# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xiong2
_database_code_depnum_ccdc_archive 'CCDC 1048011'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 Cd2 N5 O10'
_chemical_formula_weight         1005.55

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.2272(3)
_cell_length_b                   10.9734(4)
_cell_length_c                   20.8598(6)
_cell_angle_alpha                78.118(3)
_cell_angle_beta                 84.743(3)
_cell_angle_gamma                72.358(4)
_cell_volume                     1968.70(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6902
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.00

_exptl_crystal_description       good
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      1.7
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1006
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_T_max  0.8377
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13328
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6902
_reflns_number_gt                5402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0404P)²+5.2745P] 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         6902
_refine_ls_number_parameters     547
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.022
_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
Cd1 Cd 0.33537(4) 0.85482(4) 0.273252(17) 0.02902(11) Uani 1 1 d . . .
Cd2 Cd 0.01873(4) 0.72624(4) 0.232155(19) 0.03346(11) Uani 1 1 d . . .
N2 N 0.2717(5) 0.7414(4) 0.3752(2) 0.0332(10) Uani 1 1 d . . .
N1 N 0.3896(6) 0.9367(5) 0.1673(2) 0.0479(13) Uani 1 1 d . . .
C36 C 0.1855(6) 0.6069(5) 0.4942(2) 0.0302(11) Uani 1 1 d . . .
C39 C 0.1381(6) 0.5322(5) 0.5561(2) 0.0302(11) Uani 1 1 d . . .
C37 C 0.3075(6) 0.5472(5) 0.4555(3) 0.0348(12) Uani 1 1 d . . .
H37 H 0.3632 0.4607 0.4690 0.042 Uiso 1 1 calc R . .
C41 C -0.0079(6) 0.5714(5) 0.5822(3) 0.0363(13) Uani 1 1 d . . .
H41 H -0.0778 0.6474 0.5622 0.044 Uiso 1 1 calc R . .
C38 C 0.3442(6) 0.6177(5) 0.3972(3) 0.0345(12) Uani 1 1 d . . .
H38 H 0.4247 0.5761 0.3717 0.041 Uiso 1 1 calc R . .
C29 C 0.5269(7) 0.9423(6) 0.1494(3) 0.0436(14) Uani 1 1 d . . .
H29 H 0.5968 0.9273 0.1816 0.052 Uiso 1 1 calc R . .
C34 C 0.1559(6) 0.7996(6) 0.4121(3) 0.0415(14) Uani 1 1 d . . .
H34 H 0.1032 0.8866 0.3976 0.050 Uiso 1 1 calc R . .
C31 C 0.4761(7) 0.9875(6) 0.0348(3) 0.0480(16) Uani 1 1 d . . .
C35 C 0.1114(7) 0.7345(5) 0.4716(3) 0.0414(14) Uani 1 1 d . . .
H35 H 0.0304 0.7784 0.4960 0.050 Uiso 1 1 calc R . .
C40 C 0.2354(6) 0.4208(5) 0.5899(3) 0.0386(13) Uani 1 1 d . . .
H40 H 0.3358 0.3924 0.5749 0.046 Uiso 1 1 calc R . .
C30 C 0.5731(7) 0.9698(6) 0.0841(3) 0.0487(15) Uani 1 1 d . . .
H30 H 0.6710 0.9763 0.0738 0.058 Uiso 1 1 calc R . .
C12 C -0.0888(6) 1.1095(5) 0.2620(3) 0.0320(12) Uani 1 1 d . . .
C14 C -0.0289(7) 1.3145(6) 0.2349(3) 0.0471(15) Uani 1 1 d . . .
H14 H 0.0347 1.3634 0.2145 0.057 Uiso 1 1 calc R . .
C13 C 0.0059(6) 1.1853(5) 0.2318(3) 0.0391(13) Uani 1 1 d . . .
H13 H 0.0940 1.1469 0.2092 0.047 Uiso 1 1 calc R . .
C11 C -0.0500(6) 0.9732(5) 0.2533(2) 0.0306(12) Uani 1 1 d . . .
O5 O -0.1512(4) 0.9185(4) 0.2568(2) 0.0465(10) Uani 1 1 d . . .
O3 O 0.0860(4) 0.9125(3) 0.24023(18) 0.0372(9) Uani 1 1 d . . .
N3 N -0.0444(5) 0.6118(4) 0.3299(2) 0.0320(10) Uani 1 1 d . . .
C42 C -0.1857(6) 0.6488(6) 0.3545(3) 0.0406(14) Uani 1 1 d . . .
H42 H -0.2535 0.7248 0.3333 0.049 Uiso 1 1 calc R . .
C43 C 0.0487(6) 0.5036(5) 0.3616(3) 0.0381(13) Uani 1 1 d . . .
H43 H 0.1479 0.4764 0.3450 0.046 Uiso 1 1 calc R . .
O8 O -0.1599(5) 0.6690(4) 0.18326(19) 0.0560(12) Uani 1 1 d . . .
C15 C -0.0955(7) 0.6845(6) 0.1291(3) 0.0410(14) Uani 1 1 d . . .
O7 O 0.0166(6) 0.7308(6) 0.1231(2) 0.0786(16) Uani 1 1 d . . .
N5 N -0.3578(6) 0.5846(5) 0.1313(2) 0.0489(13) Uani 1 1 d . . .
H5A H -0.3717 0.6385 0.1575 0.059 Uiso 1 1 calc R . .
C16 C -0.1517(7) 0.6585(6) 0.0707(3) 0.0430(14) Uani 1 1 d . . .
C21 C -0.2757(7) 0.6082(6) 0.0736(3) 0.0443(15) Uani 1 1 d . . .
C7 C 0.5839(6) 1.1217(5) 0.3795(3) 0.0325(12) Uani 1 1 d . . .
