# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Wenlong Liu'
_publ_contact_author_email       LIUWL@YZU.EDU.CN

_publ_section_title              
;
Hydrothermal syntheses?structures and luminescent
properties of d10 metal-organic frameworks based on rigid 3, 3', 5,
5'-azobenzenetetracarboxylic acid
;
loop_
_publ_author_name
'Wenlong Liu.'
'Jiaxun Jiang.'
'Xinfang Liu.'
'Chao Yan.'
'Lihua Ye.'
;
Li-Min Yuan
;

# Attachment 'Crystallographic_data_For_B806360E_.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 685286'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 Cd2 N10 O8'
_chemical_formula_sum            'C28 H18 Cd2 N10 O8'
_chemical_formula_weight         847.32

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.8622(3)
_cell_length_b                   10.0043(2)
_cell_length_c                   14.8619(4)
_cell_angle_alpha                83.7380(10)
_cell_angle_beta                 83.711(3)
_cell_angle_gamma                80.314(2)
_cell_volume                     1430.58(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3129
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.88

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex 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            16364
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5603
_reflns_number_gt                4115
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0389P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5603
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Cd1 Cd 0.19708(3) 0.25144(3) 0.15921(2) 0.036 Uani 1 1 d . . .
Cd2 Cd -0.00683(3) -0.00555(3) 0.31547(2) 0.033 Uani 1 1 d . . .
C1 C 0.1292(4) 0.3291(4) 0.4121(3) 0.0347(9) Uani 1 1 d . . .
C2 C 0.0852(4) 0.4577(4) 0.3680(3) 0.0347(9) Uani 1 1 d . . .
H2 H 0.0335 0.4649 0.3185 0.042 Uiso 1 1 calc R . .
C3 C 0.1178(4) 0.5735(4) 0.3969(3) 0.0351(9) Uani 1 1 d . . .
C4 C 0.1947(4) 0.5618(5) 0.4703(3) 0.0371(9) Uani 1 1 d . . .
H4 H 0.2166 0.6399 0.4902 0.045 Uiso 1 1 calc R . .
C5 C 0.2405(4) 0.4344(4) 0.5153(3) 0.031 Uani 1 1 d . . .
C6 C 0.2060(4) 0.3224(4) 0.4859(3) 0.037 Uani 1 1 d . . .
H6 H 0.2348 0.2378 0.5161 0.045 Uiso 1 1 calc R . .
C7 C 0.0920(4) 0.2069(4) 0.3787(3) 0.0347(9) Uani 1 1 d . . .
C8 C 0.0637(4) 0.7134(4) 0.3520(3) 0.034 Uani 1 1 d . . .
C9 C 0.3752(4) -0.4151(4) 0.2270(3) 0.031 Uani 1 1 d . . .
C10 C 0.3176(4) -0.2833(4) 0.1941(3) 0.033 Uani 1 1 d . . .
H10 H 0.2495 -0.2711 0.1540 0.040 Uiso 1 1 calc R . .
C11 C 0.3634(4) -0.1688(4) 0.2220(3) 0.0321(9) Uani 1 1 d . . .
C12 C 0.4631(4) -0.1895(4) 0.2832(2) 0.0333(9) Uani 1 1 d . . .
H12 H 0.4938 -0.1149 0.3018 0.040 Uiso 1 1 calc R . .
C13 C 0.5171(4) -0.3183(4) 0.3168(3) 0.034 Uani 1 1 d . . .
C14 C 0.4749(4) -0.4325(4) 0.2888(3) 0.0348(9) Uani 1 1 d . . .
H14 H 0.5130 -0.5196 0.3112 0.042 Uiso 1 1 calc R . .
C15 C 0.3219(4) -0.5366(5) 0.2018(3) 0.037 Uani 1 1 d . . .
C16 C 0.2973(4) -0.0262(4) 0.1899(3) 0.0364(9) Uani 1 1 d . . .
C17 C 0.3018(4) 0.2446(4) -0.0789(3) 0.0367(9) Uani 1 1 d . . .
H17 H 0.3969 0.2173 -0.0805 0.044 Uiso 1 1 calc R . .
C18 C 0.2278(4) 0.2682(4) -0.1528(3) 0.030 Uani 1 1 d . . .
H18 H 0.2637 0.2598 -0.2128 0.036 Uiso 1 1 calc R . .
C19 C 0.0889(4) 0.3048(4) -0.0311(3) 0.0330(9) Uani 1 1 d . . .
C20 C -0.0326(4) 0.3400(4) 0.0291(3) 0.0316(9) Uani 1 1 d . . .
C21 C -0.2413(4) 0.4074(4) 0.0916(2) 0.0313(9) Uani 1 1 d . . .
H21 H -0.3353 0.4405 0.0994 0.038 Uiso 1 1 calc R . .
C22 C -0.1534(4) 0.3652(4) 0.1592(3) 0.0360(9) Uani 1 1 d . . .
H22 H -0.1779 0.3637 0.2215 0.043 Uiso 1 1 calc R . .
C23 C -0.1305(4) 0.0383(4) 0.1038(3) 0.034 Uani 1 1 d . . .
H23 H -0.0482 0.0197 0.0670 0.040 Uiso 1 1 calc R . .
