# 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        'Hongjie Zhang'
_publ_contact_author_email       HONGJIE@CIAC.JL.CN

_publ_section_title              
;
Entangled Metal-Organic Frameworks Modulated
by N-Donor Ligands of Different Conformations
;
loop_
_publ_author_name
'Hongjie Zhang'
'Song Dang'
'Huadong Guo'
'Xianmin Guo'
'Dong-Fang Qiu'
;
Xiao Wang
;
'Guo-Li Zheng'

# Attachment 'revised_cif_for_compound1-4.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 704343'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C29 H20 N2 O4 Zn'
_chemical_formula_sum            'C29 H20 N2 O4 Zn'
_chemical_formula_weight         525.86

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'
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   Cc
_symmetry_space_group_name_Hall  'C -2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.831(5)
_cell_length_b                   9.586(5)
_cell_length_c                   10.703(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 98.294(5)
_cell_angle_gamma                90.000
_cell_volume                     2521.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3642
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6883
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         26.09
_reflns_number_total             3642
_reflns_number_gt                3161
_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    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0623P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.290(13)
_refine_ls_number_reflns         3642
_refine_ls_number_parameters     325
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15897(19) -0.0578(4) -0.0358(4) 0.0544(11) Uani 1 1 d . . .
H1 H 0.1647 0.0046 -0.0991 0.065 Uiso 1 1 calc R . .
C2 C 0.1929(2) -0.0582(5) 0.0776(5) 0.0474(11) Uani 1 1 d . . .
C3 C 0.1837(2) -0.1499(4) 0.1725(5) 0.0496(12) Uani 1 1 d . . .
H3 H 0.2071 -0.1492 0.2486 0.059 Uiso 1 1 calc R . .
C4 C 0.14047(18) -0.2425(4) 0.1567(4) 0.0553(10) Uani 1 1 d . . .
H4 H 0.1342 -0.3021 0.2216 0.066 Uiso 1 1 calc R . .
C5 C 0.03337(19) -0.4309(4) 0.0582(5) 0.0605(11) Uani 1 1 d . . .
H5 H 0.0466 -0.4560 0.1408 0.073 Uiso 1 1 calc R . .
C6 C -0.0122(2) -0.4963(5) -0.0057(4) 0.0589(11) Uani 1 1 d . . .
H6 H -0.0293 -0.5660 0.0343 0.071 Uiso 1 1 calc R . .
C7 C -0.0324(2) -0.4592(5) -0.1285(5) 0.0468(11) Uani 1 1 d . . .
C8 C -0.0080(2) -0.3528(4) -0.1887(5) 0.0522(13) Uani 1 1 d . . .
H8 H -0.0226 -0.3256 -0.2700 0.063 Uiso 1 1 calc R . .
C9 C 0.0736(2) -0.1722(5) -0.1707(4) 0.0628(13) Uani 1 1 d . . .
C10 C 0.1154(2) -0.1533(5) -0.0550(5) 0.0499(14) Uani 1 1 d . . .
C11 C 0.10721(18) -0.2440(5) 0.0430(4) 0.0483(10) Uani 1 1 d . . .
C12 C 0.0586(2) -0.3298(5) -0.0010(6) 0.0488(12) Uani 1 1 d . . .
C13 C 0.03864(19) -0.2869(5) -0.1265(4) 0.0519(11) Uani 1 1 d . . .
C14 C 0.1014(3) -0.2258(7) -0.2822(5) 0.106(2) Uani 1 1 d . . .
H14A H 0.1233 -0.1528 -0.3101 0.159 Uiso 1 1 calc R . .
H14B H 0.0740 -0.2533 -0.3505 0.159 Uiso 1 1 calc R . .
H14C H 0.1240 -0.3045 -0.2550 0.159 Uiso 1 1 calc R . .
C15 C 0.0408(3) -0.0383(6) -0.2044(6) 0.100(2) Uani 1 1 d . . .
H15A H 0.0642 0.0316 -0.2320 0.149 Uiso 1 1 calc R . .
H15B H 0.0264 -0.0052 -0.1314 0.149 Uiso 1 1 calc R . .
H15C H 0.0115 -0.0576 -0.2708 0.149 Uiso 1 1 calc R . .
C16 C 0.2412(2) 0.0402(6) 0.0994(6) 0.0577(14) Uani 1 1 d . . .
C17 C -0.0824(2) -0.5318(5) -0.1927(5) 0.0489(11) Uani 1 1 d . . .
C18 C 0.3985(3) 0.3124(7) 0.0440(6) 0.0676(15) Uani 1 1 d . . .
H16 H 0.4098 0.2254 0.0196 0.081 Uiso 1 1 calc R . .
C19 C 0.4189(3) 0.4304(8) -0.0072(6) 0.0794(18) Uani 1 1 d . . .
H17 H 0.4427 0.4215 -0.0662 0.095 Uiso 1 1 calc R . .
C20 C 0.4044(2) 0.5564(7) 0.0276(6) 0.0725(16) Uani 1 1 d . . .
H18 H 0.4178 0.6357 -0.0073 0.087 Uiso 1 1 calc R . .
C21 C 0.3491(3) 0.6999(7) 0.1648(7) 0.0782(19) Uani 1 1 d . . .
H20 H 0.3611 0.7835 0.1347 0.094 Uiso 1 1 calc R . .
C22 C 0.3149(3) 0.7020(6) 0.2488(8) 0.082(2) Uani 1 1 d . . .
H21 H 0.3039 0.7879 0.2767 0.099 Uiso 1 1 calc R . .
C23 C 0.2590(3) 0.5740(7) 0.3827(7) 0.0838(19) Uani 1 1 d . . .
H34 H 0.2471 0.6575 0.4135 0.101 Uiso 1 1 calc R . .
C24 C 0.2399(3) 0.4475(8) 0.4257(7) 0.086(2) Uani 1 1 d . . .
H35 H 0.2150 0.4456 0.4828 0.103 Uiso 1 1 calc R . .
C25 C 0.2597(3) 0.3249(7) 0.3795(6) 0.0683(16) Uani 1 1 d . . .
H40 H 0.2481 0.2400 0.4082 0.082 Uiso 1 1 calc R . .
C26 C 0.3679(2) 0.5694(6) 0.1193(6) 0.0666(16) Uani 1 1 d . . .
C27 C 0.34872(19) 0.4449(5) 0.1658(5) 0.0492(12) Uani 1 1 d . . .
C28 C 0.3113(2) 0.4467(5) 0.2553(5) 0.0489(12) Uani 1 1 d . . .
C29 C 0.2938(2) 0.5773(5) 0.2988(6) 0.0628(15) Uani 1 1 d . . .
N1 N 0.36383(18) 0.3184(4) 0.1260(4) 0.0476(10) Uani 1 1 d . . .
N2 N 0.29460(19) 0.3237(4) 0.2958(4) 0.0497(11) Uani 1 1 d . . .
O1 O 0.2468(2) 0.1308(5) 0.0221(4) 0.1042(16) Uani 1 1 d . . .
O2 O 0.27253(14) 0.0233(4) 0.2013(4) 0.0700(11) Uani 1 1 d . . .
O3 O -0.10693(14) -0.6153(4) -0.1315(3) 0.0661(9) Uani 1 1 d . . .
O4 O -0.09989(13) -0.5077(3) -0.3053(3) 0.0547(8) Uani 1 1 d . . .
Zn1 Zn 0.33231(2) 0.15388(3) 0.21827(4) 0.05171(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
C1 C2 1.373(7) . ?
C1 C10 1.410(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(7) . ?
C2 C16 1.517(7) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C11 1.369(6) . ?
C4 H4 0.9300 . ?
C5 C12 1.359(6) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(6) . ?
C7 C17 1.500(7) . ?
C8 C13 1.401(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.507(7) . ?
C9 C13 1.518(6) . ?
C9 C15 1.534(8) . ?
C9 C14 1.549(7) . ?
C10 C11 1.399(7) . ?
C11 C12 1.481(7) . ?
C12 C13 1.424(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.221(7) . ?
C16 O2 1.256(6) . ?
C17 O4 1.243(6) . ?
C17 O3 1.248(5) . ?
C17 Zn1 2.487(5) 4_444 ?
C18 N1 1.316(7) . ?
C18 C19 1.384(8) . ?
C18 H16 0.9300 . ?
C19 C20 1.329(9) . ?
C19 H17 0.9300 . ?
C20 C26 1.434(9) . ?
C20 H18 0.9300 . ?
C21 C22 1.323(7) . ?
C21 C26 1.445(9) . ?
C21 H20 0.9300 . ?
C22 C29 1.438(10) . ?
C22 H21 0.9300 . ?
C23 C29 1.334(9) . ?
C23 C24 1.404(10) . ?
C23 H34 0.9300 . ?
C24 C25 1.393(8) . ?
C24 H35 0.9300 . ?
C25 N2 1.333(8) . ?
C25 H40 0.9300 . ?
C26 C27 1.402(7) . ?
C27 N1 1.356(6) . ?
C27 C28 1.428(5) . ?
C28 N2 1.343(6) . ?
C28 C29 1.425(7) . ?
N1 Zn1 2.074(4) . ?
N2 Zn1 2.107(5) . ?
O2 Zn1 1.930(3) . ?
O3 Zn1 2.073(3) 4_444 ?
O4 Zn1 2.232(3) 4_444 ?
Zn1 O3 2.073(3) 4_545 ?
Zn1 O4 2.232(3) 4_545 ?
Zn1 C17 2.487(5) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 119.2(4) . . ?
C2 C1 H1 120.4 . . ?
C10 C1 H1 120.4 . . ?
C1 C2 C3 120.2(5) . . ?
C1 C2 C16 120.3(5) . . ?
C3 C2 C16 119.4(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C11 C4 C3 118.2(4) . . ?
C11 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C12 C5 C6 119.4(5) . . ?
C12 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 C17 118.6(4) . . ?
C8 C7 C17 120.9(5) . . ?
C7 C8 C13 119.7(5) . . ?
C7 C8 H8 120.1 . . ?
C13 C8 H8 120.1 . . ?
C10 C9 C13 100.8(4) . . ?
C10 C9 C15 111.8(4) . . ?
C13 C9 C15 111.8(4) . . ?
C10 C9 C14 110.0(5) . . ?
C13 C9 C14 109.7(4) . . ?
C15 C9 C14 112.1(5) . . ?
C11 C10 C1 119.0(5) . . ?
C11 C10 C9 112.6(4) . . ?
C1 C10 C9 128.4(4) . . ?
C4 C11 C10 121.7(4) . . ?
C4 C11 C12 130.4(4) . . ?
C10 C11 C12 107.8(5) . . ?
C5 C12 C13 121.6(5) . . ?
C5 C12 C11 131.1(5) . . ?
C13 C12 C11 107.2(4) . . ?
C8 C13 C12 118.0(4) . . ?
C8 C13 C9 130.5(4) . . ?
C12 C13 C9 111.5(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 O2 124.2(5) . . ?
O1 C16 C2 120.2(5) . . ?
O2 C16 C2 115.5(5) . . ?
O4 C17 O3 119.9(5) . . ?
O4 C17 C7 120.6(4) . . ?
O3 C17 C7 119.5(5) . . ?
O4 C17 Zn1 63.6(3) . 4_444 ?
O3 C17 Zn1 56.3(3) . 4_444 ?
C7 C17 Zn1 175.2(3) . 4_444 ?
N1 C18 C19 122.7(6) . . ?
N1 C18 H16 118.7 . . ?
C19 C18 H16 118.7 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H17 119.9 . . ?
C18 C19 H17 119.9 . . ?
C19 C20 C26 119.6(5) . . ?
C19 C20 H18 120.2 . . ?
C26 C20 H18 120.2 . . ?
C22 C21 C26 120.9(7) . . ?
C22 C21 H20 119.6 . . ?
C26 C21 H20 119.6 . . ?
C21 C22 C29 122.9(7) . . ?
C21 C22 H21 118.6 . . ?
C29 C22 H21 118.6 . . ?
C29 C23 C24 121.6(6) . . ?
C29 C23 H34 119.2 . . ?
C24 C23 H34 119.2 . . ?
C25 C24 C23 117.3(7) . . ?
C25 C24 H35 121.3 . . ?
C23 C24 H35 121.3 . . ?
N2 C25 C24 122.9(6) . . ?
N2 C25 H40 118.5 . . ?
C24 C25 H40 118.5 . . ?
C27 C26 C20 116.7(5) . . ?
C27 C26 C21 118.3(6) . . ?
C20 C26 C21 125.0(6) . . ?
N1 C27 C26 121.7(5) . . ?
N1 C27 C28 117.3(5) . . ?
C26 C27 C28 121.0(6) . . ?
N2 C28 C29 122.9(5) . . ?
N2 C28 C27 117.9(5) . . ?
C29 C28 C27 119.2(5) . . ?
C23 C29 C28 117.2(6) . . ?
C23 C29 C22 125.1(6) . . ?
C28 C29 C22 117.7(6) . . ?
C18 N1 C27 119.1(5) . . ?
C18 N1 Zn1 127.8(4) . . ?
C27 N1 Zn1 112.9(4) . . ?
C25 N2 C28 118.1(5) . . ?
C25 N2 Zn1 129.8(4) . . ?
C28 N2 Zn1 112.1(4) . . ?
C16 O2 Zn1 111.7(4) . . ?
C17 O3 Zn1 93.7(3) . 4_444 ?
C17 O4 Zn1 86.5(3) . 4_444 ?
O2 Zn1 O3 114.91(16) . 4_545 ?
O2 Zn1 N1 141.86(18) . . ?
O3 Zn1 N1 102.86(17) 4_545 . ?
O2 Zn1 N2 99.12(17) . . ?
O3 Zn1 N2 98.48(16) 4_545 . ?
N1 Zn1 N2 79.62(11) . . ?
O2 Zn1 O4 99.49(11) . 4_545 ?
O3 Zn1 O4 59.96(13) 4_545 4_545 ?
N1 Zn1 O4 94.63(15) . 4_545 ?
N2 Zn1 O4 156.16(15) . 4_545 ?
O2 Zn1 C17 109.40(16) . 4_545 ?
O3 Zn1 C17 30.05(14) 4_545 4_545 ?
N1 Zn1 C17 100.44(16) . 4_545 ?
N2 Zn1 C17 127.96(18) . 4_545 ?
O4 Zn1 C17 29.92(14) 4_545 4_545 ?

