# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Miao Du'
_publ_contact_author_email       DUMIAO@PUBLIC.TPT.TJ.CN

_publ_section_title              
;
Multifarious Zn(II) and Cd(II)coordination
frameworks constructed by a versatile
trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene tecton and
various benzenedicarboxyl ligands
;
loop_
_publ_author_name
'Miao Du'
'Cheng-Peng Li'
'Qian Yu'
'Zhi-Hui Zhang'

# Attachment 'B912001G.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 737262'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 N4 O6 Zn'
_chemical_formula_weight         629.95

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                   10.241(3)
_cell_length_b                   10.613(3)
_cell_length_c                   15.096(4)
_cell_angle_alpha                108.329(3)
_cell_angle_beta                 107.359(3)
_cell_angle_gamma                96.187(3)
_cell_volume                     1449.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3030
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.19

_exptl_crystal_description       PRISM
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.807
_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  'APEX II 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            7913
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5067
_reflns_number_gt                4262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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)+(0.0790P)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         5067
_refine_ls_number_parameters     534
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.184
_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 0.12518(3) 0.35826(3) 0.45779(2) 0.03569(11) Uani 1 1 d . . .
N1 N 0.0491(7) 0.3920(6) 0.3200(3) 0.0428(9) Uani 0.539(7) 1 d PGDU A 1
C1 C -0.0068(7) 0.2800(5) 0.2312(4) 0.0474(15) Uani 0.539(7) 1 d PGDU A 1
H1A H -0.0039 0.1928 0.2316 0.057 Uiso 0.539(7) 1 calc PR A 1
C2 C -0.0670(6) 0.2982(4) 0.1418(3) 0.0582(19) Uani 0.539(7) 1 d PGDU A 1
H2A H -0.1044 0.2232 0.0823 0.070 Uiso 0.539(7) 1 calc PR A 1
C3 C -0.0713(3) 0.4284(5) 0.1412(3) 0.0436(15) Uani 0.539(7) 1 d PGDU A 1
C4 C -0.0154(6) 0.5404(4) 0.2300(3) 0.0526(17) Uani 0.539(7) 1 d PGDU A 1
H4A H -0.0182 0.6275 0.2296 0.063 Uiso 0.539(7) 1 calc PR A 1
C5 C 0.0448(7) 0.5222(5) 0.3194(3) 0.059(2) Uani 0.539(7) 1 d PGDU A 1
H5C H 0.0822 0.5971 0.3789 0.071 Uiso 0.539(7) 1 calc PR A 1
C6 C -0.1334(5) 0.4554(7) 0.0499(3) 0.0542(17) Uani 0.539(7) 1 d PDU A 1
H6C H -0.1346 0.5461 0.0591 0.065 Uiso 0.539(7) 1 calc PR A 1
C7 C -0.1869(6) 0.3711(7) -0.0417(3) 0.0586(17) Uani 0.539(7) 1 d PDU A 1
H7A H -0.1893 0.2796 -0.0518 0.070 Uiso 0.539(7) 1 calc PR A 1
C8 C -0.2438(5) 0.4033(6) -0.1310(3) 0.0479(17) Uani 0.539(7) 1 d PGDU A 1
C9 C -0.2714(8) 0.5309(6) -0.1235(4) 0.056(2) Uani 0.539(7) 1 d PGDU A 1
H9A H -0.2537 0.5969 -0.0612 0.067 Uiso 0.539(7) 1 calc PR A 1
C10 C -0.3254(11) 0.5599(7) -0.2092(6) 0.062(2) Uani 0.539(7) 1 d PGDU A 1
H10A H -0.3438 0.6453 -0.2042 0.074 Uiso 0.539(7) 1 calc PR A 1
C11 C -0.3518(11) 0.4613(10) -0.3023(4) 0.082(6) Uani 0.539(7) 1 d PGDU A 1
H11A H -0.3879 0.4807 -0.3596 0.098 Uiso 0.539(7) 1 calc PR A 1
C12 C -0.3243(12) 0.3336(9) -0.3098(3) 0.092(4) Uani 0.539(7) 1 d PGDU A 1
H12A H -0.3420 0.2677 -0.3721 0.111 Uiso 0.539(7) 1 calc PR A 1
N2 N -0.2703(9) 0.3046(6) -0.2242(4) 0.070(2) Uani 0.539(7) 1 d PGDU A 1
N1' N 0.0417(8) 0.3610(8) 0.3124(4) 0.0428(9) Uani 0.461(7) 1 d PGDU A 2
C1' C 0.0156(10) 0.2430(6) 0.2302(5) 0.085(4) Uani 0.461(7) 1 d PGDU A 2
H1'A H 0.0381 0.1643 0.2392 0.102 Uiso 0.461(7) 1 calc PR A 2
C2' C -0.0440(8) 0.2428(6) 0.1344(4) 0.077(3) Uani 0.461(7) 1 d PGDU A 2
H2'A H -0.0614 0.1639 0.0794 0.092 Uiso 0.461(7) 1 calc PR A 2
C3' C -0.0776(4) 0.3606(6) 0.1209(3) 0.053(2) Uani 0.461(7) 1 d PGDU A 2
C4' C -0.0515(7) 0.4785(6) 0.2032(4) 0.055(2) Uani 0.461(7) 1 d PGDU A 2
H4'A H -0.0740 0.5573 0.1941 0.066 Uiso 0.461(7) 1 calc PR A 2
C5' C 0.0081(8) 0.4787(7) 0.2989(4) 0.0458(19) Uani 0.461(7) 1 d PGDU A 2
H5'A H 0.0255 0.5577 0.3539 0.055 Uiso 0.461(7) 1 calc PR A 2
C6' C -0.1411(7) 0.3575(8) 0.0180(5) 0.070(2) Uani 0.461(7) 1 d PDU A 2
H6'A H -0.1553 0.2755 -0.0336 0.084 Uiso 0.461(7) 1 calc PR A 2
C7' C -0.1789(8) 0.4578(9) -0.0071(6) 0.073(2) Uani 0.461(7) 1 d PDU A 2
H7'A H -0.1684 0.5386 0.0445 0.088 Uiso 0.461(7) 1 calc PR A 2
C8' C -0.2367(6) 0.4563(7) -0.1094(4) 0.057(2) Uani 0.461(7) 1 d PGDU A 2
C9' C -0.2545(10) 0.5772(6) -0.1240(5) 0.063(3) Uani 0.461(7) 1 d PGDU A 2
H9'A H -0.2300 0.6582 -0.0694 0.076 Uiso 0.461(7) 1 calc PR A 2
C10' C -0.3089(13) 0.5771(8) -0.2201(6) 0.071(3) Uani 0.461(7) 1 d PGDU A 2
H10B H -0.3208 0.6580 -0.2298 0.085 Uiso 0.461(7) 1 calc PR A 2
C11' C -0.3455(11) 0.4561(10) -0.3017(4) 0.054(5) Uani 0.461(7) 1 d PGDU A 2
H11B H -0.3819 0.4561 -0.3660 0.065 Uiso 0.461(7) 1 calc PR A 2
C12' C -0.3277(11) 0.3352(8) -0.2871(4) 0.056(2) Uani 0.461(7) 1 d PGDU A 2
H12B H -0.3522 0.2542 -0.3417 0.067 Uiso 0.461(7) 1 calc PR A 2
N2' N -0.2733(9) 0.3353(6) -0.1910(5) 0.068(2) Uani 0.461(7) 1 d PGDU A 2
O1 O 0.20520(19) 0.1562(2) 0.38786(16) 0.0614(5) Uani 1 1 d . A .
