 0.1147 0.5208 0.9631 0.055 Uiso 1 1 calc R . .
C47 C -0.0194(6) 0.49828(13) 0.97348(15) 0.031(4) Uani 1 1 d GDU . .
C48 C -0.0998(6) 0.4829(3) 0.95011(19) 0.047(5) Uani 1 1 d GDU . .
H48 H -0.1538 0.4747 0.9678 0.057 Uiso 1 1 calc R . .
C49 C -0.1004(6) 0.4796(3) 0.90060(19) 0.043(5) Uani 1 1 d GDU . .
C50 C -0.1869(10) 0.4629(6) 0.8751(5) 0.085(10) Uani 1 1 d DU . .
H50A H -0.2359 0.4848 0.8747 0.128 Uiso 1 1 calc R . .
H50B H -0.2107 0.4379 0.8916 0.128 Uiso 1 1 calc R . .
H50C H -0.1701 0.4554 0.8426 0.128 Uiso 1 1 calc R . .
N4 N 0.4603(7) 0.4991(3) 0.87457(16) 0.034(3) Uani 1 1 d GDU . .
C51 C 0.5471(7) 0.4847(4) 0.85679(19) 0.048(5) Uani 1 1 d GDU . .
H51 H 0.5950 0.4755 0.8779 0.058 Uiso 1 1 calc R . .
C52 C 0.5631(5) 0.4839(4) 0.8078(2) 0.057(6) Uani 1 1 d GDU . .
H52 H 0.6217 0.4741 0.7958 0.068 Uiso 1 1 calc R . .
C53 C 0.4922(3) 0.4975(4) 0.77658(15) 0.030(4) Uani 1 1 d GDU . .
C54 C 0.4055(4) 0.5119(4) 0.7944(2) 0.055(6) Uani 1 1 d GDU . .
H54 H 0.3576 0.5211 0.7732 0.066 Uiso 1 1 calc R . .
C55 C 0.3895(6) 0.5127(3) 0.8434(2) 0.054(6) Uani 1 1 d GDU . .
C56 C 0.2962(9) 0.5282(6) 0.8626(5) 0.055(6) Uani 1 1 d DU . .
H56A H 0.2569 0.5384 0.8364 0.082 Uiso 1 1 calc R . .
H56B H 0.3074 0.5512 0.8850 0.082 Uiso 1 1 calc R . .
H56C H 0.2639 0.5049 0.8787 0.082 Uiso 1 1 calc R . .


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
Br1 C6 1.893(7) . ?
Br2 C14 1.889(7) . ?
Br3 C22 1.878(7) . ?
Br4 C30 1.884(7) . ?
Zn1 O13 1.964(13) . ?
Zn1 O10 2.044(15) . ?
Zn1 N1 2.055(9) . ?
Zn1 O5 2.062(14) . ?
Zn1 O2 2.104(14) . ?
Zn1 Zn2 2.947(3) . ?
Zn2 O9 1.977(14) . ?
Zn2 N2 1.998(9) 1_455 ?
Zn2 O1 2.000(13) . ?
Zn2 O14 2.057(12) . ?
Zn2 O6 2.100(12) . ?
Zn3 O8 1.967(15) 3_556 ?
Zn3 O3 2.009(14) 5_445 ?
Zn3 O4 2.013(16) 7_546 ?
Zn3 N3 2.022(5) . ?
Zn3 O7 2.054(13) . ?
Zn3 Zn3 2.951(4) 3_556 ?
Zn4 O12 1.982(14) 4_567 ?
Zn4 O16 2.019(13) 8_567 ?
Zn4 N4 2.029(5) . ?
Zn4 O11 2.086(13) . ?
Zn4 O15 2.091(12) 5_545 ?
Zn4 Zn4 2.970(4) 4_567 ?
O1 C1 1.243(9) . ?
O2 C1 1.261(9) . ?
O3 C8 1.252(9) . ?
O3 Zn3 2.009(14) 5 ?
O4 C8 1.257(9) . ?
O4 Zn3 2.013(16) 7_556 ?
O5 C9 1.243(9) . ?
O6 C9 1.249(9) . ?
O7 C16 1.257(9) . ?
O8 C16 1.248(9) . ?
O8 Zn3 1.967(15) 3_556 ?
O9 C17 1.252(9) . ?
O10 C17 1.255(9) . ?
O11 C24 1.254(9) . ?
O12 C24 1.257(9) . ?
O12 Zn4 1.982(13) 4_567 ?
O13 C25 1.256(9) . ?
O14 C25 1.261(9) . ?
O15 C32 1.258(9) . ?
O15 Zn4 2.091(12) 5_455 ?
O16 C32 1.249(9) . ?
O16 Zn4 2.019(13) 8_467 ?
C1 C2 1.499(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9400 . ?
C4 C5 1.3900 . ?
C4 C8 1.511(9) . ?
C5 C6 1.3900 . ?
C5 H5 0.9400 . ?
C6 C7 1.3900 . ?
C7 H7 0.9400 . ?
C9 C10 1.491(9) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9400 . ?
C12 C13 1.3900 . ?
C12 C16 1.503(9) . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C15 H15 0.9400 . ?
C17 C18 1.504(9) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9400 . ?
C20 C21 1.3900 . ?
C20 C24 1.505(9) . ?
C21 C22 1.3900 . ?
C21 H21 0.9400 . ?
C22 C23 1.3900 . ?
C23 H23 0.9400 . ?
C25 C26 1.501(9) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9400 . ?
C28 C29 1.3900 . ?
C28 C32 1.506(9) . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C31 H31 0.9400 . ?
N1 C33 1.3900 . ?
N1 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 C38' 1.498(6) . ?
C33 H33 0.9400 . ?
C34 C35 1.3900 . ?
C34 H34 0.9400 . ?
C35 C36 1.3900 . ?
C35 C41 1.474(8) . ?
C36 C37 1.3900 . ?
C36 H36 0.9400 . ?
C37 C38 1.499(6) . ?
C37 H37' 0.9400 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C38' H38E 0.9700 . ?
C38' H38F 0.9700 . ?
N2 C39 1.3900 . ?
N2 C43 1.3900 . ?
N2 Zn2 1.998(9) 1_655 ?
C39 C40 1.3900 . ?
C39 C44' 1.499(6) . ?
C39 H39 0.9400 . ?
C40 C41 1.3900 . ?
C40 H40 0.9400 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9400 . ?
C43 C44 1.498(6) . ?
C43 H43' 0.9400 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C44' H44E 0.9700 . ?
C44' H44F 0.9700 . ?
N3 C45 1.3900 . ?
N3 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9400 . ?
C46 C47 1.3900 . ?
C46 H46 0.9400 . ?
C47 C48 1.3900 . ?
C47 C47 1.489(8) 4_567 ?
C48 C49 1.3900 . ?
C48 H48 0.9400 . ?
C49 C50 1.501(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
N4 C51 1.3900 . ?
N4 C55 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9400 . ?
C52 C53 1.3900 . ?
C52 H52 0.9400 . ?
C53 C54 1.3900 . ?
C53 C53 1.504(9) 3_656 ?
C54 C55 1.3900 . ?
C54 H54 0.9400 . ?
C55 C56 1.495(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?

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
O13 Zn1 O10 91.3(6) . . ?
O13 Zn1 N1 101.3(5) . . ?
O10 Zn1 N1 106.0(5) . . ?
O13 Zn1 O5 162.3(5) . . ?
O10 Zn1 O5 87.6(6) . . ?
N1 Zn1 O5 95.9(5) . . ?
O13 Zn1 O2 87.4(5) . . ?
O10 Zn1 O2 150.5(6) . . ?
N1 Zn1 O2 103.2(5) . . ?
O5 Zn1 O2 84.9(5) . . ?
O13 Zn1 Zn2 81.2(4) . . ?
O10 Zn1 Zn2 76.3(4) . . ?
N1 Zn1 Zn2 176.5(4) . . ?
O5 Zn1 Zn2 81.4(4) . . ?
O2 Zn1 Zn2 74.3(4) . . ?
O9 Zn2 N2 95.9(6) . 1_455 ?
O9 Zn2 O1 162.0(6) . . ?
N2 Zn2 O1 101.9(5) 1_455 . ?
O9 Zn2 O14 88.3(6) . . ?
N2 Zn2 O14 107.6(5) 1_455 . ?
O1 Zn2 O14 88.4(5) . . ?
O9 Zn2 O6 87.7(5) . . ?
N2 Zn2 O6 102.7(5) 1_455 . ?
O1 Zn2 O6 86.3(5) . . ?
O14 Zn2 O6 149.7(5) . . ?
O9 Zn2 Zn1 79.3(4) . . ?
N2 Zn2 Zn1 174.6(4) 1_455 . ?
O1 Zn2 Zn1 82.7(4) . . ?
O14 Zn2 Zn1 75.0(3) . . ?
O6 Zn2 Zn1 74.8(3) . . ?
O8 Zn3 O3 89.4(6) 3_556 5_445 ?
O8 Zn3 O4 161.7(6) 3_556 7_546 ?
O3 Zn3 O4 88.2(6) 5_445 7_546 ?
O8 Zn3 N3 101.4(5) 3_556 . ?
O3 Zn3 N3 109.4(5) 5_445 . ?
O4 Zn3 N3 96.5(5) 7_546 . ?
O8 Zn3 O7 83.5(5) 3_556 . ?
O3 Zn3 O7 149.1(5) 5_445 . ?
O4 Zn3 O7 89.4(6) 7_546 . ?
N3 Zn3 O7 101.5(5) . . ?
O8 Zn3 Zn3 79.8(4) 3_556 3_556 ?
O3 Zn3 Zn3 73.4(4) 5_445 3_556 ?
O4 Zn3 Zn3 82.1(4) 7_546 3_556 ?
N3 Zn3 Zn3 176.9(3) . 3_556 ?
O7 Zn3 Zn3 75.8(3) . 3_556 ?
O12 Zn4 O16 164.2(5) 4_567 8_567 ?
O12 Zn4 N4 97.0(4) 4_567 . ?
O16 Zn4 N4 98.6(4) 8_567 . ?
O12 Zn4 O11 88.1(5) 4_567 . ?
O16 Zn4 O11 88.5(6) 8_567 . ?
N4 Zn4 O11 110.3(5) . . ?
O12 Zn4 O15 88.8(5) 4_567 5_545 ?
O16 Zn4 O15 86.2(5) 8_567 5_545 ?
N4 Zn4 O15 100.3(4) . 5_545 ?
O11 Zn4 O15 149.4(5) . 5_545 ?
O12 Zn4 Zn4 83.8(3) 4_567 4_567 ?
O16 Zn4 Zn4 80.4(3) 8_567 4_567 ?
N4 Zn4 Zn4 176.8(3) . 4_567 ?
O11 Zn4 Zn4 72.8(3) . 4_567 ?
O15 Zn4 Zn4 76.6(3) 5_545 4_567 ?
C1 O1 Zn2 120.3(10) . . ?
C1 O2 Zn1 126.3(10) . . ?
C8 O3 Zn3 129.0(10) . 5 ?
C8 O4 Zn3 118.4(11) . 7_556 ?
C9 O5 Zn1 119.3(10) . . ?
C9 O6 Zn2 127.2(9) . . ?
C16 O7 Zn3 125.7(10) . . ?
C16 O8 Zn3 123.6(11) . 3_556 ?
C17 O9 Zn2 122.9(11) . . ?
C17 O10 Zn1 124.2(11) . . ?
C24 O11 Zn4 130.4(10) . . ?
C24 O12 Zn4 120.2(10) . 4_567 ?
C25 O13 Zn1 123.9(10) . . ?
C25 O14 Zn2 126.9(9) . . ?
C32 O15 Zn4 124.0(9) . 5_455 ?
C32 O16 Zn4 122.5(10) . 8_467 ?
O1 C1 O2 127.1(12) . . ?
O1 C1 C2 119.7(11) . . ?
O2 C1 C2 113.2(11) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.7(10) . . ?
C7 C2 C1 119.3(10) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 121.6(10) . . ?
C3 C4 C8 118.4(10) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 Br1 119.9(8) . . ?
C5 C6 Br1 120.1(8) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 O4 125.8(14) . . ?
O3 C8 C4 117.8(12) . . ?
O4 C8 C4 116.4(12) . . ?
O5 C9 O6 126.4(12) . . ?
O5 C9 C10 118.1(11) . . ?
O6 C9 C10 115.5(10) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 124.5(8) . . ?
C15 C10 C9 115.5(8) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C16 121.9(9) . . ?
C11 C12 C16 118.1(9) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 Br2 120.6(7) . . ?
C13 C14 Br2 119.4(7) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O8 C16 O7 124.8(13) . . ?
O8 C16 C12 112.9(11) . . ?
O7 C16 C12 122.2(12) . . ?
O9 C17 O10 126.1(13) . . ?
O9 C17 C18 115.0(11) . . ?
O10 C17 C18 118.9(12) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 117.5(9) . . ?
C23 C18 C17 122.5(9) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C24 121.7(9) . . ?
C21 C20 C24 118.3(9) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 Br3 119.1(8) . . ?
C21 C22 Br3 120.9(8) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O11 C24 O12 125.3(13) . . ?
O11 C24 C20 114.5(11) . . ?
O12 C24 C20 120.3(11) . . ?
O13 C25 O14 124.0(12) . . ?
O13 C25 C26 116.7(11) . . ?
O14 C25 C26 119.3(11) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 119.5(9) . . ?
C31 C26 C25 120.5(9) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C32 120.3(8) . . ?
C27 C28 C32 119.7(8) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 Br4 119.3(8) . . ?
C31 C30 Br4 120.7(8) . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
O16 C32 O15 128.2(12) . . ?
O16 C32 C28 115.2(10) . . ?
O15 C32 C28 116.6(10) . . ?
C33 N1 C37 120.0 . . ?
C33 N1 Zn1 120.4(6) . . ?
C37 N1 Zn1 119.6(6) . . ?
C34 C33 N1 120.0 . . ?
C34 C33 C38' 119.5(6) . . ?
N1 C33 C38' 120.5(6) . . ?
C34 C33 H33 120.0 . . ?
N1 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C41 119.8(3) . . ?
C34 C35 C41 120.2(3) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 N1 120.0 . . ?
C36 C37 C38 119.6(6) . . ?
N1 C37 C38 120.4(6) . . ?
C36 C37 H37' 120.0 . . ?
N1 C37 H37' 120.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C38' H38D 109.5 . . ?
C33 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C33 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C39 N2 C43 120.0 . . ?
C39 N2 Zn2 117.7(6) . 1_655 ?
C43 N2 Zn2 122.0(6) . 1_655 ?
N2 C39 C40 120.0 . . ?
N2 C39 C44' 120.3(6) . . ?
C40 C39 C44' 119.7(6) . . ?
N2 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 C35 119.3(3) . . ?
C42 C41 C35 120.7(3) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 N2 120.0 . . ?
C42 C43 C44 119.8(6) . . ?
N2 C43 C44 120.2(6) . . ?
C42 C43 H43' 120.0 . . ?
N2 C43 H43' 120.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C44' H44D 109.5 . . ?
C39 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C39 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C45 N3 C49 120.0 . . ?
C45 N3 Zn3 115.4(4) . . ?
C49 N3 Zn3 124.6(4) . . ?
N3 C45 C46 120.0 . . ?
N3 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C47 120.36(9) . 4_567 ?
C48 C47 C47 119.64(9) . 4_567 ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 N3 120.0 . . ?
C48 C49 C50 120.3(5) . . ?
N3 C49 C50 119.7(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 N4 C55 120.0 . . ?
C51 N4 Zn4 113.8(5) . . ?
C55 N4 Zn4 126.2(5) . . ?
C52 C51 N4 120.0 . . ?
C52 C51 H51 120.0 . . ?
N4 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C53 118.7(5) . 3_656 ?
C52 C53 C53 121.3(5) . 3_656 ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 N4 120.0 . . ?
C54 C55 C56 120.1(5) . . ?
N4 C55 C56 119.9(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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
O13 Zn1 Zn2 O9 -71.0(6) . . . . ?
O10 Zn1 Zn2 O9 22.5(6) . . . . ?
O5 Zn1 Zn2 O9 112.2(6) . . . . ?
O2 Zn1 Zn2 O9 -160.8(6) . . . . ?
O13 Zn1 Zn2 O1 110.3(5) . . . . ?
O10 Zn1 Zn2 O1 -156.2(6) . . . . ?
O5 Zn1 Zn2 O1 -66.5(5) . . . . ?
O2 Zn1 Zn2 O1 20.5(5) . . . . ?
O13 Zn1 Zn2 O14 20.1(6) . . . . ?
O10 Zn1 Zn2 O14 113.6(6) . . . . ?
O5 Zn1 Zn2 O14 -156.8(5) . . . . ?
O2 Zn1 Zn2 O14 -69.7(5) . . . . ?
O13 Zn1 Zn2 O6 -161.5(5) . . . . ?
O10 Zn1 Zn2 O6 -68.0(5) . . . . ?
O5 Zn1 Zn2 O6 21.6(5) . . . . ?
O2 Zn1 Zn2 O6 108.7(5) . . . . ?
N2 Zn2 O1 C1 156.2(8) 1_455 . . . ?
O14 Zn2 O1 C1 48.6(8) . . . . ?
O6 Zn2 O1 C1 -101.6(8) . . . . ?
Zn1 Zn2 O1 C1 -26.5(7) . . . . ?
O13 Zn1 O2 C1 -106.2(10) . . . . ?
O10 Zn1 O2 C1 -18.1(17) . . . . ?
N1 Zn1 O2 C1 152.8(9) . . . . ?
O5 Zn1 O2 C1 57.9(9) . . . . ?
Zn2 Zn1 O2 C1 -24.6(8) . . . . ?
O10 Zn1 O5 C9 47.1(9) . . . . ?
N1 Zn1 O5 C9 152.9(9) . . . . ?
O2 Zn1 O5 C9 -104.3(9) . . . . ?
Zn2 Zn1 O5 C9 -29.4(8) . . . . ?
O9 Zn2 O6 C9 -105.0(9) . . . . ?
N2 Zn2 O6 C9 159.5(9) 1_455 . . . ?
O1 Zn2 O6 C9 58.0(9) . . . . ?
O14 Zn2 O6 C9 -22.3(15) . . . . ?
Zn1 Zn2 O6 C9 -25.4(8) . . . . ?
O8 Zn3 O7 C16 -105.3(8) 3_556 . . . ?
O3 Zn3 O7 C16 -27.5(16) 5_445 . . . ?
O4 Zn3 O7 C16 57.8(9) 7_546 . . . ?
N3 Zn3 O7 C16 154.3(8) . . . . ?
Zn3 Zn3 O7 C16 -24.2(8) 3_556 . . . ?
N2 Zn2 O9 C17 148.3(10) 1_455 . . . ?
O14 Zn2 O9 C17 -104.2(10) . . . . ?
O6 Zn2 O9 C17 45.8(10) . . . . ?
Zn1 Zn2 O9 C17 -29.1(9) . . . . ?
O13 Zn1 O10 C17 54.1(10) . . . . ?
N1 Zn1 O10 C17 156.3(9) . . . . ?
O5 Zn1 O10 C17 -108.2(10) . . . . ?
O2 Zn1 O10 C17 -32.9(18) . . . . ?
Zn2 Zn1 O10 C17 -26.5(9) . . . . ?
O12 Zn4 O11 C24 62.4(11) 4_567 . . . ?
O16 Zn4 O11 C24 -102.1(11) 8_567 . . . ?
N4 Zn4 O11 C24 159.2(9) . . . . ?
O15 Zn4 O11 C24 -22.1(18) 5_545 . . . ?
Zn4 Zn4 O11 C24 -21.7(9) 4_567 . . . ?
O10 Zn1 O13 C25 -100.3(10) . . . . ?
N1 Zn1 O13 C25 153.2(9) . . . . ?
O2 Zn1 O13 C25 50.2(9) . . . . ?
Zn2 Zn1 O13 C25 -24.3(8) . . . . ?
O9 Zn2 O14 C25 52.9(9) . . . . ?
N2 Zn2 O14 C25 148.6(9) 1_455 . . . ?
O1 Zn2 O14 C25 -109.4(9) . . . . ?
O6 Zn2 O14 C25 -29.6(15) . . . . ?
Zn1 Zn2 O14 C25 -26.5(8) . . . . ?
Zn2 O1 C1 O2 17.8(7) . . . . ?
Zn2 O1 C1 C2 -162.3(6) . . . . ?
Zn1 O2 C1 O1 13.9(8) . . . . ?
Zn1 O2 C1 C2 -166.0(7) . . . . ?
O1 C1 C2 C3 163.9(5) . . . . ?
O2 C1 C2 C3 -16.2(5) . . . . ?
O1 C1 C2 C7 -16.1(5) . . . . ?
O2 C1 C2 C7 163.8(5) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C8 179.9(9) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C8 C4 C5 C6 -179.96(16) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 Br1 -179.99(13) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
Br1 C6 C7 C2 179.9(8) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -180.0 . . . . ?
Zn3 O3 C8 O4 22.9(10) 5 . . . ?
Zn3 O3 C8 C4 -157.0(9) 5 . . . ?
Zn3 O4 C8 O3 12.8(8) 7_556 . . . ?
Zn3 O4 C8 C4 -167.2(7) 7_556 . . . ?
C5 C4 C8 O3 161.8(6) . . . . ?
C3 C4 C8 O3 -18.2(6) . . . . ?
C5 C4 C8 O4 -18.1(6) . . . . ?
C3 C4 C8 O4 161.9(6) . . . . ?
Zn1 O5 C9 O6 21.9(7) . . . . ?
Zn1 O5 C9 C10 -158.2(6) . . . . ?
Zn2 O6 C9 O5 11.6(8) . . . . ?
Zn2 O6 C9 C10 -168.3(7) . . . . ?
O5 C9 C10 C11 161.0(5) . . . . ?
O6 C9 C10 C11 -19.1(5) . . . . ?
O5 C9 C10 C15 -19.1(5) . . . . ?
O6 C9 C10 C15 160.8(5) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 180.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C16 179.9(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C16 C12 C13 C14 -179.8(9) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 Br2 -179.9(7) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
Br2 C14 C15 C10 179.9(7) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -180.0 . . . . ?
Zn3 O8 C16 O7 21.9(8) 3_556 . . . ?
Zn3 O8 C16 C12 -158.2(8) 3_556 . . . ?
Zn3 O7 C16 O8 11.9(8) . . . . ?
Zn3 O7 C16 C12 -168.0(7) . . . . ?
C13 C12 C16 O8 -16.3(6) . . . . ?
C11 C12 C16 O8 163.8(6) . . . . ?
C13 C12 C16 O7 163.6(6) . . . . ?
C11 C12 C16 O7 -16.3(6) . . . . ?
Zn2 O9 C17 O10 20.1(9) . . . . ?
Zn2 O9 C17 C18 -159.9(8) . . . . ?
Zn1 O10 C17 O9 15.0(8) . . . . ?
Zn1 O10 C17 C18 -165.0(7) . . . . ?
O9 C17 C18 C19 160.5(6) . . . . ?
O10 C17 C18 C19 -19.4(6) . . . . ?
O9 C17 C18 C23 -19.5(6) . . . . ?
O10 C17 C18 C23 160.6(6) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 180.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C24 179.9(8) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C24 C20 C21 C22 -179.9(8) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 Br3 179.98(12) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
Br3 C22 C23 C18 -179.9(7) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C17 C18 C23 C22 -180.0 . . . . ?
Zn4 O11 C24 O12 11.0(9) . . . . ?
Zn4 O11 C24 C20 -168.9(9) . . . . ?
Zn4 O12 C24 O11 17.9(7) 4_567 . . . ?
Zn4 O12 C24 C20 -162.1(6) 4_567 . . . ?
C19 C20 C24 O11 -20.6(6) . . . . ?
C21 C20 C24 O11 159.3(6) . . . . ?
C19 C20 C24 O12 159.4(6) . . . . ?
C21 C20 C24 O12 -20.6(6) . . . . ?
Zn1 O13 C25 O14 13.5(8) . . . . ?
Zn1 O13 C25 C26 -166.5(7) . . . . ?
Zn2 O14 C25 O13 18.7(8) . . . . ?
Zn2 O14 C25 C26 -161.3(7) . . . . ?
O13 C25 C26 C27 164.4(5) . . . . ?
O14 C25 C26 C27 -15.6(5) . . . . ?
O13 C25 C26 C31 -15.6(5) . . . . ?
O14 C25 C26 C31 164.4(5) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 180.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C32 179.9(8) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C32 C28 C29 C30 -179.98(17) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C30 Br4 -179.99(12) . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
Br4 C30 C31 C26 179.9(7) . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C25 C26 C31 C30 180.0 . . . . ?
Zn4 O16 C32 O15 15.9(7) 8_467 . . . ?
Zn4 O16 C32 C28 -164.1(7) 8_467 . . . ?
Zn4 O15 C32 O16 14.2(7) 5_455 . . . ?
Zn4 O15 C32 C28 -165.9(7) 5_455 . . . ?
C29 C28 C32 O16 -19.6(5) . . . . ?
C27 C28 C32 O16 160.4(5) . . . . ?
C29 C28 C32 O15 160.4(5) . . . . ?
C27 C28 C32 O15 -19.5(5) . . . . ?
O13 Zn1 N1 C33 -121.7(7) . . . . ?
O10 Zn1 N1 C33 143.6(7) . . . . ?
O5 Zn1 N1 C33 54.4(7) . . . . ?
O2 Zn1 N1 C33 -31.7(7) . . . . ?
O13 Zn1 N1 C37 60.2(7) . . . . ?
O10 Zn1 N1 C37 -34.5(7) . . . . ?
O5 Zn1 N1 C37 -123.7(7) . . . . ?
O2 Zn1 N1 C37 150.2(6) . . . . ?
C37 N1 C33 C34 0.0 . . . . ?
Zn1 N1 C33 C34 -178.1(6) . . . . ?
C37 N1 C33 C38' 180.0(3) . . . . ?
Zn1 N1 C33 C38' 1.9(6) . . . . ?
N1 C33 C34 C35 0.0 . . . . ?
C38' C33 C34 C35 -180.0(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C41 -179.9(9) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C41 C35 C36 C37 179.9(9) . . . . ?
C35 C36 C37 N1 0.0 . . . . ?
C35 C36 C37 C38 -180.0(3) . . . . ?
C33 N1 C37 C36 0.0 . . . . ?
Zn1 N1 C37 C36 178.1(6) . . . . ?
C33 N1 C37 C38 180.0(3) . . . . ?
Zn1 N1 C37 C38 -1.9(6) . . . . ?
C43 N2 C39 C40 0.0 . . . . ?
Zn2 N2 C39 C40 174.0(6) 1_655 . . . ?
C43 N2 C39 C44' -180.0(3) . . . . ?
Zn2 N2 C39 C44' -5.9(7) 1_655 . . . ?
N2 C39 C40 C41 0.0 . . . . ?
C44' C39 C40 C41 180.0(3) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 C35 -179.9(9) . . . . ?
C36 C35 C41 C40 -41.0(7) . . . . ?
C34 C35 C41 C40 138.9(7) . . . . ?
C36 C35 C41 C42 139.0(7) . . . . ?
C34 C35 C41 C42 -41.0(7) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C35 C41 C42 C43 179.9(9) . . . . ?
C41 C42 C43 N2 0.0 . . . . ?
C41 C42 C43 C44 -180.0(3) . . . . ?
C39 N2 C43 C42 0.0 . . . . ?
Zn2 N2 C43 C42 -173.7(6) 1_655 . . . ?
C39 N2 C43 C44 180.0(3) . . . . ?
Zn2 N2 C43 C44 6.2(7) 1_655 . . . ?
O8 Zn3 N3 C45 -121.1(6) 3_556 . . . ?
O3 Zn3 N3 C45 145.5(6) 5_445 . . . ?
O4 Zn3 N3 C45 55.1(6) 7_546 . . . ?
O7 Zn3 N3 C45 -35.5(6) . . . . ?
O8 Zn3 N3 C49 57.5(7) 3_556 . . . ?
O3 Zn3 N3 C49 -35.9(8) 5_445 . . . ?
O4 Zn3 N3 C49 -126.2(7) 7_546 . . . ?
O7 Zn3 N3 C49 143.2(7) . . . . ?
C49 N3 C45 C46 0.0 . . . . ?
Zn3 N3 C45 C46 178.7(5) . . . . ?
N3 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C47 180.0(3) . . . 4_567 ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C47 C48 C49 -180.0(3) 4_567 . . . ?
C47 C48 C49 N3 0.0 . . . . ?
C47 C48 C49 C50 180.0(3) . . . . ?
C45 N3 C49 C48 0.0 . . . . ?
Zn3 N3 C49 C48 -178.6(5) . . . . ?
C45 N3 C49 C50 -180.0(3) . . . . ?
Zn3 N3 C49 C50 1.4(6) . . . . ?
O12 Zn4 N4 C51 -123.6(6) 4_567 . . . ?
O16 Zn4 N4 C51 54.2(6) 8_567 . . . ?
O11 Zn4 N4 C51 145.8(6) . . . . ?
O15 Zn4 N4 C51 -33.5(6) 5_545 . . . ?
O12 Zn4 N4 C55 59.6(7) 4_567 . . . ?
O16 Zn4 N4 C55 -122.6(7) 8_567 . . . ?
O11 Zn4 N4 C55 -30.9(8) . . . . ?
O15 Zn4 N4 C55 149.7(7) 5_545 . . . ?
C55 N4 C51 C52 0.0 . . . . ?
Zn4 N4 C51 C52 -177.0(6) . . . . ?
N4 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C53 179.3(11) . . . 3_656 ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C53 C54 C55 -179.3(10) 3_656 . . . ?
C53 C54 C55 N4 0.0 . . . . ?
C53 C54 C55 C56 -179.9(3) . . . . ?
C51 N4 C55 C54 0.0 . . . . ?
Zn4 N4 C55 C54 176.6(7) . . . . ?
C51 N4 C55 C56 179.9(1) . . . . ?
Zn4 N4 C55 C56 -3.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        73.95
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.565
_refine_diff_density_min         -2.586
_refine_diff_density_rms         0.298
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1415620'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H24 N8 O62 Zn13'
_chemical_formula_sum            'C64 H24 N8 O62 Zn13'
_chemical_formula_weight         2746.72