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
C10 C1 C2 C3 -1.0(7) . . . . ?
C10 C1 C2 C16 178.1(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C16 C2 C3 C4 -179.4(4) . . . . ?
C2 C3 C4 C11 1.4(7) . . . . ?
C12 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C8 -1.6(7) . . . . ?
C5 C6 C7 C17 -179.1(4) . . . . ?
C6 C7 C8 C13 2.6(7) . . . . ?
C17 C7 C8 C13 -180.0(4) . . . . ?
C2 C1 C10 C11 1.2(7) . . . . ?
C2 C1 C10 C9 -179.6(5) . . . . ?
C13 C9 C10 C11 0.7(5) . . . . ?
C15 C9 C10 C11 119.6(5) . . . . ?
C14 C9 C10 C11 -115.1(5) . . . . ?
C13 C9 C10 C1 -178.5(5) . . . . ?
C15 C9 C10 C1 -59.6(7) . . . . ?
C14 C9 C10 C1 65.7(7) . . . . ?
C3 C4 C11 C10 -1.2(7) . . . . ?
C3 C4 C11 C12 -179.9(5) . . . . ?
C1 C10 C11 C4 -0.1(7) . . . . ?
C9 C10 C11 C4 -179.4(4) . . . . ?
C1 C10 C11 C12 178.8(3) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C6 C5 C12 C13 1.4(8) . . . . ?
C6 C5 C12 C11 -179.8(5) . . . . ?
C4 C11 C12 C5 -0.2(9) . . . . ?
C10 C11 C12 C5 -179.0(4) . . . . ?
C4 C11 C12 C13 178.7(4) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C7 C8 C13 C12 -1.6(7) . . . . ?
C7 C8 C13 C9 178.4(4) . . . . ?
C5 C12 C13 C8 -0.4(7) . . . . ?
C11 C12 C13 C8 -179.5(4) . . . . ?
C5 C12 C13 C9 179.6(5) . . . . ?
C11 C12 C13 C9 0.5(6) . . . . ?
C10 C9 C13 C8 179.2(5) . . . . ?
C15 C9 C13 C8 60.3(7) . . . . ?
C14 C9 C13 C8 -64.7(7) . . . . ?
C10 C9 C13 C12 -0.7(5) . . . . ?
C15 C9 C13 C12 -119.6(5) . . . . ?
C14 C9 C13 C12 115.3(5) . . . . ?
C1 C2 C16 O1 8.2(8) . . . . ?
C3 C2 C16 O1 -172.7(5) . . . . ?
C1 C2 C16 O2 -173.8(4) . . . . ?
C3 C2 C16 O2 5.4(7) . . . . ?
C6 C7 C17 O4 -175.6(5) . . . . ?
C8 C7 C17 O4 7.0(6) . . . . ?
C6 C7 C17 O3 5.6(6) . . . . ?
C8 C7 C17 O3 -171.8(4) . . . . ?
C6 C7 C17 Zn1 32(4) . . . 4_444 ?
C8 C7 C17 Zn1 -146(4) . . . 4_444 ?
N1 C18 C19 C20 1.3(10) . . . . ?
C18 C19 C20 C26 0.5(10) . . . . ?
C26 C21 C22 C29 -0.7(7) . . . . ?
C29 C23 C24 C25 1.4(10) . . . . ?
C23 C24 C25 N2 -1.3(10) . . . . ?
C19 C20 C26 C27 -1.0(9) . . . . ?
C19 C20 C26 C21 -179.9(6) . . . . ?
C22 C21 C26 C27 0.4(7) . . . . ?
C22 C21 C26 C20 179.3(5) . . . . ?
C20 C26 C27 N1 -0.1(7) . . . . ?
C21 C26 C27 N1 178.9(4) . . . . ?
C20 C26 C27 C28 -178.6(4) . . . . ?
C21 C26 C27 C28 0.4(6) . . . . ?
N1 C27 C28 N2 1.4(5) . . . . ?
C26 C27 C28 N2 180.0(5) . . . . ?
N1 C27 C28 C29 -179.4(5) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C24 C23 C29 C28 -0.5(10) . . . . ?
C24 C23 C29 C22 179.2(5) . . . . ?
N2 C28 C29 C23 -0.6(8) . . . . ?
C27 C28 C29 C23 -179.8(5) . . . . ?
N2 C28 C29 C22 179.7(5) . . . . ?
C27 C28 C29 C22 0.5(7) . . . . ?
C21 C22 C29 C23 -179.4(6) . . . . ?
C21 C22 C29 C28 0.3(7) . . . . ?
C19 C18 N1 C27 -2.5(9) . . . . ?
C19 C18 N1 Zn1 -176.8(5) . . . . ?
C26 C27 N1 C18 1.8(7) . . . . ?
C28 C27 N1 C18 -179.6(5) . . . . ?
C26 C27 N1 Zn1 176.9(4) . . . . ?
C28 C27 N1 Zn1 -4.5(5) . . . . ?
C24 C25 N2 C28 0.2(9) . . . . ?
C24 C25 N2 Zn1 177.3(5) . . . . ?
C29 C28 N2 C25 0.8(8) . . . . ?
C27 C28 N2 C25 179.9(5) . . . . ?
C29 C28 N2 Zn1 -176.8(4) . . . . ?
C27 C28 N2 Zn1 2.4(5) . . . . ?
O1 C16 O2 Zn1 -2.1(7) . . . . ?
C2 C16 O2 Zn1 179.9(3) . . . . ?
O4 C17 O3 Zn1 -1.3(5) . . . 4_444 ?
C7 C17 O3 Zn1 177.5(3) . . . 4_444 ?
O3 C17 O4 Zn1 1.2(4) . . . 4_444 ?
C7 C17 O4 Zn1 -177.6(4) . . . 4_444 ?
C16 O2 Zn1 O3 -170.6(3) . . . 4_545 ?
C16 O2 Zn1 N1 0.8(5) . . . . ?
C16 O2 Zn1 N2 85.6(4) . . . . ?
C16 O2 Zn1 O4 -109.4(4) . . . 4_545 ?
C16 O2 Zn1 C17 -138.6(4) . . . 4_545 ?
C18 N1 Zn1 O2 -89.5(6) . . . . ?
C27 N1 Zn1 O2 95.9(4) . . . . ?
C18 N1 Zn1 O3 82.5(5) . . . 4_545 ?
C27 N1 Zn1 O3 -92.1(3) . . . 4_545 ?
C18 N1 Zn1 N2 178.9(5) . . . . ?
C27 N1 Zn1 N2 4.3(4) . . . . ?
C18 N1 Zn1 O4 22.3(5) . . . 4_545 ?
C27 N1 Zn1 O4 -152.3(3) . . . 4_545 ?
C18 N1 Zn1 C17 51.9(5) . . . 4_545 ?
C27 N1 Zn1 C17 -122.7(3) . . . 4_545 ?
C25 N2 Zn1 O2 37.9(6) . . . . ?
C28 N2 Zn1 O2 -144.9(4) . . . . ?
C25 N2 Zn1 O3 -79.2(5) . . . 4_545 ?
C28 N2 Zn1 O3 98.0(4) . . . 4_545 ?
C25 N2 Zn1 N1 179.2(5) . . . . ?
C28 N2 Zn1 N1 -3.6(4) . . . . ?
C25 N2 Zn1 O4 -103.0(6) . . . 4_545 ?
C28 N2 Zn1 O4 74.2(5) . . . 4_545 ?
C25 N2 Zn1 C17 -85.6(6) . . . 4_545 ?
C28 N2 Zn1 C17 91.6(4) . . . 4_545 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.059

# Attachment 'complex2.cif'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 704344'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C47 H41 N3 O10 Zn2'
_chemical_formula_sum            'C47 H41 N3 O10 Zn2'
_chemical_formula_weight         938.57

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  'C -2yc'

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

_cell_length_a                   33.894(5)
_cell_length_b                   21.734(5)
_cell_length_c                   20.420(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 124.565(5)
_cell_angle_gamma                90.000
_cell_volume                     12387(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12247
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            34589
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         26.14
_reflns_number_total             12247
_reflns_number_gt                7212
_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    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
After caculation by elemental microanalysis, TGA and single crystal X-ray
diffraction studies, there is really one DMF molecule in the asymmetric unit.
;

