# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jubaraj Baruah'
_publ_contact_author_email       JUBA@IITG.ERNET.IN

_publ_section_title              
;
Zinc(II) complexes of
(3-carboxymethoxy-naphthalen-2-yloxy)-acetic acid : a structural study
;
loop_
_publ_author_name
'Jubaraj Baruah'
'Anirban Karmakar'
# the end

data_co-dicarboxy_0m
_database_code_depnum_ccdc_archive 'CCDC 647897'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H28 Co N2 O9'
_chemical_formula_weight         559.42

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.7482(5)
_cell_length_b                   17.4273(8)
_cell_length_c                   16.4072(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.690(2)
_cell_angle_gamma                90.00
_cell_volume                     2642.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5968
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.33

_exptl_crystal_description       blocks
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26662
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.36
_reflns_number_total             6238
_reflns_number_gt                4257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+1.5700P] 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         6238
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Co1 Co 0.37988(3) 0.15492(2) 0.15262(2) 0.03808(13) Uani 1 1 d . . .
C1 C 0.6912(3) 0.11474(18) 0.21177(19) 0.0443(7) Uani 1 1 d . . .
C2 C 0.8509(3) 0.13086(19) 0.2757(2) 0.0485(7) Uani 1 1 d . . .
H2A H 0.8972 0.0852 0.3126 0.058 Uiso 1 1 calc R . .
H2B H 0.8926 0.1412 0.2366 0.058 Uiso 1 1 calc R . .
C3 C 0.8769(3) 0.18059(18) 0.4185(2) 0.0466(7) Uani 1 1 d . . .
C4 C 0.8639(3) 0.11108(19) 0.4517(2) 0.0538(8) Uani 1 1 d . . .
H4 H 0.8547 0.0671 0.4170 0.065 Uiso 1 1 calc R . .
C5 C 0.8642(3) 0.10412(18) 0.5387(2) 0.0464(7) Uani 1 1 d . . .
C6 C 0.8533(3) 0.0328(2) 0.5757(2) 0.0581(8) Uani 1 1 d . . .
H6 H 0.8422 -0.0121 0.5420 0.070 Uiso 1 1 calc R . .
C7 C 0.8589(4) 0.0292(2) 0.6604(2) 0.0643(9) Uani 1 1 d . . .
H7 H 0.8537 -0.0182 0.6845 0.077 Uiso 1 1 calc R . .
C8 C 0.8726(3) 0.0963(2) 0.7118(2) 0.0640(10) Uani 1 1 d . . .
H8 H 0.8760 0.0932 0.7695 0.077 Uiso 1 1 calc R . .
C9 C 0.8808(3) 0.1658(2) 0.6771(2) 0.0561(8) Uani 1 1 d . . .
H9 H 0.8887 0.2101 0.7111 0.067 Uiso 1 1 calc R . .
C10 C 0.8776(3) 0.17157(17) 0.5901(2) 0.0447(7) Uani 1 1 d . . .
C11 C 0.8880(3) 0.24292(19) 0.5543(2) 0.0524(8) Uani 1 1 d . . .
H11 H 0.8957 0.2871 0.5883 0.063 Uiso 1 1 calc R . .
C12 C 0.8871(3) 0.24947(18) 0.4703(2) 0.0474(7) Uani 1 1 d . . .
C13 C 0.9117(3) 0.38357(17) 0.4812(2) 0.0473(7) Uani 1 1 d . . .
H13A H 0.8406 0.3851 0.5008 0.057 Uiso 1 1 calc R . .
H13B H 0.8945 0.4273 0.4402 0.057 Uiso 1 1 calc R . .
C14 C 1.0625(3) 0.39084(16) 0.56876(19) 0.0385(6) Uani 1 1 d . . .
C15 C 0.2806(3) 0.29814(19) 0.2105(2) 0.0585(8) Uani 1 1 d . . .
H15 H 0.2011 0.2916 0.1499 0.070 Uiso 1 1 calc R . .
C16 C 0.2806(4) 0.3593(2) 0.2629(3) 0.0715(11) Uani 1 1 d . . .
H16 H 0.2021 0.3925 0.2390 0.086 Uiso 1 1 calc R . .
C17 C 0.4001(4) 0.3704(2) 0.3522(3) 0.0695(10) Uani 1 1 d . . .
H17 H 0.4046 0.4123 0.3888 0.083 Uiso 1 1 calc R . .
C18 C 0.5121(4) 0.3186(2) 0.3858(3) 0.0647(9) Uani 1 1 d . . .
H18 H 0.5929 0.3240 0.4461 0.078 Uiso 1 1 calc R . .
C19 C 0.5016(3) 0.25836(19) 0.3281(2) 0.0535(8) Uani 1 1 d . . .
H19 H 0.5778 0.2236 0.3509 0.064 Uiso 1 1 calc R . .
C20 C 0.2620(3) 0.2490(2) -0.0318(2) 0.0583(8) Uani 1 1 d . . .
H20 H 0.1835 0.2160 -0.0524 0.070 Uiso 1 1 calc R . .
C21 C 0.2569(4) 0.3048(3) -0.0926(2) 0.0724(11) Uani 1 1 d . . .
H21 H 0.1767 0.3091 -0.1533 0.087 Uiso 1 1 calc R . .
C22 C 0.3717(4) 0.3539(2) -0.0625(3) 0.0740(11) Uani 1 1 d . . .
H22 H 0.3699 0.3923 -0.1024 0.089 Uiso 1 1 calc R . .
C23 C 0.4888(4) 0.3458(2) 0.0268(3) 0.0655(9) Uani 1 1 d . . .
H23 H 0.5684 0.3782 0.0486 0.079 Uiso 1 1 calc R . .
C24 C 0.4861(3) 0.2890(2) 0.0835(2) 0.0577(8) Uani 1 1 d . . .
H24 H 0.5657 0.2840 0.1444 0.069 Uiso 1 1 calc R . .
C25 C 0.4536(4) 0.0047(2) 0.2798(3) 0.0811(12) Uani 1 1 d . . .
H25A H 0.4459 -0.0234 0.2270 0.122 Uiso 1 1 calc R . .
H25B H 0.4207 -0.0268 0.3130 0.122 Uiso 1 1 calc R . .
H25C H 0.5528 0.0188 0.3219 0.122 Uiso 1 1 calc R . .
H7A H 0.310(4) 0.046(2) 0.014(2) 0.064(10) Uiso 1 1 d . . .
H9A H 0.090(6) 0.501(3) 0.390(4) 0.13(2) Uiso 1 1 d . . .
H7B H 0.454(5) 0.056(3) 0.079(3) 0.103(17) Uiso 1 1 d . . .
H9B H 0.218(5) 0.520(3) 0.391(3) 0.112(19) Uiso 1 1 d . . .
H8O H 0.299(3) 0.064(2) 0.223(2) 0.050(12) Uiso 1 1 d . . .
N1 N 0.3884(2) 0.24725(14) 0.24150(16) 0.0434(5) Uani 1 1 d . . .
N2 N 0.3761(2) 0.24018(15) 0.05663(16) 0.0473(6) Uani 1 1 d . . .
O1 O 0.60429(18) 0.14900(11) 0.22765(13) 0.0446(5) Uani 1 1 d . . .
O2 O 0.6612(2) 0.06821(17) 0.14672(19) 0.0900(10) Uani 1 1 d . . .
O3 O 0.8829(2) 0.19350(12) 0.33893(13) 0.0494(5) Uani 1 1 d . . .
O4 O 0.8917(2) 0.31490(12) 0.42858(13) 0.0488(5) Uani 1 1 d . . .
O5 O 1.0804(2) 0.44370(13) 0.62543(14) 0.0540(5) Uani 1 1 d . . .
O6 O 1.15607(19) 0.34490(11) 0.57543(14) 0.0471(5) Uani 1 1 d . . .
O7 O 0.3758(3) 0.06183(15) 0.07167(16) 0.0614(7) Uani 1 1 d . . .
O8 O 0.3674(3) 0.07182(14) 0.24643(16) 0.0496(5) Uani 1 1 d . . .
O9 O 0.1719(3) 0.48262(18) 0.39857(17) 0.0661(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.0690(18) 4_465 ?
Co1 O1 2.0768(17) . ?
Co1 O7 2.083(2) . ?
Co1 N1 2.142(2) . ?
Co1 N2 2.150(2) . ?
Co1 O8 2.167(2) . ?
C1 O1 1.243(3) . ?
C1 O2 1.245(3) . ?
C1 C2 1.513(4) . ?
C2 O3 1.422(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.358(4) . ?
C3 C4 1.365(4) . ?
C3 C12 1.443(4) . ?
C4 C5 1.430(4) . ?
C4 H4 0.9300 . ?
C5 C10 1.410(4) . ?
C5 C6 1.415(4) . ?
C6 C7 1.360(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.415(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 O4 1.344(4) . ?
C13 O4 1.426(3) . ?
C13 C14 1.526(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O6 1.246(3) . ?
C14 O5 1.252(3) . ?
C15 N1 1.336(4) . ?
C15 C16 1.368(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 N1 1.331(3) . ?
C19 H19 0.9300 . ?
C20 N2 1.348(4) . ?
C20 C21 1.374(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9300 . ?
C24 N2 1.335(4) . ?
C24 H24 0.9300 . ?
C25 O8 1.418(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O6 Co1 2.0690(18) 4_666 ?
O7 H7A 0.88(3) . ?
O7 H7B 0.79(4) . ?
O8 H8O 0.64(3) . ?
O9 H9A 0.87(5) . ?
O9 H9B 0.86(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O1 177.04(8) 4_465 . ?
O6 Co1 O7 88.36(9) 4_465 . ?
O1 Co1 O7 88.82(9) . . ?
O6 Co1 N1 92.75(8) 4_465 . ?
O1 Co1 N1 90.04(8) . . ?
O7 Co1 N1 177.35(10) . . ?
O6 Co1 N2 88.23(8) 4_465 . ?
O1 Co1 N2 92.90(8) . . ?
O7 Co1 N2 94.87(10) . . ?
N1 Co1 N2 87.58(10) . . ?
O6 Co1 O8 87.79(8) 4_465 . ?
O1 Co1 O8 91.15(9) . . ?
O7 Co1 O8 86.77(10) . . ?
N1 Co1 O8 90.86(9) . . ?
N2 Co1 O8 175.66(9) . . ?
O1 C1 O2 126.8(2) . . ?
O1 C1 C2 118.3(2) . . ?
O2 C1 C2 114.9(2) . . ?
O3 C2 C1 114.5(2) . . ?
O3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
O3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
O3 C3 C4 126.6(3) . . ?
O3 C3 C12 113.7(3) . . ?
C4 C3 C12 119.7(3) . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C10 C5 C6 118.8(3) . . ?
C10 C5 C4 118.2(3) . . ?
C6 C5 C4 123.0(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C5 119.6(3) . . ?
C11 C10 C9 121.3(3) . . ?
C5 C10 C9 119.1(3) . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
O4 C12 C11 126.6(3) . . ?
O4 C12 C3 114.6(3) . . ?
C11 C12 C3 118.7(3) . . ?
O4 C13 C14 113.5(2) . . ?
O4 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
O4 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O6 C14 O5 126.6(2) . . ?
O6 C14 C13 116.8(2) . . ?
O5 C14 C13 116.6(2) . . ?
N1 C15 C16 123.8(3) . . ?
N1 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N1 C19 C18 123.6(3) . . ?
N1 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N2 C20 C21 122.6(3) . . ?
N2 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.3(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
N2 C24 C23 124.0(3) . . ?
N2 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 N1 C15 116.9(3) . . ?
C19 N1 Co1 122.27(19) . . ?
C15 N1 Co1 120.8(2) . . ?
C24 N2 C20 116.7(3) . . ?
C24 N2 Co1 121.1(2) . . ?
C20 N2 Co1 122.3(2) . . ?
C1 O1 Co1 132.01(17) . . ?
C3 O3 C2 117.5(2) . . ?
C12 O4 C13 115.9(2) . . ?
C14 O6 Co1 133.39(18) . 4_666 ?
Co1 O7 H7A 132(2) . . ?
Co1 O7 H7B 109(3) . . ?
H7A O7 H7B 109(4) . . ?
C25 O8 Co1 124.1(2) . . ?
C25 O8 H8O 113(3) . . ?
Co1 O8 H8O 100(3) . . ?
H9A O9 H9B 108(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O3 -9.5(4) . . . . ?
O2 C1 C2 O3 169.4(3) . . . . ?
O3 C3 C4 C5 177.6(3) . . . . ?
C12 C3 C4 C5 -1.8(4) . . . . ?
C3 C4 C5 C10 0.3(4) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
C10 C5 C6 C7 -1.4(4) . . . . ?
C4 C5 C6 C7 177.8(3) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C6 C5 C10 C11 -179.8(3) . . . . ?
C4 C5 C10 C11 1.0(4) . . . . ?
C6 C5 C10 C9 0.4(4) . . . . ?
C4 C5 C10 C9 -178.8(3) . . . . ?
C8 C9 C10 C11 -179.1(3) . . . . ?
C8 C9 C10 C5 0.7(5) . . . . ?
C5 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 O4 177.7(3) . . . . ?
C10 C11 C12 C3 -0.8(4) . . . . ?
O3 C3 C12 O4 3.9(3) . . . . ?
C4 C3 C12 O4 -176.6(2) . . . . ?
O3 C3 C12 C11 -177.5(2) . . . . ?
C4 C3 C12 C11 2.0(4) . . . . ?
O4 C13 C14 O6 12.0(4) . . . . ?
O4 C13 C14 O5 -169.7(2) . . . . ?
N1 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 -1.9(6) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 N1 -0.5(5) . . . . ?
N2 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 N2 0.6(6) . . . . ?
C18 C19 N1 C15 0.1(5) . . . . ?
C18 C19 N1 Co1 178.0(3) . . . . ?
C16 C15 N1 C19 -0.7(5) . . . . ?
C16 C15 N1 Co1 -178.6(3) . . . . ?
O6 Co1 N1 C19 156.0(2) 4_465 . . . ?
O1 Co1 N1 C19 -23.0(2) . . . . ?
N2 Co1 N1 C19 -115.9(2) . . . . ?
O8 Co1 N1 C19 68.2(2) . . . . ?
O6 Co1 N1 C15 -26.2(2) 4_465 . . . ?
O1 Co1 N1 C15 154.8(2) . . . . ?
N2 Co1 N1 C15 61.9(2) . . . . ?
O8 Co1 N1 C15 -114.0(2) . . . . ?
C23 C24 N2 C20 -0.4(5) . . . . ?
C23 C24 N2 Co1 -178.2(3) . . . . ?
C21 C20 N2 C24 0.3(5) . . . . ?
C21 C20 N2 Co1 178.1(3) . . . . ?
O6 Co1 N2 C24 154.6(2) 4_465 . . . ?
O1 Co1 N2 C24 -28.1(2) . . . . ?
O7 Co1 N2 C24 -117.2(2) . . . . ?
N1 Co1 N2 C24 61.8(2) . . . . ?
O6 Co1 N2 C20 -23.0(2) 4_465 . . . ?
O1 Co1 N2 C20 154.2(2) . . . . ?
O7 Co1 N2 C20 65.2(3) . . . . ?
N1 Co1 N2 C20 -115.9(2) . . . . ?
O2 C1 O1 Co1 -6.5(5) . . . . ?
C2 C1 O1 Co1 172.3(2) . . . . ?
O7 Co1 O1 C1 14.1(3) . . . . ?
N1 Co1 O1 C1 -168.3(3) . . . . ?
N2 Co1 O1 C1 -80.7(3) . . . . ?
O8 Co1 O1 C1 100.9(3) . . . . ?
C4 C3 O3 C2 10.2(4) . . . . ?
C12 C3 O3 C2 -170.3(2) . . . . ?
C1 C2 O3 C3 79.4(3) . . . . ?
C11 C12 O4 C13 5.6(4) . . . . ?
C3 C12 O4 C13 -175.9(2) . . . . ?
C14 C13 O4 C12 69.7(3) . . . . ?
O5 C14 O6 Co1 -17.8(4) . . . 4_666 ?
C13 C14 O6 Co1 160.3(2) . . . 4_666 ?
O6 Co1 O8 C25 135.1(3) 4_465 . . . ?
O1 Co1 O8 C25 -42.1(3) . . . . ?
O7 Co1 O8 C25 46.6(3) . . . . ?
N1 Co1 O8 C25 -132.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.055
# the end

data_Zn-dicarboxy_0m
_database_code_depnum_ccdc_archive 'CCDC 647901'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H28 N2 O9 Zn'
_chemical_formula_weight         565.86

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.727(2)
_cell_length_b                   17.456(4)
_cell_length_c                   16.435(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.721(12)
_cell_angle_gamma                90.00
_cell_volume                     2645.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7604
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22153
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4737
_reflns_number_gt                3648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0937P)²+5.9832P] 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         4737
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37992(5) 0.15492(3) 0.15264(4) 0.0429(2) Uani 1 1 d . . .
C1 C 0.6909(4) 0.1150(3) 0.2117(3) 0.0382(10) Uani 1 1 d . . .
C2 C 0.8513(5) 0.1310(3) 0.2758(3) 0.0419(11) Uani 1 1 d . . .
H2A H 0.8976 0.0853 0.3126 0.050 Uiso 1 1 calc R . .
H2B H 0.8933 0.1413 0.2368 0.050 Uiso 1 1 calc R . .
C3 C 0.8767(5) 0.1805(3) 0.4186(3) 0.0406(11) Uani 1 1 d . . .
C4 C 0.8640(5) 0.1114(3) 0.4516(4) 0.0477(12) Uani 1 1 d . . .
H4 H 0.8553 0.0675 0.4170 0.057 Uiso 1 1 calc R . .
C5 C 0.8637(5) 0.1042(3) 0.5386(3) 0.0408(11) Uani 1 1 d . . .
C6 C 0.8540(5) 0.0329(3) 0.5757(4) 0.0506(12) Uani 1 1 d . . .
H6 H 0.8446 -0.0119 0.5425 0.061 Uiso 1 1 calc R . .
C7 C 0.8584(6) 0.0295(4) 0.6602(4) 0.0582(14) Uani 1 1 d . . .
H7 H 0.8519 -0.0178 0.6838 0.070 Uiso 1 1 calc R . .
C8 C 0.8723(5) 0.0961(4) 0.7119(4) 0.0576(15) Uani 1 1 d . . .
H8 H 0.8756 0.0929 0.7694 0.069 Uiso 1 1 calc R . .
C9 C 0.8810(5) 0.1653(3) 0.6772(4) 0.0496(12) Uani 1 1 d . . .
H9 H 0.8896 0.2094 0.7114 0.060 Uiso 1 1 calc R . .
C10 C 0.8773(5) 0.1713(3) 0.5897(3) 0.0386(10) Uani 1 1 d . . .
C11 C 0.8882(5) 0.2432(3) 0.5541(3) 0.0458(12) Uani 1 1 d . . .
H11 H 0.8960 0.2874 0.5882 0.055 Uiso 1 1 calc R . .
C12 C 0.8874(5) 0.2495(3) 0.4707(3) 0.0411(11) Uani 1 1 d . . .
C13 C 0.9118(5) 0.3836(3) 0.4813(3) 0.0417(11) Uani 1 1 d . . .
H13A H 0.8403 0.3851 0.5007 0.050 Uiso 1 1 calc R . .
H13B H 0.8946 0.4273 0.4404 0.050 Uiso 1 1 calc R . .
C14 C 1.0625(4) 0.3908(2) 0.5688(3) 0.0328(9) Uani 1 1 d . . .
C15 C 0.2801(5) 0.2979(3) 0.2105(4) 0.0511(13) Uani 1 1 d . . .
H15 H 0.2001 0.2912 0.1501 0.061 Uiso 1 1 calc R . .
C16 C 0.2807(6) 0.3594(3) 0.2632(5) 0.0641(16) Uani 1 1 d . . .
H16 H 0.2023 0.3928 0.2392 0.077 Uiso 1 1 calc R . .
C17 C 0.4004(6) 0.3706(3) 0.3527(5) 0.0621(15) Uani 1 1 d . . .
H17 H 0.4051 0.4122 0.3895 0.075 Uiso 1 1 calc R . .
C18 C 0.5117(6) 0.3186(3) 0.3856(4) 0.0575(14) Uani 1 1 d . . .
H18 H 0.5930 0.3240 0.4457 0.069 Uiso 1 1 calc R . .
C19 C 0.5014(5) 0.2585(3) 0.3283(3) 0.0466(12) Uani 1 1 d . . .
H19 H 0.5776 0.2236 0.3514 0.056 Uiso 1 1 calc R . .
C20 C 0.2618(5) 0.2492(3) -0.0318(3) 0.0518(13) Uani 1 1 d . . .
H20 H 0.1831 0.2162 -0.0526 0.062 Uiso 1 1 calc R . .
C21 C 0.2568(6) 0.3048(4) -0.0923(4) 0.0647(16) Uani 1 1 d . . .
H21 H 0.1763 0.3092 -0.1529 0.078 Uiso 1 1 calc R . .
C22 C 0.3714(7) 0.3537(4) -0.0625(5) 0.0669(17) Uani 1 1 d . . .
H22 H 0.3699 0.3920 -0.1024 0.080 Uiso 1 1 calc R . .
C23 C 0.4892(6) 0.3455(3) 0.0274(4) 0.0586(14) Uani 1 1 d . . .
H23 H 0.5689 0.3778 0.0495 0.070 Uiso 1 1 calc R . .
C24 C 0.4862(5) 0.2887(3) 0.0836(4) 0.0499(12) Uani 1 1 d . . .
H24 H 0.5659 0.2836 0.1444 0.060 Uiso 1 1 calc R . .
C25 C 0.4535(7) 0.0042(4) 0.2804(5) 0.0733(18) Uani 1 1 d . . .
H25A H 0.4423 -0.0256 0.2280 0.110 Uiso 1 1 calc R . .
H25B H 0.4241 -0.0257 0.3167 0.110 Uiso 1 1 calc R . .
H25C H 0.5532 0.0189 0.3197 0.110 Uiso 1 1 calc R . .
H9A H 0.115(8) 0.499(5) 0.393(6) 0.09(3) Uiso 1 1 d . . .
H9B H 0.206(7) 0.516(4) 0.406(5) 0.06(3) Uiso 1 1 d . . .
N1 N 0.3883(4) 0.2474(2) 0.2416(3) 0.0372(8) Uani 1 1 d . . .
N2 N 0.3765(4) 0.2402(2) 0.0568(3) 0.0407(9) Uani 1 1 d . . .
O1 O 0.6046(3) 0.14907(17) 0.2277(2) 0.0380(7) Uani 1 1 d . . .
O2 O 0.6609(4) 0.0683(3) 0.1465(3) 0.0834(16) Uani 1 1 d . . .
O3 O 0.8830(3) 0.19342(19) 0.3389(2) 0.0424(8) Uani 1 1 d . . .
O4 O 0.8920(3) 0.31478(18) 0.4286(2) 0.0420(8) Uani 1 1 d . . .
O5 O 1.0802(3) 0.4436(2) 0.6256(2) 0.0472(8) Uani 1 1 d . . .
O6 O 1.1555(3) 0.34487(17) 0.5753(2) 0.0403(7) Uani 1 1 d . . .
O7 O 0.3759(3) 0.0614(2) 0.0713(2) 0.0514(9) Uani 1 1 d . . .
O8 O 0.3652(3) 0.07133(18) 0.2458(2) 0.0415(7) Uani 1 1 d . . .
O9 O 0.1718(6) 0.4817(3) 0.3983(3) 0.0590(12) 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
Zn1 O6 2.070(3) 4_465 ?
Zn1 O1 2.074(3) . ?
Zn1 O7 2.095(3) . ?
Zn1 N1 2.150(4) . ?
Zn1 N2 2.154(4) . ?
Zn1 O8 2.178(3) . ?
C1 O1 1.237(5) . ?
C1 O2 1.249(5) . ?
C1 C2 1.515(6) . ?
C2 O3 1.420(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.358(7) . ?
C3 O3 1.365(6) . ?
C3 C12 1.448(7) . ?
C4 C5 1.437(7) . ?
C4 H4 0.9300 . ?
C5 C10 1.404(7) . ?
C5 C6 1.413(7) . ?
C6 C7 1.366(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.423(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(7) . ?
C11 C12 1.371(7) . ?
C11 H11 0.9300 . ?
C12 O4 1.348(6) . ?
C13 O4 1.432(6) . ?
C13 C14 1.524(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O6 1.241(5) . ?
C14 O5 1.255(5) . ?
C15 N1 1.333(6) . ?
C15 C16 1.378(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(7) . ?
C18 H18 0.9300 . ?
C19 N1 1.331(6) . ?
C19 H19 0.9300 . ?
C20 N2 1.352(6) . ?
C20 C21 1.371(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9300 . ?
C24 N2 1.329(6) . ?
C24 H24 0.9300 . ?
C25 O8 1.429(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O6 Zn1 2.070(3) 4_666 ?
O9 H9A 0.65(8) . ?
O9 H9B 0.68(6) . ?