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           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'

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

_cell_length_a                   12.882(5)
_cell_length_b                   14.292(6)
_cell_length_c                   16.936(8)
_cell_angle_alpha                110.255(9)
_cell_angle_beta                 99.167(11)
_cell_angle_gamma                106.390(9)
_cell_volume                     2690(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    496
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      20.99

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1350
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5308
_exptl_absorpt_correction_T_max  0.7132
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_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            16833
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9393
_reflns_number_gt                5550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9393
_refine_ls_number_parameters     664
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.1636
_refine_ls_wR_factor_ref         0.4428
_refine_ls_wR_factor_gt          0.4142
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_restrained_S_all      1.505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.5000 1.0000 0.5000 0.0245(6) Uani 1 2 d SU . .
Zn2 Zn 0.09795(15) 1.03329(15) 0.08876(12) 0.0274(5) Uani 1 1 d U . .
Zn3 Zn 0.07932(16) 0.88004(16) 0.20435(13) 0.0312(6) Uani 1 1 d U . .
Zn4 Zn 0.15673(16) 1.20102(16) 0.00543(13) 0.0310(5) Uani 1 1 d U . .
Zn5 Zn -0.67022(19) 0.9387(2) 0.32178(15) 0.0471(7) Uani 1 1 d U . .
Zn6 Zn -0.3217(2) 0.8642(2) 0.48409(18) 0.0560(8) Uani 1 1 d U . .
Zn7 Zn -0.5396(3) 0.7833(3) 0.2866(2) 0.0728(9) Uani 1 1 d U . .
O1 O -0.0335(11) 0.9468(11) 0.2348(9) 0.044(3) Uani 1 1 d U . .
O2 O -0.0061(9) 1.0648(9) 0.1727(8) 0.033(3) Uani 1 1 d U . .
O7 O -0.0094(10) 0.7254(10) 0.1556(8) 0.042(3) Uani 1 1 d U . .
O12 O 0.0442(16) 0.4199(16) 0.1958(13) 0.085(5) Uani 1 1 d U . .
O11 O -0.0549(14) 0.2663(15) 0.1147(12) 0.073(5) Uani 1 1 d U . .
O17 O 0.6448(14) 1.4252(13) 0.5153(11) 0.068(4) Uani 1 1 d U . .
O18 O 0.5499(14) 1.2655(14) 0.4308(11) 0.069(4) Uani 1 1 d U . .
O13 O 0.2609(12) 1.3040(11) 0.1221(9) 0.050(3) Uani 1 1 d U . .
O14 O 0.2335(11) 1.1796(11) 0.1788(9) 0.051(4) Uani 1 1 d U . .
O9 O -0.3280(15) 0.3238(14) -0.1887(12) 0.073(5) Uani 1 1 d U . .
O10 O -0.2545(13) 0.2051(13) -0.1874(10) 0.063(4) Uani 1 1 d U . .
O30 O 0.1550(10) 0.9455(10) 0.1444(8) 0.040(3) Uani 1 1 d U . .
O29 O 0.0261(8) 1.1071(8) 0.0196(6) 0.020(2) Uani 1 1 d U . .
O20 O 0.2107(11) 1.0132(10) 0.0113(9) 0.044(3) Uani 1 1 d U . .
O19 O 0.2450(10) 1.1271(10) -0.0550(8) 0.038(3) Uani 1 1 d U . .
O8 O -0.1289(11) 0.6921(11) 0.0333(9) 0.046(3) Uani 1 1 d U . .
O25 O -0.5901(10) 1.0746(10) 0.4445(8) 0.040(3) Uani 1 1 d U . .
O16 O 0.6091(13) 1.7115(13) 0.4384(11) 0.062(4) Uani 1 1 d U . .
O3 O -0.3683(9) 1.0579(9) 0.4476(7) 0.031(3) Uani 1 1 d U . .
O21 O 0.5851(11) 0.9949(11) -0.2563(9) 0.046(3) Uani 1 1 d U . .
O22 O 0.4884(10) 1.1086(10) -0.2375(8) 0.042(3) Uani 1 1 d U . .
O24 O 0.3905(15) 0.7472(15) -0.0383(12) 0.077(5) Uani 1 1 d U . .
O23 O 0.5081(14) 0.7488(14) -0.1148(12) 0.073(5) Uani 1 1 d U . .
O26 O -0.5904(10) 0.8665(10) 0.3798(8) 0.038(3) Uani 1 1 d U . .
O28 O -0.6667(7) 0.7178(7) 0.3376(6) 0.0129(19) Uani 1 1 d U . .
O31 O 0.1766(12) 0.9123(11) 0.3202(9) 0.051(4) Uani 1 1 d U . .
O27 O -0.1734(18) 0.8918(18) 0.5606(15) 0.104(7) Uani 1 1 d U . .
O4 O -0.2952(17) 0.9362(17) 0.4077(14) 0.095(6) Uani 1 1 d U . .
O15 O 0.512(2) 1.678(2) 0.3064(17) 0.117(7) Uani 1 1 d U . .
C7 C -0.0459(13) 1.0260(13) 0.2225(11) 0.029(4) Uani 1 1 d U . .
N1 N -0.2155(13) 1.3014(13) 0.3019(11) 0.043(4) Uani 1 1 d U . .
C5 C -0.1985(14) 1.2047(13) 0.3088(11) 0.031(4) Uani 1 1 d U . .
C6 C -0.1307(13) 1.1659(13) 0.2668(11) 0.028(4) Uani 1 1 d U . .
H4 H -0.0909 1.2011 0.2377 0.034 Uiso 1 1 calc R . .
C1 C -0.1204(13) 1.0714(13) 0.2672(11) 0.026(3) Uani 1 1 d U . .
C2 C -0.1760(15) 1.0298(15) 0.3182(12) 0.040(4) Uani 1 1 d U . .
H6 H -0.1676 0.9691 0.3226 0.048 Uiso 1 1 calc R . .
C3 C -0.2431(15) 1.0739(15) 0.3624(12) 0.039(4) Uani 1 1 d U . .
C4 C -0.2569(15) 1.1619(15) 0.3570(12) 0.040(4) Uani 1 1 d U . .
H8 H -0.3037 1.1921 0.3845 0.048 Uiso 1 1 calc R . .
C9 C -0.1040(14) 0.5472(14) 0.0546(11) 0.034(4) Uani 1 1 d U . .
C15 C -0.0795(14) 0.6623(14) 0.0844(11) 0.032(4) Uani 1 1 d U . .
C14 C -0.0513(16) 0.5111(15) 0.1088(13) 0.041(4) Uani 1 1 d U . .
H11 H -0.0004 0.5579 0.1634 0.050 Uiso 1 1 calc R . .
C13 C -0.0784(17) 0.4010(17) 0.0775(14) 0.047(5) Uani 1 1 d U . .
N2 N -0.0218(16) 0.3601(16) 0.1335(13) 0.056(5) Uani 1 1 d U . .
C12 C -0.1413(16) 0.3292(16) -0.0023(13) 0.042(4) Uani 1 1 d U . .
H14 H -0.1523 0.2570 -0.0200 0.051 Uiso 1 1 calc R . .
C11 C -0.1905(15) 0.3669(15) -0.0587(12) 0.038(4) Uani 1 1 d U . .
C10 C -0.1722(14) 0.4777(14) -0.0270(12) 0.034(4) Uani 1 1 d U . .
H16 H -0.2077 0.5031 -0.0628 0.041 Uiso 1 1 calc R . .
C22 C 0.4328(15) 1.3177(15) 0.3180(12) 0.038(4) Uani 1 1 d U . .
H17 H 0.4079 1.2465 0.3101 0.046 Uiso 1 1 calc R . .
C21 C 0.5228(14) 1.3950(14) 0.3898(11) 0.032(4) Uani 1 1 d U . .
C20 C 0.5555(15) 1.5015(15) 0.4083(13) 0.040(4) Uani 1 1 d U . .
H19 H 0.6128 1.5512 0.4589 0.048 Uiso 1 1 calc R . .
C19 C 0.5024(17) 1.5361(17) 0.3507(14) 0.050(5) Uani 1 1 d U . .
C18 C 0.4182(17) 1.4560(17) 0.2731(14) 0.052(5) Uani 1 1 d U . .
H21 H 0.3879 1.4769 0.2313 0.062 Uiso 1 1 calc R . .
C17 C 0.3797(16) 1.3498(16) 0.2568(13) 0.044(5) Uani 1 1 d U . .
N3 N 0.5756(13) 1.3573(13) 0.4491(11) 0.042(4) Uani 1 1 d U . .
C23 C 0.2815(15) 1.2704(14) 0.1777(12) 0.035(4) Uani 1 1 d U . .
C16 C -0.2622(17) 0.2929(17) -0.1502(14) 0.049(5) Uani 1 1 d U . .
C32 C 0.5120(14) 1.0357(14) -0.2270(11) 0.032(4) Uani 1 1 d U . .
C31 C 0.2570(15) 1.0486(15) -0.0371(12) 0.036(4) Uani 1 1 d U . .
C25 C 0.3344(13) 1.0002(13) -0.0769(11) 0.028(4) Uani 1 1 d U . .
C30 C 0.3491(13) 0.9161(13) -0.0621(11) 0.031(4) Uani 1 1 d U . .
H29 H 0.3114 0.8899 -0.0274 0.037 Uiso 1 1 calc R . .
C27 C 0.4626(13) 0.9930(13) -0.1669(10) 0.027(3) Uani 1 1 d U . .
C28 C 0.4793(14) 0.9088(14) -0.1540(11) 0.035(4) Uani 1 1 d U . .
H31 H 0.5269 0.8779 -0.1796 0.041 Uiso 1 1 calc R . .
C26 C 0.3905(14) 1.0406(14) -0.1270(11) 0.032(4) Uani 1 1 d U . .
H32 H 0.3815 1.0994 -0.1349 0.039 Uiso 1 1 calc R . .
C29 C 0.4221(13) 0.8693(13) -0.1002(11) 0.028(4) Uani 1 1 d U . .
N4 N 0.4402(13) 0.7828(12) -0.0838(10) 0.039(4) Uani 1 1 d U . .
C24 C 0.536(2) 1.651(2) 0.3713(18) 0.069(7) Uani 1 1 d U . .
C8 C -0.3100(17) 1.0181(17) 0.4076(14) 0.049(5) Uani 1 1 d U . .
O6 O -0.2672(14) 1.3442(14) 0.3452(12) 0.074(5) Uani 1 1 d U . .
O5 O -0.1696(16) 1.3413(16) 0.2554(13) 0.089(6) 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
Zn1 O25 2.100(13) . ?
Zn1 O25 2.100(13) 2_476 ?
Zn1 O26 2.107(12) . ?
Zn1 O26 2.107(12) 2_476 ?
Zn1 O3 2.132(11) 2_476 ?
Zn1 O3 2.132(11) . ?
Zn1 Zn5 3.109(3) . ?
Zn1 Zn5 3.109(3) 2_476 ?
Zn2 O30 2.029(13) . ?
Zn2 O29 2.098(10) . ?
Zn2 O20 2.121(13) . ?
Zn2 O2 2.127(12) . ?
Zn2 O14 2.152(14) . ?
Zn2 O29 2.158(10) 2_575 ?
Zn2 Zn4 3.157(3) . ?
Zn3 O30 1.821(13) . ?
Zn3 O7 1.971(13) . ?
Zn3 O31 1.974(15) . ?
Zn3 O1 1.992(13) . ?
Zn4 O19 1.938(12) . ?
Zn4 O29 1.940(10) . ?
Zn4 O8 1.954(14) 2_575 ?
Zn4 O13 1.975(14) . ?
Zn5 O31 1.895(14) 1_455 ?
Zn5 O21 1.965(14) 2_575 ?
Zn5 O26 2.017(13) . ?
Zn5 O25 2.132(13) . ?
Zn5 O10 2.298(16) 2_465 ?
Zn5 Zn7 3.104(4) . ?
Zn6 O16 1.916(17) 1_445 ?
Zn6 O4 1.93(2) . ?
Zn6 O25 1.946(13) 2_476 ?
Zn6 O27 1.98(2) . ?
Zn7 O15 1.91(3) 1_445 ?
Zn7 O26 1.951(12) . ?
Zn7 O9 1.967(18) 2_465 ?
Zn7 O22 2.000(14) 2_575 ?
Zn7 O28 2.110(9) . ?
O1 C7 1.27(2) . ?
O2 C7 1.26(2) . ?
O7 C15 1.23(2) . ?
O12 N2 1.12(2) . ?
O11 N2 1.19(2) . ?
O17 N3 1.20(2) . ?
O18 N3 1.17(2) . ?
O13 C23 1.22(2) . ?
O14 C23 1.28(2) . ?
O9 C16 1.25(3) . ?
O9 Zn7 1.967(18) 2_465 ?
O10 C16 1.23(2) . ?
O10 Zn5 2.298(16) 2_465 ?
O29 Zn2 2.158(10) 2_575 ?
O20 C31 1.25(2) . ?
O19 C31 1.30(2) . ?
O8 C15 1.25(2) . ?
O8 Zn4 1.954(14) 2_575 ?
O25 Zn6 1.946(13) 2_476 ?
O16 C24 1.20(3) . ?
O16 Zn6 1.916(16) 1_665 ?
O3 C8 1.22(2) . ?
O21 C32 1.32(2) . ?
O21 Zn5 1.965(14) 2_575 ?
O22 C32 1.22(2) . ?
O22 Zn7 2.000(14) 2_575 ?
O24 N4 1.23(2) . ?
O23 N4 1.22(2) . ?
O31 Zn5 1.895(14) 1_655 ?
O4 C8 1.24(3) . ?
O15 C24 1.31(3) . ?
O15 Zn7 1.91(3) 1_665 ?
C7 C1 1.47(2) . ?
N1 O6 1.20(2) . ?
N1 O5 1.25(2) . ?
N1 C5 1.50(2) . ?
C5 C6 1.33(2) . ?
C5 C4 1.37(3) . ?
C6 C1 1.40(2) . ?
C6 H4 0.9300 . ?
C1 C2 1.39(2) . ?
C2 C3 1.37(3) . ?
C2 H6 0.9300 . ?
C3 C4 1.35(3) . ?
C3 C8 1.49(3) . ?
C4 H8 0.9300 . ?
C9 C10 1.36(2) . ?
C9 C14 1.38(3) . ?
C9 C15 1.46(2) . ?
C14 C13 1.39(3) . ?
C14 H11 0.9300 . ?
C13 C12 1.33(3) . ?
C13 N2 1.48(3) . ?
C12 C11 1.40(3) . ?
C12 H14 0.9300 . ?
C11 C10 1.42(3) . ?
C11 C16 1.49(3) . ?
C10 H16 0.9300 . ?
C22 C21 1.39(2) . ?
C22 C17 1.43(3) . ?
C22 H17 0.9300 . ?
C21 C20 1.36(3) . ?
C21 N3 1.46(2) . ?
C20 C19 1.41(3) . ?
C20 H19 0.9300 . ?
C19 C18 1.42(3) . ?
C19 C24 1.47(3) . ?
C18 C17 1.37(3) . ?
C18 H21 0.9300 . ?
C17 C23 1.51(3) . ?
C32 C27 1.49(2) . ?
C31 C25 1.49(2) . ?
C25 C30 1.36(2) . ?
C25 C26 1.37(2) . ?
C30 C29 1.41(2) . ?
C30 H29 0.9300 . ?
C27 C28 1.36(2) . ?
C27 C26 1.42(2) . ?
C28 C29 1.42(2) . ?
C28 H31 0.9300 . ?
C26 H32 0.9300 . ?
C29 N4 1.43(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
O25 Zn1 O25 180.000(5) . 2_476 ?
O25 Zn1 O26 83.0(5) . . ?
O25 Zn1 O26 97.0(5) 2_476 . ?
O25 Zn1 O26 97.0(5) . 2_476 ?
O25 Zn1 O26 83.0(5) 2_476 2_476 ?
O26 Zn1 O26 180.000(3) . 2_476 ?
O25 Zn1 O3 92.5(5) . 2_476 ?
O25 Zn1 O3 87.5(5) 2_476 2_476 ?
O26 Zn1 O3 87.7(5) . 2_476 ?