_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)+(0.1744P)²+47.4506P] 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         12247
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.3086
_refine_ls_wR_factor_gt          0.2704
_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
C1 C 0.3806(2) 0.0816(4) -0.1769(4) 0.053(2) Uani 1 1 d . . .
H1 H 0.4122 0.0938 -0.1408 0.064 Uiso 1 1 calc R . .
C2 C 0.3429(2) 0.1108(3) -0.1781(4) 0.0474(17) Uani 1 1 d . . .
C3 C 0.2965(3) 0.0910(4) -0.2301(5) 0.059(2) Uani 1 1 d . . .
H3 H 0.2720 0.1104 -0.2300 0.070 Uiso 1 1 calc R . .
C4 C 0.2855(3) 0.0437(4) -0.2815(5) 0.062(2) Uani 1 1 d . . .
H4 H 0.2540 0.0303 -0.3153 0.074 Uiso 1 1 calc R . .
C5 C 0.2831(2) -0.0687(3) -0.3915(4) 0.0493(18) Uani 1 1 d . . .
H5 H 0.2520 -0.0621 -0.4061 0.059 Uiso 1 1 calc R . .
C6 C 0.2931(2) -0.1138(3) -0.4284(4) 0.0456(17) Uani 1 1 d . . .
H6 H 0.2681 -0.1376 -0.4683 0.055 Uiso 1 1 calc R . .
C7 C 0.3393(2) -0.1242(3) -0.4072(4) 0.0423(16) Uani 1 1 d . . .
C8 C 0.3771(2) -0.0898(3) -0.3461(4) 0.0516(19) Uani 1 1 d . . .
H8 H 0.4083 -0.0971 -0.3306 0.062 Uiso 1 1 calc R . .
C9 C 0.4037(3) -0.0028(4) -0.2397(6) 0.074(3) Uani 1 1 d . . .
C10 C 0.3697(2) 0.0349(4) -0.2298(5) 0.055(2) Uani 1 1 d . . .
C11 C 0.3219(3) 0.0154(3) -0.2831(4) 0.0505(19) Uani 1 1 d . . .
C12 C 0.3208(2) -0.0339(3) -0.3326(4) 0.0475(18) Uani 1 1 d . . .
C13 C 0.3681(2) -0.0456(4) -0.3092(4) 0.0512(19) Uani 1 1 d . . .
C14 C 0.4301(4) 0.0380(5) -0.2641(8) 0.130(6) Uani 1 1 d . . .
H14A H 0.4512 0.0131 -0.2703 0.196 Uiso 1 1 calc R . .
H14B H 0.4485 0.0685 -0.2238 0.196 Uiso 1 1 calc R . .
H14C H 0.4073 0.0580 -0.3136 0.196 Uiso 1 1 calc R . .
C15 C 0.4380(3) -0.0410(5) -0.1645(6) 0.111(5) Uani 1 1 d . . .
H15A H 0.4591 -0.0644 -0.1721 0.167 Uiso 1 1 calc R . .
H15B H 0.4197 -0.0684 -0.1546 0.167 Uiso 1 1 calc R . .
H15C H 0.4565 -0.0139 -0.1198 0.167 Uiso 1 1 calc R . .
C16 C 0.3534(3) 0.1620(3) -0.1217(4) 0.0428(16) Uani 1 1 d . . .
C17 C 0.3484(2) -0.1722(3) -0.4494(4) 0.0368(14) Uani 1 1 d . . .
C18 C 0.3403(2) 0.4087(3) -0.2251(4) 0.0491(18) Uani 1 1 d . . .
H18 H 0.3087 0.4000 -0.2436 0.059 Uiso 1 1 calc R . .
C19 C 0.3780(3) 0.3772(3) -0.1589(4) 0.0529(19) Uani 1 1 d . . .
C20 C 0.4246(3) 0.3914(4) -0.1306(5) 0.083(3) Uani 1 1 d . . .
H20 H 0.4494 0.3702 -0.0868 0.100 Uiso 1 1 calc R . .
C21 C 0.4353(3) 0.4353(5) -0.1648(6) 0.099(4) Uani 1 1 d . . .
H21 H 0.4671 0.4443 -0.1445 0.119 Uiso 1 1 calc R . .
C22 C 0.4364(3) 0.5490(5) -0.2702(5) 0.082(3) Uani 1 1 d . . .
H22 H 0.4678 0.5390 -0.2298 0.098 Uiso 1 1 calc R . .
C23 C 0.4275(3) 0.5953(4) -0.3221(5) 0.065(2) Uani 1 1 d . . .
H23 H 0.4528 0.6170 -0.3166 0.078 Uiso 1 1 calc R . .
C24 C 0.3803(2) 0.6104(3) -0.3837(4) 0.0424(16) Uani 1 1 d . . .
C25 C 0.3425(2) 0.5769(3) -0.3912(4) 0.0430(16) Uani 1 1 d . . .
H25 H 0.3110 0.5860 -0.4321 0.052 Uiso 1 1 calc R . .
C26 C 0.3164(2) 0.4913(4) -0.3346(4) 0.054(2) Uani 1 1 d . . .
C27 C 0.3502(2) 0.4519(4) -0.2619(4) 0.053(2) Uani 1 1 d . . .
C28 C 0.3984(3) 0.4671(4) -0.2309(5) 0.069(3) Uani 1 1 d . . .
C29 C 0.3990(2) 0.5169(4) -0.2774(5) 0.059(2) Uani 1 1 d . . .
C30 C 0.3518(2) 0.5312(3) -0.3385(4) 0.0470(17) Uani 1 1 d . . .
C31 C 0.2841(3) 0.5301(5) -0.3204(7) 0.090(4) Uani 1 1 d . . .
H31A H 0.2622 0.5036 -0.3183 0.136 Uiso 1 1 calc R . .
H31B H 0.2664 0.5590 -0.3631 0.136 Uiso 1 1 calc R . .
H31C H 0.3035 0.5519 -0.2710 0.136 Uiso 1 1 calc R . .
C32 C 0.2870(4) 0.4524(5) -0.4091(5) 0.094(4) Uani 1 1 d . . .
H32A H 0.2649 0.4277 -0.4055 0.141 Uiso 1 1 calc R . .
H32B H 0.3080 0.4262 -0.4141 0.141 Uiso 1 1 calc R . .
H32C H 0.2697 0.4788 -0.4547 0.141 Uiso 1 1 calc R . .
C33 C 0.3672(3) 0.3296(3) -0.1174(4) 0.0438(16) Uani 1 1 d . . .
C34 C 0.3707(2) 0.6619(3) -0.4394(4) 0.0375(15) Uani 1 1 d . . .
C35 C 0.2083(2) 0.2360(4) -0.1406(5) 0.060(2) Uani 1 1 d . . .
H35 H 0.2232 0.2119 -0.0949 0.073 Uiso 1 1 calc R . .
C36 C 0.1590(3) 0.2356(4) -0.1903(5) 0.064(2) Uani 1 1 d . . .
H36 H 0.1415 0.2110 -0.1783 0.077 Uiso 1 1 calc R . .
C37 C 0.1361(2) 0.2711(3) -0.2565(4) 0.0432(17) Uani 1 1 d . . .
C38 C 0.1643(2) 0.3058(5) -0.2699(5) 0.074(3) Uani 1 1 d . . .
H38 H 0.1502 0.3316 -0.3139 0.088 Uiso 1 1 calc R . .
C39 C 0.2133(2) 0.3029(4) -0.2189(4) 0.062(2) Uani 1 1 d . . .
H39 H 0.2316 0.3262 -0.2305 0.074 Uiso 1 1 calc R . .
C40 C 0.0834(3) 0.2720(3) -0.3093(4) 0.0438(16) Uiso 1 1 d . . .
C41 C 0.0554(4) 0.2648(4) -0.2823(6) 0.074(3) Uiso 1 1 d . . .
H41 H 0.0694 0.2600 -0.2281 0.089 Uiso 1 1 calc R . .
C42 C 0.0061(4) 0.2646(4) -0.3347(6) 0.074(3) Uiso 1 1 d . . .
H42 H -0.0121 0.2592 -0.3142 0.089 Uiso 1 1 calc R . .
C43 C 0.0100(3) 0.2836(4) -0.4373(6) 0.075(3) Uiso 1 1 d . . .
H43 H -0.0053 0.2939 -0.4907 0.090 Uiso 1 1 calc R . .
C44 C 0.0599(4) 0.2820(5) -0.3897(6) 0.082(3) Uiso 1 1 d . . .
H44 H 0.0772 0.2877 -0.4120 0.098 Uiso 1 1 calc R . .
N1 N 0.23544(17) 0.2688(2) -0.1547(3) 0.0344(12) Uani 1 1 d . . .
N2 N -0.01622(19) 0.2715(2) -0.4110(3) 0.0365(12) Uiso 1 1 d . . .
O1 O 0.39679(18) 0.1711(2) -0.0657(3) 0.0567(14) Uani 1 1 d . . .
O2 O 0.31879(17) 0.1915(2) -0.1327(3) 0.0543(13) Uani 1 1 d . . .
O3 O 0.31319(16) -0.2035(2) -0.5012(3) 0.0456(11) Uani 1 1 d . . .
O4 O 0.39018(17) -0.1774(2) -0.4308(3) 0.0517(13) Uani 1 1 d . . .
O5 O 0.32493(17) 0.3208(2) -0.1411(3) 0.0502(12) Uani 1 1 d . . .
O6 O 0.40275(17) 0.3011(2) -0.0619(3) 0.0577(14) Uani 1 1 d . . .
O7 O 0.32876(16) 0.6685(2) -0.4990(3) 0.0461(12) Uani 1 1 d . . .
O8 O 0.40571(17) 0.6953(2) -0.4207(3) 0.0529(13) Uani 1 1 d . . .
OW1 O 0.3878(10) -0.0183(11) -0.0116(15) 0.400(13) Uiso 1 1 d . . .
Zn1 Zn 0.41102(2) 0.23565(3) 0.01605(4) 0.0267(2) Uani 1 1 d . . .
Zn2 Zn 0.30824(2) 0.26428(3) -0.08144(4) 0.0265(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.372(9) . ?
C1 C2 1.412(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(10) . ?
C2 C16 1.491(9) . ?
C3 C4 1.364(10) . ?
C3 H3 0.9300 . ?
C4 C11 1.395(9) . ?
C4 H4 0.9300 . ?
C5 C12 1.381(9) . ?
C5 C6 1.389(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(9) . ?
C7 C17 1.492(8) . ?
C8 C13 1.359(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.520(10) . ?