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
O6 Zn1 O1 177.08(12) 4_465 . ?
O6 Zn1 O7 88.36(13) 4_465 . ?
O1 Zn1 O7 88.85(12) . . ?
O6 Zn1 N1 92.72(13) 4_465 . ?
O1 Zn1 N1 90.03(12) . . ?
O7 Zn1 N1 177.37(14) . . ?
O6 Zn1 N2 88.26(13) 4_465 . ?
O1 Zn1 N2 92.84(13) . . ?
O7 Zn1 N2 94.86(15) . . ?
N1 Zn1 N2 87.57(15) . . ?
O6 Zn1 O8 87.33(12) 4_465 . ?
O1 Zn1 O8 91.64(12) . . ?
O7 Zn1 O8 86.63(14) . . ?
N1 Zn1 O8 91.03(13) . . ?
N2 Zn1 O8 175.31(12) . . ?
O1 C1 O2 127.0(4) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 C2 114.9(4) . . ?
O3 C2 C1 114.4(4) . . ?
O3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
O3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 O3 126.5(4) . . ?
C4 C3 C12 119.7(4) . . ?
O3 C3 C12 113.8(4) . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C10 C5 C6 119.0(4) . . ?
C10 C5 C4 118.0(4) . . ?
C6 C5 C4 123.0(5) . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C11 119.9(4) . . ?
C5 C10 C9 118.9(4) . . ?
C11 C10 C9 121.2(4) . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
O4 C12 C11 126.7(4) . . ?
O4 C12 C3 114.3(4) . . ?
C11 C12 C3 119.0(4) . . ?
O4 C13 C14 113.4(4) . . ?
O4 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
O4 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O6 C14 O5 126.9(4) . . ?
O6 C14 C13 116.6(4) . . ?
O5 C14 C13 116.5(4) . . ?
N1 C15 C16 123.4(5) . . ?
N1 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.2(5) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N1 C19 C18 123.5(5) . . ?
N1 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N2 C20 C21 122.7(5) . . ?
N2 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 118.9(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N2 C24 C23 124.1(5) . . ?
N2 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 N1 C15 117.0(4) . . ?
C19 N1 Zn1 122.3(3) . . ?
C15 N1 Zn1 120.6(3) . . ?
C24 N2 C20 116.6(4) . . ?
C24 N2 Zn1 121.1(3) . . ?
C20 N2 Zn1 122.3(3) . . ?
C1 O1 Zn1 131.8(3) . . ?
C3 O3 C2 117.6(4) . . ?
C12 O4 C13 115.6(4) . . ?
C14 O6 Zn1 133.1(3) . 4_666 ?
C25 O8 Zn1 123.9(3) . . ?
H9A O9 H9B 90(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O3 -9.6(7) . . . . ?
O2 C1 C2 O3 169.5(5) . . . . ?
O3 C3 C4 C5 177.7(4) . . . . ?
C12 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C10 -0.1(7) . . . . ?
C3 C4 C5 C6 -178.5(4) . . . . ?
C10 C5 C6 C7 -0.2(7) . . . . ?
C4 C5 C6 C7 178.1(5) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C6 C5 C10 C11 179.5(4) . . . . ?
C4 C5 C10 C11 1.1(6) . . . . ?
C6 C5 C10 C9 0.1(6) . . . . ?
C4 C5 C10 C9 -178.4(4) . . . . ?
C8 C9 C10 C5 0.3(7) . . . . ?
C8 C9 C10 C11 -179.2(5) . . . . ?
C5 C10 C11 C12 -0.7(7) . . . . ?
C9 C10 C11 C12 178.7(4) . . . . ?
C10 C11 C12 O4 177.5(4) . . . . ?
C10 C11 C12 C3 -0.6(7) . . . . ?
C4 C3 C12 O4 -176.8(4) . . . . ?
O3 C3 C12 O4 4.2(5) . . . . ?
C4 C3 C12 C11 1.6(6) . . . . ?
O3 C3 C12 C11 -177.4(4) . . . . ?
O4 C13 C14 O6 11.9(6) . . . . ?
O4 C13 C14 O5 -169.6(4) . . . . ?
N1 C15 C16 C17 1.0(9) . . . . ?
C15 C16 C17 C18 -1.4(9) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 N1 0.0(8) . . . . ?
N2 C20 C21 C22 -0.2(9) . . . . ?
C20 C21 C22 C23 0.3(9) . . . . ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C22 C23 C24 N2 0.3(9) . . . . ?
C18 C19 N1 C15 -0.4(7) . . . . ?
C18 C19 N1 Zn1 177.8(4) . . . . ?
C16 C15 N1 C19 -0.1(8) . . . . ?
C16 C15 N1 Zn1 -178.3(4) . . . . ?
O6 Zn1 N1 C19 155.8(4) 4_465 . . . ?
O1 Zn1 N1 C19 -23.2(4) . . . . ?
N2 Zn1 N1 C19 -116.1(4) . . . . ?
O8 Zn1 N1 C19 68.4(4) . . . . ?
O6 Zn1 N1 C15 -26.0(4) 4_465 . . . ?
O1 Zn1 N1 C15 154.9(4) . . . . ?
N2 Zn1 N1 C15 62.1(4) . . . . ?
O8 Zn1 N1 C15 -113.4(4) . . . . ?
C23 C24 N2 C20 -0.3(8) . . . . ?
C23 C24 N2 Zn1 -178.0(4) . . . . ?
C21 C20 N2 C24 0.2(8) . . . . ?
C21 C20 N2 Zn1 177.9(4) . . . . ?
O6 Zn1 N2 C24 154.6(4) 4_465 . . . ?
O1 Zn1 N2 C24 -28.1(4) . . . . ?
O7 Zn1 N2 C24 -117.2(4) . . . . ?
N1 Zn1 N2 C24 61.8(4) . . . . ?
O6 Zn1 N2 C20 -23.0(4) 4_465 . . . ?
O1 Zn1 N2 C20 154.3(4) . . . . ?
O7 Zn1 N2 C20 65.2(4) . . . . ?
N1 Zn1 N2 C20 -115.8(4) . . . . ?
O2 C1 O1 Zn1 -6.6(8) . . . . ?
C2 C1 O1 Zn1 172.4(3) . . . . ?
O7 Zn1 O1 C1 14.1(4) . . . . ?
N1 Zn1 O1 C1 -168.3(4) . . . . ?
N2 Zn1 O1 C1 -80.7(4) . . . . ?
O8 Zn1 O1 C1 100.7(4) . . . . ?
C4 C3 O3 C2 10.5(6) . . . . ?
C12 C3 O3 C2 -170.6(4) . . . . ?
C1 C2 O3 C3 79.3(5) . . . . ?
C11 C12 O4 C13 5.6(6) . . . . ?
C3 C12 O4 C13 -176.2(4) . . . . ?
C14 C13 O4 C12 69.7(5) . . . . ?
O5 C14 O6 Zn1 -18.1(7) . . . 4_666 ?
C13 C14 O6 Zn1 160.2(3) . . . 4_666 ?
O6 Zn1 O8 C25 136.2(4) 4_465 . . . ?
O1 Zn1 O8 C25 -41.1(4) . . . . ?
O7 Zn1 O8 C25 47.7(4) . . . . ?
N1 Zn1 O8 C25 -131.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.094

# Attachment 'complex 1-9.cif'

data_zndi1
_database_code_depnum_ccdc_archive 'CCDC 647902'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Na2 O14 Zn'
_chemical_formula_weight         693.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.3719(6)
_cell_length_b                   22.7018(6)
_cell_length_c                   7.4514(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.705(2)
_cell_angle_gamma                90.00
_cell_volume                     2760.14(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6196
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20978
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         28.35
_reflns_number_total             3376
_reflns_number_gt                2804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0451P)²+2.4953P] 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         3376
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.301627(13) 0.2500 0.02961(11) Uani 1 2 d S . .
Na1 Na 0.30525(5) 0.18323(3) 0.43660(12) 0.0381(2) Uani 1 1 d . . .
O1 O 0.18022(9) 0.23621(6) 0.3451(2) 0.0397(4) Uani 1 1 d . . .
O2 O 0.07130(9) 0.24359(7) 0.1438(2) 0.0424(4) Uani 1 1 d . . .
O3 O 0.20022(8) 0.12275(6) 0.2630(2) 0.0350(3) Uani 1 1 d . . .
O4 O 0.33570(8) 0.07888(6) 0.3881(2) 0.0333(3) Uani 1 1 d . . .
O5 O 0.43469(8) 0.15186(6) 0.5716(2) 0.0376(3) Uani 1 1 d . . .
O6 O 0.54478(9) 0.09854(7) 0.5204(3) 0.0590(5) Uani 1 1 d . . .
O7 O 0.37467(19) 0.19625(9) 0.1721(3) 0.0920(9) Uani 1 1 d . . .
H7O H 0.3939 0.1647 0.1428 0.138 Uiso 1 1 calc R . .
C1 C 0.12948(11) 0.21565(9) 0.2322(3) 0.0311(4) Uani 1 1 d . . .
C2 C 0.12782(12) 0.15047(9) 0.1869(3) 0.0335(4) Uani 1 1 d . . .
H2A H 0.0803 0.1323 0.2337 0.040 Uiso 1 1 calc R . .
H2B H 0.1235 0.1454 0.0573 0.040 Uiso 1 1 calc R . .
C3 C 0.20273(11) 0.06239(8) 0.2553(3) 0.0280(4) Uani 1 1 d . . .
C4 C 0.14065(11) 0.02628(9) 0.1891(3) 0.0320(4) Uani 1 1 d . . .
H4 H 0.0917 0.0425 0.1399 0.038 Uiso 1 1 calc R . .
C5 C 0.15048(11) -0.03595(9) 0.1950(3) 0.0305(4) Uani 1 1 d . . .
C6 C 0.08643(13) -0.07481(10) 0.1341(3) 0.0393(5) Uani 1 1 d . . .
H6 H 0.0366 -0.0595 0.0862 0.047 Uiso 1 1 calc R . .
C7 C 0.09677(14) -0.13440(10) 0.1448(3) 0.0437(5) Uani 1 1 d . . .
H7 H 0.0540 -0.1593 0.1047 0.052 Uiso 1 1 calc R . .
C8 C 0.17154(15) -0.15810(10) 0.2159(3) 0.0434(5) Uani 1 1 d . . .
H8 H 0.1780 -0.1987 0.2235 0.052 Uiso 1 1 calc R . .
C9 C 0.23521(13) -0.12196(9) 0.2743(3) 0.0376(5) Uani 1 1 d . . .
H9 H 0.2848 -0.1382 0.3198 0.045 Uiso 1 1 calc R . .
C10 C 0.22600(12) -0.06000(8) 0.2656(3) 0.0298(4) Uani 1 1 d . . .
C11 C 0.29034(11) -0.02156(8) 0.3296(3) 0.0304(4) Uani 1 1 d . . .
H11 H 0.3406 -0.0370 0.3741 0.036 Uiso 1 1 calc R . .
C12 C 0.27880(11) 0.03777(8) 0.3259(3) 0.0277(4) Uani 1 1 d . . .
C13 C 0.41581(11) 0.05747(8) 0.4358(3) 0.0341(4) Uani 1 1 d . . .
H13A H 0.4386 0.0414 0.3302 0.041 Uiso 1 1 calc R . .
H13B H 0.4135 0.0261 0.5238 0.041 Uiso 1 1 calc R . .
C14 C 0.47015(11) 0.10658(9) 0.5138(3) 0.0350(5) 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
Zn1 O5 1.9475(13) 7_556 ?
Zn1 O5 1.9475(13) 8_455 ?
Zn1 O2 1.9690(15) . ?
Zn1 O2 1.9690(15) 2 ?
Na1 O7 2.373(3) . ?
Na1 O5 2.3790(15) . ?
Na1 O1 2.4233(16) . ?
Na1 O1 2.4463(16) 7_556 ?
Na1 O4 2.4538(15) . ?
Na1 O3 2.4800(15) . ?
Na1 Na1 3.6926(16) 7_556 ?
O1 C1 1.225(2) . ?
O1 Na1 2.4463(16) 7_556 ?
O2 C1 1.281(2) . ?
O3 C3 1.372(2) . ?
O3 C2 1.419(2) . ?
O4 C12 1.372(2) . ?
O4 C13 1.417(2) . ?
O5 C14 1.273(2) . ?
O5 Zn1 1.9475(13) 7_556 ?
O6 C14 1.232(2) . ?
O7 H7O 0.8200 . ?
C1 C2 1.517(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.366(2) . ?
C3 C12 1.426(2) . ?
C4 C5 1.422(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.413(3) . ?
C5 C6 1.416(3) . ?
C6 C7 1.365(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.420(2) . ?
C11 C12 1.360(3) . ?
C11 H11 0.9300 . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O5 114.34(8) 7_556 8_455 ?
O5 Zn1 O2 109.08(6) 7_556 . ?
O5 Zn1 O2 113.50(6) 8_455 . ?
O5 Zn1 O2 113.50(6) 7_556 2 ?
O5 Zn1 O2 109.08(6) 8_455 2 ?
O2 Zn1 O2 96.00(10) . 2 ?
O7 Na1 O5 85.27(9) . . ?
O7 Na1 O1 98.95(8) . . ?
O5 Na1 O1 165.95(6) . . ?
O7 Na1 O1 115.61(8) . 7_556 ?
O5 Na1 O1 84.72(5) . 7_556 ?
O1 Na1 O1 81.37(6) . 7_556 ?
O7 Na1 O4 83.17(7) . . ?
O5 Na1 O4 65.71(5) . . ?
O1 Na1 O4 127.94(6) . . ?
O1 Na1 O4 144.08(6) 7_556 . ?
O7 Na1 O3 89.70(9) . . ?
O5 Na1 O3 127.60(5) . . ?
O1 Na1 O3 66.08(5) . . ?
O1 Na1 O3 141.83(6) 7_556 . ?
O4 Na1 O3 61.91(4) . . ?
O7 Na1 Na1 112.85(6) . 7_556 ?
O5 Na1 Na1 125.15(5) . 7_556 ?
O1 Na1 Na1 40.92(4) . 7_556 ?
O1 Na1 Na1 40.45(4) 7_556 7_556 ?
O4 Na1 Na1 160.05(6) . 7_556 ?
O3 Na1 Na1 104.76(5) . 7_556 ?
C1 O1 Na1 120.91(12) . . ?
C1 O1 Na1 139.90(13) . 7_556 ?
Na1 O1 Na1 98.63(6) . 7_556 ?
C1 O2 Zn1 124.40(14) . . ?
C3 O3 C2 116.95(14) . . ?
C3 O3 Na1 123.56(10) . . ?
C2 O3 Na1 118.92(11) . . ?
C12 O4 C13 116.13(14) . . ?
C12 O4 Na1 124.47(10) . . ?
C13 O4 Na1 119.30(10) . . ?
C14 O5 Zn1 115.39(11) . 7_556 ?
C14 O5 Na1 120.92(12) . . ?
Zn1 O5 Na1 123.13(7) 7_556 . ?
Na1 O7 H7O 109.5 . . ?
O1 C1 O2 126.73(19) . . ?
O1 C1 C2 121.53(16) . . ?
O2 C1 C2 111.70(17) . . ?
O3 C2 C1 110.17(15) . . ?
O3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 O3 126.18(16) . . ?
C4 C3 C12 119.97(17) . . ?
O3 C3 C12 113.85(15) . . ?
C3 C4 C5 120.39(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C10 C5 C6 118.73(18) . . ?
C10 C5 C4 119.25(16) . . ?
C6 C5 C4 122.01(18) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.21(19) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 119.17(17) . . ?
C5 C10 C11 119.33(17) . . ?
C9 C10 C11 121.49(18) . . ?
C12 C11 C10 120.26(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 O4 125.27(16) . . ?
C11 C12 C3 120.76(16) . . ?
O4 C12 C3 113.97(15) . . ?
O4 C13 C14 110.29(15) . . ?
O4 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
O4 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O6 C14 O5 125.74(18) . . ?
O6 C14 C13 117.15(18) . . ?
O5 C14 C13 117.07(16) . . ?

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
O7 Na1 O1 C1 72.24(18) . . . . ?
O5 Na1 O1 C1 178.8(3) . . . . ?
O1 Na1 O1 C1 -173.0(2) 7_556 . . . ?
O4 Na1 O1 C1 -16.0(2) . . . . ?
O3 Na1 O1 C1 -13.42(16) . . . . ?
Na1 Na1 O1 C1 -173.0(2) 7_556 . . . ?
O7 Na1 O1 Na1 -114.75(9) . . . 7_556 ?
O5 Na1 O1 Na1 -8.2(3) . . . 7_556 ?
O1 Na1 O1 Na1 0.0 7_556 . . 7_556 ?
O4 Na1 O1 Na1 156.97(8) . . . 7_556 ?
O3 Na1 O1 Na1 159.59(8) . . . 7_556 ?
O5 Zn1 O2 C1 38.44(18) 7_556 . . . ?
O5 Zn1 O2 C1 167.19(16) 8_455 . . . ?
O2 Zn1 O2 C1 -78.98(16) 2 . . . ?
O7 Na1 O3 C3 95.14(16) . . . . ?
O5 Na1 O3 C3 11.34(19) . . . . ?
O1 Na1 O3 C3 -164.93(17) . . . . ?
O1 Na1 O3 C3 -131.02(15) 7_556 . . . ?
O4 Na1 O3 C3 12.73(14) . . . . ?
Na1 Na1 O3 C3 -151.27(14) 7_556 . . . ?
O7 Na1 O3 C2 -93.73(15) . . . . ?
O5 Na1 O3 C2 -177.52(14) . . . . ?
O1 Na1 O3 C2 6.20(14) . . . . ?
O1 Na1 O3 C2 40.12(19) 7_556 . . . ?
O4 Na1 O3 C2 -176.14(16) . . . . ?
Na1 Na1 O3 C2 19.87(15) 7_556 . . . ?
O7 Na1 O4 C12 -106.29(16) . . . . ?
O5 Na1 O4 C12 165.83(16) . . . . ?
O1 Na1 O4 C12 -10.25(18) . . . . ?
O1 Na1 O4 C12 128.51(15) 7_556 . . . ?
O3 Na1 O4 C12 -12.96(14) . . . . ?
Na1 Na1 O4 C12 38.4(3) 7_556 . . . ?
O7 Na1 O4 C13 77.52(17) . . . . ?
O5 Na1 O4 C13 -10.37(14) . . . . ?
O1 Na1 O4 C13 173.55(14) . . . . ?
O1 Na1 O4 C13 -47.7(2) 7_556 . . . ?
O3 Na1 O4 C13 170.84(16) . . . . ?
Na1 Na1 O4 C13 -137.78(17) 7_556 . . . ?
O7 Na1 O5 C14 -62.03(17) . . . . ?
O1 Na1 O5 C14 -170.2(3) . . . . ?
O1 Na1 O5 C14 -178.33(16) 7_556 . . . ?
O4 Na1 O5 C14 22.59(15) . . . . ?
O3 Na1 O5 C14 23.94(19) . . . . ?
Na1 Na1 O5 C14 -176.76(15) 7_556 . . . ?
O7 Na1 O5 Zn1 108.94(10) . . . 7_556 ?
O1 Na1 O5 Zn1 0.7(3) . . . 7_556 ?
O1 Na1 O5 Zn1 -7.37(9) 7_556 . . 7_556 ?
O4 Na1 O5 Zn1 -166.44(11) . . . 7_556 ?
O3 Na1 O5 Zn1 -165.09(8) . . . 7_556 ?
Na1 Na1 O5 Zn1 -5.80(13) 7_556 . . 7_556 ?
Na1 O1 C1 O2 -163.31(17) . . . . ?
Na1 O1 C1 O2 27.5(4) 7_556 . . . ?
Na1 O1 C1 C2 19.2(3) . . . . ?
Na1 O1 C1 C2 -150.05(17) 7_556 . . . ?
Zn1 O2 C1 O1 -43.7(3) . . . . ?
Zn1 O2 C1 C2 134.00(16) . . . . ?
C3 O3 C2 C1 171.15(17) . . . . ?
Na1 O3 C2 C1 -0.6(2) . . . . ?
O1 C1 C2 O3 -11.9(3) . . . . ?
O2 C1 C2 O3 170.23(17) . . . . ?
C2 O3 C3 C4 -3.3(3) . . . . ?
Na1 O3 C3 C4 167.96(16) . . . . ?
C2 O3 C3 C12 176.93(17) . . . . ?
Na1 O3 C3 C12 -11.8(2) . . . . ?
O3 C3 C4 C5 -177.79(19) . . . . ?
C12 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C10 -1.7(3) . . . . ?
C3 C4 C5 C6 177.5(2) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C4 C5 C10 C9 178.91(19) . . . . ?
C6 C5 C10 C11 -179.08(19) . . . . ?
C4 C5 C10 C11 0.1(3) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C8 C9 C10 C11 178.4(2) . . . . ?
C5 C10 C11 C12 1.2(3) . . . . ?
C9 C10 C11 C12 -177.5(2) . . . . ?
C10 C11 C12 O4 178.24(18) . . . . ?
C10 C11 C12 C3 -1.0(3) . . . . ?
C13 O4 C12 C11 9.3(3) . . . . ?
Na1 O4 C12 C11 -167.02(16) . . . . ?
C13 O4 C12 C3 -171.39(18) . . . . ?
Na1 O4 C12 C3 12.3(2) . . . . ?
C4 C3 C12 C11 -0.6(3) . . . . ?
O3 C3 C12 C11 179.20(18) . . . . ?
C4 C3 C12 O4 -179.91(18) . . . . ?
O3 C3 C12 O4 -0.2(3) . . . . ?
C12 O4 C13 C14 -176.10(17) . . . . ?
Na1 O4 C13 C14 0.4(2) . . . . ?
Zn1 O5 C14 O6 -21.0(3) 7_556 . . . ?
Na1 O5 C14 O6 150.7(2) . . . . ?
Zn1 O5 C14 C13 156.81(15) 7_556 . . . ?
Na1 O5 C14 C13 -31.6(3) . . . . ?
O4 C13 C14 O6 -162.8(2) . . . . ?
O4 C13 C14 O5 19.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.056
# the end

data_zndicarbipy_0m
_database_code_depnum_ccdc_archive 'CCDC 647903'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 N4 O12 Zn'
_chemical_formula_weight         760.05

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'
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'
H H 0.0000 0.0000 '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                   10.8004(1)
_cell_length_b                   11.7121(2)
_cell_length_c                   15.6378(2)
_cell_angle_alpha                102.683(1)
_cell_angle_beta                 106.283(1)
_cell_angle_gamma                101.937(1)
_cell_volume                     1774.72(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5454
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26316
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.33
_reflns_number_total             8670
_reflns_number_gt                5599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1124P)²+0.1615P] 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         8670
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22317(3) 0.47607(3) 0.25687(2) 0.05043(16) Uani 1 1 d . . .
C1 C 0.0617(3) 0.5185(3) 0.3441(2) 0.0597(9) Uani 1 1 d . . .
C2 C -0.0298(3) 0.5495(4) 0.3974(2) 0.0584(9) Uani 1 1 d . . .
H2A H -0.0775 0.4756 0.4062 0.070 Uiso 1 1 calc R . .
H2B H 0.0246 0.6055 0.4586 0.070 Uiso 1 1 calc R . .
C3 C -0.2322(3) 0.5266(3) 0.2750(2) 0.0458(7) Uani 1 1 d . . .
C4 C -0.2640(3) 0.4042(3) 0.2458(2) 0.0504(7) Uani 1 1 d . . .
H4 H -0.2081 0.3643 0.2765 0.060 Uiso 1 1 calc R . .
C5 C -0.3825(3) 0.3344(3) 0.1681(2) 0.0506(7) Uani 1 1 d . . .
C6 C -0.4216(4) 0.2059(3) 0.1384(3) 0.0647(9) Uani 1 1 d . . .
H6 H -0.3672 0.1640 0.1678 0.078 Uiso 1 1 calc R . .
C7 C -0.5391(5) 0.1423(4) 0.0667(3) 0.0755(11) Uani 1 1 d . . .
H7 H -0.5658 0.0574 0.0488 0.091 Uiso 1 1 calc R . .
C8 C -0.6188(4) 0.2046(4) 0.0204(3) 0.0726(11) Uani 1 1 d . . .
H8 H -0.6979 0.1604 -0.0290 0.087 Uiso 1 1 calc R . .
C9 C -0.5836(3) 0.3280(3) 0.0458(3) 0.0586(8) Uani 1 1 d . . .
H9 H -0.6378 0.3677 0.0135 0.070 Uiso 1 1 calc R . .
C10 C -0.4648(3) 0.3969(3) 0.1214(2) 0.0476(7) Uani 1 1 d . . .
C11 C -0.4261(3) 0.5268(3) 0.1523(2) 0.0468(7) Uani 1 1 d . . .
H11 H -0.4792 0.5684 0.1211 0.056 Uiso 1 1 calc R . .
C12 C -0.3135(3) 0.5911(3) 0.2262(2) 0.0444(7) Uani 1 1 d . . .
C13 C -0.3431(4) 0.7866(3) 0.2235(3) 0.0571(8) Uani 1 1 d . . .
H13A H -0.4204 0.7802 0.2440 0.068 Uiso 1 1 calc R . .
H13B H -0.3756 0.7569 0.1559 0.068 Uiso 1 1 calc R . .
C14 C -0.2591(4) 0.9185(3) 0.2556(3) 0.0629(9) Uani 1 1 d . . .
C15 C 0.3674(4) 0.7528(3) 0.3541(3) 0.0636(9) Uani 1 1 d . . .
H15 H 0.2856 0.7640 0.3236 0.076 Uiso 1 1 calc R . .
C16 C 0.4735(4) 0.8540(4) 0.4075(3) 0.0719(11) Uani 1 1 d . . .
H16 H 0.4638 0.9322 0.4135 0.086 Uiso 1 1 calc R . .
C17 C 0.5946(4) 0.8368(4) 0.4519(3) 0.0779(12) Uani 1 1 d . . .
H17 H 0.6684 0.9038 0.4880 0.093 Uiso 1 1 calc R . .
C18 C 0.6061(4) 0.7205(4) 0.4429(3) 0.0698(10) Uani 1 1 d . . .
H18 H 0.6872 0.7080 0.4731 0.084 Uiso 1 1 calc R . .
C19 C 0.4951(3) 0.6222(3) 0.3881(2) 0.0505(7) Uani 1 1 d . . .
C20 C 0.4967(3) 0.4926(3) 0.3750(2) 0.0475(7) Uani 1 1 d . . .
C21 C 0.6030(3) 0.4596(4) 0.4262(2) 0.0593(9) Uani 1 1 d . . .
H21 H 0.6776 0.5190 0.4713 0.071 Uiso 1 1 calc R . .
C22 C 0.5970(4) 0.3382(4) 0.4097(3) 0.0707(11) Uani 1 1 d . . .
H22 H 0.6676 0.3146 0.4437 0.085 Uiso 1 1 calc R . .
C23 C 0.4853(4) 0.2514(4) 0.3423(3) 0.0722(10) Uani 1 1 d . . .
H23 H 0.4796 0.1687 0.3295 0.087 Uiso 1 1 calc R . .
C24 C 0.3835(4) 0.2901(3) 0.2948(3) 0.0633(9) Uani 1 1 d . . .
H24 H 0.3083 0.2317 0.2494 0.076 Uiso 1 1 calc R . .
C25 C 0.2673(3) 0.6090(3) 0.1120(2) 0.0522(7) Uani 1 1 d . . .
H25 H 0.3219 0.6743 0.1639 0.063 Uiso 1 1 calc R . .
C26 C 0.2518(3) 0.6233(3) 0.0258(3) 0.0591(9) Uani 1 1 d . . .
H26 H 0.2955 0.6964 0.0193 0.071 Uiso 1 1 calc R . .
C27 C 0.1703(4) 0.5274(4) -0.0512(2) 0.0619(9) Uani 1 1 d . . .
H27 H 0.1580 0.5345 -0.1109 0.074 Uiso 1 1 calc R . .
C28 C 0.1069(3) 0.4203(3) -0.0385(2) 0.0559(8) Uani 1 1 d . . .
H28 H 0.0510 0.3545 -0.0896 0.067 Uiso 1 1 calc R . .
C29 C 0.1277(3) 0.4122(3) 0.0515(2) 0.0461(7) Uani 1 1 d . . .
C30 C 0.0587(3) 0.3016(3) 0.0712(2) 0.0500(7) Uani 1 1 d . . .
C31 C -0.0316(4) 0.1990(3) 0.0012(3) 0.0709(11) Uani 1 1 d . . .
H31 H -0.0472 0.1940 -0.0613 0.085 Uiso 1 1 calc R . .
C32 C -0.0975(5) 0.1051(4) 0.0260(4) 0.0925(15) Uani 1 1 d . . .
H32 H -0.1589 0.0357 -0.0194 0.111 Uiso 1 1 calc R . .
C33 C -0.0709(5) 0.1156(4) 0.1192(4) 0.0997(16) Uani 1 1 d . . .
H33 H -0.1145 0.0530 0.1373 0.120 Uiso 1 1 calc R . .
C34 C 0.0199(4) 0.2183(4) 0.1850(3) 0.0807(12) Uani 1 1 d . . .
H34 H 0.0376 0.2239 0.2478 0.097 Uiso 1 1 calc R . .
N1 N 0.3767(3) 0.6388(3) 0.34390(18) 0.0524(6) Uani 1 1 d . . .
N2 N 0.3862(3) 0.4085(3) 0.31032(18) 0.0514(6) Uani 1 1 d . . .
N3 N 0.2074(2) 0.5050(2) 0.12592(17) 0.0450(6) Uani 1 1 d . . .
N4 N 0.0842(3) 0.3112(3) 0.1617(2) 0.0564(7) Uani 1 1 d . . .
O1 O 0.0645(2) 0.5603(3) 0.27703(17) 0.0653(6) Uani 1 1 d . . .
O2 O 0.1350(3) 0.4554(3) 0.37058(19) 0.0766(8) Uani 1 1 d . . .
O3 O -0.1253(2) 0.6033(2) 0.35143(15) 0.0565(6) Uani 1 1 d . . .
O4 O -0.2639(2) 0.7147(2) 0.26092(16) 0.0552(6) Uani 1 1 d . . .
O5 O -0.1350(3) 0.9397(3) 0.2816(3) 0.0956(11) Uani 1 1 d . . .
O6 O -0.3202(3) 0.9959(2) 0.2517(2) 0.0927(10) Uani 1 1 d . . .
O7 O 0.0255(4) 0.7836(4) 0.2441(3) 0.0840(9) Uani 1 1 d . . .
O8 O 0.2314(4) 0.9915(4) 0.2808(4) 0.1425(17) Uani 1 1 d . . .
O9 O 0.3909(5) 0.9064(4) 0.1730(3) 0.1026(12) Uani 1 1 d . . .
O10 O 0.0928(3) 0.1275(3) 0.3738(3) 0.1090(12) Uani 1 1 d . . .
O11 O 0.0499(6) 0.1382(4) 0.5438(3) 0.1508(18) Uani 1 1 d . . .
O12 O 0.8424(6) 0.2171(5) 0.3862(5) 0.221(4) Uani 1 1 d . . .
H7A H -0.021(6) 0.816(5) 0.255(4) 0.09(2) Uiso 1 1 d . . .
H9A H 0.462(6) 0.948(5) 0.192(4) 0.11(2) Uiso 1 1 d . . .
H7B H 0.039(6) 0.771(6) 0.300(5) 0.13(2) Uiso 1 1 d . . .
H9B H 0.356(7) 0.980(6) 0.197(5) 0.16(3) Uiso 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
Zn1 N2 2.114(3) . ?
Zn1 N3 2.114(3) . ?
Zn1 N4 2.117(3) . ?
Zn1 N1 2.127(3) . ?
Zn1 O1 2.208(3) . ?
Zn1 O2 2.274(3) . ?
Zn1 C1 2.558(4) . ?
C1 O2 1.239(4) . ?
C1 O1 1.256(4) . ?
C1 C2 1.510(5) . ?
C2 O3 1.425(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.343(5) . ?
C3 O3 1.377(4) . ?
C3 C12 1.441(4) . ?
C4 C5 1.429(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(5) . ?
C5 C10 1.414(4) . ?
C6 C7 1.366(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.423(4) . ?
C11 C12 1.354(4) . ?
C11 H11 0.9300 . ?
C12 O4 1.360(4) . ?
C13 O4 1.421(4) . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O6 1.228(5) . ?
C14 O5 1.240(5) . ?
C15 N1 1.337(4) . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 N1 1.349(4) . ?
C19 C20 1.491(5) . ?
C20 N2 1.348(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(5) . ?
C23 H23 0.9300 . ?
C24 N2 1.346(4) . ?
C24 H24 0.9300 . ?
C25 N3 1.348(4) . ?
C25 C26 1.363(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.331(4) . ?
C29 C30 1.494(4) . ?
C30 N4 1.339(4) . ?
C30 C31 1.390(5) . ?
C31 C32 1.372(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C34 N4 1.342(5) . ?
C34 H34 0.9300 . ?
O7 H7A 0.73(5) . ?
O7 H7B 0.90(7) . ?
O9 H9A 0.76(6) . ?
O9 H9B 1.05(7) . ?