C2 C 0.4517(6) 1.0837(5) 0.3871(2) 0.0306(12) Uani 1 1 d . . .
C3 C 0.3539(6) 1.1096(5) 0.4409(3) 0.0383(13) Uani 1 1 d . . .
H3 H 0.2638 1.0867 0.4454 0.046 Uiso 1 1 calc R . .
C5 C 0.5181(7) 1.2017(5) 0.4812(3) 0.0445(15) Uani 1 1 d . . .
H5 H 0.5420 1.2398 0.5131 0.053 Uiso 1 1 calc R . .
C4 C 0.3879(7) 1.1681(6) 0.4875(3) 0.0455(15) Uani 1 1 d . . .
H4 H 0.3214 1.1843 0.5232 0.055 Uiso 1 1 calc R . .
C6 C 0.6157(7) 1.1805(5) 0.4284(3) 0.0404(14) Uani 1 1 d . . .
H6 H 0.7043 1.2054 0.4247 0.048 Uiso 1 1 calc R . .
C1 C 0.4138(6) 1.0082(5) 0.3423(2) 0.0281(11) Uani 1 1 d . . .
O2 O 0.5181(4) 0.9262(4) 0.31787(19) 0.0406(9) Uani 1 1 d . . .
O1 O 0.2763(4) 1.0255(4) 0.33200(19) 0.0410(9) Uani 1 1 d . . .
N4 N 0.6855(5) 1.0948(4) 0.3277(2) 0.0390(11) Uani 1 1 d . . .
H4A H 0.6900 1.0263 0.3128 0.047 Uiso 1 1 calc R . .
C8 C 0.7810(6) 1.1678(5) 0.2974(3) 0.0330(12) Uani 1 1 d . . .
C9 C 0.7481(7) 1.2998(5) 0.2995(3) 0.0399(14) Uani 1 1 d . . .
H9 H 0.6614 1.3399 0.3224 0.048 Uiso 1 1 calc R . .
C24 C 0.3986(7) 0.6008(6) 0.2318(3) 0.0411(14) Uani 1 1 d . . .
O4 O 0.4837(5) 0.6630(4) 0.2426(2) 0.0538(11) Uani 1 1 d . . .
O6 O 0.2630(5) 0.6258(5) 0.2515(2) 0.0671(14) Uani 1 1 d . . .
C10 C 0.8415(7) 1.3712(6) 0.2685(3) 0.0457(15) Uani 1 1 d . . .
H10 H 0.8168 1.4592 0.2701 0.055 Uiso 1 1 calc R . .
C33 C 0.2940(9) 0.9578(11) 0.1200(3) 0.108(4) Uani 1 1 d . . .
H33 H 0.1951 0.9551 0.1317 0.130 Uiso 1 1 calc R . .
C32 C 0.3330(9) 0.9836(12) 0.0541(4) 0.119(4) Uani 1 1 d . . .
H32 H 0.2607 0.9984 0.0229 0.143 Uiso 1 1 calc R . .
C25 C 0.4624(6) 0.4875(5) 0.1979(3) 0.0351(13) Uani 1 1 d . . .
C26 C 0.4048(7) 0.3811(6) 0.2170(3) 0.0497(16) Uani 1 1 d . . .
H26 H 0.3252 0.3853 0.2480 0.060 Uiso 1 1 calc R . .
C27 C 0.4631(9) 0.2712(7) 0.1911(4) 0.063(2) Uani 1 1 d . . .
H27 H 0.4233 0.2013 0.2041 0.076 Uiso 1 1 calc R . .
C28 C 0.5794(9) 0.2648(7) 0.1463(4) 0.069(2) Uani 1 1 d . . .
H28 H 0.6199 0.1895 0.1289 0.083 Uiso 1 1 calc R . .
C22 C -0.4196(6) 0.4821(6) 0.1506(3) 0.0384(13) Uani 1 1 d . . .
C23 C -0.3625(7) 0.3654(6) 0.1264(3) 0.0554(17) Uani 1 1 d . . .
H23 H -0.2821 0.3577 0.0957 0.067 Uiso 1 1 calc R . .
C17 C -0.0770(8) 0.6852(7) 0.0110(3) 0.0621(19) Uani 1 1 d . . .
H17 H 0.0030 0.7210 0.0091 0.074 Uiso 1 1 calc R . .
C20 C -0.3191(8) 0.5879(7) 0.0145(3) 0.063(2) Uani 1 1 d . . .
H20 H -0.4032 0.5578 0.0148 0.076 Uiso 1 1 calc R . .
C19 C -0.2409(9) 0.6111(8) -0.0429(3) 0.071(2) Uani 1 1 d . . .
H19 H -0.2703 0.5942 -0.0809 0.086 Uiso 1 1 calc R . .
C18 C -0.1184(9) 0.6597(8) -0.0455(3) 0.076(2) Uani 1 1 d . . .
H18 H -0.0647 0.6749 -0.0848 0.091 Uiso 1 1 calc R . .
O1W O 0.0224(11) 0.1372(11) 0.4023(5) 0.216(5) Uani 1 1 d D . .
H1WA H -0.0656 0.1447 0.3843 0.323 Uiso 1 1 d RD . .
H1WB H 0.0890 0.0886 0.3750 0.323 Uiso 1 1 d RD . .
O2W O 0.9323(13) 0.0141(14) 0.0661(8) 0.289(8) Uani 1 1 d D . .
H2WA H 1.018(4) -0.030(6) 0.061(8) 0.433 Uiso 1 1 d D . .
H2WB H 0.929(14) 0.080(7) 0.040(6) 0.433 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
Cd1 N1 2.278(5) . ?
Cd1 O4 2.315(4) . ?
Cd1 O3 2.323(4) . ?
Cd1 O1 2.347(4) . ?
Cd1 N2 2.355(4) . ?
Cd1 O2 2.389(4) . ?
Cd2 O6 2.222(4) . ?
Cd2 O7 2.267(4) . ?
Cd2 N3 2.290(4) . ?
Cd2 O8 2.313(4) . ?
Cd2 O5 2.339(4) . ?
Cd2 O3 2.350(4) . ?
N2 C38 1.322(7) . ?
N2 C34 1.334(7) . ?
N1 C29 1.304(7) . ?
N1 C33 1.322(9) . ?
C36 C35 1.363(7) . ?
C36 C37 1.398(7) . ?
C36 C39 1.485(7) . ?
C39 C40 1.376(7) . ?
C39 C41 1.382(7) . ?
C37 C38 1.375(7) . ?
C41 C43 1.379(7) 2_566 ?
C29 C30 1.388(8) . ?
C34 C35 1.392(7) . ?
C31 C32 1.356(9) . ?
C31 C30 1.371(8) . ?
C31 C31 1.472(11) 2_675 ?
C40 C42 1.374(7) 2_566 ?
C12 C8 1.403(7) 1_455 ?
C12 C13 1.405(7) . ?
C12 C11 1.474(7) . ?
C14 C13 1.370(8) . ?
C14 C10 1.371(8) 1_455 ?
C11 O5 1.244(6) . ?
C11 O3 1.264(6) . ?
N3 C43 1.322(7) . ?
N3 C42 1.332(7) . ?
C42 C40 1.374(7) 2_566 ?
C43 C41 1.379(7) 2_566 ?
O8 C15 1.232(6) . ?
C15 O7 1.269(7) . ?
C15 C16 1.478(8) . ?
N5 C22 1.382(7) . ?
N5 C21 1.384(7) . ?
C16 C17 1.387(8) . ?
C16 C21 1.405(8) . ?
C21 C20 1.410(8) . ?