C9 C14 1.530(14) . ?
C9 C15 1.541(14) . ?
C9 C13 1.547(10) . ?
C10 C11 1.409(10) . ?
C11 C12 1.458(9) . ?
C12 C13 1.412(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.242(8) . ?
C16 O1 1.265(8) . ?
C17 O4 1.246(7) . ?
C17 O3 1.254(7) . ?
C18 C27 1.360(9) . ?
C18 C19 1.403(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(10) . ?
C19 C33 1.508(9) . ?
C20 C21 1.348(11) . ?
C20 H20 0.9300 . ?
C21 C28 1.397(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(10) . ?
C22 C29 1.380(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(9) . ?
C24 C34 1.495(8) . ?
C25 C30 1.363(9) . ?
C25 H25 0.9300 . ?
C26 C32 1.516(12) . ?
C26 C30 1.518(9) . ?
C26 C27 1.523(9) . ?
C26 C31 1.535(12) . ?
C27 C28 1.415(10) . ?
C28 C29 1.446(10) . ?
C29 C30 1.395(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O5 1.239(8) . ?
C33 O6 1.254(8) . ?
C34 O7 1.248(8) . ?
C34 O8 1.252(8) . ?
C35 N1 1.317(9) . ?
C35 C36 1.378(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.354(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.360(10) . ?
C37 C40 1.474(10) . ?
C38 C39 1.372(9) . ?
C38 H38 0.9300 . ?
C39 N1 1.309(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.350(11) . ?
C40 C44 1.376(12) . ?
C41 C42 1.380(13) . ?
C41 H41 0.9300 . ?
C42 N2 1.297(11) . ?
C42 H42 0.9300 . ?
C43 N2 1.301(10) . ?
C43 C44 1.393(13) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
N1 Zn2 2.037(5) . ?
N2 Zn1 2.039(5) 8_455 ?
O1 Zn1 2.018(5) . ?
O2 Zn2 2.037(5) . ?
O3 Zn2 2.036(4) 6 ?
O4 Zn1 2.038(4) 6 ?
O5 Zn2 2.023(4) . ?
O6 Zn1 2.031(5) . ?
O7 Zn2 2.030(4) 6_565 ?
O8 Zn1 2.054(4) 6_565 ?
Zn1 O4 2.038(4) 6_556 ?
Zn1 N2 2.039(5) 8_556 ?
Zn1 O8 2.054(4) 6_566 ?
Zn1 Zn2 2.9354(10) . ?
Zn2 O7 2.030(4) 6_566 ?
Zn2 O3 2.036(4) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C2 118.8(6) . . ?
C10 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 C16 119.7(6) . . ?
C1 C2 C16 120.3(6) . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C11 119.5(7) . . ?
C3 C4 H4 120.2 . . ?
C11 C4 H4 120.2 . . ?
C12 C5 C6 118.0(6) . . ?
C12 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 121.6(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.6(6) . . ?
C6 C7 C17 119.9(6) . . ?
C8 C7 C17 120.5(6) . . ?
C13 C8 C7 119.6(6) . . ?
C13 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C14 111.1(8) . . ?
C10 C9 C15 110.9(8) . . ?
C14 C9 C15 112.8(9) . . ?
C10 C9 C13 100.9(6) . . ?
C14 C9 C13 110.3(8) . . ?
C15 C9 C13 110.2(8) . . ?
C1 C10 C11 120.6(6) . . ?
C1 C10 C9 128.2(7) . . ?
C11 C10 C9 111.2(6) . . ?
C4 C11 C10 119.5(6) . . ?
C4 C11 C12 131.6(6) . . ?
C10 C11 C12 108.9(6) . . ?
C5 C12 C13 120.5(6) . . ?
C5 C12 C11 130.8(6) . . ?
C13 C12 C11 108.6(6) . . ?
C8 C13 C12 120.6(6) . . ?
C8 C13 C9 129.1(6) . . ?
C12 C13 C9 110.4(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O1 125.2(6) . . ?
O2 C16 C2 117.4(6) . . ?
O1 C16 C2 117.4(6) . . ?
O4 C17 O3 125.5(6) . . ?
O4 C17 C7 117.2(6) . . ?
O3 C17 C7 117.3(6) . . ?
C27 C18 C19 119.6(6) . . ?
C27 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 C33 120.4(6) . . ?
C18 C19 C33 119.7(6) . . ?
C21 C20 C19 121.6(7) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C28 119.7(8) . . ?
C20 C21 H21 120.1 . . ?
C28 C21 H21 120.1 . . ?
C23 C22 C29 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C29 C22 H22 119.9 . . ?
C22 C23 C24 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 C34 120.2(6) . . ?
C25 C24 C34 120.9(6) . . ?
C30 C25 C24 120.2(6) . . ?
C30 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C32 C26 C30 110.8(7) . . ?
C32 C26 C27 111.5(7) . . ?
C30 C26 C27 101.1(5) . . ?
C32 C26 C31 111.2(8) . . ?
C30 C26 C31 111.6(7) . . ?
C27 C26 C31 110.3(7) . . ?
C18 C27 C28 119.9(6) . . ?
C18 C27 C26 130.0(6) . . ?
C28 C27 C26 110.1(6) . . ?
C21 C28 C27 119.3(7) . . ?
C21 C28 C29 131.8(7) . . ?
C27 C28 C29 108.9(6) . . ?
C22 C29 C30 120.0(6) . . ?
C22 C29 C28 131.4(7) . . ?
C30 C29 C28 108.5(6) . . ?
C25 C30 C29 120.2(6) . . ?
C25 C30 C26 128.3(6) . . ?
C29 C30 C26 111.4(6) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 O6 125.5(6) . . ?
O5 C33 C19 118.9(6) . . ?
O6 C33 C19 115.6(6) . . ?
O7 C34 O8 126.1(6) . . ?
O7 C34 C24 117.7(6) . . ?
O8 C34 C24 116.2(6) . . ?
N1 C35 C36 123.2(7) . . ?
N1 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 116.5(6) . . ?
C36 C37 C40 120.6(6) . . ?
C38 C37 C40 122.9(6) . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
N1 C39 C38 123.0(7) . . ?
N1 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C41 C40 C44 116.2(8) . . ?
C41 C40 C37 122.8(7) . . ?
C44 C40 C37 121.0(7) . . ?
C40 C41 C42 120.3(9) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N2 C42 C41 123.8(9) . . ?
N2 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
N2 C43 C44 123.4(9) . . ?
N2 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C40 C44 C43 119.2(9) . . ?
C40 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C39 N1 C35 116.8(6) . . ?
C39 N1 Zn2 122.0(4) . . ?
C35 N1 Zn2 121.2(4) . . ?
C42 N2 C43 116.7(8) . . ?
C42 N2 Zn1 120.6(6) . 8_455 ?
C43 N2 Zn1 122.7(6) . 8_455 ?
C16 O1 Zn1 117.8(4) . . ?
C16 O2 Zn2 137.1(5) . . ?
C17 O3 Zn2 129.5(4) . 6 ?
C17 O4 Zn1 124.8(4) . 6 ?
C33 O5 Zn2 121.0(4) . . ?
C33 O6 Zn1 133.6(4) . . ?
C34 O7 Zn2 123.8(4) . 6_565 ?
C34 O8 Zn1 129.6(4) . 6_565 ?
O1 Zn1 O6 88.7(2) . . ?
O1 Zn1 O4 90.9(2) . 6_556 ?
O6 Zn1 O4 156.5(2) . 6_556 ?
O1 Zn1 N2 100.0(2) . 8_556 ?
O6 Zn1 N2 101.4(2) . 8_556 ?
O4 Zn1 N2 101.8(2) 6_556 8_556 ?
O1 Zn1 O8 164.4(2) . 6_566 ?
O6 Zn1 O8 87.6(2) . 6_566 ?
O4 Zn1 O8 86.5(2) 6_556 6_566 ?
N2 Zn1 O8 95.6(2) 8_556 6_566 ?
O1 Zn1 Zn2 87.23(15) . . ?
O6 Zn1 Zn2 74.76(14) . . ?
O4 Zn1 Zn2 81.75(13) 6_556 . ?
N2 Zn1 Zn2 171.79(14) 8_556 . ?
O8 Zn1 Zn2 77.16(13) 6_566 . ?
O5 Zn2 O7 88.9(2) . 6_566 ?
O5 Zn2 O3 162.68(19) . 6_556 ?
O7 Zn2 O3 88.1(2) 6_566 6_556 ?
O5 Zn2 N1 99.5(2) . . ?
O7 Zn2 N1 106.05(19) 6_566 . ?
O3 Zn2 N1 97.75(19) 6_556 . ?
O5 Zn2 O2 88.4(2) . . ?
O7 Zn2 O2 155.11(19) 6_566 . ?
O3 Zn2 O2 87.2(2) 6_556 . ?
N1 Zn2 O2 98.8(2) . . ?
O5 Zn2 Zn1 84.68(14) . . ?
O7 Zn2 Zn1 82.75(13) 6_566 . ?
O3 Zn2 Zn1 78.02(13) 6_556 . ?
N1 Zn2 Zn1 170.24(14) . . ?
O2 Zn2 Zn1 72.37(14) . . ?