O2 O 0.33246(19) 0.3649(2) 0.45878(14) 0.0498(5) Uani 1 1 d . A .
O3 O 0.82627(18) 0.44102(17) 0.45406(14) 0.0487(4) Uani 1 1 d . . .
O4 O 0.92519(17) 0.26321(18) 0.43176(14) 0.0474(4) Uani 1 1 d . . .
C25 C 0.3206(3) 0.2397(3) 0.42013(19) 0.0441(6) Uani 1 1 d . A .
C26 C 0.4504(2) 0.1867(2) 0.41363(17) 0.0361(5) Uani 1 1 d . . .
C27 C 0.5713(2) 0.2749(2) 0.42838(16) 0.0322(5) Uani 1 1 d . A .
H27A H 0.5726 0.3667 0.4414 0.039 Uiso 1 1 calc R . .
C28 C 0.6912(2) 0.2262(2) 0.42384(16) 0.0326(5) Uani 1 1 d . . .
C29 C 0.6882(3) 0.0895(3) 0.4065(2) 0.0471(6) Uani 1 1 d . A .
H29A H 0.7684 0.0569 0.4047 0.057 Uiso 1 1 calc R . .
C30 C 0.5684(3) 0.0012(3) 0.3921(2) 0.0576(8) Uani 1 1 d . . .
H30A H 0.5671 -0.0905 0.3801 0.069 Uiso 1 1 calc R A .
C31 C 0.4489(3) 0.0514(3) 0.3958(2) 0.0506(6) Uani 1 1 d . A .
H31A H 0.3674 -0.0074 0.3860 0.061 Uiso 1 1 calc R . .
C32 C 0.8242(2) 0.3188(2) 0.43849(16) 0.0341(5) Uani 1 1 d . A .
N3 N 0.1793(4) 0.3041(4) 0.58884(19) 0.0401(7) Uani 0.766(6) 1 d PGDU A 1
C13 C 0.2974(3) 0.3825(4) 0.6710(2) 0.0459(9) Uani 0.766(6) 1 d PGDU A 1
H13A H 0.3514 0.4574 0.6692 0.055 Uiso 0.766(6) 1 calc PR A 1
C14 C 0.3347(3) 0.3491(4) 0.75575(19) 0.0584(12) Uani 0.766(6) 1 d PGDU A 1
H14A H 0.4138 0.4016 0.8107 0.070 Uiso 0.766(6) 1 calc PR A 1
C15 C 0.2540(3) 0.2373(3) 0.7584(2) 0.0457(11) Uani 0.766(6) 1 d PGDU A 1
C16 C 0.1359(4) 0.1588(3) 0.6762(3) 0.0477(11) Uani 0.766(6) 1 d PGDU A 1
H16A H 0.0819 0.0840 0.6780 0.057 Uiso 0.766(6) 1 calc PR A 1
C17 C 0.0986(4) 0.1922(4) 0.5915(2) 0.0501(13) Uani 0.766(6) 1 d PGDU A 1
H17A H 0.0196 0.1398 0.5365 0.060 Uiso 0.766(6) 1 calc PR A 1
C18 C 0.2883(5) 0.1951(4) 0.8460(3) 0.0599(12) Uani 0.766(6) 1 d PDU A 1
H18A H 0.2229 0.1259 0.8446 0.072 Uiso 0.766(6) 1 calc PR A 1
C19 C 0.4043(4) 0.2477(5) 0.9260(3) 0.0684(13) Uani 0.766(6) 1 d PDU A 1
H19A H 0.4699 0.3180 0.9288 0.082 Uiso 0.766(6) 1 calc PR A 1
C20 C 0.4344(4) 0.2014(3) 1.00947(19) 0.0636(13) Uani 0.766(6) 1 d PGDU A 1
C21 C 0.5658(3) 0.2478(5) 1.0844(3) 0.0895(19) Uani 0.766(6) 1 d PGDU A 1
H21A H 0.6350 0.3090 1.0815 0.107 Uiso 0.766(6) 1 calc PR A 1
C22 C 0.5936(4) 0.2026(6) 1.1638(3) 0.100(2) Uani 0.766(6) 1 d PGDU A 1
H22A H 0.6816 0.2336 1.2139 0.120 Uiso 0.766(6) 1 calc PR A 1
C23 C 0.4901(5) 0.1111(5) 1.1682(2) 0.082(2) Uani 0.766(6) 1 d PGDU A 1
H23A H 0.5087 0.0809 1.2212 0.099 Uiso 0.766(6) 1 calc PR A 1
C24 C 0.3587(4) 0.0648(4) 1.0932(3) 0.0873(18) Uani 0.766(6) 1 d PGDU A 1
H24A H 0.2894 0.0035 1.0961 0.105 Uiso 0.766(6) 1 calc PR A 1
N4 N 0.3308(3) 0.1099(4) 1.0139(2) 0.0783(14) Uani 0.766(6) 1 d PGDU A 1
N3' N 0.1979(14) 0.3343(13) 0.6038(8) 0.0401(7) Uani 0.234(6) 1 d PGDU A 2
C13' C 0.3165(15) 0.4222(13) 0.6810(10) 0.140(11) Uani 0.234(6) 1 d PGDU A 2
H13B H 0.3607 0.4981 0.6743 0.168 Uiso 0.234(6) 1 calc PR A 2
C14' C 0.3690(12) 0.3967(12) 0.7683(9) 0.077(6) Uani 0.234(6) 1 d PGDU A 2
H14B H 0.4484 0.4555 0.8200 0.093 Uiso 0.234(6) 1 calc PR A 2
C15' C 0.3030(9) 0.2832(9) 0.7784(6) 0.045(4) Uani 0.234(6) 1 d PGDU A 2
C16' C 0.1844(10) 0.1952(9) 0.7011(7) 0.038(3) Uani 0.234(6) 1 d PGDU A 2
H16B H 0.1402 0.1193 0.7079 0.046 Uiso 0.234(6) 1 calc PR A 2
C17' C 0.1318(11) 0.2208(11) 0.6138(7) 0.021(2) Uani 0.234(6) 1 d PGDU A 2