O26 Zn1 O3 92.3(4) 2_476 2_476 ?
O25 Zn1 O3 87.5(5) . . ?
O25 Zn1 O3 92.5(5) 2_476 . ?
O26 Zn1 O3 92.3(4) . . ?
O26 Zn1 O3 87.7(5) 2_476 . ?
O3 Zn1 O3 180.000(2) 2_476 . ?
O25 Zn1 Zn5 43.1(3) . . ?
O25 Zn1 Zn5 136.9(3) 2_476 . ?
O26 Zn1 Zn5 40.0(3) . . ?
O26 Zn1 Zn5 140.0(3) 2_476 . ?
O3 Zn1 Zn5 92.3(3) 2_476 . ?
O3 Zn1 Zn5 87.7(3) . . ?
O25 Zn1 Zn5 136.9(3) . 2_476 ?
O25 Zn1 Zn5 43.1(3) 2_476 2_476 ?
O26 Zn1 Zn5 140.0(3) . 2_476 ?
O26 Zn1 Zn5 40.0(3) 2_476 2_476 ?
O3 Zn1 Zn5 87.7(3) 2_476 2_476 ?
O3 Zn1 Zn5 92.3(3) . 2_476 ?
Zn5 Zn1 Zn5 180.000(1) . 2_476 ?
O30 Zn2 O29 173.4(4) . . ?
O30 Zn2 O20 87.0(5) . . ?
O29 Zn2 O20 92.3(5) . . ?
O30 Zn2 O2 93.6(5) . . ?
O29 Zn2 O2 87.6(4) . . ?
O20 Zn2 O2 175.8(5) . . ?
O30 Zn2 O14 92.4(5) . . ?
O29 Zn2 O14 94.2(5) . . ?
O20 Zn2 O14 85.8(5) . . ?
O2 Zn2 O14 90.0(5) . . ?
O30 Zn2 O29 92.9(5) . 2_575 ?
O29 Zn2 O29 80.5(4) . 2_575 ?
O20 Zn2 O29 85.6(4) . 2_575 ?
O2 Zn2 O29 98.5(4) . 2_575 ?
O14 Zn2 O29 169.7(5) . 2_575 ?
O30 Zn2 Zn4 146.6(4) . . ?
O29 Zn2 Zn4 36.8(3) . . ?
O20 Zn2 Zn4 65.5(4) . . ?
O2 Zn2 Zn4 112.4(3) . . ?
O14 Zn2 Zn4 68.2(4) . . ?
O29 Zn2 Zn4 102.9(3) 2_575 . ?
O30 Zn3 O7 123.9(5) . . ?
O30 Zn3 O31 112.5(6) . . ?
O7 Zn3 O31 104.7(6) . . ?
O30 Zn3 O1 107.2(6) . . ?
O7 Zn3 O1 103.3(5) . . ?
O31 Zn3 O1 103.2(6) . . ?
O19 Zn4 O29 113.8(5) . . ?
O19 Zn4 O8 114.7(6) . 2_575 ?
O29 Zn4 O8 115.1(5) . 2_575 ?
O19 Zn4 O13 105.4(5) . . ?
O29 Zn4 O13 109.5(5) . . ?
O8 Zn4 O13 96.2(6) 2_575 . ?
O19 Zn4 Zn2 89.5(4) . . ?
O29 Zn4 Zn2 40.4(3) . . ?
O8 Zn4 Zn2 153.5(4) 2_575 . ?
O13 Zn4 Zn2 87.0(4) . . ?
O31 Zn5 O21 128.7(6) 1_455 2_575 ?
O31 Zn5 O26 116.3(6) 1_455 . ?
O21 Zn5 O26 113.9(5) 2_575 . ?
O31 Zn5 O25 99.8(5) 1_455 . ?
O21 Zn5 O25 94.5(5) 2_575 . ?
O26 Zn5 O25 84.4(5) . . ?
O31 Zn5 O10 83.8(6) 1_455 2_465 ?
O21 Zn5 O10 82.5(6) 2_575 2_465 ?
O26 Zn5 O10 94.8(5) . 2_465 ?
O25 Zn5 O10 176.3(5) . 2_465 ?
O31 Zn5 Zn7 130.3(4) 1_455 . ?
O21 Zn5 Zn7 86.4(4) 2_575 . ?
O26 Zn5 Zn7 37.8(4) . . ?
O25 Zn5 Zn7 112.7(4) . . ?
O10 Zn5 Zn7 65.1(4) 2_465 . ?
O31 Zn5 Zn1 116.8(4) 1_455 . ?
O21 Zn5 Zn1 106.8(4) 2_575 . ?
O26 Zn5 Zn1 42.2(3) . . ?
O25 Zn5 Zn1 42.3(3) . . ?
O10 Zn5 Zn1 136.5(4) 2_465 . ?
Zn7 Zn5 Zn1 73.10(8) . . ?
O16 Zn6 O4 121.4(8) 1_445 . ?
O16 Zn6 O25 107.7(6) 1_445 2_476 ?
O4 Zn6 O25 107.8(8) . 2_476 ?
O16 Zn6 O27 101.9(8) 1_445 . ?
O4 Zn6 O27 107.9(9) . . ?
O25 Zn6 O27 109.7(8) 2_476 . ?
O15 Zn7 O26 116.0(9) 1_445 . ?
O15 Zn7 O9 93.6(9) 1_445 2_465 ?
O26 Zn7 O9 109.1(6) . 2_465 ?
O15 Zn7 O22 135.7(9) 1_445 2_575 ?
O26 Zn7 O22 98.8(5) . 2_575 ?
O9 Zn7 O22 100.1(7) 2_465 2_575 ?
O15 Zn7 O28 80.6(8) 1_445 . ?
O26 Zn7 O28 55.0(4) . . ?
O9 Zn7 O28 70.9(6) 2_465 . ?
O22 Zn7 O28 143.6(5) 2_575 . ?
O15 Zn7 Zn5 153.3(8) 1_445 . ?
O26 Zn7 Zn5 39.3(4) . . ?
O9 Zn7 Zn5 88.8(5) 2_465 . ?
O22 Zn7 Zn5 69.4(4) 2_575 . ?
O28 Zn7 Zn5 75.0(3) . . ?
C7 O1 Zn3 127.7(12) . . ?
C7 O2 Zn2 136.2(11) . . ?
C15 O7 Zn3 132.6(13) . . ?
C23 O13 Zn4 118.3(13) . . ?
C23 O14 Zn2 135.0(13) . . ?
C16 O9 Zn7 119.2(16) . 2_465 ?
C16 O10 Zn5 138.7(15) . 2_465 ?
Zn3 O30 Zn2 123.5(6) . . ?
Zn4 O29 Zn2 102.8(4) . . ?
Zn4 O29 Zn2 122.8(5) . 2_575 ?
Zn2 O29 Zn2 99.5(4) . 2_575 ?
C31 O20 Zn2 142.6(13) . . ?
C31 O19 Zn4 116.9(11) . . ?
C15 O8 Zn4 154.1(13) . 2_575 ?
Zn6 O25 Zn1 113.6(6) 2_476 . ?
Zn6 O25 Zn5 121.1(6) 2_476 . ?
Zn1 O25 Zn5 94.5(5) . . ?
C24 O16 Zn6 128.6(18) . 1_665 ?
C8 O3 Zn1 134.2(13) . . ?
C32 O21 Zn5 116.5(12) . 2_575 ?
C32 O22 Zn7 139.8(12) . 2_575 ?
Zn7 O26 Zn5 102.9(6) . . ?
Zn7 O26 Zn1 131.4(6) . . ?
Zn5 O26 Zn1 97.8(5) . . ?
Zn5 O31 Zn3 112.4(7) 1_655 . ?
C8 O4 Zn6 131.1(18) . . ?
C24 O15 Zn7 138(2) . 1_665 ?
O2 C7 O1 126.5(16) . . ?
O2 C7 C1 117.8(15) . . ?
O1 C7 C1 115.6(15) . . ?
O6 N1 O5 120.0(19) . . ?
O6 N1 C5 119.8(17) . . ?
O5 N1 C5 120.1(17) . . ?
C6 C5 C4 125.3(17) . . ?
C6 C5 N1 118.1(15) . . ?
C4 C5 N1 116.6(15) . . ?
C5 C6 C1 118.8(16) . . ?
C5 C6 H4 120.6 . . ?
C1 C6 H4 120.6 . . ?
C2 C1 C6 116.1(15) . . ?
C2 C1 C7 122.8(16) . . ?
C6 C1 C7 120.8(15) . . ?
C3 C2 C1 123.1(19) . . ?
C3 C2 H6 118.4 . . ?
C1 C2 H6 118.4 . . ?
C4 C3 C2 119.6(19) . . ?
C4 C3 C8 120.0(18) . . ?
C2 C3 C8 120.0(18) . . ?
C3 C4 C5 116.8(18) . . ?
C3 C4 H8 121.6 . . ?
C5 C4 H8 121.6 . . ?
C10 C9 C14 120.4(17) . . ?
C10 C9 C15 120.6(17) . . ?
C14 C9 C15 118.9(16) . . ?
O7 C15 O8 123.0(17) . . ?
O7 C15 C9 119.8(16) . . ?
O8 C15 C9 117.1(16) . . ?
C9 C14 C13 116.4(18) . . ?
C9 C14 H11 121.8 . . ?
C13 C14 H11 121.8 . . ?
C12 C13 C14 126(2) . . ?
C12 C13 N2 115.9(19) . . ?
C14 C13 N2 117.6(18) . . ?
O12 N2 O11 123(2) . . ?
O12 N2 C13 118(2) . . ?
O11 N2 C13 119(2) . . ?
C13 C12 C11 117.0(19) . . ?
C13 C12 H14 121.5 . . ?
C11 C12 H14 121.5 . . ?
C12 C11 C10 118.7(17) . . ?
C12 C11 C16 121.4(18) . . ?
C10 C11 C16 119.9(18) . . ?
C9 C10 C11 121.0(18) . . ?
C9 C10 H16 119.5 . . ?
C11 C10 H16 119.5 . . ?
C21 C22 C17 118.7(18) . . ?
C21 C22 H17 120.6 . . ?
C17 C22 H17 120.6 . . ?
C20 C21 C22 122.6(17) . . ?
C20 C21 N3 120.9(16) . . ?
C22 C21 N3 116.4(16) . . ?
C21 C20 C19 119.8(18) . . ?
C21 C20 H19 120.1 . . ?
C19 C20 H19 120.1 . . ?
C20 C19 C18 117(2) . . ?
C20 C19 C24 120(2) . . ?
C18 C19 C24 123(2) . . ?
C17 C18 C19 123(2) . . ?
C17 C18 H21 118.4 . . ?
C19 C18 H21 118.4 . . ?
C18 C17 C22 117.9(19) . . ?
C18 C17 C23 120.4(19) . . ?
C22 C17 C23 121.6(18) . . ?
O18 N3 O17 123.8(19) . . ?
O18 N3 C21 120.2(17) . . ?
O17 N3 C21 116.0(17) . . ?
O13 C23 O14 130.2(18) . . ?
O13 C23 C17 113.8(17) . . ?
O14 C23 C17 116.0(17) . . ?
O10 C16 O9 121(2) . . ?
O10 C16 C11 121(2) . . ?
O9 C16 C11 118.1(19) . . ?
O22 C32 O21 127.7(17) . . ?
O22 C32 C27 118.2(15) . . ?
O21 C32 C27 113.8(15) . . ?
O20 C31 O19 125.3(17) . . ?
O20 C31 C25 118.5(17) . . ?
O19 C31 C25 116.2(16) . . ?
C30 C25 C26 121.0(16) . . ?
C30 C25 C31 119.2(15) . . ?
C26 C25 C31 119.9(16) . . ?
C25 C30 C29 119.4(16) . . ?
C25 C30 H29 120.3 . . ?
C29 C30 H29 120.3 . . ?
C28 C27 C26 120.7(16) . . ?
C28 C27 C32 122.7(15) . . ?
C26 C27 C32 116.4(15) . . ?
C27 C28 C29 118.4(16) . . ?
C27 C28 H31 120.8 . . ?
C29 C28 H31 120.8 . . ?
C25 C26 C27 120.1(16) . . ?
C25 C26 H32 120.0 . . ?
C27 C26 H32 120.0 . . ?
C30 C29 C28 120.4(16) . . ?
C30 C29 N4 120.0(15) . . ?
C28 C29 N4 119.6(15) . . ?
O23 N4 O24 122.5(19) . . ?
O23 N4 C29 117.3(16) . . ?
O24 N4 C29 120.2(16) . . ?
O16 C24 O15 122(3) . . ?
O16 C24 C19 117(2) . . ?
O15 C24 C19 117(2) . . ?
O3 C8 O4 123(2) . . ?
O3 C8 C3 119.9(19) . . ?
O4 C8 C3 116(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
O30 Zn2 Zn4 O19 40.9(7) . . . . ?
O29 Zn2 Zn4 O19 -129.3(6) . . . . ?
O20 Zn2 Zn4 O19 3.6(5) . . . . ?
O2 Zn2 Zn4 O19 179.6(5) . . . . ?
O14 Zn2 Zn4 O19 99.1(5) . . . . ?
O29 Zn2 Zn4 O19 -75.4(4) 2_575 . . . ?
O30 Zn2 Zn4 O29 170.2(8) . . . . ?
O20 Zn2 Zn4 O29 132.9(6) . . . . ?
O2 Zn2 Zn4 O29 -51.1(6) . . . . ?
O14 Zn2 Zn4 O29 -131.6(6) . . . . ?
O29 Zn2 Zn4 O29 53.9(6) 2_575 . . . ?
O30 Zn2 Zn4 O8 -162.5(11) . . . 2_575 ?
O29 Zn2 Zn4 O8 27.3(10) . . . 2_575 ?
O20 Zn2 Zn4 O8 160.2(10) . . . 2_575 ?
O2 Zn2 Zn4 O8 -23.8(9) . . . 2_575 ?
O14 Zn2 Zn4 O8 -104.3(10) . . . 2_575 ?
O29 Zn2 Zn4 O8 81.2(9) 2_575 . . 2_575 ?
O30 Zn2 Zn4 O13 -64.6(8) . . . . ?
O29 Zn2 Zn4 O13 125.2(6) . . . . ?
O20 Zn2 Zn4 O13 -101.9(6) . . . . ?
O2 Zn2 Zn4 O13 74.1(5) . . . . ?
O14 Zn2 Zn4 O13 -6.4(6) . . . . ?
O29 Zn2 Zn4 O13 179.1(5) 2_575 . . . ?
O25 Zn1 Zn5 O31 -74.3(7) . . . 1_455 ?
O25 Zn1 Zn5 O31 105.7(7) 2_476 . . 1_455 ?
O26 Zn1 Zn5 O31 100.6(7) . . . 1_455 ?
O26 Zn1 Zn5 O31 -79.4(7) 2_476 . . 1_455 ?
O3 Zn1 Zn5 O31 16.9(6) 2_476 . . 1_455 ?
O3 Zn1 Zn5 O31 -163.1(6) . . . 1_455 ?
Zn5 Zn1 Zn5 O31 128(100) 2_476 . . 1_455 ?
O25 Zn1 Zn5 O21 77.9(7) . . . 2_575 ?
O25 Zn1 Zn5 O21 -102.1(7) 2_476 . . 2_575 ?
O26 Zn1 Zn5 O21 -107.3(7) . . . 2_575 ?
O26 Zn1 Zn5 O21 72.7(7) 2_476 . . 2_575 ?
O3 Zn1 Zn5 O21 169.0(5) 2_476 . . 2_575 ?
O3 Zn1 Zn5 O21 -11.0(5) . . . 2_575 ?
Zn5 Zn1 Zn5 O21 -80(100) 2_476 . . 2_575 ?
O25 Zn1 Zn5 O26 -174.8(7) . . . . ?
O25 Zn1 Zn5 O26 5.2(7) 2_476 . . . ?
O26 Zn1 Zn5 O26 180.000(5) 2_476 . . . ?
O3 Zn1 Zn5 O26 -83.6(6) 2_476 . . . ?
O3 Zn1 Zn5 O26 96.4(6) . . . . ?
Zn5 Zn1 Zn5 O26 27(100) 2_476 . . . ?
O25 Zn1 Zn5 O25 180.000(6) 2_476 . . . ?
O26 Zn1 Zn5 O25 174.8(7) . . . . ?
O26 Zn1 Zn5 O25 -5.2(7) 2_476 . . . ?
O3 Zn1 Zn5 O25 91.2(6) 2_476 . . . ?
O3 Zn1 Zn5 O25 -88.8(6) . . . . ?
Zn5 Zn1 Zn5 O25 -158(100) 2_476 . . . ?
O25 Zn1 Zn5 O10 174.8(8) . . . 2_465 ?
O25 Zn1 Zn5 O10 -5.2(8) 2_476 . . 2_465 ?
O26 Zn1 Zn5 O10 -10.4(8) . . . 2_465 ?
O26 Zn1 Zn5 O10 169.6(8) 2_476 . . 2_465 ?
O3 Zn1 Zn5 O10 -94.1(7) 2_476 . . 2_465 ?
O3 Zn1 Zn5 O10 85.9(7) . . . 2_465 ?
Zn5 Zn1 Zn5 O10 17(100) 2_476 . . 2_465 ?
O25 Zn1 Zn5 Zn7 158.6(5) . . . . ?
O25 Zn1 Zn5 Zn7 -21.4(5) 2_476 . . . ?
O26 Zn1 Zn5 Zn7 -26.5(5) . . . . ?
O26 Zn1 Zn5 Zn7 153.5(5) 2_476 . . . ?
O3 Zn1 Zn5 Zn7 -110.2(3) 2_476 . . . ?
O3 Zn1 Zn5 Zn7 69.8(3) . . . . ?
Zn5 Zn1 Zn5 Zn7 1(100) 2_476 . . . ?
O31 Zn5 Zn7 O15 -54.5(18) 1_455 . . 1_445 ?
O21 Zn5 Zn7 O15 165.3(17) 2_575 . . 1_445 ?
O26 Zn5 Zn7 O15 27.2(18) . . . 1_445 ?
O25 Zn5 Zn7 O15 72.0(17) . . . 1_445 ?
O10 Zn5 Zn7 O15 -111.3(17) 2_465 . . 1_445 ?
Zn1 Zn5 Zn7 O15 56.6(17) . . . 1_445 ?
O31 Zn5 Zn7 O26 -81.8(8) 1_455 . . . ?
O21 Zn5 Zn7 O26 138.1(7) 2_575 . . . ?
O25 Zn5 Zn7 O26 44.7(7) . . . . ?
O10 Zn5 Zn7 O26 -138.5(7) 2_465 . . . ?
Zn1 Zn5 Zn7 O26 29.3(6) . . . . ?
O31 Zn5 Zn7 O9 41.1(8) 1_455 . . 2_465 ?
O21 Zn5 Zn7 O9 -99.0(7) 2_575 . . 2_465 ?
O26 Zn5 Zn7 O9 122.9(8) . . . 2_465 ?
O25 Zn5 Zn7 O9 167.6(7) . . . 2_465 ?
O10 Zn5 Zn7 O9 -15.6(7) 2_465 . . 2_465 ?
Zn1 Zn5 Zn7 O9 152.2(5) . . . 2_465 ?
O31 Zn5 Zn7 O22 142.4(7) 1_455 . . 2_575 ?
O21 Zn5 Zn7 O22 2.3(5) 2_575 . . 2_575 ?
O26 Zn5 Zn7 O22 -135.8(7) . . . 2_575 ?
O25 Zn5 Zn7 O22 -91.1(5) . . . 2_575 ?