C7 N4 1.382(7) . ?
C7 C2 1.391(7) . ?
C7 C6 1.407(7) . ?
C2 C3 1.396(7) . ?
C2 C1 1.494(7) . ?
C3 C4 1.375(8) . ?
C5 C4 1.348(8) . ?
C5 C6 1.369(8) . ?
C1 O2 1.253(6) . ?
C1 O1 1.257(6) . ?
N4 C8 1.391(6) . ?
C8 C9 1.396(7) . ?
C8 C12 1.403(7) 1_655 ?
C9 C10 1.369(8) . ?
C24 O4 1.246(7) . ?
C24 O6 1.247(7) . ?
C24 C25 1.495(8) . ?
C10 C14 1.371(8) 1_655 ?
C33 C32 1.381(9) . ?
C25 C22 1.396(7) 1_655 ?
C25 C26 1.396(8) . ?
C26 C27 1.363(9) . ?
C27 C28 1.352(10) . ?
C28 C23 1.344(9) 1_655 ?
C22 C25 1.396(7) 1_455 ?
C22 C23 1.408(8) . ?
C23 C28 1.344(9) 1_455 ?
C17 C18 1.378(9) . ?
C20 C19 1.359(9) . ?
C19 C18 1.381(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
N1 Cd1 O4 81.34(17) . . ?
N1 Cd1 O3 85.36(15) . . ?
O4 Cd1 O3 112.37(15) . . ?
N1 Cd1 O1 107.63(17) . . ?
O4 Cd1 O1 155.35(15) . . ?
O3 Cd1 O1 91.52(13) . . ?
N1 Cd1 N2 170.11(17) . . ?
O4 Cd1 N2 91.52(15) . . ?
O3 Cd1 N2 91.10(14) . . ?
O1 Cd1 N2 81.66(14) . . ?
N1 Cd1 O2 94.35(16) . . ?
O4 Cd1 O2 102.27(14) . . ?
O3 Cd1 O2 144.85(12) . . ?
O1 Cd1 O2 55.02(12) . . ?
N2 Cd1 O2 93.84(14) . . ?
O6 Cd2 O7 100.62(18) . . ?
O6 Cd2 N3 89.27(16) . . ?
O7 Cd2 N3 139.77(17) . . ?
O6 Cd2 O8 131.50(18) . . ?
O7 Cd2 O8 56.03(15) . . ?
N3 Cd2 O8 88.34(14) . . ?
O6 Cd2 O5 133.55(16) . . ?
O7 Cd2 O5 109.03(19) . . ?
N3 Cd2 O5 90.32(15) . . ?
O8 Cd2 O5 94.90(15) . . ?
O6 Cd2 O3 83.48(17) . . ?
O7 Cd2 O3 105.04(16) . . ?
N3 Cd2 O3 114.84(14) . . ?
O8 Cd2 O3 139.81(15) . . ?
O5 Cd2 O3 55.07(12) . . ?
C38 N2 C34 117.5(5) . . ?
C38 N2 Cd1 122.1(3) . . ?
C34 N2 Cd1 120.4(4) . . ?
C29 N1 C33 116.7(5) . . ?
C29 N1 Cd1 120.3(4) . . ?
C33 N1 Cd1 121.8(4) . . ?
C35 C36 C37 116.8(5) . . ?
C35 C36 C39 122.4(5) . . ?
C37 C36 C39 120.8(5) . . ?
C40 C39 C41 116.6(5) . . ?
C40 C39 C36 122.3(5) . . ?
C41 C39 C36 121.1(5) . . ?
C38 C37 C36 119.3(5) . . ?
C43 C41 C39 119.1(5) 2_566 . ?
N2 C38 C37 123.7(5) . . ?
N1 C29 C30 122.8(6) . . ?
N2 C34 C35 122.1(5) . . ?
C32 C31 C30 115.7(6) . . ?
C32 C31 C31 122.4(7) . 2_675 ?
C30 C31 C31 121.9(7) . 2_675 ?
C36 C35 C34 120.6(5) . . ?
C42 C40 C39 120.7(5) 2_566 . ?
C31 C30 C29 120.8(6) . . ?
C8 C12 C13 118.7(5) 1_455 . ?
C8 C12 C11 122.6(5) 1_455 . ?
C13 C12 C11 118.7(5) . . ?
C13 C14 C10 119.4(5) . 1_455 ?
C14 C13 C12 121.4(5) . . ?
O5 C11 O3 119.6(5) . . ?
O5 C11 C12 120.3(5) . . ?
O3 C11 C12 120.0(5) . . ?
C11 O5 Cd2 93.2(3) . . ?
C11 O3 Cd1 144.1(3) . . ?
C11 O3 Cd2 92.1(3) . . ?
Cd1 O3 Cd2 110.34(14) . . ?
C43 N3 C42 116.9(5) . . ?
C43 N3 Cd2 123.7(3) . . ?
C42 N3 Cd2 119.2(4) . . ?
N3 C42 C40 122.6(5) . 2_566 ?
N3 C43 C41 124.1(5) . 2_566 ?
C15 O8 Cd2 91.9(3) . . ?
O8 C15 O7 118.7(5) . . ?
O8 C15 C16 121.6(5) . . ?
O7 C15 C16 119.6(5) . . ?
C15 O7 Cd2 93.1(3) . . ?
C22 N5 C21 125.9(5) . . ?
C17 C16 C21 119.7(6) . . ?
C17 C16 C15 117.6(5) . . ?
C21 C16 C15 122.7(5) . . ?
N5 C21 C16 122.0(5) . . ?
N5 C21 C20 120.4(5) . . ?
C16 C21 C20 117.5(6) . . ?
N4 C7 C2 120.7(5) . . ?
N4 C7 C6 121.2(5) . . ?
C2 C7 C6 118.0(5) . . ?
C7 C2 C3 119.0(5) . . ?
C7 C2 C1 122.9(5) . . ?
C3 C2 C1 117.9(5) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C5 C6 120.9(5) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C6 C7 121.1(5) . . ?
O2 C1 O1 121.4(5) . . ?
O2 C1 C2 119.9(5) . . ?
O1 C1 C2 118.7(4) . . ?
C1 O2 Cd1 90.8(3) . . ?
C1 O1 Cd1 92.6(3) . . ?
C7 N4 C8 126.3(4) . . ?
N4 C8 C9 121.6(5) . . ?
N4 C8 C12 119.7(5) . 1_655 ?
C9 C8 C12 118.6(5) . 1_655 ?
C10 C9 C8 121.1(5) . . ?
O4 C24 O6 122.0(6) . . ?
O4 C24 C25 119.4(5) . . ?
O6 C24 C25 118.5(6) . . ?
C24 O4 Cd1 108.8(4) . . ?
C24 O6 Cd2 149.4(4) . . ?
C9 C10 C14 120.8(5) . 1_655 ?
N1 C33 C32 123.6(7) . . ?
C31 C32 C33 120.3(7) . . ?
C22 C25 C26 119.5(5) 1_655 . ?
C22 C25 C24 122.7(5) 1_655 . ?
C26 C25 C24 117.7(5) . . ?
C27 C26 C25 121.2(6) . . ?
C28 C27 C26 119.4(6) . . ?
C23 C28 C27 121.1(7) 1_655 . ?
N5 C22 C25 121.1(5) . 1_455 ?
N5 C22 C23 122.1(5) . . ?
C25 C22 C23 116.7(5) 1_455 . ?
C28 C23 C22 122.0(6) 1_455 . ?
C18 C17 C16 121.5(7) . . ?
C19 C20 C21 121.6(6) . . ?
C20 C19 C18 120.7(6) . . ?
C17 C18 C19 118.9(7) . . ?