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
C10 C1 C2 C3 2.2(12) . . . . ?
C10 C1 C2 C16 -179.7(7) . . . . ?
C1 C2 C3 C4 -0.6(13) . . . . ?
C16 C2 C3 C4 -178.8(8) . . . . ?
C2 C3 C4 C11 -1.4(14) . . . . ?
C12 C5 C6 C7 0.2(12) . . . . ?
C5 C6 C7 C8 1.6(11) . . . . ?
C5 C6 C7 C17 -178.7(7) . . . . ?
C6 C7 C8 C13 -1.5(12) . . . . ?
C17 C7 C8 C13 178.9(7) . . . . ?
C2 C1 C10 C11 -1.6(13) . . . . ?
C2 C1 C10 C9 179.7(9) . . . . ?
C14 C9 C10 C1 -62.4(13) . . . . ?
C15 C9 C10 C1 64.0(13) . . . . ?
C13 C9 C10 C1 -179.3(9) . . . . ?
C14 C9 C10 C11 118.9(9) . . . . ?
C15 C9 C10 C11 -114.7(8) . . . . ?
C13 C9 C10 C11 2.0(10) . . . . ?
C3 C4 C11 C10 2.0(13) . . . . ?
C3 C4 C11 C12 -177.7(8) . . . . ?
C1 C10 C11 C4 -0.4(13) . . . . ?
C9 C10 C11 C4 178.5(8) . . . . ?
C1 C10 C11 C12 179.3(8) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C6 C5 C12 C13 -2.1(12) . . . . ?
C6 C5 C12 C11 -179.1(8) . . . . ?
C4 C11 C12 C5 -2.2(16) . . . . ?
C10 C11 C12 C5 178.1(8) . . . . ?
C4 C11 C12 C13 -179.5(9) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C7 C8 C13 C12 -0.5(12) . . . . ?
C7 C8 C13 C9 178.9(8) . . . . ?
C5 C12 C13 C8 2.3(13) . . . . ?
C11 C12 C13 C8 179.9(8) . . . . ?
C5 C12 C13 C9 -177.2(8) . . . . ?
C11 C12 C13 C9 0.5(10) . . . . ?
C10 C9 C13 C8 179.2(9) . . . . ?
C14 C9 C13 C8 61.6(13) . . . . ?
C15 C9 C13 C8 -63.6(12) . . . . ?
C10 C9 C13 C12 -1.4(10) . . . . ?
C14 C9 C13 C12 -119.0(9) . . . . ?
C15 C9 C13 C12 115.8(8) . . . . ?
C3 C2 C16 O2 -11.6(11) . . . . ?
C1 C2 C16 O2 170.3(7) . . . . ?
C3 C2 C16 O1 167.2(7) . . . . ?
C1 C2 C16 O1 -11.0(11) . . . . ?
C6 C7 C17 O4 176.3(7) . . . . ?
C8 C7 C17 O4 -4.0(10) . . . . ?
C6 C7 C17 O3 -3.0(10) . . . . ?
C8 C7 C17 O3 176.6(7) . . . . ?
C27 C18 C19 C20 1.6(13) . . . . ?
C27 C18 C19 C33 179.4(7) . . . . ?
C18 C19 C20 C21 0.2(16) . . . . ?
C33 C19 C20 C21 -177.6(10) . . . . ?
C19 C20 C21 C28 -0.4(19) . . . . ?
C29 C22 C23 C24 -0.7(16) . . . . ?
C22 C23 C24 C25 -0.2(13) . . . . ?
C22 C23 C24 C34 178.8(8) . . . . ?
C23 C24 C25 C30 0.8(11) . . . . ?
C34 C24 C25 C30 -178.2(6) . . . . ?
C19 C18 C27 C28 -3.2(13) . . . . ?
C19 C18 C27 C26 178.8(8) . . . . ?
C32 C26 C27 C18 -65.6(12) . . . . ?
C30 C26 C27 C18 176.7(9) . . . . ?
C31 C26 C27 C18 58.6(12) . . . . ?
C32 C26 C27 C28 116.3(9) . . . . ?
C30 C26 C27 C28 -1.4(10) . . . . ?
C31 C26 C27 C28 -119.6(8) . . . . ?
C20 C21 C28 C27 -1.2(18) . . . . ?
C20 C21 C28 C29 177.6(11) . . . . ?
C18 C27 C28 C21 3.0(15) . . . . ?
C26 C27 C28 C21 -178.6(10) . . . . ?
C18 C27 C28 C29 -176.1(8) . . . . ?
C26 C27 C28 C29 2.3(11) . . . . ?
C23 C22 C29 C30 0.9(16) . . . . ?
C23 C22 C29 C28 -179.4(10) . . . . ?
C21 C28 C29 C22 -1(2) . . . . ?
C27 C28 C29 C22 178.1(11) . . . . ?
C21 C28 C29 C30 178.9(12) . . . . ?
C27 C28 C29 C30 -2.2(11) . . . . ?
C24 C25 C30 C29 -0.6(12) . . . . ?
C24 C25 C30 C26 177.9(8) . . . . ?
C22 C29 C30 C25 -0.3(14) . . . . ?
C28 C29 C30 C25 180.0(8) . . . . ?
C22 C29 C30 C26 -179.0(9) . . . . ?
C28 C29 C30 C26 1.3(11) . . . . ?
C32 C26 C30 C25 63.2(11) . . . . ?
C27 C26 C30 C25 -178.5(8) . . . . ?
C31 C26 C30 C25 -61.3(11) . . . . ?
C32 C26 C30 C29 -118.2(8) . . . . ?
C27 C26 C30 C29 0.1(9) . . . . ?
C31 C26 C30 C29 117.3(8) . . . . ?
C20 C19 C33 O5 175.2(9) . . . . ?
C18 C19 C33 O5 -2.5(11) . . . . ?
C20 C19 C33 O6 -6.4(12) . . . . ?
C18 C19 C33 O6 175.9(7) . . . . ?
C23 C24 C34 O7 171.1(7) . . . . ?
C25 C24 C34 O7 -9.9(10) . . . . ?
C23 C24 C34 O8 -10.1(10) . . . . ?
C25 C24 C34 O8 168.8(7) . . . . ?
N1 C35 C36 C37 -1.3(15) . . . . ?
C35 C36 C37 C38 0.0(14) . . . . ?
C35 C36 C37 C40 -178.8(8) . . . . ?
C36 C37 C38 C39 1.5(14) . . . . ?
C40 C37 C38 C39 -179.7(8) . . . . ?
C37 C38 C39 N1 -1.9(15) . . . . ?
C36 C37 C40 C41 32.3(12) . . . . ?
C38 C37 C40 C41 -146.4(9) . . . . ?
C36 C37 C40 C44 -149.4(9) . . . . ?
C38 C37 C40 C44 31.9(12) . . . . ?
C44 C40 C41 C42 3.2(13) . . . . ?
C37 C40 C41 C42 -178.4(7) . . . . ?
C40 C41 C42 N2 -0.5(14) . . . . ?
C41 C40 C44 C43 -0.5(13) . . . . ?
C37 C40 C44 C43 -178.9(8) . . . . ?
N2 C43 C44 C40 -5.4(15) . . . . ?
C38 C39 N1 C35 0.6(13) . . . . ?
C38 C39 N1 Zn2 178.8(7) . . . . ?
C36 C35 N1 C39 1.0(13) . . . . ?
C36 C35 N1 Zn2 -177.2(7) . . . . ?
C41 C42 N2 C43 -5.1(13) . . . . ?
C41 C42 N2 Zn1 175.7(7) . . . 8_455 ?
C44 C43 N2 C42 8.0(13) . . . . ?
C44 C43 N2 Zn1 -172.8(7) . . . 8_455 ?
O2 C16 O1 Zn1 3.4(10) . . . . ?
C2 C16 O1 Zn1 -175.2(5) . . . . ?
O1 C16 O2 Zn2 2.5(12) . . . . ?
C2 C16 O2 Zn2 -178.8(5) . . . . ?
O4 C17 O3 Zn2 -8.4(10) . . . 6 ?
C7 C17 O3 Zn2 170.8(4) . . . 6 ?
O3 C17 O4 Zn1 3.0(10) . . . 6 ?
C7 C17 O4 Zn1 -176.3(4) . . . 6 ?
O6 C33 O5 Zn2 8.2(11) . . . . ?
C19 C33 O5 Zn2 -173.6(5) . . . . ?
O5 C33 O6 Zn1 -4.0(12) . . . . ?
C19 C33 O6 Zn1 177.7(5) . . . . ?
O8 C34 O7 Zn2 1.1(10) . . . 6_565 ?
C24 C34 O7 Zn2 179.7(4) . . . 6_565 ?
O7 C34 O8 Zn1 -8.7(10) . . . 6_565 ?
C24 C34 O8 Zn1 172.7(4) . . . 6_565 ?
C16 O1 Zn1 O6 -79.5(5) . . . . ?
C16 O1 Zn1 O4 77.0(5) . . . 6_556 ?
C16 O1 Zn1 N2 179.1(5) . . . 8_556 ?
C16 O1 Zn1 O8 -3.3(12) . . . 6_566 ?
C16 O1 Zn1 Zn2 -4.7(5) . . . . ?
C33 O6 Zn1 O1 86.5(7) . . . . ?
C33 O6 Zn1 O4 -2.7(11) . . . 6_556 ?
C33 O6 Zn1 N2 -173.5(7) . . . 8_556 ?
C33 O6 Zn1 O8 -78.3(7) . . . 6_566 ?
C33 O6 Zn1 Zn2 -1.0(7) . . . . ?
C33 O5 Zn2 O7 76.4(6) . . . 6_566 ?
C33 O5 Zn2 O3 -3.8(11) . . . 6_556 ?
C33 O5 Zn2 N1 -177.5(6) . . . . ?
C33 O5 Zn2 O2 -78.9(6) . . . . ?
C33 O5 Zn2 Zn1 -6.4(5) . . . . ?
C39 N1 Zn2 O5 -1.0(6) . . . . ?
C35 N1 Zn2 O5 177.0(6) . . . . ?
C39 N1 Zn2 O7 90.6(6) . . . 6_566 ?
C35 N1 Zn2 O7 -91.3(6) . . . 6_566 ?
C39 N1 Zn2 O3 -179.1(6) . . . 6_556 ?
C35 N1 Zn2 O3 -1.1(6) . . . 6_556 ?
C39 N1 Zn2 O2 -90.8(6) . . . . ?
C35 N1 Zn2 O2 87.2(6) . . . . ?
C39 N1 Zn2 Zn1 -115.5(9) . . . . ?
C35 N1 Zn2 Zn1 62.5(12) . . . . ?
C16 O2 Zn2 O5 80.2(7) . . . . ?
C16 O2 Zn2 O7 -3.7(11) . . . 6_566 ?
C16 O2 Zn2 O3 -83.1(7) . . . 6_556 ?
C16 O2 Zn2 N1 179.5(7) . . . . ?
C16 O2 Zn2 Zn1 -4.7(7) . . . . ?
O1 Zn1 Zn2 O5 -86.3(2) . . . . ?
O6 Zn1 Zn2 O5 3.0(2) . . . . ?
O4 Zn1 Zn2 O5 -177.7(2) 6_556 . . . ?
N2 Zn1 Zn2 O5 66.0(11) 8_556 . . . ?
O8 Zn1 Zn2 O5 94.1(2) 6_566 . . . ?
O1 Zn1 Zn2 O7 -175.9(2) . . . 6_566 ?
O6 Zn1 Zn2 O7 -86.6(2) . . . 6_566 ?
O4 Zn1 Zn2 O7 92.7(2) 6_556 . . 6_566 ?
N2 Zn1 Zn2 O7 -23.6(11) 8_556 . . 6_566 ?
O8 Zn1 Zn2 O7 4.5(2) 6_566 . . 6_566 ?
O1 Zn1 Zn2 O3 94.5(2) . . . 6_556 ?
O6 Zn1 Zn2 O3 -176.2(2) . . . 6_556 ?
O4 Zn1 Zn2 O3 3.2(2) 6_556 . . 6_556 ?
N2 Zn1 Zn2 O3 -113.2(11) 8_556 . . 6_556 ?
O8 Zn1 Zn2 O3 -85.1(2) 6_566 . . 6_556 ?
O1 Zn1 Zn2 N1 29.4(9) . . . . ?
O6 Zn1 Zn2 N1 118.7(9) . . . . ?
O4 Zn1 Zn2 N1 -62.0(9) 6_556 . . . ?
N2 Zn1 Zn2 N1 -178.3(13) 8_556 . . . ?
O8 Zn1 Zn2 N1 -150.2(9) 6_566 . . . ?
O1 Zn1 Zn2 O2 3.6(2) . . . . ?
O6 Zn1 Zn2 O2 93.0(2) . . . . ?
O4 Zn1 Zn2 O2 -87.7(2) 6_556 . . . ?
N2 Zn1 Zn2 O2 155.9(11) 8_556 . . . ?
O8 Zn1 Zn2 O2 -176.0(2) 6_566 . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.14
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.192