O10 Zn5 Zn7 O22 85.7(6) 2_465 . . 2_575 ?
Zn1 Zn5 Zn7 O22 -106.5(4) . . . 2_575 ?
O31 Zn5 Zn7 O28 -29.4(6) 1_455 . . . ?
O21 Zn5 Zn7 O28 -169.6(5) 2_575 . . . ?
O26 Zn5 Zn7 O28 52.4(6) . . . . ?
O25 Zn5 Zn7 O28 97.1(5) . . . . ?
O10 Zn5 Zn7 O28 -86.2(5) 2_465 . . . ?
Zn1 Zn5 Zn7 O28 81.7(3) . . . . ?
O30 Zn3 O1 C7 -5.6(16) . . . . ?
O7 Zn3 O1 C7 -137.9(14) . . . . ?
O31 Zn3 O1 C7 113.3(15) . . . . ?
O30 Zn2 O2 C7 -17.0(16) . . . . ?
O29 Zn2 O2 C7 156.5(15) . . . . ?
O20 Zn2 O2 C7 -115(6) . . . . ?
O14 Zn2 O2 C7 -109.3(16) . . . . ?
O29 Zn2 O2 C7 76.5(15) 2_575 . . . ?
Zn4 Zn2 O2 C7 -175.7(14) . . . . ?
O30 Zn3 O7 C15 -46.2(18) . . . . ?
O31 Zn3 O7 C15 -176.8(16) . . . . ?
O1 Zn3 O7 C15 75.5(17) . . . . ?
O19 Zn4 O13 C23 -77.8(15) . . . . ?
O29 Zn4 O13 C23 45.0(15) . . . . ?
O8 Zn4 O13 C23 164.4(14) 2_575 . . . ?
Zn2 Zn4 O13 C23 10.8(14) . . . . ?
O30 Zn2 O14 C23 156.9(17) . . . . ?
O29 Zn2 O14 C23 -21.9(18) . . . . ?
O20 Zn2 O14 C23 70.1(17) . . . . ?
O2 Zn2 O14 C23 -109.5(17) . . . . ?
O29 Zn2 O14 C23 36(4) 2_575 . . . ?
Zn4 Zn2 O14 C23 4.8(16) . . . . ?
O7 Zn3 O30 Zn2 102.7(8) . . . . ?
O31 Zn3 O30 Zn2 -129.8(7) . . . . ?
O1 Zn3 O30 Zn2 -17.1(9) . . . . ?
O29 Zn2 O30 Zn3 -77(4) . . . . ?
O20 Zn2 O30 Zn3 -161.4(8) . . . . ?
O2 Zn2 O30 Zn3 22.8(8) . . . . ?
O14 Zn2 O30 Zn3 112.9(8) . . . . ?
O29 Zn2 O30 Zn3 -76.0(7) 2_575 . . . ?
Zn4 Zn2 O30 Zn3 165.1(3) . . . . ?
O19 Zn4 O29 Zn2 57.7(6) . . . . ?
O8 Zn4 O29 Zn2 -166.9(5) 2_575 . . . ?
O13 Zn4 O29 Zn2 -60.0(6) . . . . ?
O19 Zn4 O29 Zn2 -52.6(7) . . . 2_575 ?
O8 Zn4 O29 Zn2 82.7(7) 2_575 . . 2_575 ?
O13 Zn4 O29 Zn2 -170.3(6) . . . 2_575 ?
Zn2 Zn4 O29 Zn2 -110.4(7) . . . 2_575 ?
O30 Zn2 O29 Zn4 -126(4) . . . . ?
O20 Zn2 O29 Zn4 -41.8(5) . . . . ?
O2 Zn2 O29 Zn4 134.0(5) . . . . ?
O14 Zn2 O29 Zn4 44.2(5) . . . . ?
O29 Zn2 O29 Zn4 -127.0(6) 2_575 . . . ?
O30 Zn2 O29 Zn2 1(4) . . . 2_575 ?
O20 Zn2 O29 Zn2 85.2(5) . . . 2_575 ?
O2 Zn2 O29 Zn2 -99.1(4) . . . 2_575 ?
O14 Zn2 O29 Zn2 171.1(5) . . . 2_575 ?
O29 Zn2 O29 Zn2 0.0 2_575 . . 2_575 ?
Zn4 Zn2 O29 Zn2 127.0(6) . . . 2_575 ?
O30 Zn2 O20 C31 -165(2) . . . . ?
O29 Zn2 O20 C31 22(2) . . . . ?
O2 Zn2 O20 C31 -66(7) . . . . ?
O14 Zn2 O20 C31 -72(2) . . . . ?
O29 Zn2 O20 C31 102(2) 2_575 . . . ?
Zn4 Zn2 O20 C31 -4.1(18) . . . . ?
O29 Zn4 O19 C31 -38.5(13) . . . . ?
O8 Zn4 O19 C31 -174.0(12) 2_575 . . . ?
O13 Zn4 O19 C31 81.6(13) . . . . ?
Zn2 Zn4 O19 C31 -5.2(12) . . . . ?
O25 Zn1 O25 Zn6 -153(100) 2_476 . . 2_476 ?
O26 Zn1 O25 Zn6 123.5(7) . . . 2_476 ?
O26 Zn1 O25 Zn6 -56.5(7) 2_476 . . 2_476 ?
O3 Zn1 O25 Zn6 36.1(6) 2_476 . . 2_476 ?
O3 Zn1 O25 Zn6 -143.9(6) . . . 2_476 ?
Zn5 Zn1 O25 Zn6 126.8(8) . . . 2_476 ?
Zn5 Zn1 O25 Zn6 -53.2(8) 2_476 . . 2_476 ?
O25 Zn1 O25 Zn5 80(100) 2_476 . . . ?
O26 Zn1 O25 Zn5 -3.3(5) . . . . ?
O26 Zn1 O25 Zn5 176.7(5) 2_476 . . . ?
O3 Zn1 O25 Zn5 -90.7(5) 2_476 . . . ?
O3 Zn1 O25 Zn5 89.3(5) . . . . ?
Zn5 Zn1 O25 Zn5 180.000(5) 2_476 . . . ?
O31 Zn5 O25 Zn6 -1.8(9) 1_455 . . 2_476 ?
O21 Zn5 O25 Zn6 128.8(8) 2_575 . . 2_476 ?
O26 Zn5 O25 Zn6 -117.6(8) . . . 2_476 ?
O10 Zn5 O25 Zn6 164(8) 2_465 . . 2_476 ?
Zn7 Zn5 O25 Zn6 -143.3(6) . . . 2_476 ?
Zn1 Zn5 O25 Zn6 -121.1(9) . . . 2_476 ?
O31 Zn5 O25 Zn1 119.3(6) 1_455 . . . ?
O21 Zn5 O25 Zn1 -110.1(5) 2_575 . . . ?
O26 Zn5 O25 Zn1 3.5(5) . . . . ?
O10 Zn5 O25 Zn1 -74(9) 2_465 . . . ?
Zn7 Zn5 O25 Zn1 -22.2(5) . . . . ?
O25 Zn1 O3 C8 -134.2(18) . . . . ?
O25 Zn1 O3 C8 45.8(18) 2_476 . . . ?
O26 Zn1 O3 C8 -51.3(18) . . . . ?
O26 Zn1 O3 C8 128.7(18) 2_476 . . . ?
O3 Zn1 O3 C8 36(100) 2_476 . . . ?
Zn5 Zn1 O3 C8 -91.0(18) . . . . ?
Zn5 Zn1 O3 C8 89.0(18) 2_476 . . . ?
O15 Zn7 O26 Zn5 -166.8(9) 1_445 . . . ?
O9 Zn7 O26 Zn5 -62.7(8) 2_465 . . . ?
O22 Zn7 O26 Zn5 41.3(6) 2_575 . . . ?
O28 Zn7 O26 Zn5 -111.0(6) . . . . ?
O15 Zn7 O26 Zn1 80.4(12) 1_445 . . . ?
O9 Zn7 O26 Zn1 -175.5(9) 2_465 . . . ?
O22 Zn7 O26 Zn1 -71.5(9) 2_575 . . . ?
O28 Zn7 O26 Zn1 136.2(10) . . . . ?
Zn5 Zn7 O26 Zn1 -112.8(11) . . . . ?
O31 Zn5 O26 Zn7 122.6(6) 1_455 . . . ?
O21 Zn5 O26 Zn7 -46.9(7) 2_575 . . . ?
O25 Zn5 O26 Zn7 -139.3(6) . . . . ?
O10 Zn5 O26 Zn7 37.1(6) 2_465 . . . ?
Zn1 Zn5 O26 Zn7 -135.8(8) . . . . ?
O31 Zn5 O26 Zn1 -101.7(6) 1_455 . . . ?
O21 Zn5 O26 Zn1 88.9(6) 2_575 . . . ?
O25 Zn5 O26 Zn1 -3.5(5) . . . . ?
O10 Zn5 O26 Zn1 172.8(5) 2_465 . . . ?
Zn7 Zn5 O26 Zn1 135.8(8) . . . . ?
O25 Zn1 O26 Zn7 118.5(9) . . . . ?
O25 Zn1 O26 Zn7 -61.5(9) 2_476 . . . ?
O26 Zn1 O26 Zn7 -33(100) 2_476 . . . ?
O3 Zn1 O26 Zn7 -148.7(9) 2_476 . . . ?
O3 Zn1 O26 Zn7 31.3(9) . . . . ?
Zn5 Zn1 O26 Zn7 114.9(11) . . . . ?
Zn5 Zn1 O26 Zn7 -65.1(11) 2_476 . . . ?
O25 Zn1 O26 Zn5 3.6(5) . . . . ?
O25 Zn1 O26 Zn5 -176.4(5) 2_476 . . . ?
O26 Zn1 O26 Zn5 -148(100) 2_476 . . . ?
O3 Zn1 O26 Zn5 96.3(5) 2_476 . . . ?
O3 Zn1 O26 Zn5 -83.7(5) . . . . ?
Zn5 Zn1 O26 Zn5 180.000(5) 2_476 . . . ?
O30 Zn3 O31 Zn5 -29.5(9) . . . 1_655 ?
O7 Zn3 O31 Zn5 107.5(7) . . . 1_655 ?
O1 Zn3 O31 Zn5 -144.7(7) . . . 1_655 ?
O16 Zn6 O4 C8 136(2) 1_445 . . . ?
O25 Zn6 O4 C8 12(2) 2_476 . . . ?
O27 Zn6 O4 C8 -107(2) . . . . ?
Zn2 O2 C7 O1 -2(3) . . . . ?
Zn2 O2 C7 C1 -177.5(11) . . . . ?
Zn3 O1 C7 O2 16(3) . . . . ?
Zn3 O1 C7 C1 -168.1(11) . . . . ?
O6 N1 C5 C6 -173.1(17) . . . . ?
O5 N1 C5 C6 2(3) . . . . ?
O6 N1 C5 C4 8(3) . . . . ?
O5 N1 C5 C4 -176.3(18) . . . . ?
C4 C5 C6 C1 3(3) . . . . ?
N1 C5 C6 C1 -175.4(14) . . . . ?
C5 C6 C1 C2 -5(2) . . . . ?
C5 C6 C1 C7 -179.4(15) . . . . ?
O2 C7 C1 C2 174.9(16) . . . . ?
O1 C7 C1 C2 -1(2) . . . . ?
O2 C7 C1 C6 -11(2) . . . . ?
O1 C7 C1 C6 172.8(15) . . . . ?
C6 C1 C2 C3 4(3) . . . . ?
C7 C1 C2 C3 177.9(17) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C1 C2 C3 C8 173.3(17) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C8 C3 C4 C5 -175.4(17) . . . . ?
C6 C5 C4 C3 1(3) . . . . ?
N1 C5 C4 C3 179.1(16) . . . . ?
Zn3 O7 C15 O8 -17(3) . . . . ?
Zn3 O7 C15 C9 159.5(12) . . . . ?
Zn4 O8 C15 O7 6(4) 2_575 . . . ?
Zn4 O8 C15 C9 -171(2) 2_575 . . . ?
C10 C9 C15 O7 -173.5(17) . . . . ?
C14 C9 C15 O7 3(3) . . . . ?
C10 C9 C15 O8 4(3) . . . . ?
C14 C9 C15 O8 179.9(17) . . . . ?
C10 C9 C14 C13 -4(3) . . . . ?
C15 C9 C14 C13 179.5(16) . . . . ?
C9 C14 C13 C12 7(3) . . . . ?
C9 C14 C13 N2 179.0(17) . . . . ?
C12 C13 N2 O12 169(2) . . . . ?
C14 C13 N2 O12 -4(3) . . . . ?
C12 C13 N2 O11 -18(3) . . . . ?
C14 C13 N2 O11 169.1(19) . . . . ?
C14 C13 C12 C11 -4(3) . . . . ?
N2 C13 C12 C11 -176.3(17) . . . . ?
C13 C12 C11 C10 -1(3) . . . . ?
C13 C12 C11 C16 179.5(19) . . . . ?
C14 C9 C10 C11 0(3) . . . . ?
C15 C9 C10 C11 175.8(16) . . . . ?
C12 C11 C10 C9 3(3) . . . . ?
C16 C11 C10 C9 -177.4(17) . . . . ?
C17 C22 C21 C20 6(3) . . . . ?
C17 C22 C21 N3 -178.6(16) . . . . ?
C22 C21 C20 C19 -4(3) . . . . ?
N3 C21 C20 C19 -179.3(17) . . . . ?
C21 C20 C19 C18 -2(3) . . . . ?
C21 C20 C19 C24 178.8(19) . . . . ?
C20 C19 C18 C17 7(3) . . . . ?
C24 C19 C18 C17 -174(2) . . . . ?
C19 C18 C17 C22 -5(3) . . . . ?
C19 C18 C17 C23 173.4(18) . . . . ?
C21 C22 C17 C18 -2(3) . . . . ?
C21 C22 C17 C23 -179.8(16) . . . . ?
C20 C21 N3 O18 -177.0(18) . . . . ?
C22 C21 N3 O18 8(3) . . . . ?
C20 C21 N3 O17 3(3) . . . . ?
C22 C21 N3 O17 -172.5(17) . . . . ?
Zn4 O13 C23 O14 -12(3) . . . . ?
Zn4 O13 C23 C17 167.7(11) . . . . ?
Zn2 O14 C23 O13 2(3) . . . . ?
Zn2 O14 C23 C17 -177.3(12) . . . . ?
C18 C17 C23 O13 17(3) . . . . ?
C22 C17 C23 O13 -165.1(18) . . . . ?
C18 C17 C23 O14 -163.3(18) . . . . ?
C22 C17 C23 O14 15(3) . . . . ?
Zn5 O10 C16 O9 1(4) 2_465 . . . ?
Zn5 O10 C16 C11 -177.5(13) 2_465 . . . ?
Zn7 O9 C16 O10 25(3) 2_465 . . . ?
Zn7 O9 C16 C11 -157.3(14) 2_465 . . . ?
C12 C11 C16 O10 -21(3) . . . . ?
C10 C11 C16 O10 159.6(19) . . . . ?
C12 C11 C16 O9 160.6(19) . . . . ?
C10 C11 C16 O9 -19(3) . . . . ?
Zn7 O22 C32 O21 -7(3) 2_575 . . . ?
Zn7 O22 C32 C27 166.1(12) 2_575 . . . ?
Zn5 O21 C32 O22 2(2) 2_575 . . . ?
Zn5 O21 C32 C27 -171.4(10) 2_575 . . . ?
Zn2 O20 C31 O19 1(3) . . . . ?
Zn2 O20 C31 C25 179.9(12) . . . . ?
Zn4 O19 C31 O20 5(2) . . . . ?
Zn4 O19 C31 C25 -173.9(11) . . . . ?
O20 C31 C25 C30 3(2) . . . . ?
O19 C31 C25 C30 -178.7(15) . . . . ?
O20 C31 C25 C26 -177.0(16) . . . . ?
O19 C31 C25 C26 2(2) . . . . ?
C26 C25 C30 C29 -1(3) . . . . ?
C31 C25 C30 C29 179.6(15) . . . . ?
O22 C32 C27 C28 176.8(16) . . . . ?
O21 C32 C27 C28 -9(2) . . . . ?
O22 C32 C27 C26 1(2) . . . . ?
O21 C32 C27 C26 174.7(14) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C32 C27 C28 C29 -175.6(15) . . . . ?
C30 C25 C26 C27 2(3) . . . . ?
C31 C25 C26 C27 -178.5(15) . . . . ?
C28 C27 C26 C25 -2(2) . . . . ?
C32 C27 C26 C25 174.5(15) . . . . ?
C25 C30 C29 C28 0(2) . . . . ?
C25 C30 C29 N4 178.6(15) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C27 C28 C29 N4 -178.5(15) . . . . ?
C30 C29 N4 O23 -176.6(16) . . . . ?
C28 C29 N4 O23 2(2) . . . . ?
C30 C29 N4 O24 2(3) . . . . ?
C28 C29 N4 O24 -179.3(16) . . . . ?
Zn6 O16 C24 O15 19(4) 1_665 . . . ?
Zn6 O16 C24 C19 177.2(14) 1_665 . . . ?
Zn7 O15 C24 O16 -61(4) 1_665 . . . ?
Zn7 O15 C24 C19 141(2) 1_665 . . . ?
C20 C19 C24 O16 0(3) . . . . ?
C18 C19 C24 O16 -179(2) . . . . ?
C20 C19 C24 O15 159(2) . . . . ?
C18 C19 C24 O15 -20(4) . . . . ?
Zn1 O3 C8 O4 -20(3) . . . . ?
Zn1 O3 C8 C3 165.8(12) . . . . ?
Zn6 O4 C8 O3 -16(4) . . . . ?
Zn6 O4 C8 C3 157.9(15) . . . . ?
C4 C3 C8 O3 -8(3) . . . . ?
C2 C3 C8 O3 179.1(18) . . . . ?
C4 C3 C8 O4 178(2) . . . . ?
C2 C3 C8 O4 5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         6.564
_refine_diff_density_min         -3.570
_refine_diff_density_rms         0.360
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1415621'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N4 O14 Zn2'
_chemical_formula_sum            'C28 H22 N4 O14 Zn2'
_chemical_formula_weight         769.24