C24 C -0.2561(5) 0.0683(4) 0.0729(3) 0.0391(10) Uani 1 1 d . . .
H24 H -0.2761 0.0727 0.0128 0.047 Uiso 1 1 calc R . .
C25 C -0.2727(4) 0.0747(4) 0.2193(3) 0.0328(9) Uani 1 1 d . . .
C26 C -0.3174(4) 0.0989(4) 0.3130(3) 0.0358(9) Uani 1 1 d . . .
C27 C -0.4322(4) 0.1597(4) 0.4391(3) 0.0378(10) Uani 1 1 d . . .
H27 H -0.5016 0.1944 0.4818 0.045 Uiso 1 1 calc R . .
C28 C -0.3055(4) 0.1009(4) 0.4561(3) 0.0333(9) Uani 1 1 d . . .
H28 H -0.2717 0.0880 0.5130 0.040 Uiso 1 1 calc R . .
N1 N 0.3203(3) 0.4373(3) 0.5929(2) 0.0311(7) Uani 1 1 d . . .
N2 N 0.3848(3) 0.3234(4) 0.6152(2) 0.0367(8) Uani 1 1 d . . .
N3 N -0.0214(3) 0.3254(3) 0.1171(2) 0.0341(8) Uani 1 1 d . . .
N4 N 0.2144(3) 0.2672(3) -0.0020(2) 0.0364(8) Uani 1 1 d . . .
N5 N -0.1618(3) 0.3907(3) 0.0108(2) 0.0354(8) Uani 1 1 d . . .
H5 H -0.1902 0.4097 -0.0425 0.042 Uiso 1 1 calc R . .
N6 N 0.0926(4) 0.3061(3) -0.1239(2) 0.0372(8) Uani 1 1 d . . .
H6A H 0.0241 0.3265 -0.1567 0.045 Uiso 1 1 calc R . .
N7 N -0.2311(3) 0.0618(4) 0.3761(2) 0.0364(8) Uani 1 1 d . . .
N8 N -0.1390(3) 0.0385(3) 0.1949(2) 0.0315(7) Uani 1 1 d . . .
N9 N -0.4436(3) 0.1605(3) 0.3478(2) 0.0346(8) Uani 1 1 d . . .
H9 H -0.5146 0.1928 0.3188 0.042 Uiso 1 1 calc R . .
N10 N -0.3509(4) 0.0914(3) 0.1489(2) 0.0359(8) Uani 1 1 d . . .
H10A H -0.4394 0.1118 0.1503 0.043 Uiso 1 1 calc R . .
O1 O 0.0679(3) 0.2098(3) 0.29625(18) 0.0346(6) Uani 1 1 d . . .
O2 O 0.0861(3) 0.1014(3) 0.43219(18) 0.0382(7) Uani 1 1 d . . .
O3 O -0.0128(3) 0.7232(3) 0.29095(17) 0.0348(6) Uani 1 1 d . . .
O4 O 0.1107(3) 0.8104(3) 0.37850(19) 0.0380(7) Uani 1 1 d . . .
O5 O 0.3757(3) -0.6531(3) 0.22936(18) 0.0375(6) Uani 1 1 d . . .
O6 O 0.2208(3) -0.5151(3) 0.15362(17) 0.0320(6) Uani 1 1 d . . .
O7 O 0.3669(3) 0.0682(3) 0.1853(2) 0.0417(7) Uani 1 1 d . . .
O8 O 0.1782(3) -0.0088(3) 0.17107(18) 0.0349(6) 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
Cd1 N3 2.289(3) . ?
Cd1 O7 2.296(3) . ?
Cd1 O1 2.317(3) . ?
Cd1 N4 2.372(3) . ?
Cd1 O6 2.378(3) 1_565 ?
Cd1 O5 2.508(3) 1_565 ?
Cd1 O8 2.627(3) . ?
Cd2 O4 2.181(3) 1_545 ?
Cd2 N8 2.292(3) . ?
Cd2 N7 2.314(3) . ?
Cd2 O1 2.371(3) . ?
Cd2 O2 2.465(3) . ?
C1 C6 1.388(6) . ?
C1 C2 1.401(5) . ?
C1 C7 1.483(6) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 C8 1.521(5) . ?
C4 C5 1.401(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.353(6) . ?
C5 N1 1.472(5) . ?
C6 H6 0.9300 . ?
C7 O2 1.255(5) . ?
C7 O1 1.270(5) . ?
C8 O3 1.228(5) . ?
C8 O4 1.259(5) . ?
C9 C14 1.395(5) . ?
C9 C10 1.403(5) . ?
C9 C15 1.501(6) . ?
C10 C11 1.416(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(6) . ?
C11 C16 1.515(6) . ?
C12 C13 1.371(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(6) . ?
C13 N2 1.464(5) 2_656 ?
C14 H14 0.9300 . ?
C15 O5 1.242(5) . ?
C15 O6 1.266(5) . ?
C16 O8 1.216(5) . ?
C16 O7 1.249(5) . ?
C17 C18 1.362(6) . ?
C17 N4 1.370(5) . ?
C17 H17 0.9300 . ?
C18 N6 1.358(5) . ?
C18 H18 0.9300 . ?
C19 N4 1.337(5) . ?
C19 N6 1.374(5) . ?
C19 C20 1.433(5) . ?
C20 N3 1.315(5) . ?
C20 N5 1.335(5) . ?
C21 N5 1.370(5) . ?
C21 C22 1.383(6) . ?
C21 H21 0.9300 . ?
C22 N3 1.395(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.343(6) . ?
C23 N8 1.348(5) . ?
C23 H23 0.9300 . ?
C24 N10 1.398(5) . ?
C24 H24 0.9300 . ?
C25 N8 1.328(5) . ?
C25 N10 1.347(5) . ?
C25 C26 1.448(5) . ?
C26 N7 1.316(5) . ?
C26 N9 1.366(5) . ?
C27 C28 1.327(5) . ?
C27 N9 1.373(5) . ?
C27 H27 0.9300 . ?
C28 N7 1.385(5) . ?
C28 H28 0.9300 . ?
N1 N2 1.238(4) . ?
N2 C13 1.464(5) 2_656 ?
N5 H5 0.8600 . ?
N6 H6A 0.8600 . ?
N9 H9 0.8600 . ?
N10 H10A 0.8600 . ?
O4 Cd2 2.181(3) 1_565 ?
O5 Cd1 2.508(3) 1_545 ?
O6 Cd1 2.378(3) 1_545 ?