H17B H 0.0525 0.1619 0.5622 0.026 Uiso 0.234(6) 1 calc PR A 2
C19' C 0.3165(14) 0.1860(14) 0.9118(8) 0.083(5) Uani 0.234(6) 1 d PDU A 2
H19B H 0.2210 0.1476 0.8799 0.100 Uiso 0.234(6) 1 calc PR A 2
C18' C 0.3590(14) 0.2579(14) 0.8685(9) 0.078(5) Uani 0.234(6) 1 d PDU A 2
H18B H 0.4508 0.3073 0.9050 0.094 Uiso 0.234(6) 1 calc PR A 2
C20' C 0.3723(12) 0.1475(10) 0.9941(7) 0.071(5) Uani 0.234(6) 1 d PGDU A 2
C21' C 0.5125(12) 0.1981(14) 1.0552(9) 0.078(6) Uani 0.234(6) 1 d PGDU A 2
H21B H 0.5703 0.2581 1.0420 0.094 Uiso 0.234(6) 1 calc PR A 2
C22' C 0.5662(15) 0.1591(18) 1.1361(10) 0.082(6) Uani 0.234(6) 1 d PGDU A 2
H22B H 0.6599 0.1930 1.1771 0.098 Uiso 0.234(6) 1 calc PR A 2
C23' C 0.480(2) 0.0695(18) 1.1559(11) 0.084(7) Uani 0.234(6) 1 d PGDU A 2
H23B H 0.5156 0.0434 1.2100 0.101 Uiso 0.234(6) 1 calc PR A 2
C24' C 0.3395(19) 0.019(2) 1.0948(14) 0.26(3) Uani 0.234(6) 1 d PGDU A 2
H24B H 0.2817 -0.0410 1.1080 0.312 Uiso 0.234(6) 1 calc PR A 2
N4' N 0.2858(13) 0.0579(17) 1.0138(12) 0.159(11) Uani 0.234(6) 1 d PGDU A 2
O5 O 0.1124(4) 0.9059(4) 0.2245(3) 0.1288(14) Uani 1 1 d . . .
O6 O 0.0311(6) 0.0848(7) 0.9511(3) 0.212(3) Uani 1 1 d . . .
H6A H -0.0365 0.0388 0.8969 0.318 Uiso 1 1 d R . .
H6B H 0.1133 0.0742 0.9527 0.318 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.0371(18) 2_666 ?
Zn1 O4 2.0473(17) 1_455 ?
Zn1 O2 2.1118(18) . ?
Zn1 N1' 2.116(4) . ?
Zn1 N1 2.150(3) . ?
Zn1 N3 2.164(2) . ?
Zn1 N3' 2.212(8) . ?
Zn1 O1 2.420(2) . ?
Zn1 C25 2.585(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 C6 1.467(5) . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 H5C 0.9300 . ?
C6 C7 1.295(6) . ?
C6 H6C 0.9300 . ?
C7 C8 1.463(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 N2 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 N2 1.3900 . ?
C12 H12A 0.9300 . ?
N1' C1' 1.3900 . ?
N1' C5' 1.3900 . ?
C1' C2' 1.3900 . ?
C1' H1'A 0.9300 . ?
C2' C3' 1.3900 . ?
C2' H2'A 0.9300 . ?
C3' C4' 1.3900 . ?
C3' C6' 1.482(6) . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9300 . ?
C5' H5'A 0.9300 . ?
C6' C7' 1.297(8) . ?
C6' H6'A 0.9300 . ?
C7' C8' 1.474(6) . ?
C7' H7'A 0.9300 . ?
C8' C9' 1.3900 . ?
C8' N2' 1.3900 . ?
C9' C10' 1.3900 . ?
C9' H9'A 0.9300 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9300 . ?
C11' C12' 1.3900 . ?
C11' H11B 0.9300 . ?
C12' N2' 1.3900 . ?
C12' H12B 0.9300 . ?
O1 C25 1.256(3) . ?
O2 C25 1.248(3) . ?
O3 C32 1.240(3) . ?
O3 Zn1 2.0371(18) 2_666 ?
O4 C32 1.259(3) . ?
O4 Zn1 2.0474(17) 1_655 ?
C25 C26 1.516(3) . ?
C26 C31 1.372(4) . ?
C26 C27 1.383(3) . ?
C27 C28 1.395(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.386(3) . ?
C28 C32 1.505(3) . ?
C29 C30 1.376(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.396(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 C16 1.3900 . ?
C15 C18 1.484(4) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.326(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.454(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.3900 . ?
C20 N4 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 N4 1.3900 . ?
C24 H24A 0.9300 . ?
N3' C13' 1.3900 . ?
N3' C17' 1.3900 . ?
C13' C14' 1.3900 . ?
C13' H13B 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14B 0.9300 . ?
C15' C16' 1.3900 . ?