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.5013(5)
_cell_length_b                   14.5412(5)
_cell_length_c                   8.2241(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8493(9)
_cell_angle_gamma                90.00
_cell_volume                     1445.08(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    496
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      20.99

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_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            11202
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3328
_reflns_number_gt                3073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.8048P] 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         3328
_refine_ls_number_parameters     226
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Zn1 Zn 0.350052(14) 0.670230(11) 0.81107(2) 0.02032(7) Uani 1 1 d . . .
O1 O 0.26304(10) 0.68690(7) 0.54043(14) 0.0247(2) Uani 1 1 d . . .
O2 O 0.33047(10) 0.69345(8) 0.31528(14) 0.0263(2) Uani 1 1 d . . .
O3 O 0.53189(9) 0.39175(8) 0.26541(16) 0.0289(3) Uani 1 1 d . . .
O4 O 0.42587(11) 0.26631(8) 0.23640(19) 0.0405(3) Uani 1 1 d . . .
O5 O 0.10708(18) 0.27252(11) 0.4692(4) 0.0876(8) Uani 1 1 d . . .
O6 O 0.05090(14) 0.39691(12) 0.5571(3) 0.0643(5) Uani 1 1 d . . .
O1W O 0.43084(10) 0.64822(8) 1.06520(15) 0.0268(2) Uani 1 1 d D . .
H11 H 0.3875(18) 0.6559(17) 1.125(3) 0.054(8) Uiso 1 1 d D . .
H12 H 0.4857(14) 0.6800(15) 1.109(3) 0.050(7) Uiso 1 1 d D . .
N1 N 0.11323(14) 0.35498(11) 0.4937(2) 0.0403(4) Uani 1 1 d . . .
N2 N 0.21797(10) 0.59719(9) 0.85253(17) 0.0213(3) Uani 1 1 d . . .
C1 C 0.29411(12) 0.64991(10) 0.42446(18) 0.0183(3) Uani 1 1 d . . .
C2 C 0.28743(12) 0.54691(9) 0.40543(18) 0.0184(3) Uani 1 1 d . . .
C3 C 0.36612(12) 0.49813(10) 0.34746(18) 0.0196(3) Uani 1 1 d . . .
H3 H 0.4226 0.5296 0.3164 0.024 Uiso 1 1 calc R . .
C4 C 0.36095(12) 0.40254(10) 0.33553(19) 0.0214(3) Uani 1 1 d . . .
C5 C 0.27625(14) 0.35575(11) 0.3808(2) 0.0266(3) Uani 1 1 d . . .
H5 H 0.2712 0.2920 0.3721 0.032 Uiso 1 1 calc R . .
C6 C 0.19999(13) 0.40534(11) 0.4389(2) 0.0259(3) Uani 1 1 d . . .
C7 C 0.20311(12) 0.50031(10) 0.4530(2) 0.0226(3) Uani 1 1 d . . .
H7 H 0.1505 0.5319 0.4932 0.027 Uiso 1 1 calc R . .
C8 C 0.44536(13) 0.34796(11) 0.2738(2) 0.0242(3) Uani 1 1 d . . .
C9 C 0.12791(13) 0.64616(11) 0.8572(2) 0.0281(3) Uani 1 1 d . . .
H9 H 0.1236 0.7068 0.8204 0.034 Uiso 1 1 calc R . .
C10 C 0.04165(13) 0.61147(11) 0.9136(2) 0.0296(4) Uani 1 1 d . . .
H10 H -0.0187 0.6484 0.9158 0.036 Uiso 1 1 calc R . .
C11 C 0.04541(12) 0.51998(10) 0.9677(2) 0.0221(3) Uani 1 1 d . . .
C12 C 0.13703(12) 0.46900(10) 0.9568(2) 0.0245(3) Uani 1 1 d . . .
H12A H 0.1416 0.4074 0.9884 0.029 Uiso 1 1 calc R . .
C13 C 0.22222(12) 0.50800(10) 0.89981(19) 0.0213(3) Uani 1 1 d . . .
C14 C 0.32191(14) 0.45302(11) 0.8895(2) 0.0297(3) Uani 1 1 d . . .
H14A H 0.3365 0.4624 0.7817 0.045 Uiso 1 1 calc R . .
H14B H 0.3082 0.3889 0.9039 0.045 Uiso 1 1 calc R . .
H14C H 0.3848 0.4726 0.9765 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9652(11) 3_666 ?
Zn1 O2 1.9988(11) 4_576 ?
Zn1 N2 2.0638(12) . ?
Zn1 O1W 2.0997(12) . ?
Zn1 O1 2.2260(12) . ?
O1 C1 1.2409(18) . ?
O2 C1 1.2739(18) . ?
O2 Zn1 1.9988(11) 4_575 ?
O3 C8 1.272(2) . ?
O3 Zn1 1.9652(11) 3_666 ?
O4 C8 1.235(2) . ?
O5 N1 1.215(2) . ?
O6 N1 1.208(2) . ?
O1W H11 0.827(10) . ?
O1W H12 0.830(10) . ?
N1 C6 1.472(2) . ?
N2 C9 1.341(2) . ?
N2 C13 1.3511(19) . ?
C1 C2 1.5060(19) . ?
C2 C3 1.3923(19) . ?
C2 C7 1.391(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(2) . ?
C4 C8 1.508(2) . ?
C5 C6 1.375(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9300 . ?
C9 C10 1.374(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(2) . ?
C11 C11 1.490(3) 3_567 ?
C12 C13 1.390(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.501(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O2 124.46(5) 3_666 4_576 ?
O3 Zn1 N2 121.01(5) 3_666 . ?
O2 Zn1 N2 113.63(5) 4_576 . ?
O3 Zn1 O1W 92.27(5) 3_666 . ?
O2 Zn1 O1W 99.42(5) 4_576 . ?
N2 Zn1 O1W 87.60(5) . . ?
O3 Zn1 O1 86.82(5) 3_666 . ?
O2 Zn1 O1 83.03(4) 4_576 . ?
N2 Zn1 O1 90.84(5) . . ?
O1W Zn1 O1 177.47(4) . . ?
C1 O1 Zn1 123.53(10) . . ?
C1 O2 Zn1 124.93(10) . 4_575 ?
C8 O3 Zn1 120.44(10) . 3_666 ?
Zn1 O1W H11 110.4(19) . . ?
Zn1 O1W H12 118.9(18) . . ?
H11 O1W H12 105(2) . . ?
O6 N1 O5 123.33(17) . . ?
O6 N1 C6 119.26(15) . . ?
O5 N1 C6 117.40(16) . . ?
C9 N2 C13 118.21(13) . . ?
C9 N2 Zn1 116.40(10) . . ?
C13 N2 Zn1 124.57(10) . . ?
O1 C1 O2 124.39(14) . . ?
O1 C1 C2 119.41(13) . . ?
O2 C1 C2 116.19(13) . . ?
C3 C2 C7 120.08(13) . . ?
C3 C2 C1 121.13(13) . . ?
C7 C2 C1 118.75(12) . . ?
C2 C3 C4 120.53(13) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.67(13) . . ?
C5 C4 C8 118.70(14) . . ?
C3 C4 C8 121.64(13) . . ?
C6 C5 C4 118.74(14) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 123.02(14) . . ?
C5 C6 N1 118.45(14) . . ?
C7 C6 N1 118.49(14) . . ?
C6 C7 C2 117.95(14) . . ?
C6 C7 H7 121.0 . . ?
C2 C7 H7 121.0 . . ?
O4 C8 O3 125.71(15) . . ?
O4 C8 C4 118.64(15) . . ?
O3 C8 C4 115.65(14) . . ?
N2 C9 C10 123.51(14) . . ?
N2 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C11 119.39(14) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 116.67(13) . . ?
C12 C11 C11 122.15(17) . 3_567 ?
C10 C11 C11 121.18(17) . 3_567 ?
C11 C12 C13 121.38(14) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
N2 C13 C12 120.78(14) . . ?
N2 C13 C14 117.84(13) . . ?
C12 C13 C14 121.38(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
O3 Zn1 O1 C1 8.65(12) 3_666 . . . ?
O2 Zn1 O1 C1 133.94(12) 4_576 . . . ?
N2 Zn1 O1 C1 -112.36(12) . . . . ?
O1W Zn1 O1 C1 -60.3(10) . . . . ?
O3 Zn1 N2 C9 -161.64(12) 3_666 . . . ?
O2 Zn1 N2 C9 7.92(14) 4_576 . . . ?
O1W Zn1 N2 C9 107.16(13) . . . . ?
O1 Zn1 N2 C9 -74.84(12) . . . . ?
O3 Zn1 N2 C13 28.91(14) 3_666 . . . ?
O2 Zn1 N2 C13 -161.54(12) 4_576 . . . ?
O1W Zn1 N2 C13 -62.30(13) . . . . ?
O1 Zn1 N2 C13 115.70(13) . . . . ?
Zn1 O1 C1 O2 -113.63(15) . . . . ?
Zn1 O1 C1 C2 67.68(16) . . . . ?
Zn1 O2 C1 O1 2.1(2) 4_575 . . . ?
Zn1 O2 C1 C2 -179.17(9) 4_575 . . . ?
O1 C1 C2 C3 -145.97(15) . . . . ?
O2 C1 C2 C3 35.2(2) . . . . ?
O1 C1 C2 C7 31.6(2) . . . . ?
O2 C1 C2 C7 -147.18(14) . . . . ?
C7 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 177.95(14) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C8 -179.75(14) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C8 C4 C5 C6 179.28(15) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C6 N1 -177.35(16) . . . . ?
O6 N1 C6 C5 174.3(2) . . . . ?
O5 N1 C6 C5 -7.1(3) . . . . ?
O6 N1 C6 C7 -3.7(3) . . . . ?
O5 N1 C6 C7 174.9(2) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
N1 C6 C7 C2 178.14(15) . . . . ?
C3 C2 C7 C6 -0.7(2) . . . . ?
C1 C2 C7 C6 -178.32(14) . . . . ?
Zn1 O3 C8 O4 -0.4(2) 3_666 . . . ?
Zn1 O3 C8 C4 179.54(10) 3_666 . . . ?
C5 C4 C8 O4 13.0(2) . . . . ?
C3 C4 C8 O4 -166.80(16) . . . . ?
C5 C4 C8 O3 -166.90(15) . . . . ?
C3 C4 C8 O3 13.2(2) . . . . ?
C13 N2 C9 C10 2.6(3) . . . . ?
Zn1 N2 C9 C10 -167.59(15) . . . . ?
N2 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C9 C10 C11 C11 179.00(19) . . . 3_567 ?
C10 C11 C12 C13 1.9(2) . . . . ?
C11 C11 C12 C13 -178.51(18) 3_567 . . . ?
C9 N2 C13 C12 -2.0(2) . . . . ?
Zn1 N2 C13 C12 167.26(12) . . . . ?
C9 N2 C13 C14 178.33(15) . . . . ?
Zn1 N2 C13 C14 -12.4(2) . . . . ?
C11 C12 C13 N2 -0.2(2) . . . . ?
C11 C12 C13 C14 179.44(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H12 O4 0.830(10) 1.920(13) 2.7059(19) 158(2) 2_656
O1W H11 O2 0.827(10) 1.957(13) 2.7495(16) 160(3) 1_556