# Attachment 'complex3.cif'

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 704345'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C49 H41 N5 O11 Zn2'
_chemical_formula_sum            'C49 H41 N5 O11 Zn2'
_chemical_formula_weight         1006.61

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  'C -2yc'

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

_cell_length_a                   32.5852(15)
_cell_length_b                   20.8089(9)
_cell_length_c                   16.3201(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.5590(10)
_cell_angle_gamma                90.00
_cell_volume                     9983.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4144
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27395
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         26.02
_reflns_number_total             9796
_reflns_number_gt                6507
_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    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
To keep anisotropic thermal parameters of some atoms in two uncoordinated
DMF molecules were restrained using shelxl instructions to bond distances
and angles and to atomic temperature factors such as
dfix 1.00 0.02 o10 h10a
dfix 1.00 0.02 o10 h10b
dfix 1.55 0.02 h10a h10b
isor 0.002 0.002 c47 c48
dfix 1.25 0.02 n6 c51
eadp c50 o12 c51 n6
eadp c52 c53 n7 o13 c54.
;

_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)+(0.1149P)²+44.4035P] 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         9796
_refine_ls_number_parameters     643
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.2160
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.205939(17) 0.25207(2) 0.41889(3) 0.01368(17) Uani 1 1 d . . .
Zn2 Zn 0.524977(17) 0.75078(2) 0.34844(3) 0.01289(16) Uani 1 1 d . . .
O1 O 0.23920(12) 0.31930(18) 0.3827(3) 0.0336(9) Uani 1 1 d . . .
O2 O 0.30558(12) 0.31687(17) 0.5059(2) 0.0303(8) Uani 1 1 d . . .
O3 O 0.48562(11) 0.67054(15) 0.3299(2) 0.0220(7) Uani 1 1 d . . .
O4 O 0.43380(11) 0.69532(15) 0.1900(2) 0.0207(7) Uani 1 1 d . . .
O5 O 0.23531(12) 0.18629(18) 0.3688(3) 0.0340(9) Uani 1 1 d . . .
O6 O 0.30038(13) 0.18226(18) 0.4950(3) 0.0344(9) Uani 1 1 d . . .
O7 O 0.47243(11) -0.19223(15) 0.3393(2) 0.0218(7) Uani 1 1 d . . .
O8 O 0.44873(11) -0.17276(15) 0.1909(2) 0.0199(7) Uani 1 1 d . . .
O9 O 0.62325(12) 0.76746(18) 0.8284(2) 0.0293(8) Uani 1 1 d . . .
O10 O 0.14431(11) 0.26092(15) 0.3184(2) 0.0210(7) Uani 1 1 d D . .
H10A H 0.1166(17) 0.237(3) 0.313(5) 0.080 Uiso 1 1 d D . .
H10B H 0.142(2) 0.257(3) 0.255(2) 0.080 Uiso 1 1 d D . .
O11 O 0.3616(4) 0.3751(4) 0.1576(6) 0.060(3) Uani 0.50 1 d P . .
O12 O 0.4823(5) -0.2699(9) 0.6814(11) 0.0392(18) Uani 0.25 1 d P . .
O13 O 0.4850(6) -0.1497(9) 0.6273(14) 0.056(3) Uani 0.25 1 d P . .
N1 N 0.68650(16) 0.7633(3) 0.8098(3) 0.0396(12) Uani 1 1 d . . .
N2 N 0.69782(17) 0.7660(3) 0.9026(3) 0.0406(12) Uani 1 1 d . . .
N3 N 0.56226(14) 0.75484(17) 0.4852(3) 0.0186(8) Uani 1 1 d . . .
N4 N 0.64562(17) 0.7653(3) 1.1564(3) 0.0398(12) Uani 1 1 d . . .
N5 N 0.2959(4) 0.4123(5) 0.0601(6) 0.048(3) Uani 0.50 1 d P . .
N6 N 0.5000 0.3679(7) 0.2500 0.0392(18) Uani 0.50 2 d SPD . .
N7 N 0.5000 -0.0710(7) 0.7500 0.056(3) Uani 0.50 2 d SP . .
C1 C 0.34320(17) 0.4049(2) 0.4304(4) 0.0267(11) Uani 1 1 d . . .
H1 H 0.3625 0.3864 0.4856 0.080 Uiso 1 1 calc . . .
C2 C 0.29733(17) 0.3877(2) 0.3875(3) 0.0238(11) Uani 1 1 d . . .
C3 C 0.26824(18) 0.4168(3) 0.3067(4) 0.0333(13) Uani 1 1 d . . .
H3 H 0.2377 0.4053 0.2796 0.080 Uiso 1 1 calc . . .
C4 C 0.28415(17) 0.4626(3) 0.2661(4) 0.0310(12) Uani 1 1 d . . .
H4 H 0.2645 0.4825 0.2124 0.080 Uiso 1 1 calc . . .
C5 C 0.34188(17) 0.5633(2) 0.2052(4) 0.0291(12) Uani 1 1 d . . .
H5 H 0.3120 0.5618 0.1607 0.080 Uiso 1 1 calc . . .
C6 C 0.37346(17) 0.6052(2) 0.1971(4) 0.0270(11) Uani 1 1 d . . .
H6 H 0.3652 0.6301 0.1450 0.080 Uiso 1 1 calc . . .
C7 C 0.41754(16) 0.6099(2) 0.2671(3) 0.0209(10) Uani 1 1 d . . .
C8 C 0.43171(17) 0.5692(2) 0.3429(4) 0.0256(11) Uani 1 1 d . . .
H8 H 0.4612 0.5716 0.3888 0.080 Uiso 1 1 calc . . .
C9 C 0.40770(18) 0.4754(3) 0.4209(4) 0.0316(13) Uani 1 1 d . . .
C10 C 0.35950(17) 0.4501(2) 0.3897(3) 0.0250(11) Uani 1 1 d . . .
C11 C 0.33019(17) 0.4782(2) 0.3074(4) 0.0255(11) Uani 1 1 d . . .
C12 C 0.35595(16) 0.5244(2) 0.2804(4) 0.0243(11) Uani 1 1 d . . .
C13 C 0.40067(17) 0.5254(2) 0.3478(4) 0.0249(11) Uani 1 1 d . . .
C14 C 0.4265(2) 0.5042(4) 0.5155(4) 0.058(2) Uani 1 1 d . . .
H14A H 0.4296 0.4711 0.5588 0.080 Uiso 1 1 calc . . .
H14B H 0.4061 0.5368 0.5176 0.080 Uiso 1 1 calc . . .
H14C H 0.4558 0.5229 0.5300 0.080 Uiso 1 1 calc . . .
C15 C 0.4386(2) 0.4206(3) 0.4160(5) 0.0531(19) Uani 1 1 d . . .
H15A H 0.4421 0.3889 0.4614 0.080 Uiso 1 1 calc . . .
H15B H 0.4678 0.4378 0.4268 0.080 Uiso 1 1 calc . . .
H15C H 0.4249 0.4012 0.3570 0.080 Uiso 1 1 calc . . .
C16 C 0.27907(16) 0.3376(2) 0.4285(3) 0.0222(10) Uani 1 1 d . . .
C17 C 0.44833(16) 0.6619(2) 0.2623(3) 0.0194(10) Uani 1 1 d . . .
C18 C 0.33335(18) 0.0841(3) 0.4273(4) 0.0293(12) Uani 1 1 d . . .
H18 H 0.3465 0.0898 0.4899 0.080 Uiso 1 1 calc . . .
C19 C 0.29451(17) 0.1186(2) 0.3724(3) 0.0251(11) Uani 1 1 d . . .
C20 C 0.27511(19) 0.1101(3) 0.2791(4) 0.0343(13) Uani 1 1 d . . .
H20 H 0.2492 0.1332 0.2424 0.080 Uiso 1 1 calc . . .
C21 C 0.2943(2) 0.0673(3) 0.2401(4) 0.0360(13) Uani 1 1 d . . .
H21 H 0.2814 0.0618 0.1774 0.080 Uiso 1 1 calc . . .
C22 C 0.35216(18) -0.0432(3) 0.1913(3) 0.0304(12) Uani 1 1 d . . .
H22 H 0.3279 -0.0306 0.1376 0.080 Uiso 1 1 calc . . .
C23 C 0.38231(18) -0.0900(2) 0.1912(3) 0.0277(11) Uani 1 1 d . . .
H23 H 0.3786 -0.1083 0.1364 0.080 Uiso 1 1 calc . . .
C24 C 0.41806(16) -0.1101(2) 0.2713(3) 0.0190(10) Uani 1 1 d . . .
C25 C 0.42465(17) -0.0827(2) 0.3539(3) 0.0256(11) Uani 1 1 d . . .
H25 H 0.4486 -0.0960 0.4076 0.080 Uiso 1 1 calc . . .
C26 C 0.39400(19) -0.0001(3) 0.4358(4) 0.0324(13) Uani 1 1 d . . .
C27 C 0.35222(17) 0.0417(2) 0.3888(3) 0.0269(11) Uani 1 1 d . . .
C28 C 0.33256(17) 0.0332(2) 0.2950(4) 0.0265(11) Uani 1 1 d . . .
C29 C 0.35895(17) -0.0155(2) 0.2739(3) 0.0241(11) Uani 1 1 d . . .
C30 C 0.39510(17) -0.0352(2) 0.3547(3) 0.0248(11) Uani 1 1 d . . .
C31 C 0.3873(2) -0.0474(3) 0.5009(4) 0.0506(18) Uani 1 1 d . . .
H31A H 0.4138 -0.0741 0.5288 0.080 Uiso 1 1 calc . . .
H31B H 0.3612 -0.0738 0.4677 0.080 Uiso 1 1 calc . . .
H31C H 0.3828 -0.0239 0.5470 0.080 Uiso 1 1 calc . . .
C32 C 0.4365(2) 0.0405(3) 0.4860(4) 0.0493(18) Uani 1 1 d . . .
H32A H 0.4625 0.0129 0.5139 0.080 Uiso 1 1 calc . . .
H32B H 0.4330 0.0655 0.5320 0.080 Uiso 1 1 calc . . .
H32C H 0.4408 0.0687 0.4438 0.080 Uiso 1 1 calc . . .
C33 C 0.27496(17) 0.1661(2) 0.4157(4) 0.0245(11) Uani 1 1 d . . .
C34 C 0.44885(15) -0.1625(2) 0.2673(3) 0.0153(9) Uani 1 1 d . . .
C35 C 0.64254(18) 0.7641(3) 0.7694(4) 0.0268(11) Uani 1 1 d . . .
C36 C 0.66001(18) 0.7674(3) 0.9098(3) 0.0297(12) Uani 1 1 d . . .
C37 C 0.54258(17) 0.7604(3) 0.5419(4) 0.0282(12) Uani 1 1 d . . .
H37 H 0.5110 0.7626 0.5176 0.080 Uiso 1 1 calc . . .
C38 C 0.56737(19) 0.7632(3) 0.6356(4) 0.0290(12) Uani 1 1 d . . .
H38 H 0.5526 0.7664 0.6732 0.080 Uiso 1 1 calc . . .
C39 C 0.61407(18) 0.7613(2) 0.6719(3) 0.0237(11) Uani 1 1 d . . .
C40 C 0.63475(18) 0.7558(3) 0.6134(4) 0.0303(12) Uani 1 1 d . . .
H40 H 0.6663 0.7540 0.6360 0.080 Uiso 1 1 calc . . .
C41 C 0.60769(17) 0.7530(2) 0.5212(4) 0.0256(11) Uani 1 1 d . . .
H41 H 0.6217 0.7497 0.4823 0.080 Uiso 1 1 calc . . .
C42 C 0.6092(2) 0.7700(3) 1.0761(4) 0.0411(15) Uani 1 1 d . . .
H42 H 0.5806 0.7724 1.0758 0.080 Uiso 1 1 calc . . .
C43 C 0.6116(2) 0.7713(3) 0.9926(4) 0.0370(13) Uani 1 1 d . . .
H43 H 0.5855 0.7746 0.9383 0.080 Uiso 1 1 calc . . .
C44 C 0.65393(19) 0.7677(3) 0.9934(4) 0.0296(12) Uani 1 1 d . . .
C45 C 0.6926(2) 0.7631(3) 1.0770(4) 0.0398(15) Uani 1 1 d . . .
H45 H 0.7216 0.7606 1.0794 0.080 Uiso 1 1 calc . . .
C46 C 0.6864(2) 0.7622(3) 1.1553(4) 0.0420(15) Uani 1 1 d . . .
H46 H 0.7121 0.7594 1.2105 0.080 Uiso 1 1 calc . . .
C47 C 0.3259(6) 0.3851(7) 0.1341(11) 0.059(4) Uani 0.50 1 d PU . .
H47 H 0.3141 0.3717 0.1739 0.080 Uiso 0.50 1 calc P . .
C48 C 0.3110(7) 0.4345(10) -0.0018(15) 0.095(6) Uani 0.50 1 d PU . .
H48A H 0.2859 0.4526 -0.0533 0.080 Uiso 0.50 1 calc P . .
H48B H 0.3238 0.3996 -0.0214 0.080 Uiso 0.50 1 calc P . .
H48C H 0.3338 0.4670 0.0261 0.080 Uiso 0.50 1 calc P . .
C49 C 0.2497(7) 0.4147(7) 0.0349(8) 0.072(6) Uani 0.50 1 d P . .
H49A H 0.2350 0.4374 -0.0215 0.080 Uiso 0.50 1 calc P . .
H49B H 0.2442 0.4365 0.0810 0.080 Uiso 0.50 1 calc P . .
H49C H 0.2379 0.3718 0.0278 0.080 Uiso 0.50 1 calc P . .
C50 C 0.4706(4) 0.3306(7) 0.1815(8) 0.0392(18) Uani 0.50 1 d P . .
C51 C 0.4893(6) 0.4282(9) 0.2448(18) 0.0392(18) Uani 0.25 1 d PD . .
C52 C 0.5000 -0.0024(9) 0.7500 0.056(3) Uani 0.50 2 d SP . .
C53 C 0.5026(10) -0.1000(13) 0.670(2) 0.056(3) Uani 0.25 1 d P . .
C54 C 0.4531(10) -0.0843(13) 0.753(2) 0.056(3) Uani 0.25 1 d P . .


_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 O10 1.979(3) . ?
Zn1 O1 2.008(3) . ?
Zn1 O2 2.026(3) 7_556 ?
Zn1 O5 2.034(3) . ?
Zn1 O6 2.034(3) 7_556 ?
Zn1 Zn1 2.9499(10) 7_556 ?
Zn2 N3 2.030(4) . ?
Zn2 O7 2.034(3) 1_565 ?
Zn2 O8 2.038(3) 2_665 ?
Zn2 O3 2.047(3) . ?
Zn2 O4 2.063(3) 2_655 ?
Zn2 Zn2 2.9088(10) 2_655 ?
O1 C16 1.246(6) . ?
O2 C16 1.259(6) . ?
O2 Zn1 2.026(3) 7_556 ?
O3 C17 1.253(6) . ?
O4 C17 1.272(6) . ?
O4 Zn2 2.063(3) 2_655 ?
O5 C33 1.257(6) . ?
O6 C33 1.244(6) . ?
O6 Zn1 2.034(3) 7_556 ?
O7 C34 1.255(5) . ?
O7 Zn2 2.034(3) 1_545 ?
O8 C34 1.263(5) . ?
O8 Zn2 2.038(3) 2_645 ?
O9 C36 1.352(6) . ?
O9 C35 1.360(6) . ?
O10 H10A 1.00(2) . ?
O10 H10B 1.00(2) . ?
O11 C47 1.076(17) . ?
O12 C50 1.32(2) 6_556 ?
O13 C53 1.24(3) . ?
N1 C35 1.293(7) . ?
N1 N2 1.397(6) . ?
N2 C36 1.287(7) . ?
N3 C41 1.337(7) . ?
N3 C37 1.340(6) . ?
N4 C42 1.339(8) . ?
N4 C46 1.340(8) . ?
N5 C47 1.310(19) . ?
N5 C49 1.38(2) . ?
N5 C48 1.38(2) . ?
N6 C51 1.295(16) . ?
N6 C51 1.295(16) 2_655 ?
N6 C50 1.358(14) . ?
N6 C50 1.358(14) 2_655 ?
N7 C52 1.43(2) . ?
N7 C53 1.48(3) 2_656 ?
N7 C53 1.48(3) . ?
N7 C54 1.57(3) 2_656 ?
N7 C54 1.57(3) . ?
C1 C10 1.382(6) . ?
C1 C2 1.396(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 C16 1.495(6) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C11 1.392(7) . ?
C4 H4 0.9300 . ?
C5 C12 1.374(7) . ?
C5 C6 1.398(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(7) . ?
C7 C17 1.501(6) . ?
C8 C13 1.391(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.518(9) . ?
C9 C10 1.521(7) . ?
C9 C13 1.522(7) . ?
C9 C15 1.544(8) . ?
C10 C11 1.398(7) . ?
C11 C12 1.463(7) . ?
C12 C13 1.397(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 C27 1.372(7) . ?
C18 C19 1.393(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(7) . ?
C19 C33 1.507(6) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 C28 1.377(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(7) . ?
C22 C29 1.393(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(7) . ?
C24 C34 1.501(6) . ?
C25 C30 1.383(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.516(7) . ?
C26 C32 1.526(9) . ?
C26 C30 1.526(7) . ?
C26 C31 1.530(8) . ?
C27 C28 1.393(7) . ?
C28 C29 1.462(7) . ?
C29 C30 1.399(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 C39 1.456(7) . ?
C36 C44 1.461(7) . ?
C37 C38 1.388(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(7) . ?
C40 C41 1.378(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.398(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.405(8) . ?
C45 C46 1.375(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O12 1.32(2) 6 ?
C51 C51 0.64(3) 2_655 ?
C53 C54 1.49(4) 2_656 ?
C54 C53 1.49(4) 2_656 ?