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
N5 H5A O4 0.86 2.13 2.775(6) 131.3 1_455
N5 H5A O8 0.86 2.21 2.678(6) 114.0 .
N4 H4A O5 0.86 2.03 2.684(6) 132.4 1_655
N4 H4A O2 0.86 2.17 2.793(5) 129.0 .
O1W H1WB O1 0.92 1.88 2.741(10) 155.6 1_545

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_cd1
_database_code_depnum_ccdc_archive 'CCDC 1048012'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 Cd N3 O4'
_chemical_formula_weight         525.82

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/C

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

_cell_length_a                   11.667(4)
_cell_length_b                   9.677(3)
_cell_length_c                   19.320(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.150(4)
_cell_angle_gamma                90.00
_cell_volume                     2168.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3711
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.00

_exptl_crystal_description       good
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      1.600
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_T_max  0.8426
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13293
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3711
_reflns_number_gt                3288
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0238P)²+2.1115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3711
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.077
_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
Cd1 Cd 0.852741(18) 0.11110(3) 0.189149(11) 0.03881(9) Uani 1 1 d U . .
N1 N 0.8706(2) 0.1275(3) 0.30993(14) 0.0447(7) Uani 1 1 d . . .
C1 C 0.8573(3) 0.0184(4) 0.34927(17) 0.0455(8) Uani 1 1 d . . .
H1 H 0.8386 -0.0655 0.3275 0.055 Uiso 1 1 calc R . .
C3 C 0.8973(3) 0.1448(5) 0.45319(18) 0.0591(10) Uani 1 1 d . . .
H3 H 0.9055 0.1506 0.5015 0.071 Uiso 1 1 calc R . .
C2 C 0.8697(3) 0.0223(4) 0.42065(18) 0.0553(10) Uani 1 1 d . . .
H2 H 0.8594 -0.0571 0.4464 0.066 Uiso 1 1 calc R . .
C5 C 0.8985(4) 0.2453(4) 0.3427(2) 0.0673(12) Uani 1 1 d . . .
H5 H 0.9091 0.3235 0.3161 0.081 Uiso 1 1 calc R . .
C4 C 0.9124(4) 0.2574(5) 0.4140(2) 0.0706(12) Uani 1 1 d . . .
H4 H 0.9320 0.3420 0.4349 0.085 Uiso 1 1 calc R . .
C10 C 0.8385(3) 0.4367(4) 0.1536(2) 0.0568(10) Uani 1 1 d . . .
H10 H 0.9042 0.4400 0.1854 0.068 Uiso 1 1 calc R . .
C6 C 0.6874(3) 0.3158(4) 0.0994(2) 0.0578(10) Uani 1 1 d . . .
H6 H 0.6462 0.2338 0.0927 0.069 Uiso 1 1 calc R . .
C7 C 0.6492(4) 0.4298(5) 0.0621(2) 0.0730(12) Uani 1 1 d . . .
H7 H 0.5830 0.4249 0.0308 0.088 Uiso 1 1 calc R . .
C8 C 0.7088(5) 0.5508(5) 0.0711(2) 0.0740(13) Uani 1 1 d . . .
H8 H 0.6846 0.6291 0.0457 0.089 Uiso 1 1 calc R . .
C9 C 0.8044(4) 0.5544(4) 0.1179(2) 0.0701(12) Uani 1 1 d . . .
H9 H 0.8462 0.6358 0.1255 0.084 Uiso 1 1 calc R . .
N2 N 0.7816(2) 0.3177(3) 0.14502(14) 0.0462(7) Uani 1 1 d . . .
C11 C 1.0567(3) 0.1256(3) 0.13584(15) 0.0358(7) Uani 1 1 d . . .
C17 C 1.1748(3) 0.0978(3) 0.03776(15) 0.0433(8) Uani 1 1 d . . .
H17 H 1.1060 0.0819 0.0099 0.052 Uiso 1 1 calc R . .
C12 C 1.1713(2) 0.1253(3) 0.10816(14) 0.0314(7) Uani 1 1 d . . .
O1 O 0.97029(19) 0.0820(3) 0.09873(12) 0.0584(7) Uani 1 1 d . . .
C13 C 1.2761(2) 0.1485(3) 0.15035(14) 0.0329(7) Uani 1 1 d . . .
O2 O 1.04761(18) 0.1678(3) 0.19643(11) 0.0570(7) Uani 1 1 d . . .
C15 C 1.3782(3) 0.1190(4) 0.04906(17) 0.0489(9) Uani 1 1 d . . .
H15 H 1.4474 0.1177 0.0293 0.059 Uiso 1 1 calc R . .
C16 C 1.2765(3) 0.0933(4) 0.00806(16) 0.0511(9) Uani 1 1 d . . .
H16 H 1.2766 0.0732 -0.0390 0.061 Uiso 1 1 calc R . .
C14 C 1.3785(3) 0.1465(4) 0.11850(16) 0.0442(8) Uani 1 1 d . . .
H14 H 1.4481 0.1642 0.1451 0.053 Uiso 1 1 calc R . .
N3 N 1.2765(2) 0.1769(3) 0.22017(12) 0.0430(7) Uani 1 1 d . . .
H3A H 1.2108 0.1928 0.2350 0.052 Uiso 1 1 calc R . .
C18 C 1.3739(2) 0.1825(4) 0.26949(14) 0.0359(7) Uani 1 1 d . . .
C19 C 1.4557(3) 0.0774(4) 0.27229(17) 0.0504(9) Uani 1 1 d . . .
H19 H 1.4458 0.0040 0.2411 0.060 Uiso 1 1 calc R . .
O4 O 0.80329(18) -0.1202(2) 0.19918(11) 0.0435(5) Uani 1 1 d . . .
C20 C 0.6981(3) -0.0968(3) 0.18020(14) 0.0344(7) Uani 1 1 d . . .
O3 O 0.66514(18) 0.0198(2) 0.15857(12) 0.0473(6) Uani 1 1 d U . .
C21 C 0.6125(2) -0.2093(3) 0.18233(14) 0.0318(7) Uani 1 1 d . . .
C22 C 0.5133(3) -0.2079(4) 0.13460(16) 0.0434(8) Uani 1 1 d . . .
H22 H 0.5021 -0.1354 0.1030 0.052 Uiso 1 1 calc R . .
C23 C 0.4324(3) -0.3107(4) 0.13322(18) 0.0547(10) Uani 1 1 d . . .
H23 H 0.3668 -0.3073 0.1014 0.066 Uiso 1 1 calc R . .
C24 C 0.4489(3) -0.4190(4) 0.17924(19) 0.0589(11) Uani 1 1 d . . .
H24 H 0.3952 -0.4903 0.1776 0.071 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
Cd1 N2 2.294(3) . ?
Cd1 O4 2.325(2) . ?
Cd1 N1 2.326(3) . ?
Cd1 O2 2.328(2) . ?
Cd1 O1 2.351(2) . ?
Cd1 O3 2.375(2) . ?
N1 C1 1.320(4) . ?
N1 C5 1.327(5) . ?
C1 C2 1.372(5) . ?
C3 C4 1.350(6) . ?
C3 C2 1.364(5) . ?
C5 C4 1.374(5) . ?
C10 N2 1.331(5) . ?
C10 C9 1.369(6) . ?
C6 N2 1.332(4) . ?
C6 C7 1.367(5) . ?
C7 C8 1.363(6) . ?
C8 C9 1.358(6) . ?
C11 O1 1.247(4) . ?
C11 O2 1.255(4) . ?
C11 C12 1.492(4) . ?
C17 C16 1.372(5) . ?
C17 C12 1.391(4) . ?
C12 C13 1.412(4) . ?
C13 N3 1.376(4) . ?
C13 C14 1.401(4) . ?
C15 C14 1.367(4) . ?
C15 C16 1.377(5) . ?
N3 C18 1.404(3) . ?
C18 C19 1.392(4) . ?
C18 C21 1.399(4) 2_755 ?
C19 C24 1.376(5) 2_755 ?
O4 C20 1.263(4) . ?
C20 O3 1.250(4) . ?
C20 C21 1.481(4) . ?
C21 C18 1.399(4) 2_745 ?
C21 C22 1.400(4) . ?
C22 C23 1.369(5) . ?
C23 C24 1.375(5) . ?
C24 C19 1.376(5) 2_745 ?