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
N3 Cd1 O7 146.53(11) . . ?
N3 Cd1 O1 79.63(10) . . ?
O7 Cd1 O1 94.42(10) . . ?
N3 Cd1 N4 73.30(11) . . ?
O7 Cd1 N4 99.35(11) . . ?
O1 Cd1 N4 148.58(11) . . ?
N3 Cd1 O6 86.89(10) . 1_565 ?
O7 Cd1 O6 126.24(10) . 1_565 ?
O1 Cd1 O6 104.41(9) . 1_565 ?
N4 Cd1 O6 89.94(10) . 1_565 ?
N3 Cd1 O5 137.27(10) . 1_565 ?
O7 Cd1 O5 75.66(10) . 1_565 ?
O1 Cd1 O5 94.29(9) . 1_565 ?
N4 Cd1 O5 116.40(11) . 1_565 ?
O6 Cd1 O5 53.41(8) 1_565 1_565 ?
N3 Cd1 O8 95.27(10) . . ?
O7 Cd1 O8 51.74(9) . . ?
O1 Cd1 O8 74.77(9) . . ?
N4 Cd1 O8 91.92(10) . . ?
O6 Cd1 O8 177.48(8) 1_565 . ?
O5 Cd1 O8 124.14(9) 1_565 . ?
O4 Cd2 N8 133.94(11) 1_545 . ?
O4 Cd2 N7 118.00(11) 1_545 . ?
N8 Cd2 N7 73.88(11) . . ?
O4 Cd2 O1 123.75(10) 1_545 . ?
N8 Cd2 O1 94.82(10) . . ?
N7 Cd2 O1 98.62(11) . . ?
O4 Cd2 O2 82.33(10) 1_545 . ?
N8 Cd2 O2 143.70(10) . . ?
N7 Cd2 O2 91.37(11) . . ?
O1 Cd2 O2 54.00(9) . . ?
C6 C1 C2 118.0(4) . . ?
C6 C1 C7 122.9(4) . . ?
C2 C1 C7 119.1(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 C8 120.7(4) . . ?
C4 C3 C8 120.1(4) . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 N1 126.3(4) . . ?
C4 C5 N1 115.3(3) . . ?
C5 C6 C1 122.5(4) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
O2 C7 O1 120.9(4) . . ?
O2 C7 C1 119.5(4) . . ?
O1 C7 C1 119.6(4) . . ?
O3 C8 O4 125.5(4) . . ?
O3 C8 C3 119.6(4) . . ?
O4 C8 C3 114.8(4) . . ?
C14 C9 C10 119.8(4) . . ?
C14 C9 C15 119.8(4) . . ?
C10 C9 C15 120.2(4) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 C16 120.8(4) . . ?
C10 C11 C16 120.1(4) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 N2 114.7(4) . 2_656 ?
C14 C13 N2 124.6(4) . 2_656 ?
C9 C14 C13 119.6(4) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O5 C15 O6 122.5(4) . . ?
O5 C15 C9 119.8(4) . . ?
O6 C15 C9 117.7(4) . . ?
O8 C16 O7 123.2(4) . . ?
O8 C16 C11 118.3(4) . . ?
O7 C16 C11 118.5(4) . . ?
C18 C17 N4 109.4(4) . . ?
C18 C17 H17 125.3 . . ?
N4 C17 H17 125.3 . . ?
N6 C18 C17 108.4(3) . . ?
N6 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
N4 C19 N6 111.9(3) . . ?
N4 C19 C20 122.7(4) . . ?
N6 C19 C20 125.4(4) . . ?
N3 C20 N5 111.3(3) . . ?
N3 C20 C19 118.5(3) . . ?
N5 C20 C19 130.2(4) . . ?
N5 C21 C22 106.1(3) . . ?
N5 C21 H21 126.9 . . ?
C22 C21 H21 126.9 . . ?
C21 C22 N3 107.7(3) . . ?
C21 C22 H22 126.1 . . ?
N3 C22 H22 126.1 . . ?
C24 C23 N8 111.2(4) . . ?
C24 C23 H23 124.4 . . ?
N8 C23 H23 124.4 . . ?
C23 C24 N10 106.5(4) . . ?
C23 C24 H24 126.7 . . ?
N10 C24 H24 126.7 . . ?
N8 C25 N10 113.0(3) . . ?
N8 C25 C26 119.3(4) . . ?
N10 C25 C26 127.6(4) . . ?
N7 C26 N9 112.1(3) . . ?
N7 C26 C25 120.1(4) . . ?
N9 C26 C25 127.8(4) . . ?
C28 C27 N9 108.4(3) . . ?
C28 C27 H27 125.8 . . ?
N9 C27 H27 125.8 . . ?
C27 C28 N7 109.5(3) . . ?
C27 C28 H28 125.2 . . ?
N7 C28 H28 125.2 . . ?
N2 N1 C5 111.5(3) . . ?
N1 N2 C13 116.0(3) . 2_656 ?
C20 N3 C22 106.6(3) . . ?
C20 N3 Cd1 115.6(3) . . ?
C22 N3 Cd1 137.9(3) . . ?
C19 N4 C17 105.1(3) . . ?
C19 N4 Cd1 109.8(2) . . ?
C17 N4 Cd1 144.9(3) . . ?
C20 N5 C21 108.2(3) . . ?
C20 N5 H5 125.9 . . ?
C21 N5 H5 125.9 . . ?
C18 N6 C19 105.2(3) . . ?
C18 N6 H6A 127.4 . . ?
C19 N6 H6A 127.4 . . ?
C26 N7 C28 105.1(3) . . ?
C26 N7 Cd2 112.5(3) . . ?
C28 N7 Cd2 141.1(3) . . ?
C25 N8 C23 104.6(3) . . ?
C25 N8 Cd2 113.3(2) . . ?
C23 N8 Cd2 142.0(3) . . ?
C26 N9 C27 104.9(3) . . ?
C26 N9 H9 127.6 . . ?
C27 N9 H9 127.6 . . ?
C25 N10 C24 104.5(3) . . ?
C25 N10 H10A 127.8 . . ?
C24 N10 H10A 127.8 . . ?
C7 O1 Cd1 133.2(2) . . ?
C7 O1 Cd2 94.3(2) . . ?
Cd1 O1 Cd2 114.02(11) . . ?
C7 O2 Cd2 90.3(2) . . ?
C8 O4 Cd2 105.1(2) . 1_565 ?
C15 O5 Cd1 89.3(2) . 1_545 ?
C15 O6 Cd1 94.7(2) . 1_545 ?
C16 O7 Cd1 99.7(3) . . ?
C16 O8 Cd1 84.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.091