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
O10 Zn1 O1 100.06(14) . . ?
O10 Zn1 O2 100.44(14) . 7_556 ?
O1 Zn1 O2 159.42(15) . 7_556 ?
O10 Zn1 O5 102.39(14) . . ?
O1 Zn1 O5 86.74(17) . . ?
O2 Zn1 O5 90.56(16) 7_556 . ?
O10 Zn1 O6 98.12(14) . 7_556 ?
O1 Zn1 O6 87.92(16) . 7_556 ?
O2 Zn1 O6 87.49(17) 7_556 7_556 ?
O5 Zn1 O6 159.40(15) . 7_556 ?
O10 Zn1 Zn1 173.48(10) . 7_556 ?
O1 Zn1 Zn1 81.05(11) . 7_556 ?
O2 Zn1 Zn1 78.38(10) 7_556 7_556 ?
O5 Zn1 Zn1 84.06(11) . 7_556 ?
O6 Zn1 Zn1 75.46(11) 7_556 7_556 ?
N3 Zn2 O7 98.18(14) . 1_565 ?
N3 Zn2 O8 100.39(14) . 2_665 ?
O7 Zn2 O8 88.66(13) 1_565 2_665 ?
N3 Zn2 O3 103.66(14) . . ?
O7 Zn2 O3 90.63(13) 1_565 . ?
O8 Zn2 O3 155.79(14) 2_665 . ?
N3 Zn2 O4 101.41(14) . 2_655 ?
O7 Zn2 O4 160.28(14) 1_565 2_655 ?
O8 Zn2 O4 85.62(12) 2_665 2_655 ?
O3 Zn2 O4 86.97(12) . 2_655 ?
N3 Zn2 Zn2 176.63(11) . 2_655 ?
O7 Zn2 Zn2 82.33(9) 1_565 2_655 ?
O8 Zn2 Zn2 76.28(9) 2_665 2_655 ?
O3 Zn2 Zn2 79.65(10) . 2_655 ?
O4 Zn2 Zn2 77.98(10) 2_655 2_655 ?
C16 O1 Zn1 126.3(3) . . ?
C16 O2 Zn1 128.6(3) . 7_556 ?
C17 O3 Zn2 123.7(3) . . ?
C17 O4 Zn2 123.9(3) . 2_655 ?
C33 O5 Zn1 121.2(3) . . ?
C33 O6 Zn1 132.8(3) . 7_556 ?
C34 O7 Zn2 120.9(3) . 1_545 ?
C34 O8 Zn2 128.4(3) . 2_645 ?
C36 O9 C35 102.3(4) . . ?
Zn1 O10 H10A 125(4) . . ?
Zn1 O10 H10B 117(4) . . ?
H10A O10 H10B 102(3) . . ?
C35 N1 N2 105.6(4) . . ?
C36 N2 N1 106.5(5) . . ?
C41 N3 C37 117.9(4) . . ?
C41 N3 Zn2 120.4(3) . . ?
C37 N3 Zn2 121.7(3) . . ?
C42 N4 C46 117.2(5) . . ?
C47 N5 C49 125.0(12) . . ?
C47 N5 C48 117.4(15) . . ?
C49 N5 C48 117.2(13) . . ?
C51 N6 C51 28.6(16) . 2_655 ?
C51 N6 C50 115.2(13) . . ?
C51 N6 C50 132.9(14) 2_655 . ?
C51 N6 C50 132.9(14) . 2_655 ?
C51 N6 C50 115.2(13) 2_655 2_655 ?
C50 N6 C50 110.4(15) . 2_655 ?
C52 N7 C53 114.0(13) . 2_656 ?
C52 N7 C53 114.0(13) . . ?
C53 N7 C53 132(3) 2_656 . ?
C52 N7 C54 100.1(11) . 2_656 ?
C53 N7 C54 112.4(16) 2_656 2_656 ?
C53 N7 C54 58.4(16) . 2_656 ?
C52 N7 C54 100.1(11) . . ?
C53 N7 C54 58.4(16) 2_656 . ?
C53 N7 C54 112.4(16) . . ?
C54 N7 C54 160(2) 2_656 . ?
C10 C1 C2 118.9(5) . . ?
C10 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 C16 119.2(4) . . ?
C1 C2 C16 120.1(4) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C11 118.5(5) . . ?
C3 C4 H4 120.7 . . ?
C11 C4 H4 120.7 . . ?
C12 C5 C6 118.5(5) . . ?
C12 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 C17 118.7(4) . . ?
C8 C7 C17 120.6(4) . . ?
C13 C8 C7 118.5(5) . . ?
C13 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C14 C9 C10 112.5(5) . . ?
C14 C9 C13 112.6(5) . . ?
C10 C9 C13 101.0(4) . . ?
C14 C9 C15 110.9(6) . . ?
C10 C9 C15 109.2(5) . . ?
C13 C9 C15 110.2(5) . . ?
C1 C10 C11 120.2(5) . . ?
C1 C10 C9 129.1(5) . . ?
C11 C10 C9 110.8(4) . . ?
C4 C11 C10 120.9(5) . . ?
C4 C11 C12 130.3(5) . . ?
C10 C11 C12 108.8(4) . . ?
C5 C12 C13 121.9(4) . . ?
C5 C12 C11 130.0(5) . . ?
C13 C12 C11 108.1(4) . . ?
C8 C13 C12 120.1(5) . . ?
C8 C13 C9 128.8(5) . . ?
C12 C13 C9 111.1(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 O2 125.7(4) . . ?
O1 C16 C2 117.3(4) . . ?
O2 C16 C2 117.0(4) . . ?
O3 C17 O4 124.7(4) . . ?
O3 C17 C7 118.2(4) . . ?
O4 C17 C7 117.0(4) . . ?
C27 C18 C19 119.9(5) . . ?
C27 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 C33 120.9(5) . . ?
C18 C19 C33 119.1(5) . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C28 C21 C20 119.5(5) . . ?
C28 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C29 118.5(5) . . ?
C23 C22 H22 120.8 . . ?
C29 C22 H22 120.8 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 C34 118.8(4) . . ?
C25 C24 C34 120.9(4) . . ?
C30 C25 C24 119.0(5) . . ?
C30 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C32 111.3(5) . . ?
C27 C26 C30 100.8(4) . . ?
C32 C26 C30 112.1(5) . . ?
C27 C26 C31 110.8(5) . . ?
C32 C26 C31 110.6(5) . . ?
C30 C26 C31 111.0(5) . . ?
C18 C27 C28 120.0(5) . . ?
C18 C27 C26 128.2(5) . . ?
C28 C27 C26 111.7(4) . . ?
C21 C28 C27 120.5(4) . . ?
C21 C28 C29 131.5(5) . . ?
C27 C28 C29 108.0(4) . . ?
C22 C29 C30 120.5(4) . . ?
C22 C29 C28 130.6(5) . . ?
C30 C29 C28 108.8(4) . . ?
C25 C30 C29 120.4(5) . . ?
C25 C30 C26 128.9(5) . . ?
C29 C30 C26 110.6(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 O5 126.3(4) . . ?
O6 C33 C19 116.0(4) . . ?
O5 C33 C19 117.7(5) . . ?
O7 C34 O8 125.4(4) . . ?
O7 C34 C24 117.9(4) . . ?
O8 C34 C24 116.7(4) . . ?
N1 C35 O9 112.8(5) . . ?
N1 C35 C39 126.9(5) . . ?
O9 C35 C39 120.3(5) . . ?
N2 C36 O9 112.8(5) . . ?
N2 C36 C44 127.3(5) . . ?
O9 C36 C44 119.9(5) . . ?
N3 C37 C38 122.7(5) . . ?
N3 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 118.7(5) . . ?
C38 C39 C35 122.3(5) . . ?
C40 C39 C35 119.0(5) . . ?
C41 C40 C39 118.8(5) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N3 C41 C40 123.0(5) . . ?
N3 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N4 C42 C43 123.8(5) . . ?
N4 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C44 C43 C42 117.9(5) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C44 C45 119.2(5) . . ?
C43 C44 C36 122.0(5) . . ?
C45 C44 C36 118.7(5) . . ?
C46 C45 C44 118.3(5) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
N4 C46 C45 123.7(6) . . ?
N4 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
O11 C47 N5 132.3(17) . . ?
O11 C47 H47 113.8 . . ?
N5 C47 H47 113.8 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O12 C50 N6 116.5(13) 6 . ?
C51 C51 N6 75.7(8) 2_655 . ?
O13 C53 N7 130(2) . . ?
O13 C53 C54 135(3) . 2_656 ?
N7 C53 C54 63.8(17) . 2_656 ?
C53 C54 N7 57.8(14) 2_656 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O4 1.00(2) 1.84(2) 2.839(4) 177(6) 4_545
O10 H10B N4 1.00(2) 1.68(2) 2.664(6) 167(6) 3_444

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.137

# Attachment 'complex4.cif'

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 704346'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C48 H38 N4 O8 Zn2'
_chemical_formula_sum            'C48 H38 N4 O8 Zn2'
_chemical_formula_weight         929.56

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   pbcn
_symmetry_space_group_name_Hall  'p -2n2ab'