C15' C18' 1.432(8) . ?
C16' C17' 1.3900 . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C19' C18' 1.269(9) . ?
C19' C20' 1.408(9) . ?
C19' H19B 0.9300 . ?
C18' H18B 0.9300 . ?
C20' C21' 1.3900 . ?
C20' N4' 1.3900 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9300 . ?
C22' C23' 1.3900 . ?
C22' H22B 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9300 . ?
C24' N4' 1.3900 . ?
C24' H24B 0.9300 . ?
O6 H6A 0.8515 . ?
O6 H6B 0.8557 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O4 112.69(7) 2_666 1_455 ?
O3 Zn1 O2 91.99(7) 2_666 . ?
O4 Zn1 O2 154.65(8) 1_455 . ?
O3 Zn1 N1' 103.0(2) 2_666 . ?
O4 Zn1 N1' 85.2(2) 1_455 . ?
O2 Zn1 N1' 95.2(2) . . ?
O3 Zn1 N1 94.87(16) 2_666 . ?
O4 Zn1 N1 89.1(2) 1_455 . ?
O2 Zn1 N1 94.7(2) . . ?
N1' Zn1 N1 8.1(3) . . ?
O3 Zn1 N3 90.15(11) 2_666 . ?
O4 Zn1 N3 84.42(11) 1_455 . ?
O2 Zn1 N3 90.05(12) . . ?
N1' Zn1 N3 165.7(2) . . ?
N1 Zn1 N3 172.99(19) . . ?
O3 Zn1 N3' 82.2(4) 2_666 . ?
O4 Zn1 N3' 90.1(3) 1_455 . ?
O2 Zn1 N3' 87.5(4) . . ?
N1' Zn1 N3' 174.1(4) . . ?
N1 Zn1 N3' 176.4(4) . . ?
N3 Zn1 N3' 8.4(4) . . ?
O3 Zn1 O1 148.49(7) 2_666 . ?
O4 Zn1 O1 97.35(7) 1_455 . ?
O2 Zn1 O1 57.38(7) . . ?
N1' Zn1 O1 88.3(2) . . ?
N1 Zn1 O1 94.87(17) . . ?
N3 Zn1 O1 83.29(12) . . ?
N3' Zn1 O1 88.7(4) . . ?
O3 Zn1 C25 120.05(8) 2_666 . ?
O4 Zn1 C25 126.04(8) 1_455 . ?
O2 Zn1 C25 28.62(8) . . ?
N1' Zn1 C25 93.4(2) . . ?
N1 Zn1 C25 96.81(19) . . ?
N3 Zn1 C25 84.87(13) . . ?
N3' Zn1 C25 86.5(4) . . ?
O1 Zn1 C25 28.82(8) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn1 118.8(3) . . ?
C5 N1 Zn1 121.0(3) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 116.9(3) . . ?
C2 C3 C6 123.1(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5C 120.0 . . ?
N1 C5 H5C 120.0 . . ?
C7 C6 C3 129.2(6) . . ?
C7 C6 H6C 115.4 . . ?
C3 C6 H6C 115.4 . . ?
C6 C7 C8 127.4(6) . . ?
C6 C7 H7A 116.3 . . ?
C8 C7 H7A 116.3 . . ?
C9 C8 N2 120.0 . . ?
C9 C8 C7 120.7(3) . . ?
N2 C8 C7 119.3(3) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
N2 C12 C11 120.0 . . ?
N2 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 N2 C8 120.0 . . ?
C1' N1' C5' 120.0 . . ?
C1' N1' Zn1 119.7(3) . . ?
C5' N1' Zn1 120.2(3) . . ?
C2' C1' N1' 120.0 . . ?
C2' C1' H1'A 120.0 . . ?
N1' C1' H1'A 120.0 . . ?
C1' C2' C3' 120.0 . . ?
C1' C2' H2'A 120.0 . . ?
C3' C2' H2'A 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' C6' 118.9(3) . . ?
C4' C3' C6' 121.1(3) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C4' C5' N1' 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
N1' C5' H5'A 120.0 . . ?
C7' C6' C3' 126.5(7) . . ?
C7' C6' H6'A 116.7 . . ?
C3' C6' H6'A 116.8 . . ?
C6' C7' C8' 126.5(7) . . ?
C6' C7' H7'A 116.8 . . ?
C8' C7' H7'A 116.7 . . ?
C9' C8' N2' 120.0 . . ?
C9' C8' C7' 119.5(4) . . ?
N2' C8' C7' 120.5(4) . . ?
C10' C9' C8' 120.0 . . ?
C10' C9' H9'A 120.0 . . ?
C8' C9' H9'A 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11B 120.0 . . ?
C10' C11' H11B 120.0 . . ?
N2' C12' C11' 120.0 . . ?
N2' C12' H12B 120.0 . . ?
C11' C12' H12B 120.0 . . ?
C12' N2' C8' 120.0 . . ?
C25 O1 Zn1 82.93(16) . . ?
C25 O2 Zn1 97.25(16) . . ?
C32 O3 Zn1 153.92(17) . 2_666 ?
C32 O4 Zn1 126.89(16) . 1_655 ?
O2 C25 O1 122.2(2) . . ?
O2 C25 C26 118.7(2) . . ?
O1 C25 C26 119.1(2) . . ?
O2 C25 Zn1 54.13(12) . . ?
O1 C25 Zn1 68.25(14) . . ?
C26 C25 Zn1 170.98(19) . . ?
C31 C26 C27 120.0(2) . . ?
C31 C26 C25 119.7(2) . . ?
C27 C26 C25 120.2(2) . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 C32 119.29(19) . . ?
C27 C28 C32 121.6(2) . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 119.0(2) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C26 C31 C30 120.7(2) . . ?
C26 C31 H31A 119.6 . . ?
C30 C31 H31A 119.7 . . ?
O3 C32 O4 125.1(2) . . ?
O3 C32 C28 118.99(19) . . ?
O4 C32 C28 115.9(2) . . ?
C13 N3 C17 120.0 . . ?
C13 N3 Zn1 118.98(15) . . ?
C17 N3 Zn1 121.01(15) . . ?
C14 C13 N3 120.0 . . ?