# Attachment '2.cif'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 685287'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C20 H11 Cd N3 O4), H4 O2, H4 O2'
_chemical_formula_sum            'C80 H52 Cd4 N12 O20'
_chemical_formula_weight         1950.94

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   '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                   21.9618(17)
_cell_length_b                   13.7136(11)
_cell_length_c                   16.205(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.8420(10)
_cell_angle_gamma                90.00
_cell_volume                     3801.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7803
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_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 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            13675
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3393
_reflns_number_gt                3051
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²+12.3989P] 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         3393
_refine_ls_number_parameters     265
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_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
Cd1 Cd 0.108949(14) -0.052021(18) 0.394661(18) 0.02946(13) Uani 1 1 d . . .
C1 C 0.3233(2) -0.1074(3) 0.6982(3) 0.0310(8) Uani 1 1 d . . .
C2 C 0.3601(2) -0.1955(3) 0.7097(3) 0.0307(7) Uani 1 1 d . . .
H2 H 0.3354 -0.2398 0.6539 0.037 Uiso 1 1 calc R . .
C3 C 0.4337(2) -0.2171(2) 0.8046(3) 0.0286(7) Uani 1 1 d . . .
C4 C 0.4731(2) -0.1490(2) 0.8867(3) 0.0286(7) Uani 1 1 d . . .
H4 H 0.5239 -0.1610 0.9478 0.034 Uiso 1 1 calc R . .
C5 C 0.4351(2) -0.0625(2) 0.8757(3) 0.0292(8) Uani 1 1 d . . .
C6 C 0.3606(2) -0.0423(2) 0.7828(3) 0.0316(8) Uani 1 1 d . . .
H6 H 0.3354 0.0149 0.7771 0.038 Uiso 1 1 calc R . .
C7 C 0.2450(2) -0.0843(3) 0.5948(3) 0.0349(8) Uani 1 1 d U . .
C8 C 0.4713(2) -0.3142(3) 0.8187(3) 0.0310(8) Uani 1 1 d . . .
C9 C -0.0130(2) 0.0816(3) 0.3947(3) 0.040 Uani 1 1 d . . .
H9 H -0.0309 0.0215 0.3983 0.047 Uiso 1 1 calc R . .
C10 C -0.0477(3) 0.1668(3) 0.3973(3) 0.0464(10) Uani 1 1 d . . .
H10 H -0.0873 0.1629 0.4029 0.056 Uiso 1 1 calc R . .
C11 C -0.0222(3) 0.2543(3) 0.3916(3) 0.0478(10) Uani 1 1 d . . .
H11 H -0.0452 0.3114 0.3912 0.057 Uiso 1 1 calc R . .
C12 C 0.0398(3) 0.2590(3) 0.3861(3) 0.0399(9) Uani 1 1 d . . .
C13 C 0.0699(3) 0.3498(3) 0.3813(4) 0.0535(12) Uani 1 1 d . . .
H13 H 0.0492 0.4082 0.3830 0.064 Uiso 1 1 calc R . .
C14 C 0.1274(3) 0.3511(3) 0.3746(4) 0.0529(12) Uani 1 1 d . . .
H14 H 0.1467 0.4108 0.3728 0.063 Uiso 1 1 calc R . .
C15 C 0.1603(3) 0.2627(3) 0.3701(3) 0.0445(10) Uani 1 1 d . . .
C16 C 0.2190(3) 0.2613(4) 0.3595(4) 0.0558(12) Uani 1 1 d . . .
H16 H 0.2386 0.3196 0.3554 0.067 Uiso 1 1 calc R . .
C17 C 0.2472(3) 0.1745(4) 0.3551(4) 0.0582(13) Uani 1 1 d . . .
H17 H 0.2858 0.1729 0.3475 0.070 Uiso 1 1 calc R . .
C18 C 0.2174(3) 0.0886(4) 0.3623(4) 0.0497(10) Uani 1 1 d . . .
H18 H 0.2375 0.0298 0.3603 0.060 Uiso 1 1 calc R . .
C19 C 0.1322(2) 0.1723(3) 0.3752(3) 0.0353(8) Uani 1 1 d . . .
C20 C 0.0709(2) 0.1705(3) 0.3837(3) 0.0320(8) Uani 1 1 d . . .
N1 N 0.46870(19) 0.0107(2) 0.9574(2) 0.0363(7) Uani 1 1 d . . .
N2 N 0.04392(18) 0.0831(2) 0.3874(2) 0.0311(6) Uani 1 1 d . . .
N3 N 0.16147(19) 0.0858(2) 0.3719(2) 0.0368(7) Uani 1 1 d . . .
O1 O 0.22553(16) -0.1276(2) 0.5124(2) 0.050 Uani 1 1 d U . .
O2 O 0.20132(18) -0.0233(3) 0.5911(2) 0.059 Uani 1 1 d U . .
O3 O 0.54399(16) -0.3202(2) 0.8898(2) 0.0455(7) Uani 1 1 d . . .
O4 O 0.42759(16) -0.38451(18) 0.7615(2) 0.0381(6) Uani 1 1 d . . .
O1W O 0.1919(4) 0.1115(4) 0.7107(5) 0.0474(15) Uani 0.50 1 d PD . .
H1A H 0.153(3) 0.118(8) 0.6462(19) 0.057 Uiso 0.50 1 d PD . .
H1B H 0.174(4) 0.101(7) 0.743(5) 0.057 Uiso 0.50 1 d PD . .
O2W O 0.1716(4) 0.6897(8) 0.5932(8) 0.093(3) Uani 0.50 1 d PD . .
H2A H 0.212(5) 0.676(10) 0.656(3) 0.111 Uiso 0.50 1 d PD . .
H2B H 0.177(8) 0.658(10) 0.553(7) 0.111 Uiso 0.50 1 d PD . .