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
N2 Cd1 O4 141.90(9) . . ?
N2 Cd1 N1 107.65(10) . . ?
O4 Cd1 N1 88.77(9) . . ?
N2 Cd1 O2 97.44(10) . . ?
O4 Cd1 O2 118.11(9) . . ?
N1 Cd1 O2 86.64(9) . . ?
N2 Cd1 O1 92.57(10) . . ?
O4 Cd1 O1 96.69(9) . . ?
N1 Cd1 O1 139.22(9) . . ?
O2 Cd1 O1 55.21(8) . . ?
N2 Cd1 O3 86.81(9) . . ?
O4 Cd1 O3 55.42(8) . . ?
N1 Cd1 O3 104.83(9) . . ?
O2 Cd1 O3 166.02(8) . . ?
O1 Cd1 O3 111.47(8) . . ?
C1 N1 C5 116.8(3) . . ?
C1 N1 Cd1 121.3(2) . . ?
C5 N1 Cd1 121.9(2) . . ?
N1 C1 C2 123.4(3) . . ?
C4 C3 C2 118.8(3) . . ?
C3 C2 C1 118.8(4) . . ?
N1 C5 C4 123.3(4) . . ?
C3 C4 C5 119.0(4) . . ?
N2 C10 C9 122.9(4) . . ?
N2 C6 C7 122.5(4) . . ?
C8 C7 C6 119.5(4) . . ?
C9 C8 C7 118.5(4) . . ?
C8 C9 C10 119.2(4) . . ?
C10 N2 C6 117.4(3) . . ?
C10 N2 Cd1 123.5(2) . . ?
C6 N2 Cd1 118.3(2) . . ?
O1 C11 O2 120.2(3) . . ?
O1 C11 C12 119.6(3) . . ?
O2 C11 C12 120.2(3) . . ?
C16 C17 C12 122.1(3) . . ?
C17 C12 C13 118.7(3) . . ?
C17 C12 C11 118.2(3) . . ?
C13 C12 C11 123.1(3) . . ?
C11 O1 Cd1 91.86(19) . . ?
N3 C13 C14 121.3(3) . . ?
N3 C13 C12 120.6(3) . . ?
C14 C13 C12 118.0(3) . . ?
C11 O2 Cd1 92.69(18) . . ?
C14 C15 C16 120.8(3) . . ?
C17 C16 C15 118.9(3) . . ?
C15 C14 C13 121.4(3) . . ?
C13 N3 C18 126.2(2) . . ?
C19 C18 C21 119.5(3) . 2_755 ?
C19 C18 N3 120.0(3) . . ?
C21 C18 N3 120.4(3) 2_755 . ?
C24 C19 C18 120.6(3) 2_755 . ?
C20 O4 Cd1 92.60(19) . . ?
O3 C20 O4 120.9(3) . . ?
O3 C20 C21 119.2(3) . . ?
O4 C20 C21 119.8(3) . . ?
C20 O3 Cd1 90.59(18) . . ?
C18 C21 C22 118.2(3) 2_745 . ?
C18 C21 C20 122.7(3) 2_745 . ?
C22 C21 C20 119.2(3) . . ?
C23 C22 C21 121.7(3) . . ?
C22 C23 C24 119.5(3) . . ?
C23 C24 C19 120.4(3) . 2_745 ?

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
N3 H3A O4 0.86 2.23 2.731(3) 117.2 2_755
N3 H3A O2 0.86 1.98 2.662(3) 135.0 .

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.359
_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_zn1
_database_code_depnum_ccdc_archive 'CCDC 1048013'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 N2 O8 Zn2'
_chemical_formula_weight         641.18

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/C

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

_cell_length_a                   11.5015(7)
_cell_length_b                   12.6151(6)
_cell_length_c                   19.6648(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.658(4)
_cell_angle_gamma                90.00
_cell_volume                     2527.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5757
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.51