C14 C13 H13A 120.0 . . ?
N3 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 122.9(2) . . ?
C16 C15 C18 117.1(2) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 N3 120.0 . . ?
C16 C17 H17A 120.0 . . ?
N3 C17 H17A 120.0 . . ?
C19 C18 C15 125.5(4) . . ?
C19 C18 H18A 117.2 . . ?
C15 C18 H18A 117.3 . . ?
C18 C19 C20 123.5(4) . . ?
C18 C19 H19A 118.2 . . ?
C20 C19 H19A 118.2 . . ?
C21 C20 N4 120.0 . . ?
C21 C20 C19 120.4(2) . . ?
N4 C20 C19 119.6(2) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N4 C24 C23 120.0 . . ?
N4 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 N4 C20 120.0 . . ?
C13' N3' C17' 120.0 . . ?
C13' N3' Zn1 121.0(6) . . ?
C17' N3' Zn1 118.6(6) . . ?
N3' C13' C14' 120.0 . . ?
N3' C13' H13B 120.0 . . ?
C14' C13' H13B 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14B 120.0 . . ?
C13' C14' H14B 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' C18' 120.7(4) . . ?
C14' C15' C18' 119.3(4) . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16B 120.0 . . ?
C17' C16' H16B 120.0 . . ?
C16' C17' N3' 120.0 . . ?
C16' C17' H17B 120.0 . . ?
N3' C17' H17B 120.0 . . ?
C18' C19' C20' 138.3(10) . . ?
C18' C19' H19B 110.8 . . ?
C20' C19' H19B 110.8 . . ?
C19' C18' C15' 136.8(10) . . ?
C19' C18' H18B 111.7 . . ?
C15' C18' H18B 111.5 . . ?
C21' C20' N4' 120.0 . . ?
C21' C20' C19' 120.6(4) . . ?
N4' C20' C19' 119.4(4) . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22B 120.0 . . ?
C21' C22' H22B 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C23' C24' N4' 120.0 . . ?
C23' C24' H24B 120.0 . . ?
N4' C24' H24B 120.0 . . ?
C24' N4' C20' 120.0 . . ?
H6A O6 H6B 116.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 N1 C1 -176.7(3) 2_666 . . . ?
O4 Zn1 N1 C1 -64.0(3) 1_455 . . . ?
O2 Zn1 N1 C1 90.9(3) . . . . ?
N1' Zn1 N1 C1 -3(3) . . . . ?
O1 Zn1 N1 C1 33.3(3) . . . . ?
C25 Zn1 N1 C1 62.2(3) . . . . ?
O3 Zn1 N1 C5 -1.9(3) 2_666 . . . ?
O4 Zn1 N1 C5 110.8(3) 1_455 . . . ?
O2 Zn1 N1 C5 -94.3(3) . . . . ?
N1' Zn1 N1 C5 172(3) . . . . ?
O1 Zn1 N1 C5 -151.9(3) . . . . ?
C25 Zn1 N1 C5 -123.0(3) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Zn1 N1 C1 C2 174.8(4) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 -179.8(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C3 C4 C5 179.8(2) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Zn1 N1 C5 C4 -174.7(4) . . . . ?
C4 C3 C6 C7 177.0(5) . . . . ?
C2 C3 C6 C7 -3.2(6) . . . . ?
C3 C6 C7 C8 -177.9(4) . . . . ?
C6 C7 C8 C9 -13.1(6) . . . . ?
C6 C7 C8 N2 166.8(6) . . . . ?
N2 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 179.94(9) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 N2 0.0 . . . . ?
C11 C12 N2 C8 0.0 . . . . ?
C9 C8 N2 C12 0.0 . . . . ?
C7 C8 N2 C12 -179.94(9) . . . . ?
O3 Zn1 N1' C1' 170.3(3) 2_666 . . . ?
O4 Zn1 N1' C1' -77.5(4) 1_455 . . . ?
O2 Zn1 N1' C1' 77.1(4) . . . . ?
N1 Zn1 N1' C1' 164(3) . . . . ?
N3 Zn1 N1' C1' -33.9(12) . . . . ?
O1 Zn1 N1' C1' 20.1(3) . . . . ?
C25 Zn1 N1' C1' 48.5(4) . . . . ?
O3 Zn1 N1' C5' -12.0(5) 2_666 . . . ?
O4 Zn1 N1' C5' 100.2(4) 1_455 . . . ?
O2 Zn1 N1' C5' -105.3(4) . . . . ?
N1 Zn1 N1' C5' -19(3) . . . . ?
N3 Zn1 N1' C5' 143.7(8) . . . . ?
O1 Zn1 N1' C5' -162.3(4) . . . . ?
C25 Zn1 N1' C5' -133.9(4) . . . . ?
C5' N1' C1' C2' 0.0 . . . . ?
Zn1 N1' C1' C2' 177.6(5) . . . . ?
N1' C1' C2' C3' 0.0 . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C1' C2' C3' C6' -180.0(3) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C6' C3' C4' C5' 180.0(3) . . . . ?
C3' C4' C5' N1' 0.0 . . . . ?
C1' N1' C5' C4' 0.0 . . . . ?
Zn1 N1' C5' C4' -177.6(5) . . . . ?
C2' C3' C6' C7' 179.7(7) . . . . ?
C4' C3' C6' C7' -0.3(8) . . . . ?
C3' C6' C7' C8' 177.3(4) . . . . ?
C6' C7' C8' C9' -171.3(7) . . . . ?
C6' C7' C8' N2' 8.6(8) . . . . ?
N2' C8' C9' C10' 0.0 . . . . ?
C7' C8' C9' C10' 179.96(9) . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' N2' 0.0 . . . . ?
C11' C12' N2' C8' 0.0 . . . . ?
C9' C8' N2' C12' 0.0 . . . . ?
C7' C8' N2' C12' -179.96(9) . . . . ?
O3 Zn1 O1 C25 -12.3(2) 2_666 . . . ?
O4 Zn1 O1 C25 -174.99(15) 1_455 . . . ?
O2 Zn1 O1 C25 2.84(15) . . . . ?
N1' Zn1 O1 C25 100.1(3) . . . . ?