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

_cell_length_a                   20.621(5)
_cell_length_b                   11.347(5)
_cell_length_c                   20.071(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4696(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4664
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27080
_diffrn_reflns_av_R_equivalents  0.1831
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.17
_reflns_number_total             4664
_reflns_number_gt                2039
_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    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0748P)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         4664
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6420(3) -0.0912(5) 0.1560(3) 0.0510(17) Uani 1 1 d . . .
H1 H 0.6532 -0.1316 0.1174 0.061 Uiso 1 1 calc R . .
C2 C 0.5927(3) -0.0070(5) 0.1550(3) 0.0451(16) Uani 1 1 d . . .
C3 C 0.5760(3) 0.0519(5) 0.2126(3) 0.0472(16) Uani 1 1 d . . .
H3 H 0.5430 0.1076 0.2112 0.057 Uiso 1 1 calc R . .
C4 C 0.6069(3) 0.0304(5) 0.2719(3) 0.0477(17) Uani 1 1 d . . .
H4 H 0.5950 0.0704 0.3105 0.057 Uiso 1 1 calc R . .
C5 C 0.7022(3) -0.0523(5) 0.3928(3) 0.0490(17) Uani 1 1 d . . .
H5 H 0.6733 0.0039 0.4089 0.059 Uiso 1 1 calc R . .
C6 C 0.7492(3) -0.0991(5) 0.4339(3) 0.0509(16) Uani 1 1 d . . .
H6 H 0.7522 -0.0741 0.4779 0.061 Uiso 1 1 calc R . .
C7 C 0.7924(3) -0.1844(5) 0.4095(3) 0.0454(16) Uani 1 1 d . . .
C8 C 0.7878(3) -0.2215(5) 0.3437(3) 0.0531(17) Uani 1 1 d . . .
H8 H 0.8164 -0.2779 0.3273 0.064 Uiso 1 1 calc R . .
C9 C 0.7280(3) -0.2008(6) 0.2296(3) 0.0575(19) Uani 1 1 d . . .
C10 C 0.6738(3) -0.1137(5) 0.2150(3) 0.0492(17) Uani 1 1 d . . .
C11 C 0.6559(3) -0.0522(5) 0.2730(3) 0.0441(16) Uani 1 1 d . . .
C12 C 0.6985(3) -0.0898(5) 0.3274(3) 0.0456(16) Uani 1 1 d . . .
C13 C 0.7409(3) -0.1743(5) 0.3029(3) 0.0507(17) Uani 1 1 d . . .
C14 C 0.7044(4) -0.3285(6) 0.2201(4) 0.095(3) Uani 1 1 d . . .
H14A H 0.7394 -0.3820 0.2292 0.142 Uiso 1 1 calc R . .
H14B H 0.6899 -0.3392 0.1750 0.142 Uiso 1 1 calc R . .
H14C H 0.6692 -0.3439 0.2501 0.142 Uiso 1 1 calc R . .
C15 C 0.7872(4) -0.1783(7) 0.1855(3) 0.088(3) Uani 1 1 d . . .
H15A H 0.8203 -0.2352 0.1955 0.132 Uiso 1 1 calc R . .
H15B H 0.8036 -0.1005 0.1939 0.132 Uiso 1 1 calc R . .
H15C H 0.7750 -0.1849 0.1395 0.132 Uiso 1 1 calc R . .
C16 C 0.5575(3) 0.0183(6) 0.0922(3) 0.0531(18) Uani 1 1 d . . .
C17 C 0.8467(3) -0.2276(6) 0.4532(4) 0.0539(18) Uani 1 1 d . . .
C18 C 0.4965(4) 0.3559(7) -0.0549(3) 0.071(2) Uani 1 1 d . . .
H18 H 0.4542 0.3842 -0.0560 0.085 Uiso 1 1 calc R . .
C19 C 0.5798(4) 0.2475(10) -0.0366(5) 0.107(3) Uani 1 1 d . . .
H19 H 0.6062 0.1855 -0.0231 0.128 Uiso 1 1 calc R . .
C20 C 0.5991(6) 0.3455(13) -0.0678(6) 0.143(5) Uani 1 1 d . . .
H20 H 0.6418 0.3637 -0.0788 0.172 Uiso 1 1 calc R . .
C22 C 0.5466(6) 0.5267(9) -0.1142(4) 0.149(5) Uani 1 1 d . . .
H22A H 0.5901 0.5593 -0.1146 0.178 Uiso 1 1 calc R . .
H22B H 0.5192 0.5799 -0.0889 0.178 Uiso 1 1 calc R . .
C23 C 0.5219(5) 0.5205(8) -0.1844(4) 0.090(3) Uani 1 1 d . . .
C24 C 0.5125(6) 0.4152(9) -0.2170(4) 0.127(4) Uani 1 1 d . . .
H24 H 0.5223 0.3445 -0.1959 0.153 Uiso 1 1 calc R . .
C25 C 0.5140(7) 0.6183(9) -0.2180(4) 0.167(6) Uani 1 1 d . . .
H25 H 0.5272 0.6893 -0.1993 0.200 Uiso 1 1 calc R . .
N1 N 0.5138(3) 0.2552(5) -0.0281(3) 0.0649(16) Uani 1 1 d . . .
N2 N 0.5481(5) 0.4128(7) -0.0807(3) 0.097(3) Uani 1 1 d . . .
O1 O 0.5773(2) -0.0245(4) 0.0377(2) 0.0600(13) Uani 1 1 d . . .
O2 O 0.5086(2) 0.0848(4) 0.0946(2) 0.0663(14) Uani 1 1 d . . .
O3 O 0.8869(2) -0.2980(4) 0.4250(2) 0.0525(12) Uani 1 1 d . . .
O4 O 0.8514(2) -0.1973(5) 0.5118(2) 0.0834(17) Uani 1 1 d . . .
Zn1 Zn 0.45656(3) 0.14527(6) 0.02111(3) 0.0443(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.378(8) . ?
C1 C2 1.394(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(7) . ?
C2 C16 1.483(8) . ?
C3 C4 1.371(8) . ?
C3 H3 0.9300 . ?
C4 C11 1.379(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(8) . ?
C5 C12 1.381(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(8) . ?
C7 C17 1.504(8) . ?
C8 C13 1.376(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.521(8) . ?
C9 C15 1.529(9) . ?
C9 C13 1.526(8) . ?
C9 C14 1.540(9) . ?
C10 C11 1.407(8) . ?
C11 C12 1.465(7) . ?
C12 C13 1.388(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.261(7) . ?
C16 O1 1.265(7) . ?
C17 O4 1.229(7) . ?
C17 O3 1.283(7) . ?
C18 N1 1.312(9) . ?
C18 N2 1.348(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.337(13) . ?
C19 N1 1.375(9) . ?
C19 H19 0.9300 . ?
C20 N2 1.326(13) . ?
C20 H20 0.9300 . ?
C22 N2 1.456(11) . ?
C22 C23 1.501(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.309(11) . ?
C23 C24 1.375(11) . ?
C24 C24 1.422(16) 4_654 ?
C24 H24 0.9300 . ?
C25 C25 1.407(18) 4_654 ?
C25 H25 0.9300 . ?
N1 Zn1 1.981(6) . ?
O1 Zn1 1.938(4) 5_655 ?
O2 Zn1 1.948(4) . ?
O3 Zn1 1.910(4) 6_656 ?
Zn1 O3 1.910(4) 6_566 ?
Zn1 O1 1.938(4) 5_655 ?

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
C10 C1 C2 119.1(6) . . ?
C10 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C16 119.8(6) . . ?
C1 C2 C16 120.1(6) . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C11 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C11 C4 H4 120.8 . . ?
C6 C5 C12 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
C12 C5 H5 120.4 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 C17 120.3(6) . . ?
C6 C7 C17 119.7(6) . . ?
C13 C8 C7 119.7(6) . . ?
C13 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C15 111.6(6) . . ?
C10 C9 C13 100.6(5) . . ?
C15 C9 C13 112.6(6) . . ?
C10 C9 C14 110.8(6) . . ?
C15 C9 C14 109.8(6) . . ?
C13 C9 C14 111.1(6) . . ?
C1 C10 C11 119.6(5) . . ?
C1 C10 C9 129.5(6) . . ?
C11 C10 C9 110.9(5) . . ?
C4 C11 C10 121.1(5) . . ?
C4 C11 C12 130.5(6) . . ?
C10 C11 C12 108.4(5) . . ?
C5 C12 C13 121.0(6) . . ?
C5 C12 C11 130.6(6) . . ?
C13 C12 C11 108.4(5) . . ?
C8 C13 C12 120.1(6) . . ?
C8 C13 C9 128.3(6) . . ?
C12 C13 C9 111.6(5) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O1 121.4(6) . . ?
O2 C16 C2 118.4(6) . . ?
O1 C16 C2 120.2(6) . . ?
O4 C17 O3 123.0(6) . . ?
O4 C17 C7 121.7(7) . . ?
O3 C17 C7 115.3(6) . . ?
N1 C18 N2 111.2(8) . . ?
N1 C18 H18 124.4 . . ?
N2 C18 H18 124.4 . . ?
C20 C19 N1 107.4(10) . . ?
C20 C19 H19 126.3 . . ?
N1 C19 H19 126.3 . . ?
N2 C20 C19 109.6(10) . . ?
N2 C20 H20 125.2 . . ?
C19 C20 H20 125.2 . . ?
N2 C22 C23 113.5(7) . . ?
N2 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C25 C23 C24 118.3(8) . . ?
C25 C23 C22 119.1(8) . . ?
C24 C23 C22 122.4(8) . . ?
C23 C24 C24 119.6(5) . 4_654 ?
C23 C24 H24 120.2 . . ?
C24 C24 H24 120.2 4_654 . ?
C23 C25 C25 121.4(6) . 4_654 ?
C23 C25 H25 119.3 . . ?
C25 C25 H25 119.3 4_654 . ?
C18 N1 C19 105.9(7) . . ?
C18 N1 Zn1 126.3(6) . . ?
C19 N1 Zn1 127.7(6) . . ?
C20 N2 C18 105.9(8) . . ?
C20 N2 C22 128.2(11) . . ?
C18 N2 C22 125.9(11) . . ?
C16 O1 Zn1 133.0(5) . 5_655 ?
C16 O2 Zn1 128.5(4) . . ?
C17 O3 Zn1 116.5(4) . 6_656 ?
O3 Zn1 O1 108.16(19) 6_566 5_655 ?
O3 Zn1 O2 95.98(19) 6_566 . ?
O1 Zn1 O2 114.2(2) 5_655 . ?
O3 Zn1 N1 121.2(2) 6_566 . ?
O1 Zn1 N1 110.9(2) 5_655 . ?
O2 Zn1 N1 105.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -0.5(9) . . . . ?
C10 C1 C2 C16 -179.7(6) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C16 C2 C3 C4 179.4(6) . . . . ?
C2 C3 C4 C11 0.3(10) . . . . ?
C12 C5 C6 C7 -0.4(9) . . . . ?
C5 C6 C7 C8 0.2(10) . . . . ?
C5 C6 C7 C17 175.1(6) . . . . ?
C6 C7 C8 C13 -0.1(10) . . . . ?
C17 C7 C8 C13 -175.0(6) . . . . ?
C2 C1 C10 C11 0.3(10) . . . . ?
C2 C1 C10 C9 179.3(6) . . . . ?
C15 C9 C10 C1 57.9(9) . . . . ?
C13 C9 C10 C1 177.7(7) . . . . ?
C14 C9 C10 C1 -64.7(9) . . . . ?
C15 C9 C10 C11 -123.0(6) . . . . ?
C13 C9 C10 C11 -3.3(7) . . . . ?
C14 C9 C10 C11 114.3(7) . . . . ?
C3 C4 C11 C10 -0.5(9) . . . . ?
C3 C4 C11 C12 177.4(6) . . . . ?
C1 C10 C11 C4 0.2(10) . . . . ?
C9 C10 C11 C4 -179.0(6) . . . . ?
C1 C10 C11 C12 -178.1(6) . . . . ?
C9 C10 C11 C12 2.7(7) . . . . ?
C6 C5 C12 C13 0.5(10) . . . . ?
C6 C5 C12 C11 -177.2(6) . . . . ?
C4 C11 C12 C5 -1.0(12) . . . . ?
C10 C11 C12 C5 177.1(7) . . . . ?
C4 C11 C12 C13 -178.9(7) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C7 C8 C13 C12 0.2(10) . . . . ?
C7 C8 C13 C9 179.1(6) . . . . ?
C5 C12 C13 C8 -0.4(10) . . . . ?
C11 C12 C13 C8 177.7(6) . . . . ?
C5 C12 C13 C9 -179.5(6) . . . . ?
C11 C12 C13 C9 -1.4(8) . . . . ?
C10 C9 C13 C8 -176.2(6) . . . . ?
C15 C9 C13 C8 -57.3(9) . . . . ?
C14 C9 C13 C8 66.4(9) . . . . ?
C10 C9 C13 C12 2.8(7) . . . . ?
C15 C9 C13 C12 121.7(6) . . . . ?
C14 C9 C13 C12 -114.6(6) . . . . ?
C3 C2 C16 O2 -7.1(10) . . . . ?
C1 C2 C16 O2 172.1(6) . . . . ?
C3 C2 C16 O1 171.6(6) . . . . ?
C1 C2 C16 O1 -9.2(10) . . . . ?
C8 C7 C17 O4 -179.1(7) . . . . ?
C6 C7 C17 O4 6.0(10) . . . . ?
C8 C7 C17 O3 0.5(9) . . . . ?
C6 C7 C17 O3 -174.4(6) . . . . ?
N1 C19 C20 N2 -1.5(13) . . . . ?
N2 C22 C23 C25 175.2(12) . . . . ?
N2 C22 C23 C24 -10.5(16) . . . . ?
C25 C23 C24 C24 -7(2) . . . 4_654 ?
C22 C23 C24 C24 178.6(12) . . . 4_654 ?
C24 C23 C25 C25 11(3) . . . 4_654 ?
C22 C23 C25 C25 -174.7(16) . . . 4_654 ?
N2 C18 N1 C19 0.5(8) . . . . ?
N2 C18 N1 Zn1 175.8(5) . . . . ?
C20 C19 N1 C18 0.6(10) . . . . ?
C20 C19 N1 Zn1 -174.6(7) . . . . ?
C19 C20 N2 C18 1.8(13) . . . . ?
C19 C20 N2 C22 -179.7(8) . . . . ?
N1 C18 N2 C20 -1.4(10) . . . . ?
N1 C18 N2 C22 -179.9(7) . . . . ?
C23 C22 N2 C20 104.5(13) . . . . ?
C23 C22 N2 C18 -77.4(12) . . . . ?
O2 C16 O1 Zn1 -71.6(9) . . . 5_655 ?
C2 C16 O1 Zn1 109.8(6) . . . 5_655 ?
O1 C16 O2 Zn1 -4.2(10) . . . . ?
C2 C16 O2 Zn1 174.5(4) . . . . ?
O4 C17 O3 Zn1 -0.5(9) . . . 6_656 ?
C7 C17 O3 Zn1 180.0(4) . . . 6_656 ?
C16 O2 Zn1 O3 167.7(6) . . . 6_566 ?
C16 O2 Zn1 O1 54.7(6) . . . 5_655 ?
C16 O2 Zn1 N1 -67.5(6) . . . . ?
C18 N1 Zn1 O3 -34.1(7) . . . 6_566 ?
C19 N1 Zn1 O3 140.2(6) . . . 6_566 ?
C18 N1 Zn1 O1 94.3(6) . . . 5_655 ?
C19 N1 Zn1 O1 -91.4(7) . . . 5_655 ?
C18 N1 Zn1 O2 -141.4(6) . . . . ?
C19 N1 Zn1 O2 32.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.17
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.089