_exptl_crystal_description       nice
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_T_max  0.7580
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19142
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5757
_reflns_number_gt                5171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0367P)²+12.5776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5757
_refine_ls_number_parameters     361
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.148
_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 0.00664(5) 0.75274(4) 0.72530(3) 0.02874(15) Uani 1 1 d U . .
Zn2 Zn -0.12091(5) 0.50070(4) 0.71512(3) 0.02795(15) Uani 1 1 d . . .
O2 O 0.0122(4) 0.4788(4) 0.6777(2) 0.0559(12) Uani 1 1 d . . .
O7 O 0.1488(3) 0.2678(3) 0.7616(2) 0.0361(8) Uani 1 1 d . . .
O3 O 0.0373(4) 0.8895(4) 0.6843(3) 0.0657(14) Uani 1 1 d U . .
O4 O -0.0179(4) 1.0519(4) 0.6762(2) 0.0539(9) Uani 1 1 d U . .
O5 O 0.1607(4) 0.7409(3) 0.8235(2) 0.0418(9) Uani 1 1 d . . .
O6 O 0.2568(4) 0.9000(3) 0.8508(2) 0.0435(9) Uani 1 1 d . . .
O1 O -0.0015(4) 0.6510(4) 0.6519(2) 0.0579(8) Uani 1 1 d U . .
O8 O 0.2466(4) 0.1101(3) 0.7958(2) 0.0533(11) Uani 1 1 d . . .
N1 N 0.2365(4) 0.3917(3) 0.6837(2) 0.0340(9) Uani 1 1 d . . .
H1 H 0.1758 0.3809 0.6969 0.041 Uiso 1 1 calc R . .
N2 N 0.2446(4) 0.6092(3) 0.9452(2) 0.0417(11) Uani 1 1 d . . .
H2 H 0.1833 0.6262 0.9006 0.050 Uiso 1 1 calc R . .
C1 C 0.0403(7) 0.5581(6) 0.6497(4) 0.0558(10) Uani 1 1 d U . .
C2 C 0.1154(5) 0.5444(4) 0.6085(3) 0.0328(10) Uani 1 1 d . . .
C3 C 0.0931(6) 0.6158(4) 0.5480(3) 0.0495(15) Uani 1 1 d . . .
H3 H 0.0332 0.6707 0.5377 0.059 Uiso 1 1 calc R . .
C4 C 0.1564(6) 0.6067(5) 0.5043(4) 0.0547(16) Uani 1 1 d . . .
H4 H 0.1413 0.6555 0.4656 0.066 Uiso 1 1 calc R . .
C5 C 0.2414(6) 0.5258(5) 0.5180(3) 0.0524(16) Uani 1 1 d . . .
H5 H 0.2842 0.5186 0.4881 0.063 Uiso 1 1 calc R . .
C6 C 0.2656(5) 0.4542(5) 0.5754(3) 0.0410(12) Uani 1 1 d . . .
H6 H 0.3226 0.3982 0.5824 0.049 Uiso 1 1 calc R . .
C7 C 0.2074(4) 0.4624(4) 0.6239(3) 0.0297(9) Uani 1 1 d . . .
C8 C 0.3527(5) 0.3366(4) 0.7246(3) 0.0291(9) Uani 1 1 d . . .
C9 C 0.4710(5) 0.3704(5) 0.7273(3) 0.0410(12) Uani 1 1 d . . .
H9 H 0.4723 0.4330 0.7026 0.049 Uiso 1 1 calc R . .
C10 C 0.5846(5) 0.3136(6) 0.7652(4) 0.0518(15) Uani 1 1 d . . .
H10 H 0.6611 0.3373 0.7651 0.062 Uiso 1 1 calc R . .
C11 C 0.5867(6) 0.2213(6) 0.8038(4) 0.0547(16) Uani 1 1 d . . .
H11 H 0.6636 0.1820 0.8287 0.066 Uiso 1 1 calc R . .
C12 C 0.4742(5) 0.1888(4) 0.8048(3) 0.0428(12) Uani 1 1 d . . .
H12 H 0.4760 0.1275 0.8316 0.051 Uiso 1 1 calc R . .
C13 C 0.3564(4) 0.2447(4) 0.7666(3) 0.0292(9) Uani 1 1 d . . .
C14 C 0.2424(5) 0.2045(4) 0.7748(3) 0.0318(10) Uani 1 1 d . . .
C15 C -0.0313(6) 0.9673(5) 0.6430(3) 0.0515(10) Uani 1 1 d U . .
C20 C 0.2533(5) 0.8030(4) 0.8644(3) 0.0318(10) Uani 1 1 d . . .
C22 C 0.4859(5) 0.8130(5) 0.9607(4) 0.0464(13) Uani 1 1 d . . .
H22 H 0.4882 0.8778 0.9388 0.056 Uiso 1 1 calc R . .
C21 C 0.3670(5) 0.7587(4) 0.9329(3) 0.0308(9) Uani 1 1 d . . .
C26 C 0.3621(5) 0.6630(4) 0.9690(3) 0.0306(10) Uani 1 1 d . . .
C25 C 0.4793(5) 0.6243(4) 1.0278(3) 0.0418(12) Uani 1 1 d . . .
H25 H 0.4788 0.5604 1.0513 0.050 Uiso 1 1 calc R . .
C27 C 0.2123(5) 0.5317(4) 0.9834(3) 0.0404(12) Uani 1 1 d . . .
C16 C -0.1129(5) 0.9573(4) 0.5581(3) 0.0426(12) Uani 1 1 d . . .
C23 C 0.5997(6) 0.7742(6) 1.0193(4) 0.0537(15) Uani 1 1 d . . .
H23 H 0.6779 0.8117 1.0368 0.064 Uiso 1 1 calc R . .
C24 C 0.5956(6) 0.6784(5) 1.0518(3) 0.0483(14) Uani 1 1 d . . .
H24 H 0.6725 0.6499 1.0904 0.058 Uiso 1 1 calc R . .
C17 C -0.0831(7) 0.8790(5) 0.5200(5) 0.068(2) Uani 1 1 d . . .
H17 H -0.0176 0.8303 0.5482 0.082 Uiso 1 1 calc R . .
C18 C -0.1463(9) 0.8710(7) 0.4430(6) 0.093(3) Uani 1 1 d . . .
H18 H -0.1261 0.8163 0.4185 0.111 Uiso 1 1 calc R . .
C19 C -0.2418(9) 0.9448(8) 0.4005(5) 0.089(3) Uani 1 1 d . . .
H19 H -0.2845 0.9402 0.3473 0.107 Uiso 1 1 calc R . .
C28 C 0.2742(7) 0.5253(6) 1.0637(3) 0.0627(19) Uani 1 1 d . . .