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 Zn1 N3 113.74(10) . . ?
N2 Zn1 N4 99.23(11) . . ?
N3 Zn1 N4 77.17(10) . . ?
N2 Zn1 N1 77.79(10) . . ?
N3 Zn1 N1 98.94(10) . . ?
N4 Zn1 N1 173.80(11) . . ?
N2 Zn1 O1 150.32(10) . . ?
N3 Zn1 O1 95.08(9) . . ?
N4 Zn1 O1 93.75(11) . . ?
N1 Zn1 O1 91.39(10) . . ?
N2 Zn1 O2 94.38(10) . . ?
N3 Zn1 O2 151.03(9) . . ?
N4 Zn1 O2 92.13(11) . . ?
N1 Zn1 O2 93.51(10) . . ?
O1 Zn1 O2 58.37(9) . . ?
N2 Zn1 C1 122.53(11) . . ?
N3 Zn1 C1 123.73(11) . . ?
N4 Zn1 C1 93.45(11) . . ?
N1 Zn1 C1 92.73(11) . . ?
O1 Zn1 C1 29.41(10) . . ?
O2 Zn1 C1 28.96(10) . . ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 119.4(3) . . ?
O2 C1 Zn1 62.7(2) . . ?
O1 C1 Zn1 59.66(19) . . ?
C2 C1 Zn1 177.4(3) . . ?
O3 C2 C1 113.0(3) . . ?
O3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
O3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 O3 126.4(3) . . ?
C4 C3 C12 120.8(3) . . ?
O3 C3 C12 112.9(3) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C10 119.1(3) . . ?
C6 C5 C4 122.1(3) . . ?
C10 C5 C4 118.7(3) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 118.8(3) . . ?
C9 C10 C11 122.1(3) . . ?
C5 C10 C11 119.1(3) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 O4 126.9(3) . . ?
C11 C12 C3 119.3(3) . . ?
O4 C12 C3 113.7(3) . . ?
O4 C13 C14 109.6(3) . . ?
O4 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
O4 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O6 C14 O5 125.4(4) . . ?
O6 C14 C13 116.9(3) . . ?
O5 C14 C13 117.7(3) . . ?
N1 C15 C16 122.9(4) . . ?
N1 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N1 C19 C18 121.2(3) . . ?
N1 C19 C20 115.7(3) . . ?
C18 C19 C20 123.2(3) . . ?
N2 C20 C21 121.7(3) . . ?
N2 C20 C19 115.5(3) . . ?
C21 C20 C19 122.7(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
N2 C24 C23 123.4(4) . . ?
N2 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N3 C25 C26 123.4(3) . . ?
N3 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N3 C29 C28 121.6(3) . . ?
N3 C29 C30 115.9(3) . . ?
C28 C29 C30 122.5(3) . . ?
N4 C30 C31 122.1(3) . . ?
N4 C30 C29 114.9(3) . . ?
C31 C30 C29 122.9(3) . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 118.8(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N4 C34 C33 121.9(4) . . ?
N4 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C15 N1 C19 118.8(3) . . ?
C15 N1 Zn1 126.1(2) . . ?
C19 N1 Zn1 115.0(2) . . ?
C24 N2 C20 117.8(3) . . ?
C24 N2 Zn1 126.3(2) . . ?
C20 N2 Zn1 115.3(2) . . ?
C29 N3 C25 118.2(3) . . ?
C29 N3 Zn1 115.9(2) . . ?
C25 N3 Zn1 125.9(2) . . ?
C30 N4 C34 118.5(3) . . ?
C30 N4 Zn1 116.0(2) . . ?
C34 N4 Zn1 125.5(3) . . ?
C1 O1 Zn1 90.9(2) . . ?
C1 O2 Zn1 88.4(2) . . ?
C3 O3 C2 116.9(3) . . ?
C12 O4 C13 118.1(2) . . ?
H7A O7 H7B 87(5) . . ?
H9A O9 H9B 90(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 C1 O2 -15.1(3) . . . . ?
N3 Zn1 C1 O2 165.03(19) . . . . ?
N4 Zn1 C1 O2 88.2(2) . . . . ?
N1 Zn1 C1 O2 -92.3(2) . . . . ?
O1 Zn1 C1 O2 179.7(3) . . . . ?
N2 Zn1 C1 O1 165.25(18) . . . . ?
N3 Zn1 C1 O1 -14.6(2) . . . . ?
N4 Zn1 C1 O1 -91.5(2) . . . . ?
N1 Zn1 C1 O1 88.0(2) . . . . ?
O2 Zn1 C1 O1 -179.7(3) . . . . ?
O2 C1 C2 O3 -169.7(3) . . . . ?
O1 C1 C2 O3 12.7(5) . . . . ?
O3 C3 C4 C5 176.4(3) . . . . ?
C12 C3 C4 C5 -2.8(5) . . . . ?
C3 C4 C5 C6 -177.1(3) . . . . ?
C3 C4 C5 C10 1.0(5) . . . . ?
C10 C5 C6 C7 -1.4(5) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C5 C6 C7 C8 2.1(6) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C5 1.5(5) . . . . ?
C8 C9 C10 C11 -178.0(3) . . . . ?
C6 C5 C10 C9 -0.4(5) . . . . ?
C4 C5 C10 C9 -178.6(3) . . . . ?
C6 C5 C10 C11 179.1(3) . . . . ?
C4 C5 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 178.4(3) . . . . ?
C5 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 O4 178.1(3) . . . . ?
C10 C11 C12 C3 -0.7(5) . . . . ?
C4 C3 C12 C11 2.7(5) . . . . ?
O3 C3 C12 C11 -176.7(3) . . . . ?
C4 C3 C12 O4 -176.3(3) . . . . ?
O3 C3 C12 O4 4.4(4) . . . . ?
O4 C13 C14 O6 -160.1(4) . . . . ?
O4 C13 C14 O5 21.6(5) . . . . ?
N1 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 N1 -0.1(6) . . . . ?
C17 C18 C19 C20 -179.0(4) . . . . ?
N1 C19 C20 N2 9.2(4) . . . . ?
C18 C19 C20 N2 -171.8(3) . . . . ?
N1 C19 C20 C21 -170.1(3) . . . . ?
C18 C19 C20 C21 8.9(5) . . . . ?
N2 C20 C21 C22 1.1(5) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 N2 0.0(6) . . . . ?
N3 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 N3 -0.1(5) . . . . ?
C27 C28 C29 C30 177.5(3) . . . . ?
N3 C29 C30 N4 1.2(4) . . . . ?
C28 C29 C30 N4 -176.5(3) . . . . ?
N3 C29 C30 C31 177.5(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
N4 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C32 -175.4(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 N4 0.6(8) . . . . ?
C16 C15 N1 C19 0.2(6) . . . . ?
C16 C15 N1 Zn1 -176.1(3) . . . . ?
C18 C19 N1 C15 -0.3(5) . . . . ?
C20 C19 N1 C15 178.7(3) . . . . ?
C18 C19 N1 Zn1 176.4(3) . . . . ?
C20 C19 N1 Zn1 -4.6(4) . . . . ?
N2 Zn1 N1 C15 176.3(3) . . . . ?
N3 Zn1 N1 C15 63.8(3) . . . . ?
O1 Zn1 N1 C15 -31.5(3) . . . . ?
O2 Zn1 N1 C15 -89.9(3) . . . . ?
C1 Zn1 N1 C15 -60.9(3) . . . . ?
N2 Zn1 N1 C19 -0.1(2) . . . . ?
N3 Zn1 N1 C19 -112.6(2) . . . . ?
O1 Zn1 N1 C19 152.1(2) . . . . ?
O2 Zn1 N1 C19 93.7(2) . . . . ?
C1 Zn1 N1 C19 122.7(2) . . . . ?
C23 C24 N2 C20 1.2(6) . . . . ?
C23 C24 N2 Zn1 -169.6(3) . . . . ?
C21 C20 N2 C24 -1.7(5) . . . . ?
C19 C20 N2 C24 179.0(3) . . . . ?
C21 C20 N2 Zn1 170.1(2) . . . . ?
C19 C20 N2 Zn1 -9.2(3) . . . . ?
N3 Zn1 N2 C24 -89.2(3) . . . . ?
N4 Zn1 N2 C24 -9.3(3) . . . . ?
N1 Zn1 N2 C24 176.3(3) . . . . ?
O1 Zn1 N2 C24 105.5(3) . . . . ?
O2 Zn1 N2 C24 83.6(3) . . . . ?
C1 Zn1 N2 C24 90.9(3) . . . . ?
N3 Zn1 N2 C20 99.7(2) . . . . ?
N4 Zn1 N2 C20 179.7(2) . . . . ?
N1 Zn1 N2 C20 5.2(2) . . . . ?
O1 Zn1 N2 C20 -65.5(3) . . . . ?
O2 Zn1 N2 C20 -87.4(2) . . . . ?
C1 Zn1 N2 C20 -80.2(2) . . . . ?
C28 C29 N3 C25 0.7(4) . . . . ?
C30 C29 N3 C25 -177.1(3) . . . . ?
C28 C29 N3 Zn1 178.9(2) . . . . ?
C30 C29 N3 Zn1 1.1(3) . . . . ?
C26 C25 N3 C29 -0.9(5) . . . . ?
C26 C25 N3 Zn1 -178.9(2) . . . . ?
N2 Zn1 N3 C29 92.6(2) . . . . ?
N4 Zn1 N3 C29 -2.0(2) . . . . ?
N1 Zn1 N3 C29 173.1(2) . . . . ?
O1 Zn1 N3 C29 -94.7(2) . . . . ?
O2 Zn1 N3 C29 -72.6(3) . . . . ?
C1 Zn1 N3 C29 -87.5(2) . . . . ?
N2 Zn1 N3 C25 -89.4(3) . . . . ?
N4 Zn1 N3 C25 176.0(3) . . . . ?
N1 Zn1 N3 C25 -8.9(3) . . . . ?
O1 Zn1 N3 C25 83.3(2) . . . . ?
O2 Zn1 N3 C25 105.4(3) . . . . ?
C1 Zn1 N3 C25 90.5(3) . . . . ?
C31 C30 N4 C34 -0.1(5) . . . . ?
C29 C30 N4 C34 176.2(3) . . . . ?
C31 C30 N4 Zn1 -179.2(3) . . . . ?
C29 C30 N4 Zn1 -2.9(4) . . . . ?
C33 C34 N4 C30 -0.5(7) . . . . ?
C33 C34 N4 Zn1 178.6(4) . . . . ?
N2 Zn1 N4 C30 -109.7(2) . . . . ?
N3 Zn1 N4 C30 2.7(2) . . . . ?
O1 Zn1 N4 C30 97.1(2) . . . . ?
O2 Zn1 N4 C30 155.5(2) . . . . ?
C1 Zn1 N4 C30 126.5(2) . . . . ?
N2 Zn1 N4 C34 71.2(3) . . . . ?
N3 Zn1 N4 C34 -176.4(4) . . . . ?
O1 Zn1 N4 C34 -82.1(3) . . . . ?
O2 Zn1 N4 C34 -23.6(3) . . . . ?
C1 Zn1 N4 C34 -52.6(3) . . . . ?
O2 C1 O1 Zn1 -0.3(4) . . . . ?
C2 C1 O1 Zn1 177.2(3) . . . . ?
N2 Zn1 O1 C1 -25.7(3) . . . . ?
N3 Zn1 O1 C1 167.8(2) . . . . ?
N4 Zn1 O1 C1 90.4(2) . . . . ?
N1 Zn1 O1 C1 -93.1(2) . . . . ?
O2 Zn1 O1 C1 0.18(19) . . . . ?
O1 C1 O2 Zn1 0.3(3) . . . . ?
C2 C1 O2 Zn1 -177.2(3) . . . . ?
N2 Zn1 O2 C1 167.3(2) . . . . ?
N3 Zn1 O2 C1 -26.3(3) . . . . ?
N4 Zn1 O2 C1 -93.3(2) . . . . ?
N1 Zn1 O2 C1 89.3(2) . . . . ?
O1 Zn1 O2 C1 -0.2(2) . . . . ?
C4 C3 O3 C2 8.2(5) . . . . ?
C12 C3 O3 C2 -172.5(3) . . . . ?
C1 C2 O3 C3 74.8(4) . . . . ?
C11 C12 O4 C13 7.0(5) . . . . ?
C3 C12 O4 C13 -174.1(3) . . . . ?
C14 C13 O4 C12 -167.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.071
# the end

data_zndicarboxy2_0m
_database_code_depnum_ccdc_archive 'CCDC 647904'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 N7 O7 Zn'
_chemical_formula_weight         616.93

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.3548(3)
_cell_length_b                   18.3574(6)
_cell_length_c                   18.7369(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.724(2)
_cell_angle_gamma                90.00
_cell_volume                     2898.80(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7620
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.34

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24225
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4849
_reflns_number_gt                3794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0669P)²+2.4607P] 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         4849
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03195(4) 0.18696(2) 0.52226(2) 0.04327(16) Uani 1 1 d . . .
C1 C 0.9191(4) 0.19393(17) 0.3288(2) 0.0411(8) Uani 1 1 d . . .
C2 C 0.7894(4) 0.22907(19) 0.2560(2) 0.0467(8) Uani 1 1 d . . .
H2A H 0.8310 0.2730 0.2432 0.056 Uiso 1 1 calc R . .
H2B H 0.7598 0.1960 0.2114 0.056 Uiso 1 1 calc R . .
C3 C 0.5551(4) 0.18936(17) 0.2628(2) 0.0415(8) Uani 1 1 d . . .
C4 C 0.5819(4) 0.11814(18) 0.2530(2) 0.0484(8) Uani 1 1 d . . .
H4 H 0.6720 0.1054 0.2467 0.058 Uiso 1 1 calc R . .
C5 C 0.4757(4) 0.06288(17) 0.25206(19) 0.0467(8) Uani 1 1 d . . .
C6 C 0.5015(5) -0.01208(19) 0.2438(2) 0.0590(10) Uani 1 1 d . . .
H6 H 0.5910 -0.0264 0.2378 0.071 Uiso 1 1 calc R . .
C7 C 0.3978(6) -0.0630(2) 0.2446(2) 0.0696(12) Uani 1 1 d . . .
H7 H 0.4173 -0.1120 0.2397 0.084 Uiso 1 1 calc R . .
C8 C 0.2634(6) -0.0431(2) 0.2528(3) 0.0694(12) Uani 1 1 d . . .
H8 H 0.1941 -0.0789 0.2539 0.083 Uiso 1 1 calc R . .
C9 C 0.2310(5) 0.0286(2) 0.2592(2) 0.0571(9) Uani 1 1 d . . .
H9 H 0.1386 0.0411 0.2634 0.068 Uiso 1 1 calc R . .
C10 C 0.3359(4) 0.08355(17) 0.25961(19) 0.0446(8) Uani 1 1 d . . .
C11 C 0.3093(4) 0.15836(18) 0.26793(19) 0.0439(8) Uani 1 1 d . . .
H11 H 0.2167 0.1724 0.2712 0.053 Uiso 1 1 calc R . .
C12 C 0.4157(4) 0.21012(16) 0.27129(19) 0.0404(7) Uani 1 1 d . . .
C13 C 0.2643(4) 0.31046(17) 0.2851(2) 0.0441(8) Uani 1 1 d . . .
H13A H 0.2885 0.3560 0.3143 0.053 Uiso 1 1 calc R . .
H13B H 0.2298 0.2761 0.3138 0.053 Uiso 1 1 calc R . .
C14 C 0.1288(4) 0.32321(16) 0.2044(2) 0.0420(8) Uani 1 1 d . . .
C17 C 0.6936(5) 0.3521(2) 0.4681(3) 0.0754(13) Uani 1 1 d . . .
H17 H 0.6059 0.3765 0.4308 0.090 Uiso 1 1 calc R . .
C16 C 0.7658(6) 0.3651(2) 0.5475(3) 0.0790(13) Uani 1 1 d . . .
H16 H 0.7374 0.3996 0.5754 0.095 Uiso 1 1 calc R . .
C15 C 0.8897(5) 0.3165(2) 0.5777(2) 0.0632(11) Uani 1 1 d . . .
H15 H 0.9604 0.3130 0.6310 0.076 Uiso 1 1 calc R . .
C18 C 0.7514(5) 0.0213(2) 0.5406(3) 0.0746(13) Uani 1 1 d . . .
H18 H 0.7055 -0.0022 0.5695 0.089 Uiso 1 1 calc R . .
C19 C 0.7245(5) 0.0058(2) 0.4651(3) 0.0725(13) Uani 1 1 d . . .
H19 H 0.6580 -0.0299 0.4322 0.087 Uiso 1 1 calc R . .
C20 C 0.8169(5) 0.0543(2) 0.4479(2) 0.0649(11) Uani 1 1 d . . .
H20 H 0.8224 0.0568 0.3996 0.078 Uiso 1 1 calc R . .
C21 C 1.4336(5) 0.1728(3) 0.4804(2) 0.0668(11) Uani 1 1 d . . .
H21 H 1.4808 0.1646 0.4464 0.080 Uiso 1 1 calc R . .
C22 C 1.5104(5) 0.1869(3) 0.5587(3) 0.0730(13) Uani 1 1 d . . .
H22 H 1.6194 0.1901 0.5894 0.088 Uiso 1 1 calc R . .
C23 C 1.3923(4) 0.1956(2) 0.5837(2) 0.0568(10) Uani 1 1 d . . .
H23 H 1.4097 0.2060 0.6354 0.068 Uiso 1 1 calc R . .
C24 C 0.0760(10) 0.4006(6) 0.4184(5) 0.218(5) Uani 1 1 d . . .
H24A H 0.0625 0.4193 0.3680 0.327 Uiso 1 1 calc R . .
H24B H -0.0063 0.4194 0.4308 0.327 Uiso 1 1 calc R . .
H24C H 0.0702 0.3484 0.4161 0.327 Uiso 1 1 calc R . .
C25 C 0.2304(16) 0.4086(7) 0.5559(5) 0.280(8) Uani 1 1 d . . .
H25A H 0.3337 0.4228 0.5948 0.419 Uiso 1 1 calc R . .
H25B H 0.2137 0.3579 0.5622 0.419 Uiso 1 1 calc R . .
H25C H 0.1511 0.4370 0.5629 0.419 Uiso 1 1 calc R . .
C26 C 0.3440(10) 0.4426(5) 0.4722(8) 0.186(5) Uani 1 1 d . . .
H26 H 0.4384 0.4465 0.5181 0.223 Uiso 1 1 calc R . .
N1 N 0.8948(3) 0.27507(15) 0.52074(17) 0.0495(7) Uani 1 1 d . . .
N2 N 0.7726(4) 0.29811(17) 0.45425(19) 0.0589(8) Uani 1 1 d . . .
H2N H 0.7483 0.2800 0.4081 0.071 Uiso 1 1 calc R . .
N3 N 0.8976(3) 0.09721(15) 0.50966(17) 0.0490(7) Uani 1 1 d . . .
N4 N 0.8544(4) 0.07570(17) 0.5661(2) 0.0565(8) Uani 1 1 d . . .
N5 N 1.2503(3) 0.18681(14) 0.52326(16) 0.0444(7) Uani 1 1 d . . .
N6 N 1.2790(4) 0.17277(17) 0.4603(2) 0.0508(8) Uani 1 1 d . . .
N7 N 0.2188(6) 0.4214(3) 0.4749(3) 0.0996(14) Uani 1 1 d . . .
O1 O 0.9140(3) 0.20377(14) 0.39351(14) 0.0510(6) Uani 1 1 d . . .
O2 O 1.0225(3) 0.16006(16) 0.31813(15) 0.0624(7) Uani 1 1 d . . .
O3 O 0.6511(2) 0.24710(11) 0.26636(14) 0.0444(5) Uani 1 1 d . . .
O4 O 0.4060(3) 0.28339(11) 0.28361(13) 0.0433(5) Uani 1 1 d . . .
O5 O 0.0060(3) 0.34896(15) 0.20403(16) 0.0639(7) Uani 1 1 d . . .
O6 O 0.1515(3) 0.30866(13) 0.14472(14) 0.0529(6) Uani 1 1 d . . .
O7 O 0.3378(8) 0.4592(3) 0.4021(3) 0.152(2) Uani 1 1 d . . .
H4N H 0.906(5) 0.096(2) 0.618(3) 0.088(15) Uiso 1 1 d . . .
H6N H 1.206(5) 0.168(2) 0.416(3) 0.066(13) Uiso 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
Zn1 N3 2.023(3) . ?
Zn1 N5 2.035(3) . ?
Zn1 N1 2.057(3) . ?
Zn1 O6 2.072(2) 4_666 ?
Zn1 O1 2.196(2) . ?
C1 O2 1.237(4) . ?
C1 O1 1.248(4) . ?
C1 C2 1.521(5) . ?
C2 O3 1.429(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.359(4) . ?
C3 O3 1.372(4) . ?
C3 C12 1.432(5) . ?
C4 C5 1.415(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(5) . ?
C5 C10 1.427(5) . ?
C6 C7 1.352(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.416(4) . ?
C11 C12 1.358(5) . ?
C11 H11 0.9300 . ?
C12 O4 1.374(4) . ?
C13 O4 1.428(4) . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O5 1.239(4) . ?
C14 O6 1.255(4) . ?
C17 N2 1.328(5) . ?
C17 C16 1.362(6) . ?
C17 H17 0.9300 . ?
C16 C15 1.375(6) . ?
C16 H16 0.9300 . ?
C15 N1 1.328(5) . ?
C15 H15 0.9300 . ?
C18 N4 1.324(5) . ?
C18 C19 1.354(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(6) . ?
C19 H19 0.9300 . ?
C20 N3 1.331(4) . ?
C20 H20 0.9300 . ?
C21 N6 1.327(5) . ?
C21 C22 1.350(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 N5 1.329(4) . ?
C23 H23 0.9300 . ?
C24 N7 1.350(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N7 1.494(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N7 1.256(10) . ?
C26 O7 1.324(13) . ?
C26 H26 0.9300 . ?
N1 N2 1.342(4) . ?
N2 H2N 0.8600 . ?
N3 N4 1.345(4) . ?
N4 H4N 0.96(5) . ?
N5 N6 1.343(4) . ?
N6 H6N 0.82(4) . ?
O6 Zn1 2.072(2) 4_465 ?