_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 O3 2.230(3) 8_445 ?
Cd1 O1 2.268(3) . ?
Cd1 O4 2.293(3) 7_546 ?
Cd1 N2 2.296(3) . ?
Cd1 N3 2.360(3) . ?
Cd1 O2 2.510(3) . ?
Cd1 C7 2.736(4) . ?
C1 C6 1.394(5) . ?
C1 C2 1.398(5) . ?
C1 C7 1.500(5) . ?
C2 C3 1.396(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(5) . ?
C3 C8 1.506(5) . ?
C4 C5 1.397(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(5) . ?
C5 N1 1.441(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.245(5) . ?
C7 O1 1.267(5) . ?
C8 O3 1.256(5) . ?
C8 O4 1.263(4) . ?
C9 N2 1.329(5) . ?
C9 C10 1.409(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.421(6) . ?
C11 H11 0.9300 . ?
C12 C20 1.405(5) . ?
C12 C13 1.434(6) . ?
C13 C14 1.333(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.435(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(7) . ?
C15 C19 1.410(5) . ?
C16 C17 1.365(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 N3 1.332(5) . ?
C18 H18 0.9300 . ?
C19 N3 1.366(5) . ?
C19 C20 1.438(6) . ?
C20 N2 1.354(5) . ?
N1 N1 1.225(6) 5_657 ?
O3 Cd1 2.230(3) 8_546 ?
O4 Cd1 2.293(3) 7_546 ?
O1W H1A 0.842(10) . ?
O1W H1B 0.837(10) . ?
O2W H2A 0.844(10) . ?
O2W H2B 0.850(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
O3 Cd1 O1 91.73(11) 8_445 . ?
O3 Cd1 O4 83.66(11) 8_445 7_546 ?
O1 Cd1 O4 100.58(10) . 7_546 ?
O3 Cd1 N2 105.57(12) 8_445 . ?
O1 Cd1 N2 138.57(10) . . ?
O4 Cd1 N2 118.26(10) 7_546 . ?
O3 Cd1 N3 171.23(10) 8_445 . ?
O1 Cd1 N3 95.33(12) . . ?
O4 Cd1 N3 89.92(10) 7_546 . ?
N2 Cd1 N3 72.26(12) . . ?
O3 Cd1 O2 99.10(12) 8_445 . ?
O1 Cd1 O2 54.34(10) . . ?
O4 Cd1 O2 154.68(10) 7_546 . ?
N2 Cd1 O2 85.46(10) . . ?
N3 Cd1 O2 89.26(12) . . ?
O3 Cd1 C7 96.51(11) 8_445 . ?
O1 Cd1 C7 27.34(11) . . ?
O4 Cd1 C7 127.81(11) 7_546 . ?
N2 Cd1 C7 111.89(11) . . ?
N3 Cd1 C7 92.15(11) . . ?
O2 Cd1 C7 27.00(11) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 C7 121.1(3) . . ?
C2 C1 C7 119.6(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C8 119.5(3) . . ?
C2 C3 C8 120.0(3) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 N1 115.7(3) . . ?
C4 C5 N1 123.5(3) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O2 C7 O1 121.6(3) . . ?
O2 C7 C1 120.4(3) . . ?
O1 C7 C1 118.0(3) . . ?
O2 C7 Cd1 66.3(2) . . ?
O1 C7 Cd1 55.27(18) . . ?
C1 C7 Cd1 172.9(3) . . ?
O3 C8 O4 124.5(3) . . ?
O3 C8 C3 117.3(3) . . ?
O4 C8 C3 118.1(3) . . ?
N2 C9 C10 123.2(4) . . ?
N2 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C20 C12 C11 117.6(4) . . ?
C20 C12 C13 120.0(4) . . ?
C11 C12 C13 122.4(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C19 117.6(4) . . ?
C16 C15 C14 123.2(4) . . ?
C19 C15 C14 119.2(4) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 123.5(5) . . ?
N3 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N3 C19 C15 121.9(4) . . ?
N3 C19 C20 118.7(3) . . ?
C15 C19 C20 119.4(4) . . ?
N2 C20 C12 122.1(4) . . ?
N2 C20 C19 118.8(3) . . ?
C12 C20 C19 119.2(3) . . ?
N1 N1 C5 115.9(4) 5_657 . ?
C9 N2 C20 118.6(3) . . ?
C9 N2 Cd1 125.0(3) . . ?
C20 N2 Cd1 116.2(2) . . ?
C18 N3 C19 118.0(4) . . ?
C18 N3 Cd1 128.2(3) . . ?
C19 N3 Cd1 113.7(3) . . ?
C7 O1 Cd1 97.4(2) . . ?
C7 O2 Cd1 86.7(2) . . ?
C8 O3 Cd1 120.1(2) . 8_546 ?
C8 O4 Cd1 132.8(2) . 7_546 ?
H1A O1W H1B 106.8(18) . . ?
H2A O2W H2B 105.5(17) . . ?