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1415622'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Cd N3 O8'
_chemical_formula_sum            'C16 H16 Cd N3 O8'
_chemical_formula_weight         490.72

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.5151(6)
_cell_length_b                   10.0658(7)
_cell_length_c                   11.9929(8)
_cell_angle_alpha                67.113(2)
_cell_angle_beta                 88.027(2)
_cell_angle_gamma                76.771(2)
_cell_volume                     920.16(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    496
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      20.99

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             490
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   sadabs

_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  'Bruker Smart Apex Duo CCD'
_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            5974
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.16
_reflns_number_total             3280
_reflns_number_gt                3096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0274P)²+1.2113P] 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         3280
_refine_ls_number_parameters     267
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_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 0.1465(3) 0.4570(3) 0.6266(3) 0.0264(6) Uani 1 1 d . . .
C2 C 0.0693(4) 0.4332(3) 0.7339(3) 0.0322(7) Uani 1 1 d . . .
H2 H 0.0500 0.5044 0.7672 0.039 Uiso 1 1 calc R . .
C3 C 0.0217(4) 0.3017(4) 0.7902(3) 0.0363(7) Uani 1 1 d . . .
C4 C 0.0451(4) 0.1937(3) 0.7436(3) 0.0342(7) Uani 1 1 d . . .
H4 H 0.0091 0.1073 0.7826 0.041 Uiso 1 1 calc R . .
C5 C 0.1237(3) 0.2176(3) 0.6371(3) 0.0272(6) Uani 1 1 d . . .
C6 C 0.1744(3) 0.3483(3) 0.5794(3) 0.0264(6) Uani 1 1 d . . .
H6 H 0.2277 0.3633 0.5081 0.032 Uiso 1 1 calc R . .
C7 C 0.1901(4) 0.6042(3) 0.5605(3) 0.0298(6) Uani 1 1 d . . .
C8 C 0.1434(4) 0.1037(3) 0.5829(3) 0.0296(6) Uani 1 1 d . . .
C9 C 0.2880(4) 1.0892(3) 0.1863(3) 0.0354(7) Uani 1 1 d . . .
C10 C 0.3537(4) 1.1062(3) 0.0755(3) 0.0370(7) Uani 1 1 d . . .
H10 H 0.3230 1.1972 0.0103 0.044 Uiso 1 1 calc R . .
C11 C 0.4638(4) 0.9916(3) 0.0592(3) 0.0316(7) Uani 1 1 d . . .
C12 C 0.5065(4) 0.8594(4) 0.1608(3) 0.0388(8) Uani 1 1 d . . .
H12 H 0.5821 0.7791 0.1562 0.047 Uiso 1 1 calc R . .
C13 C 0.4366(4) 0.8478(4) 0.2680(3) 0.0373(7) Uani 1 1 d . . .
H13 H 0.4663 0.7580 0.3345 0.045 Uiso 1 1 calc R . .
C14 C 0.1748(5) 1.2161(4) 0.2045(3) 0.0548(10) Uani 1 1 d . . .
H14A H 0.0739 1.1902 0.2298 0.082 Uiso 1 1 calc R . .
H14B H 0.1566 1.3021 0.1297 0.082 Uiso 1 1 calc R . .
H14C H 0.2215 1.2373 0.2656 0.082 Uiso 1 1 calc R . .
C15 C 0.6675(6) 0.2586(5) 0.1585(4) 0.0686(12) Uani 1 1 d . . .
H15A H 0.5928 0.2193 0.2169 0.103 Uiso 1 1 calc R . .
H15B H 0.7761 0.2094 0.1918 0.103 Uiso 1 1 calc R . .
H15C H 0.6502 0.2427 0.0864 0.103 Uiso 1 1 calc R . .
C16 C 0.6431(6) 0.4127(6) 0.1295(4) 0.0712(12) Uani 1 1 d . . .
Cd1 Cd 0.22050(2) 0.89934(2) 0.470102(18) 0.02661(8) Uani 1 1 d . . .
N1 N 0.3276(3) 0.9591(3) 0.2821(2) 0.0319(6) Uani 1 1 d . . .
N2 N -0.0628(5) 0.2775(4) 0.9027(3) 0.0598(9) Uani 1 1 d . . .
N3 N 0.6221(8) 0.5378(6) 0.1075(5) 0.1147(19) Uani 1 1 d . . .
O1 O 0.1460(3) 0.7006(2) 0.6039(2) 0.0381(5) Uani 1 1 d . . .
O2 O 0.2620(3) 0.6268(3) 0.4652(2) 0.0463(6) Uani 1 1 d . . .
O3 O 0.2508(3) 0.0995(2) 0.5091(2) 0.0399(5) Uani 1 1 d . . .
O4 O 0.0507(3) 0.0162(2) 0.6124(2) 0.0357(5) Uani 1 1 d . . .
O5 O -0.0752(5) 0.3686(4) 0.9468(3) 0.0893(12) Uani 1 1 d . . .
O6 O -0.1159(7) 0.1677(4) 0.9461(4) 0.1249(19) Uani 1 1 d . . .
O1W O 0.4757(3) 0.7986(3) 0.5638(2) 0.0467(6) Uani 1 1 d D . .
H2W H 0.508(4) 0.7085(12) 0.598(4) 0.070 Uiso 1 1 d D . .
H1W H 0.545(3) 0.845(3) 0.534(4) 0.070 Uiso 1 1 d D . .
O2W O 0.3804(5) 0.4904(4) 0.3122(3) 0.0848(11) Uani 1 1 d D . .
H3W H 0.450(5) 0.522(6) 0.266(4) 0.127 Uiso 1 1 d D . .
H4W H 0.349(7) 0.534(6) 0.358(5) 0.127 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(4) . ?
C1 C6 1.388(4) . ?
C1 C7 1.510(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(4) . ?
C3 N2 1.468(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 C8 1.500(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.243(4) . ?
C7 O1 1.251(4) . ?
C8 O4 1.257(4) . ?
C8 O3 1.256(4) . ?
C9 N1 1.343(4) . ?
C9 C10 1.387(4) . ?
C9 C14 1.499(5) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(4) . ?
C11 C11 1.492(6) 2_675 ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 N1 1.344(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.417(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.152(7) . ?
Cd1 O1 2.234(2) . ?
Cd1 O1W 2.299(2) . ?
Cd1 O3 2.307(2) 1_565 ?
Cd1 N1 2.309(2) . ?
Cd1 O4 2.375(2) 2_566 ?
Cd1 O4 2.646(2) 1_565 ?
N2 O6 1.209(4) . ?
N2 O5 1.208(4) . ?
O3 Cd1 2.307(2) 1_545 ?
O4 Cd1 2.375(2) 2_566 ?
O4 Cd1 2.646(2) 1_545 ?
O1W H2W 0.820(10) . ?
O1W H1W 0.821(10) . ?
O2W H3W 0.824(10) . ?
O2W H4W 0.824(10) . ?

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 C6 119.3(3) . . ?
C2 C1 C7 118.9(3) . . ?
C6 C1 C7 121.7(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 N2 118.3(3) . . ?
C2 C3 N2 118.7(3) . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C8 118.4(3) . . ?
C6 C5 C8 121.5(3) . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O2 C7 O1 123.0(3) . . ?
O2 C7 C1 119.9(3) . . ?
O1 C7 C1 117.0(3) . . ?
O4 C8 O3 122.2(3) . . ?
O4 C8 C5 118.7(3) . . ?
O3 C8 C5 119.1(3) . . ?
N1 C9 C10 120.9(3) . . ?
N1 C9 C14 117.7(3) . . ?
C10 C9 C14 121.3(3) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 116.1(3) . . ?
C10 C11 C11 122.4(3) . 2_675 ?
C12 C11 C11 121.4(3) . 2_675 ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 123.6(3) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C15 178.9(6) . . ?
O1 Cd1 O1W 87.84(9) . . ?
O1 Cd1 O3 125.01(8) . 1_565 ?
O1W Cd1 O3 82.13(9) . 1_565 ?
O1 Cd1 N1 135.41(8) . . ?
O1W Cd1 N1 90.60(9) . . ?
O3 Cd1 N1 98.79(8) 1_565 . ?
O1 Cd1 O4 86.71(8) . 2_566 ?
O1W Cd1 O4 174.54(8) . 2_566 ?
O3 Cd1 O4 100.80(8) 1_565 2_566 ?
N1 Cd1 O4 93.48(9) . 2_566 ?
O1 Cd1 O4 79.46(7) . 1_565 ?
O1W Cd1 O4 105.09(8) . 1_565 ?
O3 Cd1 O4 52.20(7) 1_565 1_565 ?
N1 Cd1 O4 143.00(8) . 1_565 ?
O4 Cd1 O4 73.62(8) 2_566 1_565 ?
C9 N1 C13 117.8(3) . . ?
C9 N1 Cd1 127.1(2) . . ?
C13 N1 Cd1 115.05(19) . . ?
O6 N2 O5 123.7(3) . . ?
O6 N2 C3 118.3(3) . . ?
O5 N2 C3 118.0(3) . . ?
C7 O1 Cd1 103.84(18) . . ?
C8 O3 Cd1 100.72(18) . 1_545 ?
C8 O4 Cd1 119.96(19) . 2_566 ?
C8 O4 Cd1 84.80(17) . 1_545 ?
Cd1 O4 Cd1 106.38(8) 2_566 1_545 ?
Cd1 O1W H2W 121(3) . . ?
Cd1 O1W H1W 116(3) . . ?
H2W O1W H1W 115.8(15) . . ?
H3W O2W H4W 114.9(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W O2W 0.820(10) 1.894(14) 2.703(4) 169(4) 2_666
O1W H1W O3 0.821(10) 1.940(16) 2.738(3) 164(3) 2_666
O2W H3W N3 0.824(10) 2.34(2) 3.112(7) 155(5) .
O2W H4W O2 0.824(10) 1.910(11) 2.733(4) 175(5) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1433847'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 N O4 Zn'
_chemical_formula_sum            'C15 H11 N O4 Zn'
_chemical_formula_weight         334.64

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           tetragonal
_symmetry_space_group_name_H-M   I4122
_symmetry_space_group_name_Hall  'I 4bw 2bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   9.946(4)
_cell_length_b                   9.946(4)
_cell_length_c                   31.544(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3120(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2072
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      21.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_T_max  0.7390
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_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            9767
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.19
_reflns_number_total             1407
_reflns_number_gt                1266
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.6967P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.96(2)
_refine_ls_number_reflns         1407
_refine_ls_number_parameters     110
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.075
_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 1.4475(2) 0.4475(2) 0.0000 0.0532(13) Uani 1 2 d S . .
C2 C 1.3181(3) 0.4747(4) 0.01370(14) 0.0679(12) Uani 1 1 d . . .
H2 H 1.2959 0.5606 0.0230 0.081 Uiso 1 1 calc R . .
C3 C 1.2221(3) 0.3745(4) 0.01364(14) 0.0660(11) Uani 1 1 d D . .
C4 C 1.0792(7) 0.4320(8) 0.0300(3) 0.087(3) Uani 0.50 1 d PD . .
H4A H 1.0104 0.4096 0.0098 0.131 Uiso 0.50 1 calc PR . .
H4B H 1.0845 0.5279 0.0329 0.131 Uiso 0.50 1 calc PR . .
H4C H 1.0577 0.3925 0.0569 0.131 Uiso 0.50 1 calc PR . .
C5 C 0.8591(4) 0.1147(4) 0.05759(11) 0.0576(10) Uani 1 1 d . . .
C6 C 0.7846(4) 0.1843(4) 0.09289(11) 0.0561(10) Uani 1 1 d . . .
C7 C 0.8536(6) 0.2500 0.1250 0.0561(14) Uani 1 2 d S . .
H7 H 0.9471 0.2500 0.1250 0.067 Uiso 1 2 calc SR . .
C8 C 0.6441(4) 0.1834(4) 0.09358(12) 0.0706(13) Uani 1 1 d . A .
H8 H 0.5977 0.1372 0.0725 0.085 Uiso 1 1 calc R . .
C9 C 0.5717(6) 0.2500 0.1250 0.0749(18) Uani 1 2 d S . .
C10 C 0.4176(8) 0.256(8) 0.127(2) 0.125(7) Uani 0.50 1 d P A -1
H10A H 0.3886 0.2483 0.1558 0.188 Uiso 0.50 1 calc PR A -1
H10B H 0.3807 0.1831 0.1106 0.188 Uiso 0.50 1 calc PR A -1
H10C H 0.3872 0.3398 0.1154 0.188 Uiso 0.50 1 calc PR A -1
N1 N 1.2505(2) 0.2505(2) 0.0000 0.0596(10) Uani 1 2 d S . .
O1 O 0.9803(3) 0.1491(2) 0.05128(8) 0.0612(7) Uani 1 1 d . . .
O2 O 0.7965(3) 0.0257(3) 0.03742(8) 0.0652(8) Uani 1 1 d . . .
Zn1 Zn 1.10423(3) 0.10423(3) 0.0000 0.04157(17) Uani 1 2 d S . .


_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 1.384(4) 14_534 ?
C1 C2 1.384(4) . ?
C1 C1 1.478(7) 11_754 ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 N1 1.337(4) . ?
C3 C4 1.617(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O2 1.256(5) . ?
C5 O1 1.268(5) . ?
C5 C6 1.506(5) . ?
C6 C7 1.387(4) . ?
C6 C8 1.398(5) . ?
C7 C6 1.387(4) 5 ?
C7 H7 0.9300 . ?
C8 C9 1.392(5) . ?
C8 H8 0.9300 . ?
C9 C8 1.392(5) 5 ?
C9 C10 1.535(10) 5 ?
C9 C10 1.535(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N1 C3 1.337(4) 14_534 ?
N1 Zn1 2.057(4) . ?
O1 Zn1 2.082(3) . ?
O2 Zn1 2.009(2) 11_644 ?
Zn1 O2 2.009(2) 8_665 ?
Zn1 O2 2.009(2) 11_644 ?
Zn1 O1 2.082(3) 14_534 ?
Zn1 Zn1 2.9321(14) 11_644 ?

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 C2 117.5(4) 14_534 . ?
C2 C1 C1 121.3(2) 14_534 11_754 ?
C2 C1 C1 121.3(2) . 11_754 ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C3 C2 121.4(3) . . ?
N1 C3 C4 127.9(4) . . ?
C2 C3 C4 110.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 O1 125.6(3) . . ?
O2 C5 C6 117.0(4) . . ?
O1 C5 C6 117.4(4) . . ?
C7 C6 C8 119.1(4) . . ?
C7 C6 C5 120.9(4) . . ?
C8 C6 C5 120.0(3) . . ?
C6 C7 C6 120.7(5) . 5 ?
C6 C7 H7 119.6 . . ?
C6 C7 H7 119.6 5 . ?
C9 C8 C6 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C6 C8 H8 119.2 . . ?
C8 C9 C8 117.7(6) 5 . ?
C8 C9 C10 124(3) 5 5 ?
C8 C9 C10 118(3) . 5 ?
C8 C9 C10 118(3) 5 . ?
C8 C9 C10 124(3) . . ?
C10 C9 C10 6(6) 5 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C3 N1 C3 119.5(4) . 14_534 ?
C3 N1 Zn1 120.25(19) . . ?
C3 N1 Zn1 120.25(19) 14_534 . ?
C5 O1 Zn1 128.8(2) . . ?
C5 O2 Zn1 120.5(2) . 11_644 ?
O2 Zn1 O2 167.70(17) 8_665 11_644 ?
O2 Zn1 N1 96.15(8) 8_665 . ?
O2 Zn1 N1 96.15(8) 11_644 . ?
O2 Zn1 O1 88.41(11) 8_665 14_534 ?
O2 Zn1 O1 88.30(11) 11_644 14_534 ?
N1 Zn1 O1 105.50(7) . 14_534 ?
O2 Zn1 O1 88.30(11) 8_665 . ?
O2 Zn1 O1 88.41(11) 11_644 . ?
N1 Zn1 O1 105.50(7) . . ?
O1 Zn1 O1 148.99(14) 14_534 . ?
O2 Zn1 Zn1 83.85(8) 8_665 11_644 ?
O2 Zn1 Zn1 83.85(8) 11_644 11_644 ?
N1 Zn1 Zn1 180.000(19) . 11_644 ?
O1 Zn1 Zn1 74.50(7) 14_534 11_644 ?
O1 Zn1 Zn1 74.50(7) . 11_644 ?