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 Zn1 N5 124.79(11) . . ?
N3 Zn1 N1 106.64(12) . . ?
N5 Zn1 N1 128.23(11) . . ?
N3 Zn1 O6 99.80(10) . 4_666 ?
N5 Zn1 O6 86.13(10) . 4_666 ?
N1 Zn1 O6 91.06(11) . 4_666 ?
N3 Zn1 O1 89.76(11) . . ?
N5 Zn1 O1 91.95(10) . . ?
N1 Zn1 O1 82.03(10) . . ?
O6 Zn1 O1 169.52(10) 4_666 . ?
O2 C1 O1 126.3(3) . . ?
O2 C1 C2 116.4(3) . . ?
O1 C1 C2 117.3(3) . . ?
O3 C2 C1 113.2(3) . . ?
O3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
O3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 O3 126.5(3) . . ?
C4 C3 C12 120.1(3) . . ?
O3 C3 C12 113.4(3) . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 C10 118.5(3) . . ?
C6 C5 C10 118.4(3) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 122.8(3) . . ?
C9 C10 C5 118.5(3) . . ?
C11 C10 C5 118.8(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 O4 126.3(3) . . ?
C11 C12 C3 119.6(3) . . ?
O4 C12 C3 114.1(3) . . ?
O4 C13 C14 114.6(3) . . ?
O4 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
O4 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O5 C14 O6 126.2(3) . . ?
O5 C14 C13 116.0(3) . . ?
O6 C14 C13 117.8(3) . . ?
N2 C17 C16 106.9(4) . . ?
N2 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C16 C15 105.4(4) . . ?
C17 C16 H16 127.3 . . ?
C15 C16 H16 127.3 . . ?
N1 C15 C16 111.0(4) . . ?
N1 C15 H15 124.5 . . ?
C16 C15 H15 124.5 . . ?
N4 C18 C19 108.2(4) . . ?
N4 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
C18 C19 C20 105.0(4) . . ?
C18 C19 H19 127.5 . . ?
C20 C19 H19 127.5 . . ?
N3 C20 C19 110.9(4) . . ?
N3 C20 H20 124.6 . . ?
C19 C20 H20 124.6 . . ?
N6 C21 C22 107.9(4) . . ?
N6 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
C21 C22 C23 105.3(3) . . ?
C21 C22 H22 127.4 . . ?
C23 C22 H22 127.4 . . ?
N5 C23 C22 110.4(4) . . ?
N5 C23 H23 124.8 . . ?
C22 C23 H23 124.8 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 O7 118.1(9) . . ?
N7 C26 H26 121.0 . . ?
O7 C26 H26 121.0 . . ?
C15 N1 N2 104.6(3) . . ?
C15 N1 Zn1 132.7(3) . . ?
N2 N1 Zn1 122.4(2) . . ?
C17 N2 N1 112.1(3) . . ?
C17 N2 H2N 124.0 . . ?
N1 N2 H2N 124.0 . . ?
C20 N3 N4 105.0(3) . . ?
C20 N3 Zn1 132.3(3) . . ?
N4 N3 Zn1 122.1(2) . . ?
C18 N4 N3 110.9(3) . . ?
C18 N4 H4N 128(3) . . ?
N3 N4 H4N 120(3) . . ?
C23 N5 N6 105.3(3) . . ?
C23 N5 Zn1 129.5(3) . . ?
N6 N5 Zn1 125.1(2) . . ?
C21 N6 N5 111.1(3) . . ?
C21 N6 H6N 127(3) . . ?
N5 N6 H6N 121(3) . . ?
C26 N7 C24 132.7(9) . . ?
C26 N7 C25 115.6(8) . . ?
C24 N7 C25 111.3(7) . . ?
C1 O1 Zn1 146.6(2) . . ?
C3 O3 C2 115.3(2) . . ?
C12 O4 C13 118.3(2) . . ?
C14 O6 Zn1 139.5(2) . 4_465 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 O3 161.7(3) . . . . ?
O1 C1 C2 O3 -20.5(4) . . . . ?
O3 C3 C4 C5 178.5(3) . . . . ?
C12 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C3 C4 C5 C10 1.6(5) . . . . ?
C4 C5 C6 C7 178.9(4) . . . . ?
C10 C5 C6 C7 -1.3(5) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C8 C9 C10 C11 -178.5(4) . . . . ?
C8 C9 C10 C5 0.8(5) . . . . ?
C4 C5 C10 C9 -179.6(3) . . . . ?
C6 C5 C10 C9 0.5(5) . . . . ?
C4 C5 C10 C11 -0.2(5) . . . . ?
C6 C5 C10 C11 179.9(3) . . . . ?
C9 C10 C11 C12 177.3(3) . . . . ?
C5 C10 C11 C12 -2.1(5) . . . . ?
C10 C11 C12 O4 -176.2(3) . . . . ?
C10 C11 C12 C3 2.8(5) . . . . ?
C4 C3 C12 C11 -1.3(5) . . . . ?
O3 C3 C12 C11 179.2(3) . . . . ?
C4 C3 C12 O4 177.8(3) . . . . ?
O3 C3 C12 O4 -1.7(4) . . . . ?
O4 C13 C14 O5 -177.7(3) . . . . ?
O4 C13 C14 O6 0.6(4) . . . . ?
N2 C17 C16 C15 0.5(5) . . . . ?
C17 C16 C15 N1 -0.2(6) . . . . ?
N4 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 N3 0.4(5) . . . . ?
N6 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 N5 0.2(5) . . . . ?
C16 C15 N1 N2 -0.1(5) . . . . ?
C16 C15 N1 Zn1 -174.1(3) . . . . ?
N3 Zn1 N1 C15 100.5(4) . . . . ?
N5 Zn1 N1 C15 -86.0(4) . . . . ?
O6 Zn1 N1 C15 -0.1(4) 4_666 . . . ?
O1 Zn1 N1 C15 -172.2(4) . . . . ?
N3 Zn1 N1 N2 -72.7(3) . . . . ?
N5 Zn1 N1 N2 100.8(3) . . . . ?
O6 Zn1 N1 N2 -173.3(3) 4_666 . . . ?
O1 Zn1 N1 N2 14.7(3) . . . . ?
C16 C17 N2 N1 -0.6(5) . . . . ?
C15 N1 N2 C17 0.4(5) . . . . ?
Zn1 N1 N2 C17 175.2(3) . . . . ?
C19 C20 N3 N4 -0.4(5) . . . . ?
C19 C20 N3 Zn1 -171.2(3) . . . . ?
N5 Zn1 N3 C20 -71.9(4) . . . . ?
N1 Zn1 N3 C20 101.9(4) . . . . ?
O6 Zn1 N3 C20 -164.0(3) 4_666 . . . ?
O1 Zn1 N3 C20 20.3(4) . . . . ?
N5 Zn1 N3 N4 118.5(3) . . . . ?
N1 Zn1 N3 N4 -67.7(3) . . . . ?
O6 Zn1 N3 N4 26.4(3) 4_666 . . . ?
O1 Zn1 N3 N4 -149.3(3) . . . . ?
C19 C18 N4 N3 0.0(5) . . . . ?
C20 N3 N4 C18 0.2(4) . . . . ?
Zn1 N3 N4 C18 172.2(3) . . . . ?
C22 C23 N5 N6 -0.1(4) . . . . ?
C22 C23 N5 Zn1 176.2(3) . . . . ?
N3 Zn1 N5 C23 -106.1(3) . . . . ?
N1 Zn1 N5 C23 81.5(3) . . . . ?
O6 Zn1 N5 C23 -6.8(3) 4_666 . . . ?
O1 Zn1 N5 C23 162.9(3) . . . . ?
N3 Zn1 N5 N6 69.5(3) . . . . ?
N1 Zn1 N5 N6 -103.0(3) . . . . ?
O6 Zn1 N5 N6 168.7(3) 4_666 . . . ?
O1 Zn1 N5 N6 -21.6(3) . . . . ?
C22 C21 N6 N5 0.3(5) . . . . ?
C23 N5 N6 C21 -0.2(4) . . . . ?
Zn1 N5 N6 C21 -176.6(3) . . . . ?
O7 C26 N7 C24 11.6(14) . . . . ?
O7 C26 N7 C25 -175.8(8) . . . . ?
O2 C1 O1 Zn1 2.9(6) . . . . ?
C2 C1 O1 Zn1 -174.8(3) . . . . ?
N3 Zn1 O1 C1 -95.9(4) . . . . ?
N5 Zn1 O1 C1 28.9(4) . . . . ?
N1 Zn1 O1 C1 157.3(4) . . . . ?
O6 Zn1 O1 C1 108.1(6) 4_666 . . . ?
C4 C3 O3 C2 2.2(5) . . . . ?
C12 C3 O3 C2 -178.4(3) . . . . ?
C1 C2 O3 C3 -76.0(4) . . . . ?
C11 C12 O4 C13 -7.0(5) . . . . ?
C3 C12 O4 C13 174.0(3) . . . . ?
C14 C13 O4 C12 -80.9(3) . . . . ?
O5 C14 O6 Zn1 -0.5(6) . . . 4_465 ?
C13 C14 O6 Zn1 -178.7(2) . . . 4_465 ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
# the end

data_zndicarboxy3
_database_code_depnum_ccdc_archive 'CCDC 647905'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 N4 Na2 O18 Zn2'
_chemical_formula_weight         1043.50

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'
Na Na 0.0362 0.0249 '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                   8.6774(7)
_cell_length_b                   11.7824(9)
_cell_length_c                   12.3236(15)
_cell_angle_alpha                108.070(3)
_cell_angle_beta                 94.205(3)
_cell_angle_gamma                109.158(2)
_cell_volume                     1109.77(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4343
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.48

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12883
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         28.36
_reflns_number_total             5282
_reflns_number_gt                4064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.5638P] 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         5282
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.10884(4) 0.13614(3) 0.83947(2) 0.04393(11) Uani 1 1 d . . .
Na1 Na 0.09306(14) 0.46351(9) 0.86999(9) 0.0485(3) Uani 1 1 d . . .
C1 C 0.1275(3) 0.2217(2) 0.6595(2) 0.0397(5) Uani 1 1 d . . .
C2 C 0.1653(3) 0.3165(2) 0.5969(2) 0.0405(5) Uani 1 1 d . . .
H2A H 0.2802 0.3397 0.5874 0.049 Uiso 1 1 calc R . .
H2B H 0.0947 0.2773 0.5202 0.049 Uiso 1 1 calc R . .
C3 C 0.1754(3) 0.5244(2) 0.6147(2) 0.0361(5) Uani 1 1 d . . .
C4 C 0.2308(3) 0.5180(2) 0.5135(2) 0.0413(5) Uani 1 1 d . . .
H4 H 0.2472 0.4443 0.4701 0.050 Uiso 1 1 calc R . .
C5 C 0.2639(3) 0.6230(2) 0.4733(2) 0.0413(5) Uani 1 1 d . . .
C6 C 0.3196(4) 0.6175(3) 0.3678(2) 0.0539(7) Uani 1 1 d . . .
H6 H 0.3332 0.5433 0.3222 0.065 Uiso 1 1 calc R . .
C7 C 0.3540(5) 0.7213(3) 0.3319(3) 0.0658(8) Uani 1 1 d . . .
H7 H 0.3918 0.7173 0.2626 0.079 Uiso 1 1 calc R . .
C8 C 0.3323(5) 0.8328(3) 0.3990(3) 0.0657(9) Uani 1 1 d . . .
H8 H 0.3550 0.9021 0.3737 0.079 Uiso 1 1 calc R . .
C9 C 0.2779(4) 0.8406(3) 0.5018(3) 0.0531(7) Uani 1 1 d . . .
H9 H 0.2646 0.9154 0.5460 0.064 Uiso 1 1 calc R . .
C10 C 0.2418(3) 0.7356(2) 0.5414(2) 0.0410(5) Uani 1 1 d . . .
C11 C 0.1844(3) 0.7401(2) 0.6467(2) 0.0411(5) Uani 1 1 d . . .
H11 H 0.1697 0.8139 0.6918 0.049 Uiso 1 1 calc R . .
C12 C 0.1501(3) 0.6374(2) 0.6829(2) 0.0364(5) Uani 1 1 d . . .
C13 C 0.0467(4) 0.7333(2) 0.8447(2) 0.0438(6) Uani 1 1 d . . .
H13A H -0.0421 0.7376 0.7955 0.053 Uiso 1 1 calc R . .
H13B H 0.1410 0.8137 0.8662 0.053 Uiso 1 1 calc R . .
C14 C -0.0108(3) 0.7153(2) 0.9530(2) 0.0410(5) Uani 1 1 d . . .
C15 C -0.3195(4) -0.1579(3) 0.6198(3) 0.0642(8) Uani 1 1 d . . .
H15 H -0.3895 -0.1999 0.5470 0.077 Uiso 1 1 calc R . .
C16 C -0.3524(5) -0.1786(4) 0.7194(4) 0.0742(10) Uani 1 1 d . . .
H16 H -0.4470 -0.2386 0.7281 0.089 Uiso 1 1 calc R . .
C17 C -0.2150(4) -0.0914(3) 0.8059(3) 0.0609(8) Uani 1 1 d . . .
H17 H -0.2034 -0.0821 0.8842 0.073 Uiso 1 1 calc R . .
C18 C 0.4007(4) 0.1314(4) 0.8828(3) 0.0656(8) Uani 1 1 d . . .
C19 C 0.5593(5) 0.1099(5) 0.9034(5) 0.1150(18) Uani 1 1 d . . .
H19A H 0.5870 0.1202 0.9837 0.172 Uiso 1 1 calc R . .
H19B H 0.6471 0.1712 0.8848 0.172 Uiso 1 1 calc R . .
H19C H 0.5456 0.0245 0.8550 0.172 Uiso 1 1 calc R . .
H2N H -0.115(5) -0.038(4) 0.598(4) 0.088(13) Uiso 1 1 d . . .
N1 N -0.1031(3) -0.0237(2) 0.75913(19) 0.0492(5) Uani 1 1 d . . .
N2 N -0.1706(3) -0.0674(2) 0.6449(2) 0.0532(6) Uani 1 1 d . . .
O1 O 0.1006(2) 0.25889(16) 0.76182(14) 0.0452(4) Uani 1 1 d . . .
O2 O 0.1287(3) 0.11391(17) 0.60704(17) 0.0552(5) Uani 1 1 d . . .
O3 O 0.1375(2) 0.42895(15) 0.66112(14) 0.0424(4) Uani 1 1 d . . .
O4 O 0.0932(2) 0.62993(16) 0.78185(14) 0.0434(4) Uani 1 1 d . . .
O5 O -0.0078(3) 0.62475(18) 0.98143(16) 0.0532(5) Uani 1 1 d . . .
O6 O -0.0565(3) 0.80585(19) 1.00697(16) 0.0583(5) Uani 1 1 d . . .
O7 O 0.2641(3) 0.0448(2) 0.8559(3) 0.0862(8) Uani 1 1 d . . .
O8 O 0.4071(3) 0.2398(3) 0.8896(3) 0.0898(8) Uani 1 1 d . . .
O9 O 0.3792(4) 0.5593(4) 0.9276(3) 0.1120(11) Uani 1 1 d . . .
C20 C 0.4919(7) 0.5410(6) 0.8583(5) 0.1262(19) Uani 1 1 d . . .
H20A H 0.4600 0.4509 0.8151 0.189 Uiso 1 1 calc R . .
H20B H 0.6004 0.5729 0.9060 0.189 Uiso 1 1 calc R . .
H20C H 0.4944 0.5862 0.8053 0.189 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 O6 1.9447(18) 2_567 ?
Zn1 O1 1.9822(17) . ?
Zn1 O7 2.015(3) . ?
Zn1 N1 2.052(2) . ?
Zn1 O8 2.407(3) . ?
Na1 O9 2.313(3) . ?
Na1 O1 2.3908(19) . ?
Na1 O5 2.420(2) 2_567 ?
Na1 O5 2.431(2) . ?
Na1 O4 2.5188(19) . ?
Na1 O3 2.5571(19) . ?
Na1 Na1 3.685(2) 2_567 ?
C1 O2 1.238(3) . ?
C1 O1 1.267(3) . ?
C1 C2 1.510(3) . ?
C2 O3 1.423(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.359(3) . ?
C3 O3 1.373(3) . ?
C3 C12 1.432(3) . ?
C4 C5 1.423(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(4) . ?
C5 C10 1.415(3) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.416(4) . ?
C11 C12 1.368(3) . ?
C11 H11 0.9300 . ?
C12 O4 1.365(3) . ?
C13 O4 1.425(3) . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O5 1.229(3) . ?
C14 O6 1.270(3) . ?
C15 N2 1.317(4) . ?
C15 C16 1.355(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(5) . ?
C16 H16 0.9300 . ?
C17 N1 1.331(4) . ?
C17 H17 0.9300 . ?
C18 O7 1.222(4) . ?
C18 O8 1.237(4) . ?
C18 C19 1.497(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 N2 1.350(3) . ?
N2 H2N 0.86(4) . ?
O5 Na1 2.420(2) 2_567 ?
O6 Zn1 1.9447(18) 2_567 ?
O9 C20 1.371(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn1 O1 108.55(7) 2_567 . ?
O6 Zn1 O7 105.08(10) 2_567 . ?
O1 Zn1 O7 135.01(10) . . ?
O6 Zn1 N1 99.46(10) 2_567 . ?
O1 Zn1 N1 105.17(8) . . ?
O7 Zn1 N1 97.73(9) . . ?
O6 Zn1 O8 99.30(11) 2_567 . ?
O1 Zn1 O8 89.27(9) . . ?
O7 Zn1 O8 56.15(10) . . ?
N1 Zn1 O8 151.17(10) . . ?
O9 Na1 O1 93.41(11) . . ?
O9 Na1 O5 103.40(12) . 2_567 ?
O1 Na1 O5 86.90(7) . 2_567 ?
O9 Na1 O5 104.22(11) . . ?
O1 Na1 O5 160.55(9) . . ?
O5 Na1 O5 81.15(7) 2_567 . ?
O9 Na1 O4 90.06(11) . . ?
O1 Na1 O4 123.42(7) . . ?
O5 Na1 O4 146.37(7) 2_567 . ?
O5 Na1 O4 65.60(6) . . ?
O9 Na1 O3 87.11(10) . . ?
O1 Na1 O3 63.70(6) . . ?
O5 Na1 O3 149.51(7) 2_567 . ?
O5 Na1 O3 124.45(7) . . ?
O4 Na1 O3 60.12(5) . . ?
O9 Na1 Na1 108.31(10) . 2_567 ?
O1 Na1 Na1 125.92(7) . 2_567 ?
O5 Na1 Na1 40.69(5) 2_567 2_567 ?
O5 Na1 Na1 40.47(5) . 2_567 ?
O4 Na1 Na1 105.92(5) . 2_567 ?
O3 Na1 Na1 159.93(7) . 2_567 ?
O2 C1 O1 125.0(2) . . ?
O2 C1 C2 117.0(2) . . ?
O1 C1 C2 117.96(19) . . ?
O3 C2 C1 110.33(19) . . ?
O3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 O3 125.7(2) . . ?
C4 C3 C12 120.4(2) . . ?
O3 C3 C12 113.90(19) . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C10 119.4(2) . . ?
C6 C5 C4 121.4(2) . . ?
C10 C5 C4 119.1(2) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C11 119.2(2) . . ?
C5 C10 C9 118.8(2) . . ?
C11 C10 C9 122.0(2) . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O4 C12 C11 126.3(2) . . ?
O4 C12 C3 113.95(19) . . ?
C11 C12 C3 119.7(2) . . ?
O4 C13 C14 110.78(19) . . ?
O4 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O5 C14 O6 127.5(2) . . ?
O5 C14 C13 122.0(2) . . ?
O6 C14 C13 110.5(2) . . ?
N2 C15 C16 107.5(3) . . ?
N2 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
C15 C16 C17 105.8(3) . . ?
C15 C16 H16 127.1 . . ?
C17 C16 H16 127.1 . . ?
N1 C17 C16 109.4(3) . . ?
N1 C17 H17 125.3 . . ?
C16 C17 H17 125.3 . . ?
O7 C18 O8 118.2(3) . . ?
O7 C18 C19 122.6(4) . . ?
O8 C18 C19 119.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 N1 N2 105.5(3) . . ?
C17 N1 Zn1 129.4(2) . . ?
N2 N1 Zn1 124.1(2) . . ?
C15 N2 N1 111.6(3) . . ?
C15 N2 H2N 128(3) . . ?
N1 N2 H2N 120(3) . . ?
C1 O1 Zn1 110.55(14) . . ?
C1 O1 Na1 127.67(15) . . ?
Zn1 O1 Na1 120.76(8) . . ?
C3 O3 C2 115.29(18) . . ?
C3 O3 Na1 123.66(13) . . ?
C2 O3 Na1 119.26(13) . . ?
C12 O4 C13 115.79(18) . . ?
C12 O4 Na1 125.37(13) . . ?
C13 O4 Na1 118.50(14) . . ?
C14 O5 Na1 138.17(16) . 2_567 ?
C14 O5 Na1 122.91(16) . . ?
Na1 O5 Na1 98.85(7) 2_567 . ?
C14 O6 Zn1 134.31(17) . 2_567 ?
C18 O7 Zn1 102.5(2) . . ?
C18 O8 Zn1 83.2(2) . . ?
C20 O9 Na1 125.5(3) . . ?
O9 C20 H20A 109.5 . . ?
O9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 O3 172.2(2) . . . . ?
O1 C1 C2 O3 -9.2(3) . . . . ?
O3 C3 C4 C5 179.2(2) . . . . ?
C12 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C3 C4 C5 C10 1.3(4) . . . . ?
C10 C5 C6 C7 0.7(4) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C6 C5 C10 C11 179.4(3) . . . . ?
C4 C5 C10 C11 -1.2(4) . . . . ?
C6 C5 C10 C9 -0.6(4) . . . . ?
C4 C5 C10 C9 178.9(3) . . . . ?
C8 C9 C10 C5 0.4(4) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C5 C10 C11 C12 0.0(4) . . . . ?
C9 C10 C11 C12 179.9(3) . . . . ?
C10 C11 C12 O4 -179.5(2) . . . . ?
C10 C11 C12 C3 1.1(4) . . . . ?
C4 C3 C12 O4 179.6(2) . . . . ?
O3 C3 C12 O4 0.1(3) . . . . ?
C4 C3 C12 C11 -1.0(4) . . . . ?
O3 C3 C12 C11 179.6(2) . . . . ?
O4 C13 C14 O5 3.0(4) . . . . ?
O4 C13 C14 O6 -178.1(2) . . . . ?
N2 C15 C16 C17 1.8(4) . . . . ?
C15 C16 C17 N1 -1.5(4) . . . . ?
C16 C17 N1 N2 0.5(3) . . . . ?
C16 C17 N1 Zn1 170.1(2) . . . . ?
O6 Zn1 N1 C17 -19.7(2) 2_567 . . . ?
O1 Zn1 N1 C17 -132.0(2) . . . . ?
O7 Zn1 N1 C17 87.0(3) . . . . ?
O8 Zn1 N1 C17 110.3(3) . . . . ?
O6 Zn1 N1 N2 148.1(2) 2_567 . . . ?
O1 Zn1 N1 N2 35.8(2) . . . . ?
O7 Zn1 N1 N2 -105.1(2) . . . . ?
O8 Zn1 N1 N2 -81.9(3) . . . . ?
C16 C15 N2 N1 -1.6(4) . . . . ?
C17 N1 N2 C15 0.7(3) . . . . ?
Zn1 N1 N2 C15 -169.6(2) . . . . ?
O2 C1 O1 Zn1 12.3(3) . . . . ?
C2 C1 O1 Zn1 -166.21(18) . . . . ?
O2 C1 O1 Na1 -179.4(2) . . . . ?
C2 C1 O1 Na1 2.1(3) . . . . ?
O6 Zn1 O1 C1 -177.40(17) 2_567 . . . ?
O7 Zn1 O1 C1 46.2(2) . . . . ?
N1 Zn1 O1 C1 -71.70(19) . . . . ?
O8 Zn1 O1 C1 83.03(19) . . . . ?
O6 Zn1 O1 Na1 13.32(14) 2_567 . . . ?
O7 Zn1 O1 Na1 -123.05(13) . . . . ?
N1 Zn1 O1 Na1 119.02(11) . . . . ?
O8 Zn1 O1 Na1 -86.25(12) . . . . ?
O9 Na1 O1 C1 -82.0(2) . . . . ?
O5 Na1 O1 C1 174.8(2) 2_567 . . . ?
O5 Na1 O1 C1 122.8(3) . . . . ?
O4 Na1 O1 C1 10.4(2) . . . . ?
O3 Na1 O1 C1 3.1(2) . . . . ?
Na1 Na1 O1 C1 162.44(19) 2_567 . . . ?
O9 Na1 O1 Zn1 85.31(14) . . . . ?
O5 Na1 O1 Zn1 -17.94(11) 2_567 . . . ?
O5 Na1 O1 Zn1 -69.9(3) . . . . ?
O4 Na1 O1 Zn1 177.65(9) . . . . ?
O3 Na1 O1 Zn1 170.39(13) . . . . ?
Na1 Na1 O1 Zn1 -30.27(15) 2_567 . . . ?
C4 C3 O3 C2 2.1(4) . . . . ?
C12 C3 O3 C2 -178.5(2) . . . . ?
C4 C3 O3 Na1 166.7(2) . . . . ?
C12 C3 O3 Na1 -13.9(3) . . . . ?
C1 C2 O3 C3 177.1(2) . . . . ?
C1 C2 O3 Na1 11.8(3) . . . . ?
O9 Na1 O3 C3 -77.0(2) . . . . ?
O1 Na1 O3 C3 -172.27(19) . . . . ?
O5 Na1 O3 C3 171.18(18) 2_567 . . . ?
O5 Na1 O3 C3 28.3(2) . . . . ?
O4 Na1 O3 C3 14.72(16) . . . . ?
Na1 Na1 O3 C3 64.1(3) 2_567 . . . ?
O9 Na1 O3 C2 87.0(2) . . . . ?
O1 Na1 O3 C2 -8.26(17) . . . . ?
O5 Na1 O3 C2 -24.8(3) 2_567 . . . ?
O5 Na1 O3 C2 -167.73(17) . . . . ?
O4 Na1 O3 C2 178.7(2) . . . . ?
Na1 Na1 O3 C2 -131.9(2) 2_567 . . . ?
C11 C12 O4 C13 8.1(4) . . . . ?
C3 C12 O4 C13 -172.5(2) . . . . ?
C11 C12 O4 Na1 -165.2(2) . . . . ?
C3 C12 O4 Na1 14.2(3) . . . . ?
C14 C13 O4 C12 -178.9(2) . . . . ?
C14 C13 O4 Na1 -5.1(3) . . . . ?
O9 Na1 O4 C12 71.6(2) . . . . ?
O1 Na1 O4 C12 -22.5(2) . . . . ?
O5 Na1 O4 C12 -173.53(19) 2_567 . . . ?
O5 Na1 O4 C12 177.2(2) . . . . ?
O3 Na1 O4 C12 -15.00(17) . . . . ?
Na1 Na1 O4 C12 -179.28(18) 2_567 . . . ?
O9 Na1 O4 C13 -101.5(2) . . . . ?
O1 Na1 O4 C13 164.37(18) . . . . ?
O5 Na1 O4 C13 13.3(3) 2_567 . . . ?
O5 Na1 O4 C13 4.12(18) . . . . ?
O3 Na1 O4 C13 171.9(2) . . . . ?
Na1 Na1 O4 C13 7.59(19) 2_567 . . . ?
O6 C14 O5 Na1 6.0(5) . . . 2_567 ?
C13 C14 O5 Na1 -175.39(19) . . . 2_567 ?
O6 C14 O5 Na1 -177.9(2) . . . . ?
C13 C14 O5 Na1 0.7(4) . . . . ?
O9 Na1 O5 C14 80.9(2) . . . . ?
O1 Na1 O5 C14 -124.6(3) . . . . ?
O5 Na1 O5 C14 -177.4(3) 2_567 . . . ?
O4 Na1 O5 C14 -2.5(2) . . . . ?
O3 Na1 O5 C14 -15.4(3) . . . . ?
Na1 Na1 O5 C14 -177.4(3) 2_567 . . . ?
O9 Na1 O5 Na1 -101.68(12) . . . 2_567 ?
O1 Na1 O5 Na1 52.7(3) . . . 2_567 ?
O5 Na1 O5 Na1 0.0 2_567 . . 2_567 ?
O4 Na1 O5 Na1 174.85(10) . . . 2_567 ?
O3 Na1 O5 Na1 161.97(9) . . . 2_567 ?
O5 C14 O6 Zn1 10.8(5) . . . 2_567 ?
C13 C14 O6 Zn1 -168.0(2) . . . 2_567 ?
O8 C18 O7 Zn1 -1.5(4) . . . . ?
C19 C18 O7 Zn1 -179.1(4) . . . . ?
O6 Zn1 O7 C18 -90.4(3) 2_567 . . . ?
O1 Zn1 O7 C18 47.0(3) . . . . ?
N1 Zn1 O7 C18 167.6(2) . . . . ?
O8 Zn1 O7 C18 0.8(2) . . . . ?
O7 C18 O8 Zn1 1.2(3) . . . . ?
C19 C18 O8 Zn1 179.0(4) . . . . ?
O6 Zn1 O8 C18 101.2(2) 2_567 . . . ?
O1 Zn1 O8 C18 -150.1(2) . . . . ?
O7 Zn1 O8 C18 -0.8(2) . . . . ?
N1 Zn1 O8 C18 -28.8(3) . . . . ?
O1 Na1 O9 C20 41.7(4) . . . . ?
O5 Na1 O9 C20 129.3(4) 2_567 . . . ?
O5 Na1 O9 C20 -146.6(4) . . . . ?
O4 Na1 O9 C20 -81.8(4) . . . . ?
O3 Na1 O9 C20 -21.7(4) . . . . ?
Na1 Na1 O9 C20 171.4(4) 2_567 . . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.058
# the end