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 H1B O4 0.837(10) 2.20(5) 2.930(6) 146(7) 4_556
O2W H2A O1W 0.844(10) 2.05(4) 2.878(10) 165(12) 4_556

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.110

# Attachment '3.cif'

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 685288'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C20 H11 N3 O4 Zn), H4 O2'
_chemical_formula_sum            'C80 H48 N12 O18 Zn4'
_chemical_formula_weight         1726.78

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                   20.9780(3)
_cell_length_b                   13.1721(2)
_cell_length_c                   16.6474(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.015(2)
_cell_angle_gamma                90.00
_cell_volume                     3574.17(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6558
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_T_max  0.7338
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_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 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            22249
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3515
_reflns_number_gt                2623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+1.2200P] 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         3515
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.1375(2) 0.6571(3) 0.6978(3) 0.0390(8) Uani 1 1 d . . .
C2 C 0.1099(3) 0.5641(3) 0.7029(3) 0.0458(10) Uani 1 1 d . . .
H2 H 0.0811 0.5214 0.6456 0.055 Uiso 1 1 calc R . .
C3 C 0.1251(2) 0.5340(3) 0.7942(3) 0.0406(9) Uani 1 1 d . . .
C4 C 0.1673(2) 0.5974(3) 0.8802(3) 0.0412(9) Uani 1 1 d . . .
H4 H 0.1752 0.5790 0.9398 0.049 Uiso 1 1 calc R . .
C5 C 0.1977(2) 0.6894(3) 0.8749(3) 0.0427(9) Uani 1 1 d . . .
C6 C 0.1833(3) 0.7198(3) 0.7858(3) 0.0463(10) Uani 1 1 d . . .
H6 H 0.2037 0.7815 0.7837 0.056 Uiso 1 1 calc R . .
C7 C 0.1210(2) 0.6918(3) 0.5997(3) 0.041 Uani 1 1 d . . .
C8 C 0.0959(2) 0.4319(3) 0.8005(3) 0.0368(8) Uani 1 1 d . . .
C9 C 0.1617(2) 0.8175(3) 0.3867(3) 0.0422(9) Uani 1 1 d . . .
H9 H 0.1823 0.7545 0.3879 0.051 Uiso 1 1 calc R . .
C10 C 0.2011(2) 0.9059(3) 0.3898(3) 0.0454(9) Uani 1 1 d . . .
H10 H 0.2475 0.9012 0.3944 0.054 Uiso 1 1 calc R . .
C11 C 0.1699(2) 0.9995(3) 0.3860(3) 0.0427(9) Uani 1 1 d . . .
H11 H 0.1942 1.0585 0.3861 0.051 Uiso 1 1 calc R . .
C12 C 0.1007(2) 1.0050(3) 0.3820(3) 0.0435(9) Uani 1 1 d . . .
C13 C 0.0645(2) 1.0998(3) 0.3784(3) 0.0425(9) Uani 1 1 d . . .
H13 H 0.0870 1.1608 0.3788 0.051 Uiso 1 1 calc R . .
C14 C -0.0019(2) 1.1006(3) 0.3745(3) 0.0405(9) Uani 1 1 d . . .
H14 H -0.0240 1.1625 0.3727 0.049 Uiso 1 1 calc R . .
C15 C -0.0390(2) 1.0086(3) 0.3729(3) 0.0386(8) Uani 1 1 d . . .
C16 C -0.1090(2) 1.0058(3) 0.3679(3) 0.0382(8) Uani 1 1 d . . .
H16 H -0.1333 1.0658 0.3658 0.046 Uiso 1 1 calc R . .
C17 C -0.1399(2) 0.9152(3) 0.3661(3) 0.0385(8) Uani 1 1 d . . .
H17 H -0.1859 0.9123 0.3627 0.046 Uiso 1 1 calc R . .
C18 C -0.1022(2) 0.8251(3) 0.3696(3) 0.0371(8) Uani 1 1 d . . .
H18 H -0.1246 0.7635 0.3678 0.045 Uiso 1 1 calc R . .
C19 C -0.0052(2) 0.9152(3) 0.3766(3) 0.0379(8) Uani 1 1 d . . .
C20 C 0.0658(2) 0.9132(3) 0.3809(3) 0.0388(8) Uani 1 1 d . . .
N1 N 0.2487(2) 0.7574(3) 0.9623(2) 0.0385(7) Uani 1 1 d . . .
N2 N -0.0360(2) 0.8236(2) 0.3753(3) 0.0423(8) Uani 1 1 d . . .