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
C2 C1 C2 C3 0.4(3) 14_534 . . . ?
C1 C1 C2 C3 -179.6(3) 11_754 . . . ?
C1 C2 C3 N1 -0.9(6) . . . . ?
C1 C2 C3 C4 -178.8(5) . . . . ?
O2 C5 C6 C7 159.1(3) . . . . ?
O1 C5 C6 C7 -19.6(5) . . . . ?
O2 C5 C6 C8 -21.0(6) . . . . ?
O1 C5 C6 C8 160.4(4) . . . . ?
C8 C6 C7 C6 -0.9(3) . . . 5 ?
C5 C6 C7 C6 179.0(4) . . . 5 ?
C7 C6 C8 C9 1.8(6) . . . . ?
C5 C6 C8 C9 -178.1(3) . . . . ?
C6 C8 C9 C8 -0.9(3) . . . 5 ?
C6 C8 C9 C10 180(3) . . . 5 ?
C6 C8 C9 C10 178(3) . . . . ?
C2 C3 N1 C3 0.4(3) . . . 14_534 ?
C4 C3 N1 C3 177.9(7) . . . 14_534 ?
C2 C3 N1 Zn1 -179.6(3) . . . . ?
C4 C3 N1 Zn1 -2.1(7) . . . . ?
O2 C5 O1 Zn1 13.8(6) . . . . ?
C6 C5 O1 Zn1 -167.7(2) . . . . ?
O1 C5 O2 Zn1 13.7(5) . . . 11_644 ?
C6 C5 O2 Zn1 -164.9(3) . . . 11_644 ?
C3 N1 Zn1 O2 58.1(2) . . . 8_665 ?
C3 N1 Zn1 O2 -121.9(2) 14_534 . . 8_665 ?
C3 N1 Zn1 O2 -121.9(2) . . . 11_644 ?
C3 N1 Zn1 O2 58.1(2) 14_534 . . 11_644 ?
C3 N1 Zn1 O1 148.2(2) . . . 14_534 ?
C3 N1 Zn1 O1 -31.8(2) 14_534 . . 14_534 ?
C3 N1 Zn1 O1 -31.8(2) . . . . ?
C3 N1 Zn1 O1 148.2(2) 14_534 . . . ?
C3 N1 Zn1 Zn1 22(100) . . . 11_644 ?
C3 N1 Zn1 Zn1 -158(100) 14_534 . . 11_644 ?
C5 O1 Zn1 O2 61.8(3) . . . 8_665 ?
C5 O1 Zn1 O2 -106.3(3) . . . 11_644 ?
C5 O1 Zn1 N1 157.7(3) . . . . ?
C5 O1 Zn1 O1 -22.3(3) . . . 14_534 ?
C5 O1 Zn1 Zn1 -22.3(3) . . . 11_644 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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 1433848'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 N4 O12 Zn2'
_chemical_formula_sum            'C28 H36 N4 O12 Zn2'
_chemical_formula_weight         751.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  '-P 2yb'

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

_cell_length_a                   9.919(6)
_cell_length_b                   16.851(10)
_cell_length_c                   10.145(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.180(11)
_cell_angle_gamma                90.00
_cell_volume                     1693.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_process_details   sadabs

_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  'Bruker Smart Apex Duo CCD'
_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            10484
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.20
_reflns_number_total             5290
_reflns_number_gt                3613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0993P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         5290
_refine_ls_number_parameters     465
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.969
_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 0.9376(10) 0.3625(6) -0.3366(9) 0.042(2) Uani 1 1 d . . .
C2 C 0.8686(9) 0.3830(5) -0.4544(9) 0.037(2) Uani 1 1 d . . .
H2 H 0.7865 0.4096 -0.4538 0.044 Uiso 1 1 calc R . .
C3 C 0.9239(11) 0.3633(7) -0.5740(9) 0.045(2) Uani 1 1 d . . .
C4 C 1.0446(11) 0.3239(8) -0.5737(13) 0.066(4) Uani 1 1 d . . .
H4 H 1.0810 0.3115 -0.6537 0.079 Uiso 1 1 calc R . .
C5 C 1.1113(13) 0.3029(8) -0.4614(11) 0.062(3) Uani 1 1 d . . .
H5 H 1.1917 0.2748 -0.4645 0.074 Uiso 1 1 calc R . .
C6 C 0.8788(11) 0.3833(6) -0.2070(9) 0.046(3) Uani 1 1 d . . .
C7 C 0.8437(12) 0.3875(7) -0.7016(9) 0.049(3) Uani 1 1 d . . .
C8 C 0.4210(11) 0.2783(6) 0.0334(9) 0.045(3) Uani 1 1 d . . .
C9 C 0.4181(9) 0.2032(5) -0.0135(9) 0.033(2) Uani 1 1 d . . .
H9 H 0.4966 0.1798 -0.0414 0.040 Uiso 1 1 calc R . .
C10 C 0.2990(11) 0.1617(6) -0.0199(9) 0.044(2) Uani 1 1 d . . .
C11 C 0.1829(11) 0.1979(6) 0.0180(11) 0.046(2) Uani 1 1 d . . .
H11 H 0.1021 0.1698 0.0138 0.055 Uiso 1 1 calc R . .
C12 C 0.1846(11) 0.2731(8) 0.0607(11) 0.053(3) Uani 1 1 d . . .
H12 H 0.1055 0.2970 0.0859 0.064 Uiso 1 1 calc R . .
C13 C 0.3045(12) 0.3151(6) 0.0671(12) 0.053(3) Uani 1 1 d . . .
H13 H 0.3062 0.3679 0.0940 0.064 Uiso 1 1 calc R . .
C14 C 0.5542(11) 0.3236(6) 0.0353(9) 0.040(2) Uani 1 1 d . . .
C15 C 0.2990(10) 0.0763(6) -0.0674(9) 0.037(2) Uani 1 1 d . . .
C16 C 0.3128(12) 0.5610(7) 0.2201(11) 0.054(3) Uani 1 1 d . . .
H16 H 0.3778 0.6006 0.2154 0.064 Uiso 1 1 calc R . .
C17 C 0.0823(14) 0.5276(9) 0.2343(19) 0.093(5) Uani 1 1 d . . .
H17A H 0.0228 0.5294 0.1564 0.140 Uiso 1 1 calc R . .
H17B H 0.0323 0.5391 0.3103 0.140 Uiso 1 1 calc R . .
H17C H 0.1214 0.4756 0.2432 0.140 Uiso 1 1 calc R . .
C18 C 0.1463(15) 0.6685(8) 0.2285(19) 0.095(6) Uani 1 1 d . . .
H18A H 0.1222 0.6817 0.3161 0.143 Uiso 1 1 calc R . .
H18B H 0.0704 0.6775 0.1675 0.143 Uiso 1 1 calc R . .
H18C H 0.2206 0.7011 0.2048 0.143 Uiso 1 1 calc R . .
C19 C 0.6633(15) 0.5593(7) 0.4750(11) 0.063(3) Uani 1 1 d . B .
H19A H 0.7366 0.5636 0.4221 0.075 Uiso 0.67(5) 1 calc PR A 1
H19B H 0.7365 0.5638 0.4220 0.075 Uiso 0.33(5) 1 d PR A 2
C20A C 0.5727(17) 0.5733(10) 0.6882(15) 0.093(5) Uani 1 1 d . B 1
H20A H 0.5693 0.6197 0.7430 0.140 Uiso 1 1 calc R B 1
H20B H 0.5893 0.5274 0.7427 0.140 Uiso 1 1 calc R B 1
H20C H 0.4882 0.5672 0.6384 0.140 Uiso 1 1 calc R B 1
C21A C 0.8106(16) 0.6041(9) 0.6554(15) 0.088(5) Uani 1 1 d . B 1
H21A H 0.8781 0.5919 0.5942 0.131 Uiso 1 1 calc R B 1
H21B H 0.8292 0.5752 0.7359 0.131 Uiso 1 1 calc R B 1
H21C H 0.8117 0.6600 0.6736 0.131 Uiso 1 1 calc R B 1
C22 C 0.4658(15) 0.3646(8) 0.4645(12) 0.080(4) Uani 1 1 d D B 1
H22A H 0.4229 0.4095 0.4951 0.097 Uiso 0.71(5) 1 calc PR C 1
H22B H 0.4228 0.4095 0.4950 0.097 Uiso 0.29(5) 1 d PR C 2
C23A C 0.564(3) 0.2343(12) 0.509(2) 0.104(6) Uani 0.71(5) 1 d PDU B 1
H23A H 0.5049 0.1893 0.5137 0.156 Uiso 0.71(5) 1 calc PR C 1
H23B H 0.6429 0.2260 0.5660 0.156 Uiso 0.71(5) 1 calc PR C 1
H23C H 0.5898 0.2406 0.4196 0.156 Uiso 0.71(5) 1 calc PR C 1
C24A C 0.479(4) 0.3139(14) 0.6894(14) 0.107(7) Uani 0.71(5) 1 d PDU B 1
H24A H 0.5586 0.2952 0.7372 0.161 Uiso 0.71(5) 1 calc PR C 1
H24B H 0.4023 0.2835 0.7144 0.161 Uiso 0.71(5) 1 calc PR C 1
H24C H 0.4646 0.3689 0.7097 0.161 Uiso 0.71(5) 1 calc PR C 1
C23B C 0.611(5) 0.255(3) 0.538(6) 0.100(8) Uani 0.29(5) 1 d PDU B 2
H23D H 0.6170 0.2386 0.4482 0.150 Uiso 0.29(5) 1 calc PR C 2
H23E H 0.6033 0.2090 0.5934 0.150 Uiso 0.29(5) 1 calc PR C 2
H23F H 0.6912 0.2840 0.5660 0.150 Uiso 0.29(5) 1 calc PR C 2
C24B C 0.423(6) 0.297(3) 0.670(4) 0.096(8) Uani 0.29(5) 1 d PDU B 2
H24D H 0.3519 0.3355 0.6706 0.144 Uiso 0.29(5) 1 calc PR C 2
H24E H 0.4853 0.3056 0.7448 0.144 Uiso 0.29(5) 1 calc PR C 2
H24F H 0.3859 0.2446 0.6745 0.144 Uiso 0.29(5) 1 calc PR C 2
C25 C 0.819(2) 0.0538(12) 0.370(3) 0.137(9) Uani 1 1 d D A .
H25A H 0.8213 -0.0002 0.3888 0.164 Uiso 0.67(5) 1 calc PR A 1
H25B H 0.8203 -0.0002 0.3885 0.164 Uiso 0.33(5) 1 d PR A 2
C26A C 0.817(4) 0.1575(11) 0.205(3) 0.134(8) Uani 0.67(5) 1 d PDU A 1
H26A H 0.8290 0.1905 0.2822 0.201 Uiso 0.67(5) 1 calc PR A 1
H26B H 0.7360 0.1730 0.1555 0.201 Uiso 0.67(5) 1 calc PR A 1
H26C H 0.8929 0.1636 0.1516 0.201 Uiso 0.67(5) 1 calc PR A 1
C27A C 0.780(5) 0.0183(14) 0.140(3) 0.142(8) Uani 0.67(5) 1 d PDU A 1
H27A H 0.8555 0.0167 0.0852 0.214 Uiso 0.67(5) 1 calc PR A 1
H27B H 0.7003 0.0334 0.0883 0.214 Uiso 0.67(5) 1 calc PR A 1
H27C H 0.7670 -0.0332 0.1780 0.214 Uiso 0.67(5) 1 calc PR A 1
C26B C 0.753(9) 0.153(2) 0.207(3) 0.131(9) Uani 0.33(5) 1 d PDU A 2
H26D H 0.6587 0.1487 0.1821 0.197 Uiso 0.33(5) 1 calc PR A 2
H26E H 0.8004 0.1730 0.1341 0.197 Uiso 0.33(5) 1 calc PR A 2
H26F H 0.7654 0.1889 0.2805 0.197 Uiso 0.33(5) 1 calc PR A 2
C27B C 0.869(9) 0.031(4) 0.142(3) 0.133(9) Uani 0.33(5) 1 d PDU A 2
H27D H 0.9161 -0.0134 0.1808 0.200 Uiso 0.33(5) 1 calc PR A 2
H27E H 0.9314 0.0651 0.1000 0.200 Uiso 0.33(5) 1 calc PR A 2
H27F H 0.8007 0.0134 0.0785 0.200 Uiso 0.33(5) 1 calc PR A 2
C36 C 1.0626(11) 0.3225(7) -0.3406(12) 0.055(3) Uani 1 1 d . . .
H36 H 1.1115 0.3094 -0.2627 0.066 Uiso 1 1 calc R . .
N1 N 0.1860(9) 0.5844(6) 0.2239(10) 0.056(3) Uani 1 1 d . . .
N2 N 0.6799(12) 0.5818(7) 0.5990(11) 0.077(3) Uani 1 1 d . . .
N3 N 0.4941(12) 0.3052(7) 0.5495(10) 0.088(4) Uani 1 1 d DU . .
N4 N 0.8059(16) 0.0757(8) 0.245(2) 0.122(5) Uani 1 1 d DU . .
O1 O 0.9454(9) 0.3708(6) -0.1011(7) 0.073(3) Uani 1 1 d . . .
O2 O 0.7597(8) 0.4094(6) -0.2066(7) 0.062(2) Uani 1 1 d . . .
O3 O 0.7469(8) 0.4309(5) -0.6892(7) 0.063(2) Uani 1 1 d . . .
O4 O 0.8886(8) 0.3632(5) -0.8066(7) 0.0546(19) Uani 1 1 d . . .
O5 O 0.6577(8) 0.2897(5) -0.0027(9) 0.062(2) Uani 1 1 d . . .
O6 O 0.5595(7) 0.3965(5) 0.0722(6) 0.0500(16) Uani 1 1 d . . .
O7 O 0.3884(7) 0.0598(4) -0.1455(7) 0.0507(18) Uani 1 1 d . . .
O8 O 0.2124(8) 0.0293(5) -0.0291(7) 0.0505(18) Uani 1 1 d . . .
O9 O 0.3523(8) 0.4937(5) 0.2221(9) 0.064(2) Uani 1 1 d . . .
O10 O 0.5552(8) 0.5324(5) 0.4238(8) 0.062(2) Uani 1 1 d . . .
O11 O 0.4935(10) 0.3627(6) 0.3504(8) 0.075(2) Uani 1 1 d . . .
O12 O 0.828(3) 0.0993(19) 0.459(3) 0.274(17) Uani 1 1 d . . .
Zn1 Zn 0.78323(10) 0.40259(8) 0.01932(8) 0.0271(2) Uani 1 1 d . . .
Zn2 Zn 0.55260(13) 0.46171(10) 0.24613(11) 0.0513(4) 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 C2 1.387(13) . ?
C1 C36 1.414(15) . ?
C1 C6 1.509(14) . ?
C2 C3 1.399(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(16) . ?
C3 C7 1.536(13) . ?
C4 C5 1.333(17) . ?
C4 H4 0.9300 . ?
C5 C36 1.382(17) . ?
C5 H5 0.9300 . ?
C6 O1 1.247(12) . ?
C6 O2 1.260(13) . ?
C7 O3 1.219(13) . ?
C7 O4 1.246(12) . ?
C8 C9 1.351(14) . ?
C8 C13 1.371(15) . ?
C8 C14 1.525(15) . ?
C9 C10 1.371(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(15) . ?
C10 C15 1.518(14) . ?
C11 C12 1.339(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O5 1.254(13) . ?
C14 O6 1.286(12) . ?
C15 O8 1.246(12) . ?
C15 O7 1.254(11) . ?
C16 O9 1.200(13) . ?
C16 N1 1.320(15) . ?
C16 H16 0.9300 . ?
C17 N1 1.413(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N1 1.473(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O10 1.251(15) . ?
C19 N2 1.316(15) . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C20A N2 1.441(19) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A N2 1.438(17) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22 O11 1.205(14) . ?
C22 N3 1.341(17) . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?
C23A N3 1.452(14) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A N3 1.443(14) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C23B N3 1.447(14) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B N3 1.450(14) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25 O12 1.18(3) . ?
C25 N4 1.32(3) . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C26A N4 1.443(18) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A N4 1.448(18) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C26B N4 1.449(19) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B N4 1.448(18) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C36 H36 0.9300 . ?
O1 Zn1 2.141(9) . ?
O2 Zn1 2.293(7) . ?
O3 Zn2 2.068(8) 1_554 ?
O4 Zn1 2.109(7) 1_554 ?
O5 Zn1 2.278(8) . ?
O6 Zn2 2.083(7) . ?
O6 Zn1 2.314(7) . ?
O7 Zn2 2.045(8) 2_645 ?
O8 Zn1 2.137(8) 2_645 ?
O9 Zn2 2.060(8) . ?
O10 Zn2 2.160(7) . ?
O11 Zn2 2.078(9) . ?
Zn1 O4 2.109(7) 1_556 ?
Zn1 O8 2.137(8) 2_655 ?
Zn2 O7 2.045(8) 2_655 ?
Zn2 O3 2.068(8) 1_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
C2 C1 C36 119.1(9) . . ?
C2 C1 C6 119.8(9) . . ?
C36 C1 C6 121.2(9) . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 C7 122.9(10) . . ?
C2 C3 C7 117.3(9) . . ?
C5 C4 C3 121.6(12) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C36 120.9(12) . . ?
C4 C5 H5 119.6 . . ?
C36 C5 H5 119.6 . . ?
O1 C6 O2 120.5(10) . . ?
O1 C6 C1 120.0(10) . . ?
O2 C6 C1 119.5(8) . . ?
O3 C7 O4 127.3(10) . . ?
O3 C7 C3 116.5(9) . . ?
O4 C7 C3 116.1(10) . . ?
C9 C8 C13 120.7(10) . . ?
C9 C8 C14 118.3(10) . . ?
C13 C8 C14 120.8(9) . . ?
C8 C9 C10 119.7(9) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 119.5(9) . . ?
C9 C10 C15 118.9(9) . . ?
C11 C10 C15 121.5(10) . . ?
C12 C11 C10 120.9(10) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.6(10) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 119.4(10) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O5 C14 O6 120.3(10) . . ?
O5 C14 C8 119.4(9) . . ?
O6 C14 C8 120.2(9) . . ?
O8 C15 O7 125.4(9) . . ?
O8 C15 C10 119.5(9) . . ?
O7 C15 C10 115.1(9) . . ?
O9 C16 N1 126.3(11) . . ?
O9 C16 H16 116.9 . . ?
N1 C16 H16 116.9 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C19 N2 124.1(13) . . ?
O10 C19 H19A 118.0 . . ?
N2 C19 H19A 118.0 . . ?
O10 C19 H19B 118.0 . . ?
N2 C19 H19B 118.0 . . ?
H19A C19 H19B 0.2 . . ?
N2 C20A H20A 109.5 . . ?
N2 C20A H20B 109.5 . . ?
N2 C20A H20C 109.5 . . ?
N2 C21A H21A 109.5 . . ?
N2 C21A H21B 109.5 . . ?
N2 C21A H21C 109.5 . . ?
O11 C22 N3 123.1(12) . . ?
O11 C22 H22A 118.4 . . ?
N3 C22 H22A 118.4 . . ?
O11 C22 H22B 118.3 . . ?
N3 C22 H22B 118.5 . . ?
H22A C22 H22B 0.1 . . ?
N3 C23A H23A 109.5 . . ?
N3 C23A H23B 109.5 . . ?
N3 C23A H23C 109.5 . . ?
N3 C24A H24A 109.5 . . ?
N3 C24A H24B 109.5 . . ?
N3 C24A H24C 109.5 . . ?
N3 C23B H23D 109.5 . . ?
N3 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N3 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N3 C24B H24D 109.5 . . ?
N3 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
N3 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O12 C25 N4 123(2) . . ?
O12 C25 H25A 118.3 . . ?
N4 C25 H25A 118.3 . . ?
O12 C25 H25B 118.5 . . ?
N4 C25 H25B 118.1 . . ?
H25A C25 H25B 0.6 . . ?
N4 C26A H26A 109.5 . . ?
N4 C26A H26B 109.5 . . ?
N4 C26A H26C 109.5 . . ?
N4 C27A H27A 109.5 . . ?
N4 C27A H27B 109.5 . . ?
N4 C27A H27C 109.5 . . ?
N4 C26B H26D 109.5 . . ?
N4 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N4 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N4 C27B H27D 109.5 . . ?
N4 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N4 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C5 C36 C1 119.3(10) . . ?
C5 C36 H36 120.4 . . ?
C1 C36 H36 120.4 . . ?
C16 N1 C17 119.9(11) . . ?
C16 N1 C18 123.0(11) . . ?
C17 N1 C18 116.9(11) . . ?
C19 N2 C21A 121.2(13) . . ?
C19 N2 C20A 121.0(13) . . ?
C21A N2 C20A 117.2(12) . . ?
C22 N3 C24A 121.7(9) . . ?
C22 N3 C23B 121.7(9) . . ?
C24A N3 C23B 105(2) . . ?
C22 N3 C24B 121.3(9) . . ?
C24A N3 C24B 26(2) . . ?
C23B N3 C24B 116.1(15) . . ?
C22 N3 C23A 121.1(9) . . ?
C24A N3 C23A 116.3(14) . . ?
C23B N3 C23A 26(3) . . ?
C24B N3 C23A 115.0(19) . . ?
C25 N4 C26A 122.1(12) . . ?
C25 N4 C27B 121.5(12) . . ?
C26A N4 C27B 104(3) . . ?
C25 N4 C27A 121.4(12) . . ?
C26A N4 C27A 117(2) . . ?
C27B N4 C27A 37(3) . . ?
C25 N4 C26B 121.3(12) . . ?
C26A N4 C26B 25(3) . . ?
C27B N4 C26B 116(2) . . ?
C27A N4 C26B 111(3) . . ?
C6 O1 Zn1 94.1(7) . . ?
C6 O2 Zn1 86.7(5) . . ?
C7 O3 Zn2 147.6(7) . 1_554 ?
C7 O4 Zn1 115.4(7) . 1_554 ?
C14 O5 Zn1 92.4(6) . . ?
C14 O6 Zn2 138.5(6) . . ?
C14 O6 Zn1 89.9(6) . . ?
Zn2 O6 Zn1 104.5(3) . . ?
C15 O7 Zn2 136.7(7) . 2_645 ?
C15 O8 Zn1 129.6(7) . 2_645 ?
C16 O9 Zn2 124.2(8) . . ?
C19 O10 Zn2 121.1(8) . . ?
C22 O11 Zn2 123.5(9) . . ?
O4 Zn1 O8 105.5(3) 1_556 2_655 ?
O4 Zn1 O1 92.6(3) 1_556 . ?
O8 Zn1 O1 105.2(3) 2_655 . ?
O4 Zn1 O5 93.6(3) 1_556 . ?
O8 Zn1 O5 148.0(3) 2_655 . ?
O1 Zn1 O5 99.1(3) . . ?
O4 Zn1 O2 150.5(3) 1_556 . ?
O8 Zn1 O2 89.8(3) 2_655 . ?
O1 Zn1 O2 58.7(3) . . ?
O5 Zn1 O2 85.3(3) . . ?
O4 Zn1 O6 103.3(3) 1_556 . ?
O8 Zn1 O6 92.9(3) 2_655 . ?
O1 Zn1 O6 151.8(3) . . ?
O5 Zn1 O6 57.3(3) . . ?
O2 Zn1 O6 100.8(3) . . ?
O7 Zn2 O9 91.7(3) 2_655 . ?
O7 Zn2 O3 94.2(3) 2_655 1_556 ?
O9 Zn2 O3 168.3(3) . 1_556 ?
O7 Zn2 O11 179.3(3) 2_655 . ?
O9 Zn2 O11 88.5(4) . . ?
O3 Zn2 O11 85.5(4) 1_556 . ?
O7 Zn2 O6 88.8(3) 2_655 . ?
O9 Zn2 O6 96.6(3) . . ?
O3 Zn2 O6 93.6(3) 1_556 . ?
O11 Zn2 O6 91.8(3) . . ?
O7 Zn2 O10 88.9(3) 2_655 . ?
O9 Zn2 O10 85.5(3) . . ?
O3 Zn2 O10 84.6(3) 1_556 . ?
O11 Zn2 O10 90.5(4) . . ?
O6 Zn2 O10 177.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1433849'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N2 O8 Zn'
_chemical_formula_sum            'C28 H22 N2 O8 Zn'
_chemical_formula_weight         579.85