N1 Zn1 O1 C25 95.3(2) . . . . ?
N3 Zn1 O1 C25 -91.54(17) . . . . ?
N3' Zn1 O1 C25 -85.1(4) . . . . ?
O3 Zn1 O2 C25 169.28(16) 2_666 . . . ?
O4 Zn1 O2 C25 2.2(3) 1_455 . . . ?
N1' Zn1 O2 C25 -87.5(3) . . . . ?
N1 Zn1 O2 C25 -95.7(2) . . . . ?
N3 Zn1 O2 C25 79.13(18) . . . . ?
N3' Zn1 O2 C25 87.2(4) . . . . ?
O1 Zn1 O2 C25 -2.86(15) . . . . ?
Zn1 O2 C25 O1 5.5(3) . . . . ?
Zn1 O2 C25 C26 -173.47(18) . . . . ?
Zn1 O1 C25 O2 -4.8(2) . . . . ?
Zn1 O1 C25 C26 174.2(2) . . . . ?
O3 Zn1 C25 O2 -12.40(19) 2_666 . . . ?
O4 Zn1 C25 O2 -178.86(14) 1_455 . . . ?
N1' Zn1 C25 O2 94.7(3) . . . . ?
N1 Zn1 C25 O2 87.3(2) . . . . ?
N3 Zn1 C25 O2 -99.59(17) . . . . ?
N3' Zn1 C25 O2 -91.3(4) . . . . ?
O1 Zn1 C25 O2 175.0(3) . . . . ?
O3 Zn1 C25 O1 172.60(14) 2_666 . . . ?
O4 Zn1 C25 O1 6.14(19) 1_455 . . . ?
O2 Zn1 C25 O1 -175.0(3) . . . . ?
N1' Zn1 C25 O1 -80.3(3) . . . . ?
N1 Zn1 C25 O1 -87.7(2) . . . . ?
N3 Zn1 C25 O1 85.41(17) . . . . ?
N3' Zn1 C25 O1 93.7(3) . . . . ?
O2 C25 C26 C31 163.4(2) . . . . ?
O1 C25 C26 C31 -15.6(4) . . . . ?
O2 C25 C26 C27 -14.8(4) . . . . ?
O1 C25 C26 C27 166.2(2) . . . . ?
C31 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C28 179.0(2) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C26 C27 C28 C32 179.37(19) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C32 C28 C29 C30 -179.5(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C27 C26 C31 C30 -0.1(4) . . . . ?
C25 C26 C31 C30 -178.3(3) . . . . ?
C29 C30 C31 C26 -0.1(5) . . . . ?
Zn1 O3 C32 O4 -80.1(5) 2_666 . . . ?
Zn1 O3 C32 C28 101.4(4) 2_666 . . . ?
Zn1 O4 C32 O3 6.5(3) 1_655 . . . ?
Zn1 O4 C32 C28 -174.87(14) 1_655 . . . ?
C29 C28 C32 O3 -179.9(2) . . . . ?
C27 C28 C32 O3 -0.6(3) . . . . ?
C29 C28 C32 O4 1.4(3) . . . . ?
C27 C28 C32 O4 -179.3(2) . . . . ?
O3 Zn1 N3 C13 -41.2(2) 2_666 . . . ?
O4 Zn1 N3 C13 -154.0(2) 1_455 . . . ?
O2 Zn1 N3 C13 50.8(2) . . . . ?
N1' Zn1 N3 C13 162.4(10) . . . . ?
O1 Zn1 N3 C13 107.9(2) . . . . ?
C25 Zn1 N3 C13 78.9(2) . . . . ?
O3 Zn1 N3 C17 139.20(18) 2_666 . . . ?
O4 Zn1 N3 C17 26.42(18) 1_455 . . . ?
O2 Zn1 N3 C17 -128.80(19) . . . . ?
N1' Zn1 N3 C17 -17.2(11) . . . . ?
N3' Zn1 N3 C17 159(4) . . . . ?
O1 Zn1 N3 C17 -71.69(18) . . . . ?
C25 Zn1 N3 C17 -100.62(19) . . . . ?
C17 N3 C13 C14 0.0 . . . . ?
Zn1 N3 C13 C14 -179.6(2) . . . . ?
N3 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 179.5(2) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C18 C15 C16 C17 -179.5(2) . . . . ?
C15 C16 C17 N3 0.0 . . . . ?
C13 N3 C17 C16 0.0 . . . . ?
Zn1 N3 C17 C16 179.6(2) . . . . ?
C14 C15 C18 C19 -7.5(5) . . . . ?
C16 C15 C18 C19 172.0(4) . . . . ?
C15 C18 C19 C20 -179.0(2) . . . . ?
C18 C19 C20 C21 171.1(4) . . . . ?
C18 C19 C20 N4 -8.7(4) . . . . ?
N4 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C22 -179.80(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 N4 0.0 . . . . ?
C23 C24 N4 C20 0.0 . . . . ?
C21 C20 N4 C24 0.0 . . . . ?
C19 C20 N4 C24 179.80(9) . . . . ?
O3 Zn1 N3' C13' -41.9(6) 2_666 . . . ?
O4 Zn1 N3' C13' -154.8(6) 1_455 . . . ?
O2 Zn1 N3' C13' 50.5(6) . . . . ?
O1 Zn1 N3' C13' 107.9(6) . . . . ?
C25 Zn1 N3' C13' 79.1(6) . . . . ?
O3 Zn1 N3' C17' 145.0(8) 2_666 . . . ?
O4 Zn1 N3' C17' 32.1(7) 1_455 . . . ?
O2 Zn1 N3' C17' -122.7(7) . . . . ?
O1 Zn1 N3' C17' -65.3(7) . . . . ?
C25 Zn1 N3' C17' -94.1(7) . . . . ?
C17' N3' C13' C14' 0.0 . . . . ?
Zn1 N3' C13' C14' -173.1(8) . . . . ?
N3' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C15' C18' 179.6(3) . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C18' C15' C16' C17' -179.6(3) . . . . ?
C15' C16' C17' N3' 0.0 . . . . ?
C13' N3' C17' C16' 0.0 . . . . ?
Zn1 N3' C17' C16' 173.2(8) . . . . ?