N3 N 0.0960(2) 0.8209(3) 0.3821(3) 0.0424(8) Uani 1 1 d . . .
O1 O 0.06529(16) 0.6405(2) 0.5178(2) 0.0416(6) Uani 1 1 d . . .
O2 O 0.15667(16) 0.7641(2) 0.5999(2) 0.0447(7) Uani 1 1 d . . .
O3 O 0.06871(16) 0.3706(2) 0.7270(2) 0.0427(6) Uani 1 1 d . . .
O4 O 0.10022(17) 0.4152(2) 0.8783(2) 0.0459(7) Uani 1 1 d . . .
O1W O 0.0866(4) 0.5992(5) 1.0059(5) 0.0524(15) Uani 0.50 1 d P . .
H1A H 0.100(7) 0.540(9) 1.001(8) 0.063 Uiso 0.50 1 d P . .
H1B H 0.038(7) 0.612(8) 0.953(9) 0.063 Uiso 0.50 1 d P . .
Zn1 Zn 0.03716(3) 0.69732(3) 0.38886(3) 0.037 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 1.381(6) . ?
C1 C6 1.407(6) . ?
C1 C7 1.512(6) . ?
C2 C3 1.398(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(6) . ?
C3 C8 1.509(5) . ?
C4 C5 1.398(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(6) . ?
C5 N1 1.450(5) . ?
C6 H6 0.9300 . ?
C7 O2 1.209(5) . ?
C7 O1 1.294(5) . ?
C8 O4 1.260(5) . ?
C8 O3 1.263(5) . ?
C9 N3 1.332(6) . ?
C9 C10 1.410(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(6) . ?
C11 H11 0.9300 . ?
C12 C20 1.407(6) . ?
C12 C13 1.442(6) . ?
C13 C14 1.352(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.432(5) . ?
C14 H14 0.9300 . ?
C15 C19 1.403(5) . ?
C15 C16 1.416(6) . ?
C16 C17 1.351(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.407(6) . ?
C17 H17 0.9300 . ?
C18 N2 1.330(5) . ?
C18 H18 0.9300 . ?
C19 N2 1.363(5) . ?
C19 C20 1.446(6) . ?
C20 N3 1.364(5) . ?
N1 N1 1.236(6) 7_567 ?
N2 Zn1 2.177(4) . ?
N3 Zn1 2.089(4) . ?
O1 Zn1 1.980(3) . ?
O3 Zn1 2.015(2) 5_566 ?
O4 Zn1 2.066(3) 6_566 ?
O1W H1A 0.85(11) . ?
O1W H1B 0.85(11) . ?
Zn1 O3 2.015(2) 5_566 ?
Zn1 O4 2.066(3) 6_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.6(4) . . ?
C2 C1 C7 121.0(4) . . ?
C6 C1 C7 119.3(4) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C8 119.1(4) . . ?
C2 C3 C8 120.2(4) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 N1 115.2(4) . . ?
C4 C5 N1 123.3(4) . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O2 C7 O1 124.1(4) . . ?
O2 C7 C1 120.9(4) . . ?
O1 C7 C1 114.9(4) . . ?
O4 C8 O3 125.5(3) . . ?
O4 C8 C3 117.3(3) . . ?
O3 C8 C3 117.2(3) . . ?
N3 C9 C10 122.3(4) . . ?
N3 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C20 C12 C11 117.7(4) . . ?
C20 C12 C13 119.3(4) . . ?
C11 C12 C13 123.0(4) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C19 C15 C16 117.2(3) . . ?
C19 C15 C14 119.1(4) . . ?
C16 C15 C14 123.7(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N2 C18 C17 123.5(3) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N2 C19 C15 123.6(4) . . ?
N2 C19 C20 116.7(3) . . ?
C15 C19 C20 119.7(3) . . ?
N3 C20 C12 122.3(4) . . ?
N3 C20 C19 118.1(3) . . ?
C12 C20 C19 119.7(4) . . ?
N1 N1 C5 117.1(4) 7_567 . ?
C18 N2 C19 116.8(3) . . ?
C18 N2 Zn1 130.9(3) . . ?
C19 N2 Zn1 112.2(3) . . ?
C9 N3 C20 119.0(4) . . ?
C9 N3 Zn1 126.5(3) . . ?
C20 N3 Zn1 114.3(3) . . ?
C7 O1 Zn1 113.6(2) . . ?
C8 O3 Zn1 139.9(3) . 5_566 ?
C8 O4 Zn1 125.3(2) . 6_566 ?
H1A O1W H1B 109(10) . . ?
O1 Zn1 O3 105.46(11) . 5_566 ?
O1 Zn1 O4 92.95(11) . 6_565 ?
O3 Zn1 O4 88.79(12) 5_566 6_565 ?
O1 Zn1 N3 124.73(12) . . ?
O3 Zn1 N3 128.87(13) 5_566 . ?
O4 Zn1 N3 97.06(13) 6_565 . ?
O1 Zn1 N2 96.34(12) . . ?
O3 Zn1 N2 87.69(12) 5_566 . ?
O4 Zn1 N2 170.65(13) 6_565 . ?
N3 Zn1 N2 78.51(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.074