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   20.941(4)
_cell_length_b                   8.9021(18)
_cell_length_c                   15.065(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.91(3)
_cell_angle_gamma                90.00
_cell_volume                     2481.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_T_max  0.7985
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_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            9564
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.20
_reflns_number_total             2231
_reflns_number_gt                1934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0705P)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         2231
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.015
_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 0.09305(13) 0.8600(3) 0.12491(18) 0.0373(5) Uani 1 1 d . . .
C2 C 0.15549(13) 0.9461(3) 0.16998(19) 0.0379(6) Uani 1 1 d . . .
H2 H 0.1822 0.9476 0.2396 0.046 Uiso 1 1 calc R . .
C3 C 0.17861(13) 1.0295(3) 0.11319(19) 0.0383(5) Uani 1 1 d . . .
C4 C 0.13791(14) 1.0300(3) 0.00865(19) 0.0439(6) Uani 1 1 d . . .
H4 H 0.1522 1.0882 -0.0302 0.053 Uiso 1 1 calc R . .
C5 C 0.07620(15) 0.9433(3) -0.0364(2) 0.0495(7) Uani 1 1 d . . .
H5 H 0.0493 0.9421 -0.1061 0.059 Uiso 1 1 calc R . .
C6 C 0.05382(14) 0.8581(3) 0.02080(19) 0.0447(6) Uani 1 1 d . . .
H6 H 0.0124 0.7994 -0.0106 0.054 Uiso 1 1 calc R . .
C7 C 0.06892(13) 0.7726(3) 0.1891(2) 0.0400(6) Uani 1 1 d . . .
C8 C 0.24798(15) 1.1131(3) 0.1673(2) 0.0427(6) Uani 1 1 d . . .
C9 C -0.12084(13) 0.3537(3) 0.19893(18) 0.0392(6) Uani 1 1 d . . .
C10 C -0.18355(13) 0.2760(3) 0.13671(19) 0.0401(6) Uani 1 1 d . . .
H10 H -0.2039 0.2116 0.1652 0.048 Uiso 1 1 calc R . .
C11 C -0.21640(12) 0.2922(3) 0.03353(18) 0.0336(5) Uani 1 1 d . . .
C12 C -0.18283(14) 0.3916(3) -0.0036(2) 0.0444(6) Uani 1 1 d . . .
H12 H -0.2025 0.4075 -0.0724 0.053 Uiso 1 1 calc R . .
C13 C -0.12123(14) 0.4653(3) 0.06121(19) 0.0445(6) Uani 1 1 d . . .
H13 H -0.1001 0.5308 0.0344 0.053 Uiso 1 1 calc R . .
C14 C -0.08604(17) 0.3358(4) 0.3107(2) 0.0670(9) Uani 1 1 d . . .
H14A H -0.0345 0.3424 0.3380 0.100 Uiso 1 1 calc R . .
H14B H -0.0987 0.2397 0.3269 0.100 Uiso 1 1 calc R . .
H14C H -0.1026 0.4139 0.3389 0.100 Uiso 1 1 calc R . .
N1 N -0.08932(10) 0.4481(2) 0.16192(15) 0.0360(5) Uani 1 1 d . . .
O1 O 0.01650(9) 0.6811(2) 0.14482(14) 0.0458(4) Uani 1 1 d . . .
O2 O 0.09980(10) 0.7905(2) 0.28213(13) 0.0462(4) Uani 1 1 d . . .
O3 O 0.28520(12) 1.1059(2) 0.25755(15) 0.0594(6) Uani 1 1 d . . .
O4 O 0.26546(11) 1.1936(2) 0.10847(15) 0.0581(5) Uani 1 1 d . . .
H4A H 0.3054 1.2315 0.1420 0.087 Uiso 1 1 calc R . .
Zn1 Zn 0.0000 0.58391(4) 0.2500 0.03707(18) Uani 1 2 d S . .


_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(4) . ?
C1 C6 1.389(3) . ?
C1 C7 1.500(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(4) . ?
C3 C8 1.490(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.249(3) . ?
C7 O1 1.276(3) . ?
C8 O3 1.211(3) . ?
C8 O4 1.318(3) . ?
C9 N1 1.341(3) . ?
C9 C10 1.389(4) . ?
C9 C14 1.498(4) . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(4) . ?
C11 C11 1.495(5) 7_455 ?
C12 C13 1.367(4) . ?
C12 H12 0.9300 . ?
C13 N1 1.350(3) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N1 Zn1 2.097(2) . ?
O1 Zn1 1.9727(17) . ?
O4 H4A 0.8200 . ?
Zn1 O1 1.9727(17) 2 ?
Zn1 N1 2.097(2) 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
C2 C1 C6 118.9(2) . . ?
C2 C1 C7 119.7(2) . . ?
C6 C1 C7 121.4(2) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 C8 117.7(2) . . ?
C4 C3 C8 122.7(2) . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O2 C7 O1 122.3(2) . . ?
O2 C7 C1 120.2(2) . . ?
O1 C7 C1 117.5(2) . . ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C3 122.6(2) . . ?
O4 C8 C3 114.2(2) . . ?
N1 C9 C10 121.7(2) . . ?
N1 C9 C14 117.3(2) . . ?
C10 C9 C14 121.0(2) . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 115.9(2) . . ?
C10 C11 C11 121.5(3) . 7_455 ?
C12 C11 C11 122.6(3) . 7_455 ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 C12 123.6(2) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 N1 C13 117.2(2) . . ?
C9 N1 Zn1 124.41(17) . . ?
C13 N1 Zn1 118.15(17) . . ?
C7 O1 Zn1 106.97(16) . . ?
C8 O4 H4A 109.5 . . ?
O1 Zn1 O1 127.96(11) . 2 ?
O1 Zn1 N1 100.62(8) . . ?
O1 Zn1 N1 108.75(7) 2 . ?
O1 Zn1 N1 108.75(7) . 2 ?
O1 Zn1 N1 100.62(8) 2 2 ?
N1 Zn1 N1 109.61(11) . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1433850'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 N O5 Zn'
_chemical_formula_sum            'C15 H14 N O5 Zn'
_chemical_formula_weight         353.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   8.2249(16)
_cell_length_b                   9.8672(19)
_cell_length_c                   11.221(2)
_cell_angle_alpha                68.441(3)
_cell_angle_beta                 68.947(4)
_cell_angle_gamma                66.741(3)
_cell_volume                     753.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      25.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             362
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_process_details   sadabs

_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  'Bruker Smart Apex Duo CCD'
_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            4422
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.18
_reflns_number_total             2682
_reflns_number_gt                2353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0981P)²+2.0087P] 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     SHELXL
_refine_ls_extinction_coef       0.051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2682
_refine_ls_number_parameters     208
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3592(9) 0.1760(8) 0.9041(7) 0.0494(15) Uani 1 1 d . . .
C2 C 0.2737(10) 0.0634(7) 0.9425(7) 0.0513(16) Uani 1 1 d . . .
H2 H 0.1641 0.0695 1.0075 0.062 Uiso 1 1 calc R . .
C3 C 0.3515(9) -0.0566(8) 0.8843(8) 0.0533(16) Uani 1 1 d . . .
C4 C 0.5125(11) -0.0609(9) 0.7868(8) 0.0612(19) Uani 1 1 d . . .
H4 H 0.5625 -0.1388 0.7443 0.073 Uiso 1 1 calc R . .
C5 C 0.6023(11) 0.0463(9) 0.7500(8) 0.0612(19) Uani 1 1 d . . .
C6 C 0.5239(10) 0.1624(8) 0.8101(8) 0.0566(17) Uani 1 1 d . . .
H6 H 0.5834 0.2348 0.7870 0.068 Uiso 1 1 calc R . .
C7 C 0.2718(10) 0.3030(7) 0.9691(7) 0.0506(16) Uani 1 1 d . . .
C8 C 0.2697(10) -0.1827(9) 0.9333(8) 0.0585(18) Uani 1 1 d . . .
C9 C 0.7887(15) 0.0335(13) 0.6498(12) 0.102(4) Uani 1 1 d . . .
H9A H 0.8554 0.0807 0.6689 0.153 Uiso 1 1 calc R . .
H9B H 0.7715 0.0842 0.5621 0.153 Uiso 1 1 calc R . .
H9C H 0.8562 -0.0724 0.6557 0.153 Uiso 1 1 calc R . .
C10 C 0.1515(10) 0.3986(9) 0.6421(8) 0.0600(18) Uani 1 1 d . . .
C11 C 0.3166(11) 0.4063(10) 0.5511(9) 0.067(2) Uani 1 1 d . . .
H11 H 0.3678 0.3463 0.4917 0.080 Uiso 1 1 calc R . .
C12 C 0.4069(10) 0.5005(9) 0.5464(7) 0.0575(17) Uani 1 1 d . . .
C13 C 0.3210(11) 0.5922(10) 0.6312(8) 0.0622(19) Uani 1 1 d . . .
H13 H 0.3735 0.6613 0.6291 0.075 Uiso 1 1 calc R . .
C14 C 0.1575(11) 0.5821(9) 0.7191(8) 0.0602(18) Uani 1 1 d . . .
H14 H 0.1019 0.6461 0.7755 0.072 Uiso 1 1 calc R . .
C15 C 0.0550(13) 0.2936(12) 0.6473(10) 0.081(3) Uani 1 1 d . . .
H15A H 0.0524 0.2157 0.7296 0.121 Uiso 1 1 calc R . .
H15B H 0.1191 0.2467 0.5752 0.121 Uiso 1 1 calc R . .
H15C H -0.0678 0.3515 0.6402 0.121 Uiso 1 1 calc R . .
N1 N 0.0731(9) 0.4863(8) 0.7290(6) 0.0602(15) Uani 1 1 d . . .
O1 O 0.3671(8) 0.3807(7) 0.9637(6) 0.0684(14) Uani 1 1 d . . .
O2 O 0.1034(7) 0.3364(6) 1.0286(5) 0.0591(13) Uani 1 1 d . . .
O3 O 0.1607(8) -0.1996(7) 1.0485(7) 0.0762(17) Uani 1 1 d . . .
O4 O 0.3164(8) -0.2751(7) 0.8644(7) 0.0802(18) Uani 1 1 d . . .
O1W O -0.3610(7) 0.5139(7) 0.8066(6) 0.0658(14) Uani 1 1 d D . .
H1W H -0.458(10) 0.578(10) 0.841(10) 0.099 Uiso 1 1 d D . .
H2W H -0.446(11) 0.470(12) 0.844(10) 0.099 Uiso 1 1 d D . .
Zn1 Zn -0.14661(6) 0.43687(6) 0.92996(5) 0.0235(3) 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 C6 1.379(10) . ?
C1 C2 1.400(10) . ?
C1 C7 1.484(10) . ?
C2 C3 1.382(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(11) . ?
C3 C8 1.482(10) . ?
C4 C5 1.383(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(10) . ?
C5 C9 1.531(12) . ?
C6 H6 0.9300 . ?
C7 O1 1.269(8) . ?
C7 O2 1.269(9) . ?
C8 O4 1.267(9) . ?
C8 O3 1.276(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.358(10) . ?
C10 C11 1.385(11) . ?
C10 C15 1.510(11) . ?
C11 C12 1.378(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(11) . ?
C12 C12 1.510(15) 2_666 ?
C13 C14 1.368(11) . ?
C13 H13 0.9300 . ?
C14 N1 1.332(10) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N1 Zn1 2.356(6) . ?
O1 Zn1 2.324(5) 2_567 ?
O2 Zn1 2.378(5) . ?
O3 Zn1 2.309(6) 2_557 ?
O1W Zn1 2.351(6) . ?
O1W H1W 0.87(2) . ?
O1W H2W 0.87(2) . ?
Zn1 O3 2.309(6) 2_557 ?
Zn1 O1 2.324(5) 2_567 ?

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
C6 C1 C2 118.8(6) . . ?
C6 C1 C7 122.4(6) . . ?
C2 C1 C7 118.8(6) . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 118.4(7) . . ?
C4 C3 C8 121.3(7) . . ?
C2 C3 C8 120.1(7) . . ?
C3 C4 C5 122.3(7) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 118.0(7) . . ?
C6 C5 C9 119.9(7) . . ?
C4 C5 C9 122.0(7) . . ?
C5 C6 C1 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
O1 C7 O2 119.5(6) . . ?
O1 C7 C1 119.3(6) . . ?
O2 C7 C1 121.2(6) . . ?
O4 C8 O3 121.8(7) . . ?
O4 C8 C3 119.9(7) . . ?
O3 C8 C3 118.2(7) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 120.2(7) . . ?
N1 C10 C15 118.6(7) . . ?
C11 C10 C15 121.2(7) . . ?
C12 C11 C10 121.8(8) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 116.7(7) . . ?
C13 C12 C12 122.0(9) . 2_666 ?
C11 C12 C12 121.3(9) . 2_666 ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C14 C13 124.0(7) . . ?
N1 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 N1 C10 117.4(6) . . ?
C14 N1 Zn1 115.2(5) . . ?
C10 N1 Zn1 125.0(5) . . ?
C7 O1 Zn1 101.0(4) . 2_567 ?
C7 O2 Zn1 126.5(5) . . ?
C8 O3 Zn1 97.5(5) . 2_557 ?
Zn1 O1W H1W 108(8) . . ?
Zn1 O1W H2W 114(8) . . ?
H1W O1W H2W 72(9) . . ?
O3 Zn1 O1 126.6(2) 2_557 2_567 ?
O3 Zn1 O1W 81.0(2) 2_557 . ?
O1 Zn1 O1W 82.9(2) 2_567 . ?
O3 Zn1 N1 104.4(2) 2_557 . ?
O1 Zn1 N1 125.6(2) 2_567 . ?
O1W Zn1 N1 88.3(2) . . ?
O3 Zn1 O2 94.3(2) 2_557 . ?
O1 Zn1 O2 106.43(19) 2_567 . ?
O1W Zn1 O2 170.58(18) . . ?
N1 Zn1 O2 84.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.134