C20' C19' C18' C15' 171.3(8) . . . . ?
C16' C15' C18' C19' -17.3(18) . . . . ?
C14' C15' C18' C19' 163.1(17) . . . . ?
C18' C19' C20' C21' 2.8(18) . . . . ?
C18' C19' C20' N4' -177.1(18) . . . . ?
N4' C20' C21' C22' 0.0 . . . . ?
C19' C20' C21' C22' -179.92(10) . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' N4' 0.0 . . . . ?
C23' C24' N4' C20' 0.0 . . . . ?
C21' C20' N4' C24' 0.0 . . . . ?
C19' C20' N4' C24' 179.92(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 737263'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 Cd2 N4 O14'
_chemical_formula_weight         1039.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   14.9647(17)
_cell_length_b                   18.433(2)
_cell_length_c                   17.2557(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.517(2)
_cell_angle_gamma                90.00
_cell_volume                     4428.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4586
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.73

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.787121
_exptl_absorpt_correction_T_max  1.000000
_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  'APEX II 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            23792
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7803
_reflns_number_gt                5471
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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)+(0.0615P)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         7808
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.03938(2) 0.250877(18) 0.38962(2) 0.04057(12) Uani 1 1 d . . .
Cd2 Cd 0.48154(2) -0.017599(17) 0.82811(2) 0.03551(11) Uani 1 1 d . . .
O1 O 0.5227(2) -0.04546(17) 0.7051(2) 0.0501(8) Uani 1 1 d . . .
O2 O 0.4888(2) -0.13406(17) 0.7755(2) 0.0495(8) Uani 1 1 d . . .
O3 O 0.5099(2) -0.38884(16) 0.7018(2) 0.0451(8) Uani 1 1 d . . .
O4 O 0.5417(2) -0.41793(16) 0.59069(19) 0.0464(8) Uani 1 1 d . . .
O5 O 0.1606(2) 0.15564(17) 0.4299(2) 0.0511(8) Uani 1 1 d . . .
O6 O 0.0372(3) 0.14825(18) 0.3115(2) 0.0616(10) Uani 1 1 d . . .
O7 O -0.0372(3) -0.08417(19) 0.1671(2) 0.0667(11) Uani 1 1 d . . .
O8 O 0.0680(2) -0.17404(18) 0.1985(2) 0.0518(9) Uani 1 1 d . . .
O9 O 0.1601(3) 0.3081(2) 0.3512(3) 0.0678(11) Uani 1 1 d . . .
H9 H 0.1946 0.3457 0.3849 0.081 Uiso 1 1 calc R . .
O10 O 0.4416(3) -0.08439(18) 0.9227(2) 0.0630(10) Uani 1 1 d . . .
H10A H 0.4641 -0.0840 0.9756 0.094 Uiso 1 1 d R . .
H10B H 0.4069 -0.1204 0.8990 0.094 Uiso 1 1 d R . .
N1 N 0.3233(3) 0.0000(2) 0.7343(2) 0.0435(10) Uani 1 1 d . . .
N2 N -0.0888(3) 0.1972(2) 0.4227(3) 0.0481(10) Uani 1 1 d . . .
N3 N 0.6462(3) 0.00013(19) 0.9016(2) 0.0422(9) Uani 1 1 d . . .
N4 N 1.1178(2) 0.1931(2) 1.0163(2) 0.0395(9) Uani 1 1 d . . .
C1 C 0.1379(3) 0.0424(3) 0.6317(3) 0.0504(13) Uani 1 1 d . . .
C2 C 0.2178(3) 0.0674(3) 0.6182(3) 0.0477(12) Uani 1 1 d . . .
H2 H 0.2114 0.0995 0.5749 0.057 Uiso 1 1 calc R . .
C3 C 0.3072(3) 0.0439(3) 0.6697(3) 0.0502(13) Uani 1 1 d . . .
H3 H 0.3601 0.0600 0.6585 0.060 Uiso 1 1 calc R . .
C4 C 0.2456(4) -0.0255(3) 0.7453(4) 0.0688(17) Uani 1 1 d . . .
H4 H 0.2541 -0.0574 0.7892 0.083 Uiso 1 1 calc R . .
C5 C 0.1541(4) -0.0075(4) 0.6954(4) 0.0766(19) Uani 1 1 d . . .
H5 H 0.1023 -0.0288 0.7042 0.092 Uiso 1 1 calc R . .
C6 C 0.0399(3) 0.0665(3) 0.5825(3) 0.0586(15) Uani 1 1 d . . .
H6 H -0.0103 0.0404 0.5885 0.070 Uiso 1 1 calc R . .
C7 C 0.0170(3) 0.1214(3) 0.5308(3) 0.0481(12) Uani 1 1 d . . .
H7 H 0.0673 0.1484 0.5263 0.058 Uiso 1 1 calc R . .
C8 C -0.0808(3) 0.1446(3) 0.4792(3) 0.0457(12) Uani 1 1 d . . .
C9 C -0.1769(4) 0.2176(3) 0.3735(4) 0.0694(17) Uani 1 1 d . . .
H9A H -0.1827 0.2527 0.3332 0.083 Uiso 1 1 calc R . .
C10 C -0.2597(4) 0.1896(4) 0.3790(4) 0.088(2) Uani 1 1 d . . .
H10 H -0.3197 0.2065 0.3444 0.105 Uiso 1 1 calc R . .
C11 C -0.2519(4) 0.1364(4) 0.4363(4) 0.081(2) Uani 1 1 d . . .
H11 H -0.3066 0.1156 0.4405 0.097 Uiso 1 1 calc R . .
C12 C -0.1620(4) 0.1140(3) 0.4877(4) 0.0666(16) Uani 1 1 d . . .
H12 H -0.1553 0.0788 0.5280 0.080 Uiso 1 1 calc R . .
C13 C 0.8360(3) 0.0463(3) 0.9866(3) 0.0445(11) Uani 1 1 d . . .
C14 C 0.7854(3) 0.0657(3) 0.9039(3) 0.0505(13) Uani 1 1 d . . .
H14 H 0.8140 0.0948 0.8755 0.061 Uiso 1 1 calc R . .