data_zndicarpyz_0m
_database_code_depnum_ccdc_archive 'CCDC 647906'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H176 N20 O70 Zn8'
_chemical_formula_weight         3878.05

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.3948(5)
_cell_length_b                   17.2622(7)
_cell_length_c                   22.0932(9)
_cell_angle_alpha                98.390(2)
_cell_angle_beta                 90.784(2)
_cell_angle_gamma                98.487(2)
_cell_volume                     4249.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9636
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42586
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16377
_reflns_number_gt                10677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1317P)²+10.7614P] 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         16377
_refine_ls_number_parameters     1133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2142
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.008
_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 0.59182(6) 0.13363(4) 0.42929(3) 0.0350(2) Uani 1 1 d . . .
Zn2 Zn 0.90530(6) 0.11002(4) 0.24545(3) 0.0359(2) Uani 1 1 d . . .
Zn3 Zn 0.35462(6) 0.86669(5) 0.25566(3) 0.0368(2) Uani 1 1 d . . .
Zn4 Zn 0.04041(7) 0.85287(5) 0.06644(3) 0.0421(2) Uani 1 1 d . . .
C1 C 0.7813(5) 0.1983(4) 0.5342(3) 0.0364(14) Uani 1 1 d . . .
C2 C 0.8908(5) 0.2583(4) 0.5551(3) 0.0368(14) Uani 1 1 d . . .
H2A H 0.9450 0.2616 0.5218 0.044 Uiso 1 1 calc R . .
H2B H 0.8681 0.3103 0.5671 0.044 Uiso 1 1 calc R . .
C3 C 1.0524(5) 0.2804(4) 0.6277(3) 0.0360(14) Uani 1 1 d . . .
C4 C 1.0971(6) 0.3510(4) 0.6111(3) 0.0389(15) Uani 1 1 d . . .
H4 H 1.0560 0.3715 0.5819 0.047 Uiso 1 1 calc R . .
C5 C 1.2072(6) 0.3948(4) 0.6379(3) 0.0394(15) Uani 1 1 d . . .
C6 C 1.2534(7) 0.4695(4) 0.6214(4) 0.0519(19) Uani 1 1 d . . .
H6 H 1.2110 0.4917 0.5938 0.062 Uiso 1 1 calc R . .
C7 C 1.3600(7) 0.5085(5) 0.6460(4) 0.063(2) Uani 1 1 d . . .
H7 H 1.3912 0.5566 0.6341 0.076 Uiso 1 1 calc R . .
C8 C 1.4242(7) 0.4766(5) 0.6899(4) 0.062(2) Uani 1 1 d . . .
H8 H 1.4951 0.5047 0.7079 0.075 Uiso 1 1 calc R . .
C9 C 1.3804(6) 0.4045(4) 0.7052(4) 0.0509(18) Uani 1 1 d . . .
H9 H 1.4235 0.3826 0.7326 0.061 Uiso 1 1 calc R . .
C10 C 1.2703(6) 0.3623(4) 0.6802(3) 0.0403(15) Uani 1 1 d . . .
C11 C 1.2224(6) 0.2869(4) 0.6959(3) 0.0418(16) Uani 1 1 d . . .
H11 H 1.2643 0.2647 0.7237 0.050 Uiso 1 1 calc R . .
C12 C 1.1170(5) 0.2470(4) 0.6713(3) 0.0339(14) Uani 1 1 d . . .
C13 C 1.1296(6) 0.1327(4) 0.7187(4) 0.0437(16) Uani 1 1 d . . .
H13A H 1.1435 0.1616 0.7599 0.052 Uiso 1 1 calc R . .
H13B H 1.2060 0.1283 0.7008 0.052 Uiso 1 1 calc R . .
C14 C 1.0621(6) 0.0510(4) 0.7210(3) 0.0363(14) Uani 1 1 d . . .
C15 C 0.7226(6) 0.1956(4) 0.3244(3) 0.0354(14) Uani 1 1 d . . .
C16 C 0.7472(6) 0.2682(4) 0.2936(3) 0.0399(15) Uani 1 1 d . . .
H16A H 0.6787 0.2728 0.2686 0.048 Uiso 1 1 calc R . .
H16B H 0.7637 0.3153 0.3241 0.048 Uiso 1 1 calc R . .
C17 C 0.8796(6) 0.3180(4) 0.2210(3) 0.0383(15) Uani 1 1 d . . .
C18 C 0.8334(6) 0.3862(4) 0.2210(3) 0.0399(15) Uani 1 1 d . . .
H18 H 0.7721 0.3971 0.2468 0.048 Uiso 1 1 calc R . .
C19 C 0.8786(6) 0.4409(4) 0.1818(3) 0.0404(15) Uani 1 1 d . . .
C20 C 0.8326(7) 0.5122(5) 0.1799(4) 0.058(2) Uani 1 1 d . . .
H20 H 0.7695 0.5235 0.2042 0.069 Uiso 1 1 calc R . .
C21 C 0.8798(8) 0.5647(5) 0.1429(5) 0.068(2) Uani 1 1 d . . .
H21 H 0.8503 0.6121 0.1426 0.082 Uiso 1 1 calc R . .
C22 C 0.9724(9) 0.5466(5) 0.1055(5) 0.073(3) Uani 1 1 d . . .
H22 H 1.0031 0.5819 0.0797 0.087 Uiso 1 1 calc R . .
C23 C 1.0187(8) 0.4795(5) 0.1058(4) 0.062(2) Uani 1 1 d . . .
H23 H 1.0822 0.4698 0.0813 0.074 Uiso 1 1 calc R . .
C24 C 0.9710(6) 0.4235(4) 0.1434(3) 0.0430(16) Uani 1 1 d . . .
C25 C 1.0161(6) 0.3518(4) 0.1430(3) 0.0437(16) Uani 1 1 d . . .
H25 H 1.0767 0.3401 0.1171 0.052 Uiso 1 1 calc R . .
C26 C 0.9711(6) 0.2989(4) 0.1808(3) 0.0384(15) Uani 1 1 d . . .
C27 C 1.0893(6) 0.2014(4) 0.1432(3) 0.0436(16) Uani 1 1 d . . .
H27A H 1.1668 0.2324 0.1542 0.052 Uiso 1 1 calc R . .
H27B H 1.0673 0.2087 0.1021 0.052 Uiso 1 1 calc R . .
C28 C 1.0947(6) 0.1147(4) 0.1451(3) 0.0387(15) Uani 1 1 d . . .
C29 C 0.3519(8) 0.2800(6) 0.5159(4) 0.066(2) Uani 1 1 d . . .
H29 H 0.2905 0.2875 0.5424 0.079 Uiso 1 1 calc R . .
C30 C 0.4193(9) 0.3362(6) 0.4922(5) 0.075(3) Uani 1 1 d . . .
H30 H 0.4156 0.3903 0.4986 0.089 Uiso 1 1 calc R . .
C31 C 0.4976(8) 0.2966(5) 0.4551(4) 0.066(2) Uani 1 1 d . . .
H31 H 0.5555 0.3207 0.4317 0.079 Uiso 1 1 calc R . .
C32 C 1.2287(7) 0.1679(5) 0.3423(4) 0.055(2) Uani 1 1 d . . .
H32 H 1.2995 0.1523 0.3537 0.066 Uiso 1 1 calc R . .
C33 C 1.1997(8) 0.2411(6) 0.3557(4) 0.068(2) Uani 1 1 d . . .
H33 H 1.2446 0.2858 0.3781 0.082 Uiso 1 1 calc R . .
C34 C 1.0885(8) 0.2349(5) 0.3286(4) 0.065(2) Uani 1 1 d . . .
H34 H 1.0458 0.2769 0.3293 0.077 Uiso 1 1 calc R . .
C35 C 0.1930(6) 0.8023(4) -0.0426(3) 0.0388(15) Uani 1 1 d . . .
C36 C 0.2735(6) 0.7451(4) -0.0696(3) 0.0418(15) Uani 1 1 d . . .
H36A H 0.3273 0.7361 -0.0378 0.050 Uiso 1 1 calc R . .
H36B H 0.2263 0.6947 -0.0859 0.050 Uiso 1 1 calc R . .
C37 C 0.4231(6) 0.7330(4) -0.1427(3) 0.0387(15) Uani 1 1 d . . .
C38 C 0.4375(6) 0.6589(4) -0.1301(3) 0.0436(16) Uani 1 1 d . . .
H38 H 0.3876 0.6345 -0.1033 0.052 Uiso 1 1 calc R . .
C39 C 0.5281(6) 0.6201(4) -0.1581(3) 0.0434(16) Uani 1 1 d . . .
C40 C 0.5464(7) 0.5445(5) -0.1444(4) 0.056(2) Uani 1 1 d . . .
H40 H 0.4955 0.5192 -0.1185 0.067 Uiso 1 1 calc R . .
C41 C 0.6376(9) 0.5089(5) -0.1689(4) 0.069(2) Uani 1 1 d . . .
H41 H 0.6510 0.4606 -0.1583 0.082 Uiso 1 1 calc R . .
C42 C 0.7119(8) 0.5459(5) -0.2105(4) 0.064(2) Uani 1 1 d . . .
H42 H 0.7723 0.5205 -0.2283 0.077 Uiso 1 1 calc R . .
C43 C 0.6968(7) 0.6182(5) -0.2253(4) 0.056(2) Uani 1 1 d . . .
H43 H 0.7470 0.6419 -0.2524 0.067 Uiso 1 1 calc R . .
C44 C 0.6034(6) 0.6569(4) -0.1988(3) 0.0433(16) Uani 1 1 d . . .
C45 C 0.5879(6) 0.7338(4) -0.2099(3) 0.0448(16) Uani 1 1 d . . .
H45 H 0.6376 0.7588 -0.2366 0.054 Uiso 1 1 calc R . .
C46 C 0.5016(5) 0.7715(4) -0.1825(3) 0.0366(14) Uani 1 1 d . . .
C47 C 0.5642(6) 0.8900(4) -0.2236(3) 0.0428(16) Uani 1 1 d . . .
H47A H 0.5600 0.8655 -0.2661 0.051 Uiso 1 1 calc R . .
H47B H 0.6438 0.8903 -0.2072 0.051 Uiso 1 1 calc R . .
C48 C 0.5383(6) 0.9738(4) -0.2193(3) 0.0417(16) Uani 1 1 d . . .
C49 C 0.1352(6) 0.7831(4) 0.1729(3) 0.0390(15) Uani 1 1 d . . .
C50 C 0.1175(6) 0.7164(4) 0.2106(3) 0.0445(16) Uani 1 1 d . . .
H50A H 0.0504 0.7215 0.2367 0.053 Uiso 1 1 calc R . .
H50B H 0.1014 0.6659 0.1839 0.053 Uiso 1 1 calc R . .
C51 C 0.2208(6) 0.6686(4) 0.2882(3) 0.0369(14) Uani 1 1 d . . .
C52 C 0.1356(6) 0.6055(4) 0.2928(3) 0.0397(15) Uani 1 1 d . . .
H52 H 0.0690 0.5952 0.2665 0.048 Uiso 1 1 calc R . .
C53 C 0.1476(6) 0.5556(4) 0.3376(3) 0.0413(15) Uani 1 1 d . . .
C54 C 0.0596(7) 0.4913(4) 0.3453(4) 0.0518(18) Uani 1 1 d . . .
H54 H -0.0080 0.4802 0.3196 0.062 Uiso 1 1 calc R . .
C55 C 0.0714(8) 0.4449(5) 0.3896(4) 0.065(2) Uani 1 1 d . . .
H55 H 0.0119 0.4033 0.3944 0.078 Uiso 1 1 calc R . .
C56 C 0.1746(9) 0.4607(5) 0.4279(4) 0.069(2) Uani 1 1 d . . .
H56 H 0.1825 0.4298 0.4584 0.083 Uiso 1 1 calc R . .
C57 C 0.2640(8) 0.5214(5) 0.4207(4) 0.061(2) Uani 1 1 d . . .
H57 H 0.3328 0.5301 0.4455 0.073 Uiso 1 1 calc R . .
C58 C 0.2514(6) 0.5701(4) 0.3760(3) 0.0449(16) Uani 1 1 d . . .
C59 C 0.3398(6) 0.6372(4) 0.3700(3) 0.0437(16) Uani 1 1 d . . .
H59 H 0.4084 0.6478 0.3949 0.052 Uiso 1 1 calc R . .
C60 C 0.3228(6) 0.6853(4) 0.3279(3) 0.0356(14) Uani 1 1 d . . .
C61 C 0.4920(5) 0.7803(4) 0.3631(3) 0.0392(15) Uani 1 1 d . . .
H61A H 0.5554 0.7488 0.3549 0.047 Uiso 1 1 calc R . .
H61B H 0.4655 0.7755 0.4041 0.047 Uiso 1 1 calc R . .
C62 C 0.5377(5) 0.8655(4) 0.3591(3) 0.0359(14) Uani 1 1 d . . .
C63 C -0.2843(9) 0.7354(8) -0.0262(5) 0.092(3) Uani 1 1 d . . .
H63 H -0.3531 0.7364 -0.0489 0.110 Uiso 1 1 calc R . .
C64 C -0.2445(11) 0.6712(8) -0.0109(6) 0.108(4) Uani 1 1 d . . .
H64 H -0.2800 0.6187 -0.0206 0.129 Uiso 1 1 calc R . .
C65 C -0.1409(11) 0.6995(7) 0.0217(6) 0.098(4) Uani 1 1 d . . .
H65 H -0.0930 0.6676 0.0377 0.117 Uiso 1 1 calc R . .
C66 C 0.6493(8) 0.8084(6) 0.1573(4) 0.070(3) Uani 1 1 d . . .
H66 H 0.7220 0.8255 0.1413 0.084 Uiso 1 1 calc R . .
C67 C 0.5977(10) 0.7349(7) 0.1543(5) 0.087(3) Uani 1 1 d . . .
H67 H 0.6264 0.6897 0.1361 0.105 Uiso 1 1 calc R . .
C68 C 0.4909(9) 0.7382(6) 0.1838(5) 0.076(3) Uani 1 1 d . . .
H68 H 0.4360 0.6942 0.1887 0.091 Uiso 1 1 calc R . .
C69 C 0.4429(14) 0.9156(18) 0.0573(9) 0.267(17) Uani 1 1 d . . .
H69A H 0.4275 0.8595 0.0580 0.401 Uiso 1 1 calc R . .
H69B H 0.3776 0.9315 0.0368 0.401 Uiso 1 1 calc R . .
H69C H 0.4523 0.9431 0.0984 0.401 Uiso 1 1 calc R . .
C70 C 0.5507(15) 0.8997(15) -0.0384(7) 0.217(12) Uani 1 1 d . . .
H70A H 0.5945 0.8559 -0.0425 0.325 Uiso 1 1 calc R . .
H70B H 0.5847 0.9378 -0.0633 0.325 Uiso 1 1 calc R . .
H70C H 0.4695 0.8811 -0.0514 0.325 Uiso 1 1 calc R . .
C71 C 0.6597(12) 0.9579(10) 0.0580(6) 0.123(5) Uani 1 1 d . . .
H71 H 0.6557 0.9825 0.0981 0.147 Uiso 1 1 calc R . .
C72 C 0.1036(9) 0.1203(7) 0.5276(5) 0.089(3) Uani 1 1 d . . .
H72A H 0.1657 0.1027 0.5495 0.134 Uiso 1 1 calc R . .
H72B H 0.0323 0.1154 0.5503 0.134 Uiso 1 1 calc R . .
H72C H 0.1269 0.1747 0.5226 0.134 Uiso 1 1 calc R . .
C73 C -0.0316(8) 0.0699(7) 0.4374(5) 0.084(3) Uani 1 1 d . . .
H73A H -0.0396 0.1219 0.4289 0.126 Uiso 1 1 calc R . .
H73B H -0.0943 0.0524 0.4630 0.126 Uiso 1 1 calc R . .
H73C H -0.0363 0.0339 0.3996 0.126 Uiso 1 1 calc R . .
C74 C 0.1693(7) 0.0382(5) 0.4408(4) 0.059(2) Uani 1 1 d . . .
H70 H 0.1509 0.0050 0.4038 0.071 Uiso 1 1 calc R . .
H7B H 0.402(7) 0.052(5) 0.400(4) 0.04(3) Uiso 1 1 d . . .
N1 N 0.4772(5) 0.2204(4) 0.4583(3) 0.0449(14) Uani 1 1 d . . .
N2 N 0.3863(6) 0.2117(4) 0.4958(3) 0.0565(17) Uani 1 1 d . . .
H2 H 0.3545 0.1670 0.5054 0.068 Uiso 1 1 calc R . .
N3 N 1.0497(5) 0.1622(4) 0.3017(3) 0.0450(14) Uani 1 1 d . . .
N4 N 1.1389(5) 0.1215(4) 0.3099(3) 0.0461(14) Uani 1 1 d . . .
H4A H 1.1382 0.0722 0.2961 0.055 Uiso 1 1 calc R . .
N5 N 0.4783(5) 0.8114(4) 0.2038(3) 0.0459(14) Uani 1 1 d . . .
N6 N 0.5784(6) 0.8541(4) 0.1874(3) 0.0586(17) Uani 1 1 d . . .
H6A H 0.5944 0.9049 0.1954 0.070 Uiso 1 1 calc R . .
N7 N -0.1167(6) 0.7775(4) 0.0280(3) 0.0490(15) Uani 1 1 d . . .
N8 N -0.2059(7) 0.7970(5) -0.0022(4) 0.078(2) Uani 1 1 d . . .
H8A H -0.2124 0.8450 -0.0060 0.093 Uiso 1 1 calc R . .
N9 N 0.5559(10) 0.9355(14) 0.0233(7) 0.228(11) Uani 1 1 d . . .
N10 N 0.0826(6) 0.0724(5) 0.4685(3) 0.0644(19) Uani 1 1 d . . .
O1 O 0.7343(4) 0.2088(3) 0.4847(2) 0.0439(11) Uani 1 1 d . . .
O2 O 0.7455(4) 0.1470(3) 0.5666(2) 0.0516(13) Uani 1 1 d . . .
O3 O 0.9482(4) 0.2345(3) 0.6061(2) 0.0408(11) Uani 1 1 d . . .
O4 O 1.0626(4) 0.1746(3) 0.6829(2) 0.0411(11) Uani 1 1 d . . .
O5 O 1.1266(4) 0.0022(3) 0.7347(2) 0.0440(11) Uani 1 1 d . . .
O6 O 0.9524(4) 0.0372(3) 0.7117(3) 0.0514(13) Uani 1 1 d . . .
O7 O 0.6365(4) 0.1971(3) 0.3599(2) 0.0428(11) Uani 1 1 d . . .
O8 O 0.7832(4) 0.1416(3) 0.3145(2) 0.0458(12) Uani 1 1 d . . .
O9 O 0.8467(4) 0.2611(3) 0.2565(2) 0.0489(12) Uani 1 1 d . . .
O10 O 1.0042(4) 0.2277(3) 0.1849(2) 0.0446(11) Uani 1 1 d . . .
O11 O 1.0233(4) 0.0760(3) 0.1760(2) 0.0405(10) Uani 1 1 d . . .
O12 O 1.1708(5) 0.0868(3) 0.1121(3) 0.0601(15) Uani 1 1 d . . .
O13 O 0.5481(4) 0.0783(3) 0.5070(2) 0.0493(12) Uani 1 1 d . . .
O14 O 0.4476(5) 0.0576(3) 0.3800(2) 0.0424(12) Uani 1 1 d . . .
H7A H 0.4726 0.0210 0.3587 0.064 Uiso 1 1 calc R . .
O15 O 0.7027(4) 0.0503(3) 0.3998(2) 0.0440(11) Uani 1 1 d . . .
O16 O 0.7756(5) 0.0952(4) 0.1814(3) 0.0508(15) Uani 1 1 d . . .
O17 O 0.1460(5) 0.7862(3) 0.0058(2) 0.0506(12) Uani 1 1 d . . .
O18 O 0.1789(5) 0.8591(3) -0.0692(2) 0.0562(14) Uani 1 1 d . . .
O19 O 0.3399(4) 0.7762(3) -0.1171(2) 0.0462(12) Uani 1 1 d . . .
O20 O 0.4795(4) 0.8455(3) -0.1896(2) 0.0457(12) Uani 1 1 d . . .
O21 O 0.4373(4) 0.9885(3) -0.2062(3) 0.0606(15) Uani 1 1 d . . .
O22 O 0.6236(4) 1.0224(3) -0.2338(2) 0.0471(12) Uani 1 1 d . . .
O23 O 0.0553(4) 0.7796(3) 0.1320(2) 0.0464(12) Uani 1 1 d . . .
O24 O 0.2241(4) 0.8366(3) 0.1833(2) 0.0469(12) Uani 1 1 d . . .
O25 O 0.2216(4) 0.7197(3) 0.2467(2) 0.0459(12) Uani 1 1 d . . .
O26 O 0.3959(4) 0.7515(3) 0.3200(2) 0.0439(11) Uani 1 1 d . . .
O27 O 0.4839(4) 0.9042(3) 0.3271(2) 0.0406(10) Uani 1 1 d . . .
O28 O 0.6285(4) 0.8941(3) 0.3926(3) 0.0569(14) Uani 1 1 d . . .
O29 O 0.1885(4) 0.9331(3) 0.1016(2) 0.0509(12) Uani 1 1 d . . .
O30 O 0.0212(6) 0.9232(3) -0.0043(3) 0.0682(17) Uani 1 1 d . . .
O31 O -0.0723(5) 0.9236(4) 0.1207(3) 0.0531(14) Uani 1 1 d . . .
O32 O 0.2272(4) 0.8851(3) 0.3170(2) 0.0465(12) Uani 1 1 d . . .
O33 O 0.7491(7) 0.9480(5) 0.0403(4) 0.107(3) Uani 1 1 d . . .
O34 O 0.2718(4) 0.0480(3) 0.4613(2) 0.0583(14) Uani 1 1 d . . .
O35 O 0.8056(8) 0.3563(5) 0.4448(4) 0.118(3) Uani 1 1 d . . .
H31A H -0.133(11) 0.945(7) 0.094(5) 0.12(4) Uiso 1 1 d . . .
H31B H -0.042(8) 0.970(6) 0.126(4) 0.07(3) Uiso 1 1 d . . .
H16O H 0.728(7) 0.082(5) 0.190(4) 0.03(3) Uiso 1 1 d . . .
H17O H 0.781(6) 0.124(5) 0.149(4) 0.05(2) Uiso 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
Zn1 O7 2.039(4) . ?
Zn1 O15 2.092(5) . ?
Zn1 O13 2.114(5) . ?
Zn1 O14 2.123(5) . ?
Zn1 O1 2.163(4) . ?
Zn1 N1 2.163(6) . ?
Zn2 O16 1.994(6) . ?
Zn2 O5 2.030(5) 2_756 ?
Zn2 N3 2.060(6) . ?
Zn2 O11 2.130(4) . ?
Zn2 O8 2.144(4) . ?
Zn3 O22 2.023(5) 2_675 ?
Zn3 O32 2.027(5) . ?
Zn3 N5 2.081(6) . ?
Zn3 O27 2.106(4) . ?
Zn3 O24 2.121(4) . ?
Zn4 O23 2.077(5) . ?
Zn4 O29 2.080(5) . ?
Zn4 N7 2.138(6) . ?
Zn4 O17 2.139(5) . ?
Zn4 O30 2.142(5) . ?
Zn4 O31 2.158(5) . ?
C1 O2 1.244(8) . ?
C1 O1 1.259(7) . ?
C1 C2 1.518(9) . ?
C2 O3 1.436(7) . ?
C3 C4 1.354(9) . ?
C3 O3 1.365(7) . ?
C3 C12 1.438(8) . ?
C4 C5 1.438(9) . ?
C5 C10 1.399(10) . ?
C5 C6 1.419(10) . ?
C6 C7 1.364(11) . ?
C7 C8 1.427(12) . ?
C8 C9 1.362(11) . ?
C9 C10 1.416(9) . ?
C10 C11 1.429(10) . ?
C11 C12 1.357(9) . ?
C12 O4 1.372(7) . ?
C13 O4 1.431(8) . ?
C13 C14 1.513(9) . ?
C14 O6 1.246(8) . ?
C14 O5 1.261(8) . ?
C15 O8 1.236(8) . ?
C15 O7 1.266(7) . ?
C15 C16 1.505(9) . ?
C16 O9 1.416(7) . ?
C17 O9 1.359(8) . ?
C17 C18 1.359(9) . ?
C17 C26 1.423(9) . ?
C18 C19 1.420(9) . ?
C19 C24 1.401(10) . ?
C19 C20 1.413(10) . ?
C20 C21 1.364(12) . ?
C21 C22 1.393(13) . ?
C22 C23 1.341(12) . ?
C23 C24 1.417(10) . ?
C24 C25 1.408(10) . ?
C25 C26 1.373(9) . ?
C26 O10 1.354(8) . ?
C27 O10 1.425(8) . ?
C27 C28 1.514(9) . ?
C28 O12 1.246(8) . ?
C28 O11 1.250(8) . ?
C29 N2 1.317(10) . ?
C29 C30 1.321(14) . ?
C30 C31 1.405(12) . ?
C31 N1 1.314(10) . ?
C32 N4 1.331(9) . ?
C32 C33 1.346(12) . ?
C33 C34 1.377(11) . ?
C34 N3 1.318(10) . ?
C35 O18 1.244(8) . ?
C35 O17 1.251(8) . ?
C35 C36 1.510(9) . ?
C36 O19 1.425(8) . ?
C37 O19 1.369(8) . ?
C37 C38 1.381(9) . ?
C37 C46 1.426(9) . ?
C38 C39 1.412(9) . ?
C39 C44 1.406(10) . ?
C39 C40 1.424(10) . ?
C40 C41 1.363(12) . ?
C41 C42 1.416(13) . ?
C42 C43 1.369(12) . ?
C43 C44 1.427(10) . ?
C44 C45 1.420(10) . ?
C45 C46 1.359(9) . ?
C46 O20 1.368(8) . ?
C47 O20 1.434(7) . ?
C47 C48 1.509(9) . ?
C48 O21 1.244(8) . ?
C48 O22 1.263(8) . ?
C49 O24 1.261(8) . ?
C49 O23 1.262(8) . ?
C49 C50 1.510(9) . ?
C50 O25 1.410(7) . ?
C51 O25 1.362(8) . ?
C51 C52 1.364(9) . ?
C51 C60 1.414(9) . ?
C52 C53 1.421(9) . ?
C53 C54 1.413(10) . ?
C53 C58 1.416(10) . ?
C54 C55 1.371(11) . ?
C55 C56 1.408(13) . ?
C56 C57 1.378(12) . ?
C57 C58 1.407(10) . ?
C58 C59 1.441(10) . ?
C59 C60 1.365(9) . ?
C60 O26 1.346(8) . ?
C61 O26 1.424(7) . ?
C61 C62 1.502(9) . ?
C62 O27 1.253(7) . ?
C62 O28 1.259(7) . ?
C63 N8 1.323(13) . ?
C63 C64 1.341(17) . ?
C64 C65 1.362(15) . ?
C65 N7 1.320(12) . ?
C66 C67 1.310(14) . ?
C66 N6 1.329(10) . ?
C67 C68 1.393(13) . ?
C68 N5 1.307(10) . ?
C69 N9 1.52(2) . ?
C70 N9 1.407(18) . ?
C71 O33 1.124(14) . ?
C71 N9 1.374(17) . ?
C72 N10 1.438(11) . ?
C73 N10 1.456(10) . ?
C74 O34 1.226(9) . ?
C74 N10 1.334(10) . ?
N1 N2 1.339(8) . ?
N3 N4 1.343(8) . ?
N5 N6 1.347(8) . ?
N7 N8 1.319(9) . ?
O5 Zn2 2.030(5) 2_756 ?
O22 Zn3 2.023(5) 2_675 ?