# Attachment '4.cif'

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 685289'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 N6 O10 Zn3'
_chemical_formula_sum            'C36 H28 N6 O10 Zn3'
_chemical_formula_weight         900.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   30.264(4)
_cell_length_b                   5.8069(7)
_cell_length_c                   21.163(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1500(10)
_cell_angle_gamma                90.00
_cell_volume                     3444.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5618
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.24

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5411
_exptl_absorpt_correction_T_max  0.6238
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_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 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            12743
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3364
_reflns_number_gt                2680
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.9900P] 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         3364
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.0000 0.08886(11) 0.2500 0.03555(18) Uani 1 2 d S . .
Zn2 Zn 0.233718(15) 0.82219(7) 0.69744(2) 0.03546(15) Uani 1 1 d . . .
O1 O 0.00926(9) 0.2885(4) 0.32807(14) 0.0386(6) Uani 1 1 d . . .
O2 O 0.07216(10) 0.0804(5) 0.39019(14) 0.0403(6) Uani 1 1 d . . .
O3 O 0.16706(9) 0.7596(5) 0.64094(13) 0.0373(6) Uani 1 1 d . . .
O4 O 0.18536(10) 0.4176(5) 0.60877(14) 0.0437(7) Uani 1 1 d . . .
O5 O 0.26058(9) 0.6467(4) 0.77988(14) 0.0393(6) Uani 1 1 d . . .
H5 H 0.2777 0.7195 0.8142 0.047 Uiso 1 1 d R . .
N1 N -0.00347(12) 0.9300(6) 0.47561(17) 0.0400(8) Uani 1 1 d . . .
N2 N 0.05305(11) -0.1183(6) 0.24584(17) 0.036 Uani 1 1 d . . .
N3 N 0.27162(10) 0.7764(5) 0.63557(15) 0.030 Uani 1 1 d . . .
C1 C 0.05462(13) 0.4198(7) 0.43980(19) 0.0355(8) Uani 1 1 d . . .
C2 C 0.09773(14) 0.4068(7) 0.4961(2) 0.0365(8) Uani 1 1 d . . .
H2 H 0.1186 0.2849 0.5005 0.044 Uiso 1 1 calc R . .
C3 C 0.10894(14) 0.5787(7) 0.5454(2) 0.0400(9) Uani 1 1 d . . .
C4 C 0.07672(13) 0.7543(7) 0.54007(19) 0.0364(8) Uani 1 1 d . . .
H4 H 0.0844 0.8695 0.5730 0.044 Uiso 1 1 calc R . .
C5 C 0.03310(13) 0.7590(7) 0.4859(2) 0.0378(9) Uani 1 1 d . . .
C6 C 0.02230(13) 0.5913(6) 0.43486(19) 0.0352(8) Uani 1 1 d . . .
H6 H -0.0066 0.5960 0.3978 0.042 Uiso 1 1 calc R . .
C7 C 0.04491(13) 0.2457(7) 0.3822(2) 0.0372(9) Uani 1 1 d . . .
C8 C 0.15785(13) 0.5818(7) 0.60322(19) 0.035 Uani 1 1 d . . .
C9 C 0.07683(15) -0.0665(7) 0.2059(2) 0.0455(10) Uani 1 1 d . . .
H9 H 0.0696 0.0703 0.1812 0.055 Uiso 1 1 calc R . .
C10 C 0.11218(14) -0.2094(8) 0.1996(2) 0.0428(10) Uani 1 1 d . . .
H10 H 0.1286 -0.1683 0.1719 0.051 Uiso 1 1 calc R . .
C11 C 0.12184(14) -0.4117(7) 0.2354(2) 0.0436(10) Uani 1 1 d . . .
H11 H 0.1445 -0.5127 0.2313 0.052 Uiso 1 1 calc R . .
C12 C 0.09802(15) -0.4654(7) 0.2775(2) 0.0439(10) Uani 1 1 d . . .
H12 H 0.1047 -0.6005 0.3030 0.053 Uiso 1 1 calc R . .
C13 C 0.06395(15) -0.3137(7) 0.2807(2) 0.045 Uani 1 1 d . . .
H13 H 0.0477 -0.3503 0.3090 0.054 Uiso 1 1 calc R . .
C14 C 0.27370(15) 0.9354(7) 0.5922(2) 0.040 Uani 1 1 d . . .
H14 H 0.2559 1.0693 0.5876 0.047 Uiso 1 1 calc R . .
C15 C 0.30196(16) 0.9102(8) 0.5528(2) 0.0505(11) Uani 1 1 d . . .
H15 H 0.3029 1.0250 0.5227 0.061 Uiso 1 1 calc R . .
C16 C 0.32790(15) 0.7132(7) 0.5599(2) 0.0476(10) Uani 1 1 d . . .
H16 H 0.3474 0.6938 0.5352 0.057 Uiso 1 1 calc R . .
C17 C 0.32533(15) 0.5448(8) 0.6032(2) 0.0452(10) Uani 1 1 d . . .
H17 H 0.3424 0.4084 0.6077 0.054 Uiso 1 1 calc R . .
C18 C 0.29647(14) 0.5814(7) 0.6408(2) 0.0388(9) Uani 1 1 d . . .
H18 H 0.2945 0.4666 0.6703 0.047 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 1.950(3) . ?
Zn1 O1 1.950(3) 2 ?
Zn1 N2 2.035(3) 2 ?
Zn1 N2 2.035(3) . ?
Zn2 O5 1.917(3) . ?
Zn2 O5 1.936(3) 4_556 ?
Zn2 O3 1.953(2) . ?
Zn2 N3 2.058(3) . ?
O1 C7 1.267(5) . ?
O2 C7 1.235(5) . ?
O3 C8 1.270(5) . ?
O4 C8 1.242(5) . ?
O5 Zn2 1.936(3) 4_546 ?
O5 H5 0.8311 . ?
N1 N1 1.268(6) 5_576 ?
N1 C5 1.441(5) . ?
N2 C13 1.326(5) . ?
N2 C9 1.335(6) . ?
N3 C14 1.319(5) . ?
N3 C18 1.341(5) . ?
C1 C6 1.372(6) . ?
C1 C2 1.398(5) . ?
C1 C7 1.525(6) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(6) . ?
C3 C8 1.524(5) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.400(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.410(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(6) . ?
C17 H17 0.9300 . ?
C18 H18 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 O1 107.04(17) . 2 ?
O1 Zn1 N2 100.29(12) . 2 ?
O1 Zn1 N2 121.64(12) 2 2 ?
O1 Zn1 N2 121.64(12) . . ?
O1 Zn1 N2 100.28(12) 2 . ?
N2 Zn1 N2 107.50(18) 2 . ?
O5 Zn2 O5 108.93(6) . 4_556 ?
O5 Zn2 O3 116.37(12) . . ?
O5 Zn2 O3 107.93(11) 4_556 . ?
O5 Zn2 N3 111.32(12) . . ?
O5 Zn2 N3 105.34(12) 4_556 . ?
O3 Zn2 N3 106.34(12) . . ?
C7 O1 Zn1 116.8(2) . . ?
C8 O3 Zn2 117.9(2) . . ?
Zn2 O5 Zn2 135.29(15) . 4_546 ?
Zn2 O5 H5 115.8 . . ?
Zn2 O5 H5 108.1 4_546 . ?
N1 N1 C5 115.9(4) 5_576 . ?
C13 N2 C9 117.8(4) . . ?
C13 N2 Zn1 121.1(3) . . ?
C9 N2 Zn1 121.1(3) . . ?
C14 N3 C18 118.4(3) . . ?
C14 N3 Zn2 122.4(3) . . ?
C18 N3 Zn2 119.1(3) . . ?
C6 C1 C2 120.9(4) . . ?
C6 C1 C7 120.2(3) . . ?
C2 C1 C7 118.8(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 C8 119.8(3) . . ?
C2 C3 C8 120.0(4) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 N1 125.2(3) . . ?
C6 C5 N1 114.9(3) . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O2 C7 O1 125.0(4) . . ?
O2 C7 C1 119.2(3) . . ?
O1 C7 C1 115.7(3) . . ?
O4 C8 O3 125.8(3) . . ?
O4 C8 C3 118.7(3) . . ?
O3 C8 C3 115.5(3) . . ?
N2 C9 C10 122.7(4) . . ?
N2 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
N2 C13 C12 123.6(4) . . ?
N2 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N3 C14 C15 122.5(4) . . ?
N3 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 122.1(4) . . ?
N3 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.082