H28 H 0.3372 0.5752 1.0929 0.075 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 O1 1.900(4) . ?
Zn1 O5 1.927(4) . ?
Zn1 O7 1.930(3) 2_556 ?
Zn1 O3 2.004(4) . ?
Zn2 O8 1.937(4) 2_556 ?
Zn2 O6 1.963(4) 2_546 ?
Zn2 O2 2.002(4) . ?
Zn2 O4 2.090(4) 2_546 ?
Zn2 O3 2.245(6) 2_546 ?
Zn2 C15 2.548(6) 2_546 ?
O2 C1 1.255(8) . ?
O7 C14 1.267(6) . ?
O7 Zn1 1.930(3) 2_546 ?
O3 C15 1.284(7) . ?
O3 Zn2 2.245(6) 2_556 ?
O4 C15 1.223(8) . ?
O4 Zn2 2.090(4) 2_556 ?
O5 C20 1.266(6) . ?
O6 C20 1.258(6) . ?
O6 Zn2 1.963(4) 2_556 ?
O1 C1 1.276(7) . ?
O8 C14 1.255(6) . ?
O8 Zn2 1.937(4) 2_546 ?
N1 C8 1.384(6) . ?
N1 C7 1.388(6) . ?
N1 H1 0.8600 . ?
N2 C27 1.384(6) . ?
N2 C26 1.386(6) . ?
N2 H2 0.8600 . ?
C1 C2 1.443(8) . ?
C2 C7 1.409(6) . ?
C2 C3 1.417(8) . ?
C3 C4 1.365(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(7) . ?
C6 H6 0.9300 . ?
C8 C9 1.404(7) . ?
C8 C13 1.413(6) . ?
C9 C10 1.368(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.482(7) . ?
C15 C16 1.493(8) . ?
C15 Zn2 2.548(6) 2_556 ?
C20 C21 1.483(7) . ?
C22 C23 1.371(8) . ?
C22 C21 1.394(7) . ?
C22 H22 0.9300 . ?
C21 C26 1.415(6) . ?
C26 C25 1.395(7) . ?
C25 C24 1.375(8) . ?
C25 H25 0.9300 . ?
C27 C28 1.401(7) . ?
C27 C16 1.410(7) 2_546 ?
C16 C17 1.376(9) . ?
C16 C27 1.410(7) 2_556 ?
C23 C24 1.377(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C17 C18 1.344(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(12) . ?
C18 H18 0.9300 . ?
C19 C28 1.381(9) 2_556 ?
C19 H19 0.9300 . ?
C28 C19 1.381(9) 2_546 ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 113.99(18) . . ?
O1 Zn1 O7 116.47(18) . 2_556 ?
O5 Zn1 O7 110.58(16) . 2_556 ?
O1 Zn1 O3 103.4(2) . . ?
O5 Zn1 O3 102.61(18) . . ?
O7 Zn1 O3 108.42(16) 2_556 . ?
O8 Zn2 O6 93.64(16) 2_556 2_546 ?
O8 Zn2 O2 135.8(2) 2_556 . ?
O6 Zn2 O2 100.27(17) 2_546 . ?
O8 Zn2 O4 93.99(17) 2_556 2_546 ?
O6 Zn2 O4 150.60(19) 2_546 2_546 ?
O2 Zn2 O4 93.84(17) . 2_546 ?
O8 Zn2 O3 122.32(18) 2_556 2_546 ?
O6 Zn2 O3 93.52(16) 2_546 2_546 ?
O2 Zn2 O3 98.61(18) . 2_546 ?
O4 Zn2 O3 58.69(16) 2_546 2_546 ?
O8 Zn2 C15 109.69(19) 2_556 2_546 ?
O6 Zn2 C15 123.2(2) 2_546 2_546 ?
O2 Zn2 C15 97.23(19) . 2_546 ?
O4 Zn2 C15 28.46(19) 2_546 2_546 ?
O3 Zn2 C15 30.24(18) 2_546 2_546 ?
C1 O2 Zn2 116.6(4) . . ?
C14 O7 Zn1 131.5(3) . 2_546 ?
C15 O3 Zn1 137.8(4) . . ?
C15 O3 Zn2 88.1(4) . 2_556 ?
Zn1 O3 Zn2 105.5(2) . 2_556 ?
C15 O4 Zn2 97.1(4) . 2_556 ?
C20 O5 Zn1 134.5(3) . . ?
C20 O6 Zn2 132.6(4) . 2_556 ?
C1 O1 Zn1 139.5(4) . . ?
C14 O8 Zn2 136.7(4) . 2_546 ?
C8 N1 C7 127.0(4) . . ?
C8 N1 H1 116.5 . . ?
C7 N1 H1 116.5 . . ?
C27 N2 C26 128.9(4) . . ?
C27 N2 H2 115.6 . . ?
C26 N2 H2 115.6 . . ?
O2 C1 O1 122.7(6) . . ?
O2 C1 C2 119.7(5) . . ?
O1 C1 C2 117.5(6) . . ?
C7 C2 C3 118.2(5) . . ?
C7 C2 C1 123.5(5) . . ?
C3 C2 C1 118.3(5) . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 122.3(5) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
N1 C7 C6 121.8(4) . . ?
N1 C7 C2 121.1(4) . . ?
C6 C7 C2 117.1(4) . . ?
N1 C8 C9 121.8(4) . . ?
N1 C8 C13 120.7(4) . . ?
C9 C8 C13 117.5(4) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 119.1(4) . . ?
C12 C13 C14 117.1(4) . . ?
C8 C13 C14 123.8(4) . . ?
O8 C14 O7 124.4(5) . . ?
O8 C14 C13 117.4(5) . . ?
O7 C14 C13 118.2(4) . . ?
O4 C15 O3 116.2(6) . . ?
O4 C15 C16 121.9(5) . . ?
O3 C15 C16 121.7(6) . . ?
O4 C15 Zn2 54.5(3) . 2_556 ?
O3 C15 Zn2 61.7(4) . 2_556 ?
C16 C15 Zn2 173.8(4) . 2_556 ?
O6 C20 O5 124.6(5) . . ?
O6 C20 C21 117.3(5) . . ?
O5 C20 C21 118.1(4) . . ?
C23 C22 C21 122.3(5) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C21 C26 118.8(5) . . ?
C22 C21 C20 117.6(4) . . ?
C26 C21 C20 123.6(4) . . ?
N2 C26 C25 121.6(5) . . ?
N2 C26 C21 120.6(4) . . ?
C25 C26 C21 117.8(5) . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
N2 C27 C28 121.9(5) . . ?
N2 C27 C16 120.4(5) . 2_546 ?
C28 C27 C16 117.7(5) . 2_546 ?
C17 C16 C27 120.2(6) . 2_556 ?
C17 C16 C15 118.9(6) . . ?
C27 C16 C15 120.8(5) 2_556 . ?