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
O7 Zn1 O15 92.96(18) . . ?
O7 Zn1 O13 174.4(2) . . ?
O15 Zn1 O13 90.86(19) . . ?
O7 Zn1 O14 95.1(2) . . ?
O15 Zn1 O14 89.14(19) . . ?
O13 Zn1 O14 89.0(2) . . ?
O7 Zn1 O1 88.32(19) . . ?
O15 Zn1 O1 91.72(18) . . ?
O13 Zn1 O1 87.54(18) . . ?
O14 Zn1 O1 176.4(2) . . ?
O7 Zn1 N1 86.2(2) . . ?
O15 Zn1 N1 179.1(2) . . ?
O13 Zn1 N1 90.0(2) . . ?
O14 Zn1 N1 90.6(2) . . ?
O1 Zn1 N1 88.6(2) . . ?
O16 Zn2 O5 95.8(2) . 2_756 ?
O16 Zn2 N3 160.5(3) . . ?
O5 Zn2 N3 103.6(2) 2_756 . ?
O16 Zn2 O11 89.0(2) . . ?
O5 Zn2 O11 91.11(18) 2_756 . ?
N3 Zn2 O11 89.2(2) . . ?
O16 Zn2 O8 90.0(2) . . ?
O5 Zn2 O8 87.85(18) 2_756 . ?
N3 Zn2 O8 92.1(2) . . ?
O11 Zn2 O8 178.50(19) . . ?
O22 Zn3 O32 95.3(2) 2_675 . ?
O22 Zn3 N5 104.0(2) 2_675 . ?
O32 Zn3 N5 160.6(2) . . ?
O22 Zn3 O27 89.86(18) 2_675 . ?
O32 Zn3 O27 88.98(18) . . ?
N5 Zn3 O27 89.4(2) . . ?
O22 Zn3 O24 86.60(19) 2_675 . ?
O32 Zn3 O24 90.53(19) . . ?
N5 Zn3 O24 92.3(2) . . ?
O27 Zn3 O24 176.37(18) . . ?
O23 Zn4 O29 93.23(19) . . ?
O23 Zn4 N7 90.4(2) . . ?
O29 Zn4 N7 175.8(2) . . ?
O23 Zn4 O17 90.7(2) . . ?
O29 Zn4 O17 91.9(2) . . ?
N7 Zn4 O17 90.1(2) . . ?
O23 Zn4 O30 177.1(2) . . ?
O29 Zn4 O30 89.3(2) . . ?
N7 Zn4 O30 87.1(2) . . ?
O17 Zn4 O30 87.8(2) . . ?
O23 Zn4 O31 94.0(2) . . ?
O29 Zn4 O31 89.7(2) . . ?
N7 Zn4 O31 88.0(2) . . ?
O17 Zn4 O31 175.0(2) . . ?
O30 Zn4 O31 87.5(2) . . ?
O2 C1 O1 127.0(6) . . ?
O2 C1 C2 119.5(6) . . ?
O1 C1 C2 113.5(6) . . ?
O3 C2 C1 109.2(5) . . ?
C4 C3 O3 125.8(6) . . ?
C4 C3 C12 120.1(6) . . ?
O3 C3 C12 114.1(5) . . ?
C3 C4 C5 120.8(6) . . ?
C10 C5 C6 119.9(6) . . ?
C10 C5 C4 119.1(6) . . ?
C6 C5 C4 121.0(6) . . ?
C7 C6 C5 119.7(7) . . ?
C6 C7 C8 120.9(8) . . ?
C9 C8 C7 119.2(7) . . ?
C8 C9 C10 121.2(7) . . ?
C5 C10 C9 119.0(6) . . ?
C5 C10 C11 118.9(6) . . ?
C9 C10 C11 122.1(6) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C12 O4 126.5(6) . . ?
C11 C12 C3 119.7(6) . . ?
O4 C12 C3 113.8(5) . . ?
O4 C13 C14 109.6(5) . . ?
O6 C14 O5 125.7(6) . . ?
O6 C14 C13 120.5(6) . . ?
O5 C14 C13 113.7(6) . . ?
O8 C15 O7 125.8(6) . . ?
O8 C15 C16 121.1(5) . . ?
O7 C15 C16 113.1(6) . . ?
O9 C16 C15 108.2(5) . . ?
O9 C17 C18 126.5(6) . . ?
O9 C17 C26 112.5(6) . . ?
C18 C17 C26 121.0(6) . . ?
C17 C18 C19 120.0(6) . . ?
C24 C19 C20 118.8(7) . . ?
C24 C19 C18 119.1(6) . . ?
C20 C19 C18 122.0(7) . . ?
C21 C20 C19 120.8(8) . . ?
C20 C21 C22 119.4(8) . . ?
C23 C22 C21 121.8(8) . . ?
C22 C23 C24 120.2(8) . . ?
C19 C24 C25 120.0(6) . . ?
C19 C24 C23 118.9(7) . . ?
C25 C24 C23 121.0(7) . . ?
C26 C25 C24 120.4(6) . . ?
O10 C26 C25 127.1(6) . . ?
O10 C26 C17 113.6(6) . . ?
C25 C26 C17 119.3(6) . . ?
O10 C27 C28 109.5(5) . . ?
O12 C28 O11 125.0(6) . . ?
O12 C28 C27 114.5(6) . . ?
O11 C28 C27 120.4(6) . . ?
N2 C29 C30 108.5(8) . . ?
C29 C30 C31 105.0(8) . . ?
N1 C31 C30 110.0(8) . . ?
N4 C32 C33 108.4(7) . . ?
C32 C33 C34 104.2(7) . . ?
N3 C34 C33 111.9(8) . . ?
O18 C35 O17 126.3(6) . . ?
O18 C35 C36 119.2(6) . . ?
O17 C35 C36 114.5(6) . . ?
O19 C36 C35 110.1(5) . . ?
O19 C37 C38 124.6(6) . . ?
O19 C37 C46 115.3(6) . . ?
C38 C37 C46 120.1(6) . . ?
C37 C38 C39 120.1(6) . . ?
C44 C39 C38 120.0(6) . . ?
C44 C39 C40 119.1(7) . . ?
C38 C39 C40 120.9(7) . . ?
C41 C40 C39 120.9(8) . . ?
C40 C41 C42 119.5(8) . . ?
C43 C42 C41 121.5(8) . . ?
C42 C43 C44 119.4(8) . . ?
C39 C44 C45 118.7(6) . . ?
C39 C44 C43 119.5(7) . . ?
C45 C44 C43 121.7(7) . . ?
C46 C45 C44 121.3(6) . . ?
C45 C46 O20 126.1(6) . . ?
C45 C46 C37 119.8(6) . . ?
O20 C46 C37 114.0(5) . . ?
O20 C47 C48 109.7(5) . . ?
O21 C48 O22 126.0(7) . . ?
O21 C48 C47 119.7(6) . . ?
O22 C48 C47 114.1(6) . . ?
O24 C49 O23 125.1(6) . . ?
O24 C49 C50 120.3(6) . . ?
O23 C49 C50 114.6(6) . . ?
O25 C50 C49 108.6(5) . . ?
O25 C51 C52 126.5(6) . . ?
O25 C51 C60 112.8(6) . . ?
C52 C51 C60 120.6(6) . . ?
C51 C52 C53 120.6(6) . . ?
C54 C53 C58 118.3(7) . . ?
C54 C53 C52 122.4(7) . . ?
C58 C53 C52 119.3(6) . . ?
C55 C54 C53 121.6(7) . . ?
C54 C55 C56 119.3(8) . . ?
C57 C56 C55 120.9(8) . . ?
C56 C57 C58 120.1(8) . . ?
C57 C58 C53 119.8(7) . . ?
C57 C58 C59 121.5(7) . . ?
C53 C58 C59 118.7(6) . . ?
C60 C59 C58 120.1(6) . . ?
O26 C60 C59 125.5(6) . . ?
O26 C60 C51 113.8(5) . . ?
C59 C60 C51 120.6(6) . . ?
O26 C61 C62 110.2(5) . . ?
O27 C62 O28 124.4(6) . . ?
O27 C62 C61 121.1(5) . . ?
O28 C62 C61 114.4(6) . . ?
N8 C63 C64 106.1(10) . . ?
C63 C64 C65 105.3(11) . . ?
N7 C65 C64 111.9(11) . . ?
C67 C66 N6 107.3(8) . . ?
C66 C67 C68 106.0(9) . . ?
N5 C68 C67 110.8(9) . . ?
O33 C71 N9 123.2(14) . . ?
O34 C74 N10 123.9(8) . . ?
C31 N1 N2 105.0(6) . . ?
C31 N1 Zn1 127.0(5) . . ?
N2 N1 Zn1 126.3(5) . . ?
C29 N2 N1 111.5(8) . . ?
C34 N3 N4 104.7(6) . . ?
C34 N3 Zn2 134.6(5) . . ?
N4 N3 Zn2 120.0(5) . . ?
C32 N4 N3 110.8(6) . . ?
C68 N5 N6 103.9(7) . . ?
C68 N5 Zn3 135.3(6) . . ?
N6 N5 Zn3 120.5(5) . . ?
C66 N6 N5 112.0(7) . . ?
N8 N7 C65 103.2(7) . . ?
N8 N7 Zn4 127.8(6) . . ?
C65 N7 Zn4 128.5(6) . . ?
N7 N8 C63 113.5(9) . . ?
C71 N9 C70 123.7(14) . . ?
C71 N9 C69 117.0(14) . . ?
C70 N9 C69 114.3(14) . . ?
C74 N10 C72 120.7(7) . . ?
C74 N10 C73 121.5(8) . . ?
C72 N10 C73 117.5(8) . . ?
C1 O1 Zn1 128.8(4) . . ?
C3 O3 C2 116.0(5) . . ?
C12 O4 C13 116.7(5) . . ?
C14 O5 Zn2 134.6(4) . 2_756 ?
C15 O7 Zn1 130.1(4) . . ?
C15 O8 Zn2 134.1(4) . . ?
C17 O9 C16 118.2(5) . . ?
C26 O10 C27 117.3(5) . . ?
C28 O11 Zn2 132.8(4) . . ?
C35 O17 Zn4 129.5(5) . . ?
C37 O19 C36 116.4(5) . . ?
C46 O20 C47 116.0(5) . . ?
C48 O22 Zn3 136.4(5) . 2_675 ?
C49 O23 Zn4 130.1(4) . . ?
C49 O24 Zn3 132.8(4) . . ?
C51 O25 C50 118.1(5) . . ?
C60 O26 C61 118.5(5) . . ?
C62 O27 Zn3 131.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.213
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.174
# the end

data_znphen
_database_code_depnum_ccdc_archive 'CCDC 647907'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 N4 O9 Zn'
_chemical_formula_weight         754.05

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.4686(7)
_cell_length_b                   18.0561(11)
_cell_length_c                   17.4989(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.013(3)
_cell_angle_gamma                90.00
_cell_volume                     3530.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4606
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32573
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6187
_reflns_number_gt                3879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
One of the phenanthroline molecule is disordered. It was approximated by
two orientations, (i) N(1),N(2) and C(15) to C(24) (ii) N(1)',N(2)'and
C(15)' to C(24)'[with their hydrogens], having occupancies
of 1/2 and atoms are refine isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6187
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.3227
_refine_ls_wR_factor_gt          0.2745
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
N1 N 1.1793(8) 0.2058(6) 0.3355(7) 0.055(3) Uiso 0.601(12) 1 d P A 1
N2 N 1.0895(9) 0.0962(6) 0.2350(5) 0.063(3) Uiso 0.601(12) 1 d P A 1
C15 C 1.2203(11) 0.2576(7) 0.3875(8) 0.069(3) Uiso 0.601(12) 1 d P A 1
H15 H 1.1891 0.2638 0.4318 0.083 Uiso 0.601(12) 1 calc PR A 1
C16 C 1.3150(11) 0.3043(8) 0.3736(9) 0.085(4) Uiso 0.601(12) 1 d P A 1
H16 H 1.3470 0.3414 0.4090 0.102 Uiso 0.601(12) 1 calc PR A 1
C17 C 1.3535(15) 0.2941(8) 0.3128(9) 0.081(4) Uiso 0.601(12) 1 d P A 1
H17 H 1.4143 0.3255 0.3053 0.097 Uiso 0.601(12) 1 calc PR A 1
C18 C 1.3150(12) 0.2411(8) 0.2561(8) 0.074(3) Uiso 0.601(12) 1 d P A 1
C19 C 1.3550(12) 0.2265(9) 0.1894(9) 0.085(4) Uiso 0.601(12) 1 d P A 1
H19 H 1.4147 0.2566 0.1781 0.102 Uiso 0.601(12) 1 calc PR A 1
C20 C 1.3065(15) 0.1626(12) 0.1319(10) 0.083(5) Uiso 0.601(12) 1 d P A 1
H20 H 1.3377 0.1505 0.0888 0.100 Uiso 0.601(12) 1 calc PR A 1
C21 C 1.2238(12) 0.1302(7) 0.1490(8) 0.074(3) Uiso 0.601(12) 1 d P A 1
C22 C 1.1736(13) 0.0689(9) 0.1036(10) 0.092(4) Uiso 0.601(12) 1 d P A 1
H22 H 1.2064 0.0576 0.0610 0.111 Uiso 0.601(12) 1 calc PR A 1
C23 C 1.0813(16) 0.0232(9) 0.1143(9) 0.098(5) Uiso 0.601(12) 1 d P A 1
H23 H 1.0494 -0.0159 0.0815 0.117 Uiso 0.601(12) 1 calc PR A 1
C24 C 1.0406(11) 0.0458(7) 0.1862(7) 0.071(3) Uiso 0.601(12) 1 d P A 1
H24 H 0.9744 0.0215 0.1965 0.085 Uiso 0.601(12) 1 calc PR A 1
C25 C 1.1772(10) 0.1397(8) 0.2196(7) 0.057(3) Uiso 0.601(12) 1 d P A 1
C26 C 1.2211(9) 0.1969(6) 0.2735(7) 0.054(3) Uiso 0.601(12) 1 d P A 1
C19' C 1.3288(16) 0.1897(12) 0.1478(12) 0.054(5) Uiso 0.399(12) 1 d P A 2
H19' H 1.3810 0.2187 0.1269 0.065 Uiso 0.399(12) 1 calc PR A 2
C20' C 1.267(3) 0.118(2) 0.105(2) 0.127(10) Uiso 0.399(12) 1 d P A 2
H20' H 1.2865 0.0977 0.0607 0.153 Uiso 0.399(12) 1 calc PR A 2
N1' N 1.1744(11) 0.1903(8) 0.3092(9) 0.076(6) Uiso 0.399(12) 1 d PG A 2
C15' C 1.2307(16) 0.2499(10) 0.3525(9) 0.094(7) Uiso 0.399(12) 1 d PG A 2
H15' H 1.2074 0.2647 0.3978 0.113 Uiso 0.399(12) 1 calc PR A 2
C16' C 1.3216(17) 0.2876(10) 0.3282(12) 0.17(2) Uiso 0.399(12) 1 d PG A 2
H16' H 1.3592 0.3275 0.3572 0.209 Uiso 0.399(12) 1 calc PR A 2
C17' C 1.3563(14) 0.2656(11) 0.2605(13) 0.112(9) Uiso 0.399(12) 1 d PG A 2
H17' H 1.4172 0.2908 0.2442 0.134 Uiso 0.399(12) 1 calc PR A 2
C18' C 1.3001(13) 0.2059(10) 0.2171(9) 0.101(7) Uiso 0.399(12) 1 d PG A 2
C26' C 1.2091(12) 0.1683(8) 0.2415(9) 0.062(5) Uiso 0.399(12) 1 d PG A 2
N2' N 1.0618(4) 0.0778(4) 0.23289(16) 0.061(5) Uiso 0.399(12) 1 d PG A 2
C24' C 1.0034(6) 0.0172(4) 0.1924(4) 0.074(5) Uiso 0.399(12) 1 d PG A 2
H24' H 0.9430 -0.0066 0.2105 0.088 Uiso 0.399(12) 1 calc PR A 2
C23' C 1.0355(8) -0.0077(7) 0.1248(4) 0.120(9) Uiso 0.399(12) 1 d PG A 2
H23' H 0.9964 -0.0482 0.0977 0.144 Uiso 0.399(12) 1 calc PR A 2
C22' C 1.1258(8) 0.0279(9) 0.0977(3) 0.114(10) Uiso 0.399(12) 1 d PG A 2
H22' H 1.1473 0.0112 0.0525 0.137 Uiso 0.399(12) 1 calc PR A 2
C21' C 1.1842(6) 0.0884(8) 0.1383(2) 0.103(8) Uiso 0.399(12) 1 d PG A 2
C25' C 1.1521(4) 0.1134(6) 0.20584(16) 0.064(5) Uiso 0.399(12) 1 d PG A 2
Zn1 Zn 1.03025(6) 0.13414(4) 0.33441(4) 0.0586(4) Uani 1 1 d G . .
C1 C 0.82447(13) 0.1643(2) 0.25590(16) 0.0612(16) Uani 1 1 d G . .
C2 C 0.69927(19) 0.1793(3) 0.2046(3) 0.072(2) Uani 1 1 d G A .
H2A H 0.6719 0.2274 0.2177 0.087 Uiso 1 1 calc R . .
H2B H 0.7040 0.1805 0.1499 0.087 Uiso 1 1 calc R . .
C3 C 0.5778(5) 0.1255(4) 0.2836(4) 0.0606(16) Uani 1 1 d . A .
C4 C 0.6027(5) 0.1760(4) 0.3391(4) 0.0625(16) Uani 1 1 d . . .
H4 H 0.6508 0.2160 0.3329 0.075 Uiso 1 1 calc R . .
C5 C 0.5569(5) 0.1706(4) 0.4093(4) 0.0593(16) Uani 1 1 d . . .
C6 C 0.5774(7) 0.2252(4) 0.4686(4) 0.0734(19) Uani 1 1 d . . .
H6 H 0.6234 0.2665 0.4634 0.088 Uiso 1 1 calc R . .
C7 C 0.5312(7) 0.2185(5) 0.5328(5) 0.088(2) Uani 1 1 d . . .
H7 H 0.5438 0.2552 0.5711 0.106 Uiso 1 1 calc R . .
C8 C 0.4622(8) 0.1537(5) 0.5410(5) 0.090(3) Uani 1 1 d . . .
H8 H 0.4332 0.1479 0.5862 0.108 Uiso 1 1 calc R . .
C9 C 0.4391(7) 0.1026(4) 0.4868(4) 0.0727(19) Uani 1 1 d . . .
H9 H 0.3915 0.0624 0.4934 0.087 Uiso 1 1 calc R . .
C10 C 0.4855(5) 0.1071(4) 0.4177(4) 0.0618(16) Uani 1 1 d . . .
C11 C 0.4608(6) 0.0551(4) 0.3568(4) 0.0663(17) Uani 1 1 d . . .
H11 H 0.4127 0.0147 0.3617 0.080 Uiso 1 1 calc R . .
C12 C 0.5040(6) 0.0610(4) 0.2908(4) 0.0665(17) Uani 1 1 d . . .
C13 C 0.4017(6) -0.0438(4) 0.2325(4) 0.0732(19) Uani 1 1 d . . .
H13A H 0.3274 -0.0240 0.2418 0.088 Uiso 1 1 calc R . .
H13B H 0.4356 -0.0772 0.2752 0.088 Uiso 1 1 calc R . .
C14 C 0.3777(8) -0.0857(5) 0.1537(5) 0.088(2) Uani 1 1 d . . .
C27 C 0.9432(8) 0.2454(5) 0.4498(5) 0.090(2) Uani 1 1 d . . .
H27 H 0.9048 0.2712 0.4053 0.108 Uiso 1 1 calc R A .
C28 C 0.9355(9) 0.2737(6) 0.5225(6) 0.102(3) Uani 1 1 d . A .
H28 H 0.8943 0.3173 0.5267 0.122 Uiso 1 1 calc R . .
C29 C 0.9907(8) 0.2348(5) 0.5871(5) 0.086(2) Uani 1 1 d . . .
H29 H 0.9875 0.2523 0.6366 0.103 Uiso 1 1 calc R A .
C30 C 1.0523(6) 0.1693(4) 0.5806(4) 0.0693(19) Uani 1 1 d . A .
C31 C 1.1107(8) 0.1231(5) 0.6456(4) 0.084(2) Uani 1 1 d . . .
H31 H 1.1109 0.1377 0.6966 0.101 Uiso 1 1 calc R A .
C32 C 1.1637(7) 0.0607(5) 0.6340(4) 0.082(2) Uani 1 1 d . A .
H32 H 1.2028 0.0337 0.6775 0.099 Uiso 1 1 calc R . .
C33 C 1.1641(6) 0.0326(4) 0.5583(4) 0.0669(18) Uani 1 1 d . . .
C34 C 1.2138(6) -0.0348(4) 0.5434(5) 0.0684(18) Uani 1 1 d . A .
H34 H 1.2523 -0.0645 0.5848 0.082 Uiso 1 1 calc R . .
C35 C 1.2061(6) -0.0565(4) 0.4693(5) 0.074(2) Uani 1 1 d . . .
H35 H 1.2366 -0.1024 0.4594 0.089 Uiso 1 1 calc R A .
C36 C 1.1523(5) -0.0108(4) 0.4068(4) 0.0644(17) Uani 1 1 d . A .
H36 H 1.1495 -0.0265 0.3558 0.077 Uiso 1 1 calc R . .
C37 C 1.1091(5) 0.0765(3) 0.4934(4) 0.0544(15) Uani 1 1 d . A .
C38 C 1.0547(6) 0.1452(4) 0.5046(4) 0.0594(16) Uani 1 1 d . . .
N3 N 1.0019(5) 0.1836(3) 0.4398(3) 0.0651(14) Uani 1 1 d . A .
N4 N 1.1055(4) 0.0541(3) 0.4179(3) 0.0551(12) Uani 1 1 d . A .
O1 O 0.9012(4) 0.2145(3) 0.2557(3) 0.0693(12) Uani 1 1 d . A .
O2 O 0.8478(4) 0.1046(3) 0.2905(3) 0.0652(12) Uani 1 1 d . A .
O3 O 0.6159(4) 0.1254(3) 0.2143(3) 0.0765(14) Uani 1 1 d . . .
O4 O 0.4837(4) 0.0153(3) 0.2293(3) 0.0795(14) Uani 1 1 d . . .
O5 O 0.4342(8) -0.0709(5) 0.1053(4) 0.137(3) Uani 1 1 d . . .
O6 O 0.2986(7) -0.1358(4) 0.1502(4) 0.115(2) Uani 1 1 d . . .
O7 O 0.3075(9) 0.4842(5) 0.3489(6) 0.166(3) Uani 1 1 d . . .
O8 O 0.1508(9) 0.8697(4) 0.2571(6) 0.157(4) Uani 1 1 d . . .
O9 O 0.7602(8) 0.0858(6) 0.0402(4) 0.163(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C26 1.291(15) . ?
N1 C15 1.316(17) . ?
N1 Zn1 2.140(9) . ?
N2 C24 1.286(16) . ?
N2 C25 1.351(16) . ?
N2 Zn1 2.119(9) . ?
C15 C16 1.439(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.25(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(19) . ?
C18 C26 1.428(18) . ?
C19 C20 1.55(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.21(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.41(2) . ?
C21 C25 1.463(18) . ?
C22 C23 1.39(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.49(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.413(19) . ?
C19' C18' 1.36(2) . ?
C19' C20' 1.59(4) . ?
C19' H19' 0.9300 . ?
C20' C21' 1.33(3) . ?
C20' H20' 0.9300 . ?
N1' C15' 1.3900 . ?
N1' C26' 1.3900 . ?
N1' Zn1 2.070(11) . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9300 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9300 . ?
C17' C18' 1.3900 . ?
C17' H17' 0.9300 . ?
C18' C26' 1.3900 . ?
C26' C25' 1.271(15) . ?
N2' C24' 1.3900 . ?
N2' C25' 1.3900 . ?
N2' Zn1 2.1473 . ?
C24' C23' 1.3900 . ?
C24' H24' 0.9300 . ?
C23' C22' 1.3900 . ?
C23' H23' 0.9300 . ?
C22' C21' 1.3900 . ?
C22' H22' 0.9300 . ?
C21' C25' 1.3900 . ?
Zn1 N4 2.097(5) . ?
Zn1 O2 2.128(4) . ?
Zn1 N3 2.138(5) . ?
Zn1 O1 2.297(5) . ?
C1 O2 1.236(5) . ?
C1 O1 1.263(5) . ?
C1 C2 1.5364 . ?
C2 O3 1.401(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.315(9) . ?
C3 O3 1.378(8) . ?
C3 C12 1.461(9) . ?
C4 C5 1.443(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(10) . ?
C5 C10 1.437(9) . ?
C6 C7 1.351(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.438(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.306(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(9) . ?
C11 C12 1.359(9) . ?
C11 H11 0.9300 . ?
C12 O4 1.334(8) . ?
C13 O4 1.431(8) . ?
C13 C14 1.544(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O5 1.206(11) . ?
C14 O6 1.271(11) . ?
C27 N3 1.334(9) . ?
C27 C28 1.393(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(12) . ?
C29 H29 0.9300 . ?
C30 C38 1.405(9) . ?
C30 C31 1.449(12) . ?
C31 C32 1.317(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.418(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(10) . ?
C33 C37 1.412(9) . ?
C34 C35 1.337(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(10) . ?
C35 H35 0.9300 . ?
C36 N4 1.322(8) . ?
C36 H36 0.9300 . ?
C37 N4 1.373(8) . ?
C37 C38 1.421(9) . ?
C38 N3 1.352(9) . ?

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
C26 N1 C15 121.8(10) . . ?
C26 N1 Zn1 111.3(8) . . ?
C15 N1 Zn1 126.6(8) . . ?
C24 N2 C25 120.8(11) . . ?
C24 N2 Zn1 127.0(9) . . ?
C25 N2 Zn1 111.5(8) . . ?
N1 C15 C16 117.8(12) . . ?
N1 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 118.8(14) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 126.6(17) . . ?
C16 C17 H17 116.7 . . ?
C18 C17 H17 116.7 . . ?
C19 C18 C17 129.2(16) . . ?
C19 C18 C26 119.2(13) . . ?
C17 C18 C26 111.6(13) . . ?
C18 C19 C20 123.8(13) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 112.8(16) . . ?
C21 C20 H20 123.6 . . ?
C19 C20 H20 123.6 . . ?
C20 C21 C22 119.1(17) . . ?
C20 C21 C25 127.5(16) . . ?
C22 C21 C25 112.8(12) . . ?
C23 C22 C21 128.3(16) . . ?
C23 C22 H22 115.9 . . ?
C21 C22 H22 115.9 . . ?
C22 C23 C24 110.1(15) . . ?
C22 C23 H23 125.0 . . ?
C24 C23 H23 125.0 . . ?
N2 C24 C23 125.5(13) . . ?
N2 C24 H24 117.3 . . ?
C23 C24 H24 117.3 . . ?
N2 C25 C26 117.4(10) . . ?
N2 C25 C21 122.0(13) . . ?
C26 C25 C21 120.5(11) . . ?
N1 C26 C25 120.6(10) . . ?
N1 C26 C18 123.4(11) . . ?
C25 C26 C18 115.9(10) . . ?
C18' C19' C20' 115.2(18) . . ?
C18' C19' H19' 122.4 . . ?
C20' C19' H19' 122.4 . . ?
C21' C20' C19' 114(2) . . ?
C21' C20' H20' 122.9 . . ?
C19' C20' H20' 122.9 . . ?
C15' N1' C26' 120.0 . . ?
C15' N1' Zn1 123.9(9) . . ?
C26' N1' Zn1 116.0(9) . . ?
C16' C15' N1' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
N1' C15' H15' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C16' C17' C18' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C19' C18' C17' 118.6(15) . . ?
C19' C18' C26' 121.1(15) . . ?
C17' C18' C26' 120.0 . . ?
C25' C26' C18' 124.7(10) . . ?
C25' C26' N1' 115.3(10) . . ?
C18' C26' N1' 120.0 . . ?
C24' N2' C25' 120.0 . . ?
C24' N2' Zn1 130.0 . . ?
C25' N2' Zn1 109.9 . . ?
N2' C24' C23' 120.0 . . ?
N2' C24' H24' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C20' C21' C25' 126.5(17) . . ?
C20' C21' C22' 113.5(17) . . ?
C25' C21' C22' 120.0 . . ?
C26' C25' C21' 117.7(6) . . ?
C26' C25' N2' 122.3(6) . . ?
C21' C25' N2' 120.0 . . ?
N1' Zn1 N4 105.2(4) . . ?
N1' Zn1 N2 64.2(5) . . ?
N4 Zn1 N2 101.1(3) . . ?
N1' Zn1 O2 144.4(4) . . ?
N4 Zn1 O2 107.20(17) . . ?
N2 Zn1 O2 95.4(3) . . ?
N1' Zn1 N3 105.3(5) . . ?
N4 Zn1 N3 78.8(2) . . ?
N2 Zn1 N3 169.1(4) . . ?
O2 Zn1 N3 95.0(2) . . ?
N1' Zn1 N1 14.4(4) . . ?
N4 Zn1 N1 102.0(3) . . ?
N2 Zn1 N1 78.5(5) . . ?
O2 Zn1 N1 150.8(3) . . ?
N3 Zn1 N1 90.9(4) . . ?
N1' Zn1 N2' 76.4(5) . . ?
N4 Zn1 N2' 97.5(2) . . ?
N2 Zn1 N2' 12.2(4) . . ?
O2 Zn1 N2' 85.28(18) . . ?
N3 Zn1 N2' 176.2(2) . . ?
N1 Zn1 N2' 90.6(4) . . ?
N1' Zn1 O1 90.0(4) . . ?
N4 Zn1 O1 164.03(17) . . ?
N2 Zn1 O1 89.7(3) . . ?
O2 Zn1 O1 59.55(17) . . ?
N3 Zn1 O1 92.90(19) . . ?
N1 Zn1 O1 91.7(3) . . ?
N2' Zn1 O1 90.51(17) . . ?
O2 C1 O1 123.6(3) . . ?
O2 C1 C2 120.7(2) . . ?
O1 C1 C2 115.6(2) . . ?
O3 C2 C1 112.3(3) . . ?
O3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 O3 126.2(6) . . ?
C4 C3 C12 121.5(6) . . ?
O3 C3 C12 112.3(6) . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C10 119.0(6) . . ?
C6 C5 C4 123.2(6) . . ?
C10 C5 C4 117.8(6) . . ?
C7 C6 C5 121.2(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 121.4(7) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 123.8(6) . . ?
C11 C10 C5 118.6(6) . . ?
C9 C10 C5 117.6(6) . . ?
C12 C11 C10 123.0(6) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
O4 C12 C11 127.3(6) . . ?
O4 C12 C3 115.0(6) . . ?
C11 C12 C3 117.7(6) . . ?
O4 C13 C14 108.5(6) . . ?
O4 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O4 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O5 C14 O6 127.9(8) . . ?
O5 C14 C13 120.1(8) . . ?
O6 C14 C13 112.0(8) . . ?
N3 C27 C28 124.4(9) . . ?
N3 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C29 C28 C27 117.2(9) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C28 C29 C30 121.2(7) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C38 117.4(7) . . ?
C29 C30 C31 125.3(7) . . ?
C38 C30 C31 117.4(7) . . ?
C32 C31 C30 121.3(7) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 123.3(8) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C34 C33 C37 117.8(6) . . ?
C34 C33 C32 125.1(7) . . ?
C37 C33 C32 117.0(7) . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.4(7) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
N4 C36 C35 122.0(7) . . ?
N4 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
N4 C37 C33 121.3(6) . . ?
N4 C37 C38 118.1(5) . . ?
C33 C37 C38 120.6(6) . . ?
N3 C38 C30 122.3(7) . . ?
N3 C38 C37 117.4(6) . . ?
C30 C38 C37 120.3(7) . . ?
C27 N3 C38 117.5(6) . . ?
C27 N3 Zn1 129.9(5) . . ?
C38 N3 Zn1 112.5(4) . . ?
C36 N4 C37 118.5(6) . . ?
C36 N4 Zn1 128.7(5) . . ?
C37 N4 Zn1 112.7(4) . . ?
C1 O1 Zn1 84.3(2) . . ?
C1 O2 Zn1 92.6(3) . . ?
C3 O3 C2 117.8(5) . . ?
C12 O4 C13 115.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N1 C15 C16 -0.5(16) . . . . ?
Zn1 N1 C15 C16 -174.4(9) . . . . ?
N1 C15 C16 C17 0.5(19) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 -178.7(15) . . . . ?
C16 C17 C18 C26 1(2) . . . . ?
C17 C18 C19 C20 177.5(14) . . . . ?
C26 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C21 5(2) . . . . ?
C19 C20 C21 C22 -177.5(12) . . . . ?
C19 C20 C21 C25 -7(2) . . . . ?
C20 C21 C22 C23 178.1(16) . . . . ?
C25 C21 C22 C23 6(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C25 N2 C24 C23 7.5(18) . . . . ?
Zn1 N2 C24 C23 176.6(9) . . . . ?
C22 C23 C24 N2 -5.3(19) . . . . ?
C24 N2 C25 C26 176.0(10) . . . . ?
Zn1 N2 C25 C26 5.4(12) . . . . ?
C24 N2 C25 C21 -2.4(17) . . . . ?
Zn1 N2 C25 C21 -173.0(9) . . . . ?
C20 C21 C25 N2 -174.9(14) . . . . ?
C22 C21 C25 N2 -4.1(17) . . . . ?
C20 C21 C25 C26 7(2) . . . . ?
C22 C21 C25 C26 177.6(11) . . . . ?
C15 N1 C26 C25 178.6(10) . . . . ?
Zn1 N1 C26 C25 -6.6(12) . . . . ?
C15 N1 C26 C18 0.6(17) . . . . ?
Zn1 N1 C26 C18 175.4(10) . . . . ?
N2 C25 C26 N1 1.0(15) . . . . ?
C21 C25 C26 N1 179.4(10) . . . . ?
N2 C25 C26 C18 179.0(10) . . . . ?
C21 C25 C26 C18 -2.5(16) . . . . ?
C19 C18 C26 N1 178.8(11) . . . . ?
C17 C18 C26 N1 -0.6(17) . . . . ?
C19 C18 C26 C25 0.7(17) . . . . ?
C17 C18 C26 C25 -178.7(10) . . . . ?
C18' C19' C20' C21' 8(3) . . . . ?
C26' N1' C15' C16' 0.0 . . . . ?
Zn1 N1' C15' C16' -175.5(11) . . . . ?
N1' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C20' C19' C18' C17' 176.2(15) . . . . ?
C20' C19' C18' C26' -9(2) . . . . ?
C16' C17' C18' C19' 174.5(16) . . . . ?
C16' C17' C18' C26' 0.0 . . . . ?
C19' C18' C26' C25' 5.4(18) . . . . ?
C17' C18' C26' C25' 179.7(15) . . . . ?
C19' C18' C26' N1' -174.3(17) . . . . ?
C17' C18' C26' N1' 0.0 . . . . ?
C15' N1' C26' C25' -179.8(13) . . . . ?
Zn1 N1' C26' C25' -3.9(12) . . . . ?
C15' N1' C26' C18' 0.0 . . . . ?
Zn1 N1' C26' C18' 175.9(10) . . . . ?
C25' N2' C24' C23' 0.0 . . . . ?
Zn1 N2' C24' C23' 176.5 . . . . ?
N2' C24' C23' C22' 0.0 . . . . ?
C24' C23' C22' C21' 0.0 . . . . ?
C19' C20' C21' C25' -2(3) . . . . ?
C19' C20' C21' C22' 176.6(14) . . . . ?
C23' C22' C21' C20' -178.8(16) . . . . ?
C23' C22' C21' C25' 0.0 . . . . ?
C18' C26' C25' C21' 1.0(12) . . . . ?
N1' C26' C25' C21' -179.2(6) . . . . ?
C18' C26' C25' N2' -180.0(7) . . . . ?
N1' C26' C25' N2' -0.2(12) . . . . ?
C20' C21' C25' C26' -2.3(19) . . . . ?
C22' C21' C25' C26' 179.0(8) . . . . ?
C20' C21' C25' N2' 178.7(18) . . . . ?
C22' C21' C25' N2' 0.0 . . . . ?
C24' N2' C25' C26' -179.0(8) . . . . ?
Zn1 N2' C25' C26' 3.9(8) . . . . ?
C24' N2' C25' C21' 0.0 . . . . ?
Zn1 N2' C25' C21' -177.2 . . . . ?
C15' N1' Zn1 N4 -85.7(9) . . . . ?
C26' N1' Zn1 N4 98.6(8) . . . . ?
C15' N1' Zn1 N2 179.2(10) . . . . ?
C26' N1' Zn1 N2 3.5(7) . . . . ?
C15' N1' Zn1 O2 119.1(10) . . . . ?
C26' N1' Zn1 O2 -56.6(12) . . . . ?
C15' N1' Zn1 N3 -3.4(9) . . . . ?
C26' N1' Zn1 N3 -179.1(7) . . . . ?
C15' N1' Zn1 N1 -7(2) . . . . ?
C26' N1' Zn1 N1 177(3) . . . . ?
C15' N1' Zn1 N2' -179.9(9) . . . . ?
C26' N1' Zn1 N2' 4.4(7) . . . . ?
C15' N1' Zn1 O1 89.6(9) . . . . ?
C26' N1' Zn1 O1 -86.1(8) . . . . ?
C24 N2 Zn1 N1' -174.9(12) . . . . ?
C25 N2 Zn1 N1' -5.0(8) . . . . ?
C24 N2 Zn1 N4 83.4(10) . . . . ?
C25 N2 Zn1 N4 -106.7(7) . . . . ?
C24 N2 Zn1 O2 -25.3(10) . . . . ?
C25 N2 Zn1 O2 144.6(7) . . . . ?
C24 N2 Zn1 N3 171.5(12) . . . . ?
C25 N2 Zn1 N3 -19(2) . . . . ?
C24 N2 Zn1 N1 -176.5(11) . . . . ?
C25 N2 Zn1 N1 -6.5(7) . . . . ?
C24 N2 Zn1 N2' 9.2(10) . . . . ?
C25 N2 Zn1 N2' 179.2(19) . . . . ?
C24 N2 Zn1 O1 -84.7(10) . . . . ?
C25 N2 Zn1 O1 85.2(7) . . . . ?
C26 N1 Zn1 N1' 1(2) . . . . ?
C15 N1 Zn1 N1' 176(3) . . . . ?
C26 N1 Zn1 N4 106.0(7) . . . . ?
C15 N1 Zn1 N4 -79.5(9) . . . . ?
C26 N1 Zn1 N2 7.0(7) . . . . ?
C15 N1 Zn1 N2 -178.5(10) . . . . ?
C26 N1 Zn1 O2 -73.2(10) . . . . ?
C15 N1 Zn1 O2 101.2(11) . . . . ?
C26 N1 Zn1 N3 -175.2(7) . . . . ?
C15 N1 Zn1 N3 -0.8(9) . . . . ?
C26 N1 Zn1 N2' 8.2(7) . . . . ?
C15 N1 Zn1 N2' -177.3(9) . . . . ?
C26 N1 Zn1 O1 -82.3(7) . . . . ?
C15 N1 Zn1 O1 92.1(9) . . . . ?
C24' N2' Zn1 N1' 179.0(4) . . . . ?
C25' N2' Zn1 N1' -4.2(4) . . . . ?
C24' N2' Zn1 N4 75.11(16) . . . . ?
C25' N2' Zn1 N4 -108.12(16) . . . . ?
C24' N2' Zn1 N2 -177.2(14) . . . . ?
C25' N2' Zn1 N2 -0.4(14) . . . . ?
C24' N2' Zn1 O2 -31.66(14) . . . . ?
C25' N2' Zn1 O2 145.12(14) . . . . ?
C24' N2' Zn1 N1 177.3(3) . . . . ?
C25' N2' Zn1 N1 -5.9(3) . . . . ?
C24' N2' Zn1 O1 -91.05(14) . . . . ?
C25' N2' Zn1 O1 85.73(14) . . . . ?
O2 C1 C2 O3 10.9(4) . . . . ?
O1 C1 C2 O3 -173.4(5) . . . . ?
O3 C3 C4 C5 179.5(6) . . . . ?
C12 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 -177.3(6) . . . . ?
C3 C4 C5 C10 1.5(9) . . . . ?
C10 C5 C6 C7 0.1(11) . . . . ?
C4 C5 C6 C7 178.9(7) . . . . ?
C5 C6 C7 C8 1.3(12) . . . . ?
C6 C7 C8 C9 -2.7(14) . . . . ?
C7 C8 C9 C10 2.5(14) . . . . ?
C8 C9 C10 C11 -178.1(8) . . . . ?
C8 C9 C10 C5 -1.0(11) . . . . ?
C6 C5 C10 C11 176.9(6) . . . . ?
C4 C5 C10 C11 -2.0(9) . . . . ?
C6 C5 C10 C9 -0.3(9) . . . . ?
C4 C5 C10 C9 -179.2(6) . . . . ?
C9 C10 C11 C12 178.8(7) . . . . ?
C5 C10 C11 C12 1.8(10) . . . . ?
C10 C11 C12 O4 -178.6(7) . . . . ?
C10 C11 C12 C3 -1.0(10) . . . . ?
C4 C3 C12 O4 178.4(6) . . . . ?
O3 C3 C12 O4 -1.9(8) . . . . ?
C4 C3 C12 C11 0.5(10) . . . . ?
O3 C3 C12 C11 -179.8(6) . . . . ?
O4 C13 C14 O5 7.1(12) . . . . ?
O4 C13 C14 O6 -175.2(7) . . . . ?
N3 C27 C28 C29 -0.8(14) . . . . ?
C27 C28 C29 C30 -0.1(13) . . . . ?
C28 C29 C30 C38 -0.1(11) . . . . ?
C28 C29 C30 C31 -178.1(8) . . . . ?
C29 C30 C31 C32 177.8(7) . . . . ?
C38 C30 C31 C32 -0.2(11) . . . . ?
C30 C31 C32 C33 -2.4(12) . . . . ?
C31 C32 C33 C34 -176.7(7) . . . . ?
C31 C32 C33 C37 3.0(10) . . . . ?
C37 C33 C34 C35 -1.4(9) . . . . ?
C32 C33 C34 C35 178.2(6) . . . . ?
C33 C34 C35 C36 2.4(10) . . . . ?
C34 C35 C36 N4 -1.4(10) . . . . ?
C34 C33 C37 N4 -0.7(8) . . . . ?
C32 C33 C37 N4 179.7(5) . . . . ?
C34 C33 C37 C38 178.8(5) . . . . ?
C32 C33 C37 C38 -0.8(8) . . . . ?
C29 C30 C38 N3 1.1(10) . . . . ?
C31 C30 C38 N3 179.3(6) . . . . ?
C29 C30 C38 C37 -175.9(6) . . . . ?
C31 C30 C38 C37 2.2(9) . . . . ?
N4 C37 C38 N3 0.6(8) . . . . ?
C33 C37 C38 N3 -178.9(5) . . . . ?
N4 C37 C38 C30 177.8(5) . . . . ?
C33 C37 C38 C30 -1.7(9) . . . . ?
C28 C27 N3 C38 1.8(12) . . . . ?
C28 C27 N3 Zn1 -177.0(7) . . . . ?
C30 C38 N3 C27 -1.9(10) . . . . ?
C37 C38 N3 C27 175.2(6) . . . . ?
C30 C38 N3 Zn1 177.1(5) . . . . ?
C37 C38 N3 Zn1 -5.8(7) . . . . ?
N1' Zn1 N3 C27 82.3(8) . . . . ?
N4 Zn1 N3 C27 -174.8(7) . . . . ?
N2 Zn1 N3 C27 95.0(17) . . . . ?
O2 Zn1 N3 C27 -68.2(7) . . . . ?
N1 Zn1 N3 C27 83.2(7) . . . . ?
O1 Zn1 N3 C27 -8.5(7) . . . . ?
N1' Zn1 N3 C38 -96.5(6) . . . . ?
N4 Zn1 N3 C38 6.4(4) . . . . ?
N2 Zn1 N3 C38 -83.8(16) . . . . ?
O2 Zn1 N3 C38 113.0(4) . . . . ?
N1 Zn1 N3 C38 -95.7(5) . . . . ?
O1 Zn1 N3 C38 172.6(4) . . . . ?
C35 C36 N4 C37 -0.7(9) . . . . ?
C35 C36 N4 Zn1 176.0(5) . . . . ?
C33 C37 N4 C36 1.7(8) . . . . ?
C38 C37 N4 C36 -177.8(5) . . . . ?
C33 C37 N4 Zn1 -175.5(4) . . . . ?
C38 C37 N4 Zn1 5.0(6) . . . . ?
N1' Zn1 N4 C36 -79.9(7) . . . . ?
N2 Zn1 N4 C36 -13.9(6) . . . . ?
O2 Zn1 N4 C36 85.3(5) . . . . ?
N3 Zn1 N4 C36 177.2(5) . . . . ?
N1 Zn1 N4 C36 -94.3(6) . . . . ?
N2' Zn1 N4 C36 -2.0(5) . . . . ?
O1 Zn1 N4 C36 117.5(7) . . . . ?
N1' Zn1 N4 C37 96.9(6) . . . . ?
N2 Zn1 N4 C37 162.9(5) . . . . ?
O2 Zn1 N4 C37 -97.9(4) . . . . ?
N3 Zn1 N4 C37 -6.0(4) . . . . ?
N1 Zn1 N4 C37 82.5(5) . . . . ?
N2' Zn1 N4 C37 174.8(4) . . . . ?
O1 Zn1 N4 C37 -65.7(8) . . . . ?
O2 C1 O1 Zn1 -1.1(4) . . . . ?
N1' Zn1 O1 C1 161.2(5) . . . . ?
N4 Zn1 O1 C1 -35.6(8) . . . . ?
N2 Zn1 O1 C1 97.1(4) . . . . ?
O2 Zn1 O1 C1 0.6(2) . . . . ?
N3 Zn1 O1 C1 -93.5(3) . . . . ?
N1 Zn1 O1 C1 175.5(4) . . . . ?
N2' Zn1 O1 C1 84.8(3) . . . . ?
O1 C1 O2 Zn1 1.2(5) . . . . ?
N1' Zn1 O2 C1 -35.5(9) . . . . ?
N4 Zn1 O2 C1 169.6(3) . . . . ?
N2 Zn1 O2 C1 -87.1(4) . . . . ?
N3 Zn1 O2 C1 89.8(3) . . . . ?
N1 Zn1 O2 C1 -11.2(8) . . . . ?
N2' Zn1 O2 C1 -94.0(3) . . . . ?
O1 Zn1 O2 C1 -0.6(2) . . . . ?
C4 C3 O3 C2 7.4(9) . . . . ?
C12 C3 O3 C2 -172.3(5) . . . . ?
C1 C2 O3 C3 72.0(5) . . . . ?
C11 C12 O4 C13 3.7(10) . . . . ?
C3 C12 O4 C13 -174.0(6) . . . . ?
C14 C13 O4 C12 173.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.485
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.116
# the end

data_znphenclo4_0m
_database_code_depnum_ccdc_archive 'CCDC 647908'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 Cl N4 O10 Zn'
_chemical_formula_weight         800.46

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.983(3)
_cell_length_b                   12.683(3)
_cell_length_c                   13.089(4)
_cell_angle_alpha                75.057(10)
_cell_angle_beta                 89.597(11)
_cell_angle_gamma                71.714(10)
_cell_volume                     1819.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6856
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.24