C22 C23 C24 118.6(5) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.4(7) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C28 C19 C18 120.9(7) 2_556 . ?
C28 C19 H19 119.6 2_556 . ?
C18 C19 H19 119.6 . . ?
C19 C28 C27 120.0(6) 2_546 . ?
C19 C28 H28 120.0 2_546 . ?
C27 C28 H28 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Zn2 O2 C1 13.4(6) 2_556 . . . ?
O6 Zn2 O2 C1 119.6(5) 2_546 . . . ?
O4 Zn2 O2 C1 -86.3(5) 2_546 . . . ?
O3 Zn2 O2 C1 -145.2(4) 2_546 . . . ?
C15 Zn2 O2 C1 -114.7(5) 2_546 . . . ?
O1 Zn1 O3 C15 95.7(7) . . . . ?
O5 Zn1 O3 C15 -145.5(7) . . . . ?
O7 Zn1 O3 C15 -28.5(8) 2_556 . . . ?
O1 Zn1 O3 Zn2 -159.66(19) . . . 2_556 ?
O5 Zn1 O3 Zn2 -40.9(2) . . . 2_556 ?
O7 Zn1 O3 Zn2 76.1(2) 2_556 . . 2_556 ?
O1 Zn1 O5 C20 122.1(5) . . . . ?
O7 Zn1 O5 C20 -104.4(5) 2_556 . . . ?
O3 Zn1 O5 C20 11.1(5) . . . . ?
O5 Zn1 O1 C1 26.4(8) . . . . ?
O7 Zn1 O1 C1 -104.3(7) 2_556 . . . ?
O3 Zn1 O1 C1 137.0(7) . . . . ?
Zn2 O2 C1 O1 7.5(8) . . . . ?
Zn2 O2 C1 C2 -168.2(4) . . . . ?
Zn1 O1 C1 O2 59.9(10) . . . . ?
Zn1 O1 C1 C2 -124.2(6) . . . . ?
O2 C1 C2 C7 -29.1(9) . . . . ?
O1 C1 C2 C7 154.9(5) . . . . ?
O2 C1 C2 C3 149.2(6) . . . . ?
O1 C1 C2 C3 -26.7(8) . . . . ?
C7 C2 C3 C4 0.7(8) . . . . ?
C1 C2 C3 C4 -177.8(6) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C7 -1.9(9) . . . . ?
C8 N1 C7 C6 28.5(8) . . . . ?
C8 N1 C7 C2 -152.9(5) . . . . ?
C5 C6 C7 N1 -177.5(5) . . . . ?
C5 C6 C7 C2 3.9(8) . . . . ?
C3 C2 C7 N1 178.2(4) . . . . ?
C1 C2 C7 N1 -3.5(8) . . . . ?
C3 C2 C7 C6 -3.1(7) . . . . ?
C1 C2 C7 C6 175.2(5) . . . . ?
C7 N1 C8 C9 21.1(8) . . . . ?
C7 N1 C8 C13 -160.2(5) . . . . ?
N1 C8 C9 C10 -177.4(5) . . . . ?
C13 C8 C9 C10 3.7(8) . . . . ?
C8 C9 C10 C11 -1.3(10) . . . . ?
C9 C10 C11 C12 -1.3(10) . . . . ?
C10 C11 C12 C13 1.3(10) . . . . ?
C11 C12 C13 C8 1.2(8) . . . . ?
C11 C12 C13 C14 -177.2(5) . . . . ?
N1 C8 C13 C12 177.5(5) . . . . ?
C9 C8 C13 C12 -3.7(7) . . . . ?
N1 C8 C13 C14 -4.2(7) . . . . ?
C9 C8 C13 C14 174.7(5) . . . . ?
Zn2 O8 C14 O7 26.9(9) 2_546 . . . ?
Zn2 O8 C14 C13 -154.4(4) 2_546 . . . ?
Zn1 O7 C14 O8 5.4(7) 2_546 . . . ?
Zn1 O7 C14 C13 -173.2(3) 2_546 . . . ?
C12 C13 C14 O8 -19.6(7) . . . . ?
C8 C13 C14 O8 162.1(5) . . . . ?
C12 C13 C14 O7 159.2(5) . . . . ?
C8 C13 C14 O7 -19.2(7) . . . . ?
Zn2 O4 C15 O3 0.6(6) 2_556 . . . ?
Zn2 O4 C15 C16 -174.0(5) 2_556 . . . ?
Zn1 O3 C15 O4 110.6(7) . . . . ?
Zn2 O3 C15 O4 -0.5(6) 2_556 . . . ?
Zn1 O3 C15 C16 -74.9(9) . . . . ?
Zn2 O3 C15 C16 174.0(5) 2_556 . . . ?
Zn1 O3 C15 Zn2 111.1(7) . . . 2_556 ?
Zn2 O6 C20 O5 17.0(8) 2_556 . . . ?
Zn2 O6 C20 C21 -163.9(3) 2_556 . . . ?
Zn1 O5 C20 O6 8.2(8) . . . . ?
Zn1 O5 C20 C21 -170.9(3) . . . . ?
C23 C22 C21 C26 3.5(8) . . . . ?
C23 C22 C21 C20 -174.2(5) . . . . ?
O6 C20 C21 C22 -22.4(7) . . . . ?
O5 C20 C21 C22 156.8(5) . . . . ?
O6 C20 C21 C26 160.1(5) . . . . ?
O5 C20 C21 C26 -20.7(7) . . . . ?
C27 N2 C26 C25 19.0(8) . . . . ?
C27 N2 C26 C21 -162.4(5) . . . . ?
C22 C21 C26 N2 177.2(5) . . . . ?
C20 C21 C26 N2 -5.4(7) . . . . ?
C22 C21 C26 C25 -4.2(7) . . . . ?
C20 C21 C26 C25 173.3(4) . . . . ?
N2 C26 C25 C24 -179.4(5) . . . . ?
C21 C26 C25 C24 2.0(8) . . . . ?
C26 N2 C27 C28 26.7(10) . . . . ?
C26 N2 C27 C16 -154.5(5) . . . 2_546 ?
O4 C15 C16 C17 152.7(7) . . . . ?
O3 C15 C16 C17 -21.5(9) . . . . ?
Zn2 C15 C16 C17 100(4) 2_556 . . . ?
O4 C15 C16 C27 -22.3(9) . . . 2_556 ?
O3 C15 C16 C27 163.5(6) . . . 2_556 ?
Zn2 C15 C16 C27 -75(5) 2_556 . . 2_556 ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C26 C25 C24 C23 1.2(9) . . . . ?
C22 C23 C24 C25 -2.1(9) . . . . ?
C27 C16 C17 C18 0.3(11) 2_556 . . . ?
C15 C16 C17 C18 -174.8(8) . . . . ?
C16 C17 C18 C19 1.6(14) . . . . ?
C17 C18 C19 C28 -1.1(15) . . . 2_556 ?
N2 C27 C28 C19 -178.1(7) . . . 2_546 ?
C16 C27 C28 C19 3.1(11) 2_546 . . 2_546 ?

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
N2 H2 O4 0.86 2.03 2.691(6) 133.3 2_546
N2 H2 O5 0.86 2.02 2.698(5) 134.7 .
N1 H1 O2 0.86 2.13 2.756(5) 128.9 .
N1 H1 O7 0.86 2.03 2.691(5) 132.9 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.106