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26787
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         28.37
_reflns_number_total             8964
_reflns_number_gt                5891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8964
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.3065
_refine_ls_wR_factor_gt          0.2800
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79734(4) 0.77416(4) 0.21351(4) 0.0553(2) Uani 1 1 d . . .
C1 C 0.9503(4) 0.8764(4) 0.1815(4) 0.0624(11) Uani 1 1 d . . .
C2 C 1.0440(4) 0.9335(4) 0.1466(4) 0.0665(12) Uani 1 1 d . . .
H2A H 1.0841 0.9040 0.0902 0.080 Uiso 1 1 calc R . .
H2B H 1.0058 1.0159 0.1183 0.080 Uiso 1 1 calc R . .
C3 C 1.2201(4) 0.8128(4) 0.2562(3) 0.0542(9) Uani 1 1 d . . .
C4 C 1.2386(4) 0.7224(4) 0.2117(3) 0.0560(10) Uani 1 1 d . . .
H4 H 1.1826 0.7259 0.1609 0.067 Uiso 1 1 calc R . .
C5 C 1.3395(4) 0.6251(4) 0.2408(3) 0.0556(10) Uani 1 1 d . . .
C6 C 1.3630(5) 0.5343(4) 0.1934(4) 0.0660(12) Uani 1 1 d . . .
H6 H 1.3089 0.5368 0.1414 0.079 Uiso 1 1 calc R . .
C7 C 1.4647(5) 0.4411(5) 0.2222(4) 0.0749(14) Uani 1 1 d . . .
H7 H 1.4786 0.3819 0.1892 0.090 Uiso 1 1 calc R . .
C8 C 1.5466(5) 0.4348(5) 0.3001(4) 0.0772(14) Uani 1 1 d . . .
H8 H 1.6141 0.3707 0.3203 0.093 Uiso 1 1 calc R . .
C9 C 1.5284(5) 0.5224(5) 0.3470(4) 0.0717(13) Uani 1 1 d . . .
H9 H 1.5845 0.5181 0.3981 0.086 Uiso 1 1 calc R . .
C10 C 1.4259(4) 0.6194(4) 0.3195(4) 0.0573(10) Uani 1 1 d . . .
C11 C 1.4026(4) 0.7120(4) 0.3661(4) 0.0597(10) Uani 1 1 d . . .
H11 H 1.4561 0.7087 0.4189 0.072 Uiso 1 1 calc R . .
C12 C 1.3055(4) 0.8047(4) 0.3363(4) 0.0565(10) Uani 1 1 d . . .
C13 C 1.3656(4) 0.9142(4) 0.4331(4) 0.0639(11) Uani 1 1 d . . .
H13A H 1.4351 0.9077 0.3936 0.077 Uiso 1 1 calc R . .
H13B H 1.3867 0.8545 0.4998 0.077 Uiso 1 1 calc R . .
C14 C 1.3214(4) 1.0325(5) 0.4541(5) 0.0733(14) Uani 1 1 d . . .
C15 C 0.6456(6) 1.0088(5) 0.2512(5) 0.0809(15) Uani 1 1 d . . .
H15 H 0.7135 1.0088 0.2853 0.097 Uiso 1 1 calc R . .
C16 C 0.5401(8) 1.1026(5) 0.2429(6) 0.101(2) Uani 1 1 d . . .
H16 H 0.5389 1.1635 0.2705 0.121 Uiso 1 1 calc R . .
C17 C 0.4417(7) 1.1019(6) 0.1941(6) 0.105(2) Uani 1 1 d . . .
H17 H 0.3719 1.1622 0.1898 0.127 Uiso 1 1 calc R . .
C18 C 0.4425(5) 1.0132(6) 0.1501(5) 0.092(2) Uani 1 1 d . . .
C19 C 0.3427(5) 1.0058(8) 0.0897(6) 0.118(3) Uani 1 1 d . . .
H19 H 0.2711 1.0652 0.0789 0.142 Uiso 1 1 calc R . .
C20 C 0.3522(6) 0.9154(9) 0.0498(6) 0.109(3) Uani 1 1 d . . .
H20 H 0.2877 0.9133 0.0123 0.131 Uiso 1 1 calc R . .
C21 C 0.4564(5) 0.8273(7) 0.0645(4) 0.090(2) Uani 1 1 d . . .
C22 C 0.4682(8) 0.7306(8) 0.0270(5) 0.103(3) Uani 1 1 d . . .
H22 H 0.4040 0.7258 -0.0089 0.123 Uiso 1 1 calc R . .
C23 C 0.5728(7) 0.6439(7) 0.0429(5) 0.096(2) Uani 1 1 d . . .
H23 H 0.5799 0.5785 0.0204 0.115 Uiso 1 1 calc R . .
C24 C 0.6708(6) 0.6545(6) 0.0943(4) 0.0800(15) Uani 1 1 d . . .
H24 H 0.7430 0.5963 0.1030 0.096 Uiso 1 1 calc R . .
C25 C 0.5584(4) 0.8286(5) 0.1180(3) 0.0650(12) Uani 1 1 d . . .
C26 C 0.5497(4) 0.9232(5) 0.1619(4) 0.0724(15) Uani 1 1 d . . .
C27 C 0.7207(4) 0.7001(5) 0.4404(4) 0.0649(11) Uani 1 1 d . . .
H27 H 0.6721 0.7762 0.4278 0.078 Uiso 1 1 calc R . .
C28 C 0.7205(6) 0.6236(7) 0.5371(4) 0.0877(18) Uani 1 1 d . . .
H28 H 0.6733 0.6474 0.5889 0.105 Uiso 1 1 calc R . .
C29 C 0.7917(6) 0.5121(7) 0.5541(5) 0.095(2) Uani 1 1 d . . .
H29 H 0.7922 0.4592 0.6184 0.114 Uiso 1 1 calc R . .
C30 C 0.8638(5) 0.4754(5) 0.4773(4) 0.0741(15) Uani 1 1 d . . .
C31 C 0.9438(8) 0.3626(6) 0.4922(8) 0.116(3) Uani 1 1 d . . .
H31 H 0.9481 0.3071 0.5557 0.140 Uiso 1 1 calc R . .
C32 C 1.0131(7) 0.3345(6) 0.4168(10) 0.118(3) Uani 1 1 d . . .
H32 H 1.0653 0.2598 0.4288 0.142 Uiso 1 1 calc R . .
C33 C 1.0088(5) 0.4166(5) 0.3182(6) 0.0841(18) Uani 1 1 d . . .
C34 C 1.0831(6) 0.3945(9) 0.2355(9) 0.121(3) Uani 1 1 d . . .
H34 H 1.1370 0.3213 0.2430 0.145 Uiso 1 1 calc R . .
C35 C 1.0758(7) 0.4794(10) 0.1462(9) 0.121(3) Uani 1 1 d . . .
H35 H 1.1235 0.4640 0.0919 0.146 Uiso 1 1 calc R . .
C36 C 0.9972(5) 0.5897(7) 0.1350(6) 0.093(2) Uani 1 1 d . . .
H36 H 0.9939 0.6476 0.0736 0.112 Uiso 1 1 calc R . .
C37 C 0.9330(4) 0.5291(4) 0.3018(4) 0.0608(11) Uani 1 1 d . . .
C38 C 0.8577(4) 0.5596(4) 0.3823(4) 0.0562(10) Uani 1 1 d . . .
Cl1 Cl 0.82311(18) 0.28202(16) 0.12724(13) 0.0939(5) Uani 1 1 d . . .
N1 N 0.6500(4) 0.9225(3) 0.2123(3) 0.0647(10) Uani 1 1 d . . .
N2 N 0.6624(4) 0.7453(4) 0.1303(3) 0.0651(10) Uani 1 1 d . . .
N3 N 0.7872(3) 0.6697(3) 0.3647(3) 0.0503(7) Uani 1 1 d . . .
N4 N 0.9261(4) 0.6140(4) 0.2112(3) 0.0654(10) Uani 1 1 d . . .
O1 O 0.8895(3) 0.8673(3) 0.1099(3) 0.0779(10) Uani 1 1 d . . .
O2 O 0.9379(3) 0.8411(3) 0.2772(3) 0.0818(11) Uani 1 1 d . . .
O3 O 1.1296(3) 0.9136(3) 0.2318(3) 0.0686(9) Uani 1 1 d . . .
O4 O 1.2762(3) 0.9007(3) 0.3748(3) 0.0782(10) Uani 1 1 d . . .
O5 O 1.3992(3) 1.0648(3) 0.4896(4) 0.0873(12) Uani 1 1 d . . .
O6 O 1.2187(4) 1.0887(5) 0.4370(6) 0.136(2) Uani 1 1 d . . .
O7 O 0.8566(11) 0.2227(9) 0.0593(8) 0.252(6) Uani 1 1 d . . .
O8 O 0.7446(12) 0.2442(13) 0.1865(11) 0.276(7) Uani 1 1 d . . .
O10 O 0.766(3) 0.3848(9) 0.0743(10) 0.481(19) Uani 1 1 d . . .
O9 O 0.9289(19) 0.2507(16) 0.1764(16) 0.495(16) 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
Zn1 O1 2.104(4) . ?
Zn1 N3 2.105(3) . ?
Zn1 N1 2.135(4) . ?
Zn1 N2 2.130(4) . ?
Zn1 N4 2.138(4) . ?
Zn1 O2 2.353(4) . ?
Zn1 C1 2.533(4) . ?
C1 O2 1.243(7) . ?
C1 O1 1.241(6) . ?
C1 C2 1.525(6) . ?
C2 O3 1.439(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.355(5) . ?
C3 C4 1.375(6) . ?
C3 C12 1.431(6) . ?
C4 C5 1.399(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(7) . ?
C5 C10 1.438(6) . ?
C6 C7 1.377(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.411(6) . ?
C11 C12 1.342(6) . ?
C11 H11 0.9300 . ?
C12 O4 1.381(5) . ?
C13 O4 1.398(5) . ?
C13 C14 1.523(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O6 1.202(6) . ?
C14 O5 1.264(6) . ?
C15 N1 1.309(7) . ?
C15 C16 1.420(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.478(11) . ?
C19 C20 1.351(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(11) . ?
C21 C25 1.420(7) . ?
C22 C23 1.358(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(8) . ?
C23 H23 0.9300 . ?
C24 N2 1.328(7) . ?
C24 H24 0.9300 . ?
C25 N2 1.336(7) . ?
C25 C26 1.435(8) . ?
C26 N1 1.371(7) . ?
C27 N3 1.326(6) . ?
C27 C28 1.383(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(9) . ?
C29 H29 0.9300 . ?
C30 C38 1.400(7) . ?
C30 C31 1.416(10) . ?
C31 C32 1.333(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.424(12) . ?
C32 H32 0.9300 . ?
C33 C37 1.393(7) . ?
C33 C34 1.425(12) . ?
C34 C35 1.351(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(11) . ?
C35 H35 0.9300 . ?
C36 N4 1.341(7) . ?
C36 H36 0.9300 . ?
C37 N4 1.363(7) . ?
C37 C38 1.432(7) . ?
C38 N3 1.346(6) . ?
Cl1 O10 1.275(11) . ?
Cl1 O8 1.341(12) . ?
Cl1 O7 1.291(8) . ?
Cl1 O9 1.320(13) . ?

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 N3 149.21(14) . . ?
O1 Zn1 N1 94.54(15) . . ?
N3 Zn1 N1 99.04(14) . . ?
O1 Zn1 N2 111.80(14) . . ?
N3 Zn1 N2 97.99(14) . . ?
N1 Zn1 N2 78.36(17) . . ?
O1 Zn1 N4 91.28(16) . . ?
N3 Zn1 N4 78.76(15) . . ?
N1 Zn1 N4 171.56(15) . . ?
N2 Zn1 N4 93.82(17) . . ?
O1 Zn1 O2 58.34(14) . . ?
N3 Zn1 O2 92.78(13) . . ?
N1 Zn1 O2 95.43(16) . . ?
N2 Zn1 O2 168.26(14) . . ?
N4 Zn1 O2 92.82(15) . . ?
O1 Zn1 C1 29.21(15) . . ?
N3 Zn1 C1 121.06(15) . . ?
N1 Zn1 C1 96.69(15) . . ?
N2 Zn1 C1 140.85(16) . . ?
N4 Zn1 C1 91.37(15) . . ?
O2 Zn1 C1 29.16(15) . . ?
O2 C1 O1 123.1(4) . . ?
O2 C1 C2 120.3(5) . . ?
O1 C1 C2 116.6(5) . . ?
O2 C1 Zn1 67.3(3) . . ?
O1 C1 Zn1 55.8(2) . . ?
C2 C1 Zn1 171.6(4) . . ?
O3 C2 C1 112.7(4) . . ?
O3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O3 C2 H2B 108.9 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O3 C3 C4 127.5(4) . . ?
O3 C3 C12 114.0(4) . . ?
C4 C3 C12 118.5(4) . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 C10 119.2(4) . . ?
C6 C5 C10 117.9(4) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 123.2(4) . . ?
C11 C10 C5 117.8(4) . . ?
C9 C10 C5 119.0(4) . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 O4 126.2(4) . . ?
C11 C12 C3 121.1(4) . . ?
O4 C12 C3 112.7(4) . . ?
O4 C13 C14 108.7(4) . . ?
O4 C13 H13A 109.9 . . ?
C14 C13 H13A 110.0 . . ?
O4 C13 H13B 109.9 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
O6 C14 O5 124.2(5) . . ?
O6 C14 C13 120.4(5) . . ?
O5 C14 C13 115.4(4) . . ?
N1 C15 C16 121.8(6) . . ?
N1 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 118.9(7) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.4(6) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C26 116.5(7) . . ?
C17 C18 C19 126.5(7) . . ?
C26 C18 C19 117.0(8) . . ?
C20 C19 C18 122.1(7) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.5(7) . . ?
C20 C21 C25 122.0(8) . . ?
C22 C21 C25 116.5(6) . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N2 C24 C23 121.8(7) . . ?
N2 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N2 C25 C21 123.1(6) . . ?
N2 C25 C26 118.1(4) . . ?
C21 C25 C26 118.7(5) . . ?
N1 C26 C18 122.6(6) . . ?
N1 C26 C25 117.3(4) . . ?
C18 C26 C25 120.1(6) . . ?
N3 C27 C28 122.9(5) . . ?
N3 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 118.0(6) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 121.6(5) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C38 116.0(5) . . ?
C29 C30 C31 124.2(6) . . ?
C38 C30 C31 119.7(7) . . ?
C32 C31 C30 121.1(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 121.2(6) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.6 . . ?
C37 C33 C34 116.2(7) . . ?
C37 C33 C32 119.2(6) . . ?
C34 C33 C32 124.5(8) . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.3(8) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.8 . . ?
N4 C36 C35 121.1(8) . . ?
N4 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N4 C37 C33 123.0(5) . . ?
N4 C37 C38 117.2(4) . . ?
C33 C37 C38 119.8(5) . . ?
N3 C38 C30 122.8(5) . . ?
N3 C38 C37 118.3(4) . . ?
C30 C38 C37 118.9(5) . . ?
O10 Cl1 O8 105.5(15) . . ?
O10 Cl1 O7 106.7(8) . . ?
O8 Cl1 O7 109.5(9) . . ?
O10 Cl1 O9 124.2(16) . . ?
O8 Cl1 O9 114.4(11) . . ?
O7 Cl1 O9 95.2(13) . . ?
C15 N1 C26 118.8(5) . . ?
C15 N1 Zn1 128.6(4) . . ?
C26 N1 Zn1 112.6(4) . . ?
C24 N2 C25 119.0(4) . . ?
C24 N2 Zn1 127.4(4) . . ?
C25 N2 Zn1 113.6(3) . . ?
C27 N3 C38 118.8(4) . . ?
C27 N3 Zn1 127.7(3) . . ?
C38 N3 Zn1 113.4(3) . . ?
C36 N4 C37 119.0(5) . . ?
C36 N4 Zn1 128.7(5) . . ?
C37 N4 Zn1 112.3(3) . . ?
C1 O1 Zn1 95.0(3) . . ?
C1 O2 Zn1 83.5(3) . . ?
C3 O3 C2 118.0(4) . . ?
C12 O4 C13 116.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 C1 O2 176.5(5) . . . . ?
N3 Zn1 C1 O2 -15.6(3) . . . . ?
N1 Zn1 C1 O2 89.2(3) . . . . ?
N2 Zn1 C1 O2 168.9(3) . . . . ?
N4 Zn1 C1 O2 -93.3(3) . . . . ?
N3 Zn1 C1 O1 167.9(3) . . . . ?
N1 Zn1 C1 O1 -87.3(3) . . . . ?
N2 Zn1 C1 O1 -7.6(4) . . . . ?
N4 Zn1 C1 O1 90.2(3) . . . . ?
O2 Zn1 C1 O1 -176.5(5) . . . . ?
O2 C1 C2 O3 15.1(7) . . . . ?
O1 C1 C2 O3 -164.5(4) . . . . ?
O3 C3 C4 C5 176.7(4) . . . . ?
C12 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 -177.1(4) . . . . ?
C3 C4 C5 C10 0.2(6) . . . . ?
C4 C5 C6 C7 178.4(4) . . . . ?
C10 C5 C6 C7 1.1(7) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C8 C9 C10 C11 179.7(5) . . . . ?
C8 C9 C10 C5 0.2(8) . . . . ?
C4 C5 C10 C11 1.8(6) . . . . ?
C6 C5 C10 C11 179.1(4) . . . . ?
C4 C5 C10 C9 -178.7(4) . . . . ?
C6 C5 C10 C9 -1.4(6) . . . . ?
C9 C10 C11 C12 178.3(5) . . . . ?
C5 C10 C11 C12 -2.2(7) . . . . ?
C10 C11 C12 O4 -178.2(5) . . . . ?
C10 C11 C12 C3 0.8(7) . . . . ?
O3 C3 C12 C11 -177.4(4) . . . . ?
C4 C3 C12 C11 1.2(7) . . . . ?
O3 C3 C12 O4 1.7(6) . . . . ?
C4 C3 C12 O4 -179.7(4) . . . . ?
O4 C13 C14 O6 11.9(9) . . . . ?
O4 C13 C14 O5 -168.0(5) . . . . ?
N1 C15 C16 C17 0.5(10) . . . . ?
C15 C16 C17 C18 -1.5(10) . . . . ?
C16 C17 C18 C26 1.8(9) . . . . ?
C16 C17 C18 C19 -176.3(6) . . . . ?
C17 C18 C19 C20 179.9(6) . . . . ?
C26 C18 C19 C20 1.8(8) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
C19 C20 C21 C22 177.9(6) . . . . ?
C19 C20 C21 C25 -2.2(9) . . . . ?
C20 C21 C22 C23 -179.8(6) . . . . ?
C25 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -2.3(9) . . . . ?
C22 C23 C24 N2 2.1(9) . . . . ?
C20 C21 C25 N2 -177.7(5) . . . . ?
C22 C21 C25 N2 2.1(7) . . . . ?
C20 C21 C25 C26 2.8(7) . . . . ?
C22 C21 C25 C26 -177.3(4) . . . . ?
C17 C18 C26 N1 -1.1(7) . . . . ?
C19 C18 C26 N1 177.2(4) . . . . ?
C17 C18 C26 C25 -179.4(4) . . . . ?
C19 C18 C26 C25 -1.1(7) . . . . ?
N2 C25 C26 N1 1.1(6) . . . . ?
C21 C25 C26 N1 -179.4(4) . . . . ?
N2 C25 C26 C18 179.5(4) . . . . ?
C21 C25 C26 C18 -1.1(6) . . . . ?
N3 C27 C28 C29 -0.4(8) . . . . ?
C27 C28 C29 C30 0.6(9) . . . . ?
C28 C29 C30 C38 -0.5(8) . . . . ?
C28 C29 C30 C31 176.7(6) . . . . ?
C29 C30 C31 C32 -177.6(6) . . . . ?
C38 C30 C31 C32 -0.5(9) . . . . ?
C30 C31 C32 C33 -0.4(11) . . . . ?
C31 C32 C33 C37 1.8(10) . . . . ?
C31 C32 C33 C34 177.4(7) . . . . ?
C37 C33 C34 C35 -1.6(10) . . . . ?
C32 C33 C34 C35 -177.3(7) . . . . ?
C33 C34 C35 C36 1.3(12) . . . . ?
C34 C35 C36 N4 -1.0(11) . . . . ?
C34 C33 C37 N4 1.8(7) . . . . ?
C32 C33 C37 N4 177.8(5) . . . . ?
C34 C33 C37 C38 -178.2(5) . . . . ?
C32 C33 C37 C38 -2.2(7) . . . . ?
C29 C30 C38 N3 0.2(6) . . . . ?
C31 C30 C38 N3 -177.1(5) . . . . ?
C29 C30 C38 C37 177.4(4) . . . . ?
C31 C30 C38 C37 0.1(7) . . . . ?
N4 C37 C38 N3 -1.4(6) . . . . ?
C33 C37 C38 N3 178.7(4) . . . . ?
N4 C37 C38 C30 -178.7(4) . . . . ?
C33 C37 C38 C30 1.3(6) . . . . ?
C16 C15 N1 C26 0.2(8) . . . . ?
C16 C15 N1 Zn1 179.2(4) . . . . ?
C18 C26 N1 C15 0.2(7) . . . . ?
C25 C26 N1 C15 178.5(4) . . . . ?
C18 C26 N1 Zn1 -179.0(4) . . . . ?
C25 C26 N1 Zn1 -0.7(5) . . . . ?
O1 Zn1 N1 C15 -67.6(5) . . . . ?
N3 Zn1 N1 C15 84.7(5) . . . . ?
N2 Zn1 N1 C15 -178.9(5) . . . . ?
O2 Zn1 N1 C15 -9.0(5) . . . . ?
C1 Zn1 N1 C15 -38.3(5) . . . . ?
O1 Zn1 N1 C26 111.5(3) . . . . ?
N3 Zn1 N1 C26 -96.2(3) . . . . ?
N2 Zn1 N1 C26 0.2(3) . . . . ?
O2 Zn1 N1 C26 170.1(3) . . . . ?
C1 Zn1 N1 C26 140.8(3) . . . . ?
C23 C24 N2 C25 0.2(7) . . . . ?
C23 C24 N2 Zn1 177.8(4) . . . . ?
C21 C25 N2 C24 -2.4(7) . . . . ?
C26 C25 N2 C24 177.0(4) . . . . ?
C21 C25 N2 Zn1 179.7(3) . . . . ?
C26 C25 N2 Zn1 -0.9(5) . . . . ?
O1 Zn1 N2 C24 92.4(4) . . . . ?
N3 Zn1 N2 C24 -79.7(4) . . . . ?
N1 Zn1 N2 C24 -177.3(4) . . . . ?
N4 Zn1 N2 C24 -0.5(4) . . . . ?
O2 Zn1 N2 C24 123.8(8) . . . . ?
C1 Zn1 N2 C24 96.4(5) . . . . ?
O1 Zn1 N2 C25 -89.9(3) . . . . ?
N3 Zn1 N2 C25 98.0(3) . . . . ?
N1 Zn1 N2 C25 0.4(3) . . . . ?
N4 Zn1 N2 C25 177.2(3) . . . . ?
O2 Zn1 N2 C25 -58.5(9) . . . . ?
C1 Zn1 N2 C25 -85.9(4) . . . . ?
C28 C27 N3 C38 0.1(7) . . . . ?
C28 C27 N3 Zn1 179.5(4) . . . . ?
C30 C38 N3 C27 0.0(6) . . . . ?
C37 C38 N3 C27 -177.2(4) . . . . ?
C30 C38 N3 Zn1 -179.5(3) . . . . ?
C37 C38 N3 Zn1 3.3(5) . . . . ?
O1 Zn1 N3 C27 104.4(4) . . . . ?
N1 Zn1 N3 C27 -10.7(4) . . . . ?
N2 Zn1 N3 C27 -90.1(4) . . . . ?
N4 Zn1 N3 C27 177.6(4) . . . . ?
O2 Zn1 N3 C27 85.3(4) . . . . ?
C1 Zn1 N3 C27 92.8(4) . . . . ?
O1 Zn1 N3 C38 -76.1(4) . . . . ?
N1 Zn1 N3 C38 168.8(3) . . . . ?
N2 Zn1 N3 C38 89.4(3) . . . . ?
N4 Zn1 N3 C38 -2.9(3) . . . . ?
O2 Zn1 N3 C38 -95.2(3) . . . . ?
C1 Zn1 N3 C38 -87.7(3) . . . . ?
C35 C36 N4 C37 1.1(8) . . . . ?
C35 C36 N4 Zn1 -179.3(5) . . . . ?
C33 C37 N4 C36 -1.6(7) . . . . ?
C38 C37 N4 C36 178.4(4) . . . . ?
C33 C37 N4 Zn1 178.7(3) . . . . ?
C38 C37 N4 Zn1 -1.2(5) . . . . ?
O1 Zn1 N4 C36 -26.7(5) . . . . ?
N3 Zn1 N4 C36 -177.4(5) . . . . ?
N2 Zn1 N4 C36 85.2(4) . . . . ?
O2 Zn1 N4 C36 -85.1(5) . . . . ?
C1 Zn1 N4 C36 -55.9(5) . . . . ?
O1 Zn1 N4 C37 152.8(3) . . . . ?
N3 Zn1 N4 C37 2.2(3) . . . . ?
N2 Zn1 N4 C37 -95.2(3) . . . . ?
O2 Zn1 N4 C37 94.5(3) . . . . ?
C1 Zn1 N4 C37 123.6(3) . . . . ?
O2 C1 O1 Zn1 -3.9(5) . . . . ?
C2 C1 O1 Zn1 175.7(4) . . . . ?
N3 Zn1 O1 C1 -20.6(5) . . . . ?
N1 Zn1 O1 C1 95.6(3) . . . . ?
N2 Zn1 O1 C1 174.9(3) . . . . ?
N4 Zn1 O1 C1 -90.5(3) . . . . ?
O2 Zn1 O1 C1 2.0(3) . . . . ?
O1 C1 O2 Zn1 3.5(5) . . . . ?
C2 C1 O2 Zn1 -176.1(4) . . . . ?
O1 Zn1 O2 C1 -2.0(3) . . . . ?
N3 Zn1 O2 C1 166.6(3) . . . . ?
N1 Zn1 O2 C1 -94.0(3) . . . . ?
N2 Zn1 O2 C1 -36.7(9) . . . . ?
N4 Zn1 O2 C1 87.8(3) . . . . ?
C4 C3 O3 C2 -3.1(7) . . . . ?
C12 C3 O3 C2 175.4(4) . . . . ?
C1 C2 O3 C3 82.4(5) . . . . ?
C11 C12 O4 C13 14.3(8) . . . . ?
C3 C12 O4 C13 -164.8(4) . . . . ?
C14 C13 O4 C12 171.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.351
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.139
# the end