C15 C 0.6922(4) 0.0413(3) 0.8643(3) 0.0535(13) Uani 1 1 d . . .
H15 H 0.6598 0.0542 0.8089 0.064 Uiso 1 1 calc R . .
C16 C 0.6946(3) -0.0180(3) 0.9804(3) 0.0473(12) Uani 1 1 d . . .
H16 H 0.6638 -0.0464 1.0076 0.057 Uiso 1 1 calc R . .
C17 C 0.7873(3) 0.0029(3) 1.0238(3) 0.0499(13) Uani 1 1 d . . .
H17 H 0.8180 -0.0120 1.0787 0.060 Uiso 1 1 calc R . .
C18 C 0.9348(3) 0.0695(3) 1.0326(3) 0.0501(13) Uani 1 1 d . . .
H18 H 0.9674 0.0464 1.0830 0.060 Uiso 1 1 calc R . .
C19 C 0.9826(3) 0.1202(3) 1.0092(3) 0.0465(12) Uani 1 1 d . . .
H19 H 0.9496 0.1439 0.9593 0.056 Uiso 1 1 calc R . .
C20 C 1.0816(3) 0.1428(3) 1.0540(3) 0.0426(11) Uani 1 1 d . . .
C21 C 1.2096(3) 0.2129(3) 1.0533(3) 0.0504(12) Uani 1 1 d . . .
H21 H 1.2341 0.2474 1.0270 0.060 Uiso 1 1 calc R . .
C22 C 1.2707(3) 0.1847(3) 1.1291(3) 0.0559(14) Uani 1 1 d . . .
H22 H 1.3346 0.1992 1.1526 0.067 Uiso 1 1 calc R . .
C23 C 1.2335(3) 0.1350(3) 1.1680(3) 0.0607(15) Uani 1 1 d . . .
H23 H 1.2715 0.1162 1.2196 0.073 Uiso 1 1 calc R . .
C24 C 1.1398(3) 0.1132(3) 1.1303(3) 0.0597(15) Uani 1 1 d . . .
H24 H 1.1149 0.0784 1.1557 0.072 Uiso 1 1 calc R . .
C25 C 0.5127(3) -0.1123(2) 0.7173(3) 0.0379(11) Uani 1 1 d . . .
C26 C 0.5335(3) -0.1670(2) 0.6621(3) 0.0357(10) Uani 1 1 d . . .
C27 C 0.5669(4) -0.1474(3) 0.5998(3) 0.0479(12) Uani 1 1 d . . .
H27 H 0.5746 -0.0985 0.5906 0.057 Uiso 1 1 calc R . .
C28 C 0.5888(4) -0.1982(3) 0.5514(3) 0.0609(15) Uani 1 1 d . . .
H28 H 0.6124 -0.1836 0.5110 0.073 Uiso 1 1 calc R . .
C29 C 0.5759(4) -0.2710(3) 0.5627(3) 0.0536(13) Uani 1 1 d . . .
H29 H 0.5898 -0.3054 0.5294 0.064 Uiso 1 1 calc R . .
C30 C 0.5420(3) -0.2929(2) 0.6243(3) 0.0381(10) Uani 1 1 d . . .
C31 C 0.5216(3) -0.2405(2) 0.6735(3) 0.0349(10) Uani 1 1 d . . .
H31 H 0.4995 -0.2550 0.7150 0.042 Uiso 1 1 calc R . .
C32 C 0.5301(3) -0.3712(2) 0.6397(3) 0.0389(11) Uani 1 1 d . . .
C33 C 0.1148(3) 0.1233(3) 0.3642(3) 0.0446(12) Uani 1 1 d . . .
C34 C 0.1484(3) 0.0510(2) 0.3464(3) 0.0386(10) Uani 1 1 d . . .
C35 C 0.0871(3) 0.0064(2) 0.2846(3) 0.0373(10) Uani 1 1 d . . .
H35 H 0.0258 0.0229 0.2529 0.045 Uiso 1 1 calc R . .
C36 C 0.1153(3) -0.0622(2) 0.2693(3) 0.0372(10) Uani 1 1 d . . .
C37 C 0.2086(3) -0.0851(3) 0.3143(3) 0.0480(12) Uani 1 1 d . . .
H37 H 0.2293 -0.1303 0.3039 0.058 Uiso 1 1 calc R . .
C38 C 0.2707(3) -0.0400(3) 0.3749(3) 0.0515(13) Uani 1 1 d . . .
H38 H 0.3336 -0.0549 0.4037 0.062 Uiso 1 1 calc R . .
C39 C 0.2406(3) 0.0261(3) 0.3928(3) 0.0448(12) Uani 1 1 d . . .
H39 H 0.2816 0.0543 0.4358 0.054 Uiso 1 1 calc R . .
C40 C 0.0425(3) -0.1096(3) 0.2072(3) 0.0451(12) Uani 1 1 d . . .
C41 C 0.1831(6) 0.2899(5) 0.2829(5) 0.110(3) Uani 1 1 d . . .
H41A H 0.2091 0.2417 0.2898 0.165 Uiso 1 1 calc R . .
H41B H 0.2299 0.3235 0.2782 0.165 Uiso 1 1 calc R . .
H41C H 0.1263 0.2920 0.2333 0.165 Uiso 1 1 calc R . .
O11 O 0.4669(6) 0.6543(3) 0.8403(4) 0.188(4) Uani 1 1 d . . .
H11A H 0.5254 0.6654 0.8513 0.283 Uiso 1 1 d R . .
H11B H 0.4268 0.6890 0.8291 0.283 Uiso 1 1 d R . .
O12 O 0.5313(3) 0.9682(2) 0.4414(2) 0.0776(12) Uani 1 1 d . . .
H12A H 0.5149 0.9863 0.3929 0.116 Uiso 1 1 d R . .
H12B H 0.5790 0.9395 0.4566 0.116 Uiso 1 1 d R . .
O13 O 0.3707(5) 0.7810(4) 0.8505(5) 0.141(3) Uani 0.815(8) 1 d P A 1
O13' O 0.306(3) 0.7708(16) 0.918(2) 0.141(3) Uani 0.185(8) 1 d P A 2
O14 O 0.1910(19) 0.7842(15) 0.8202(16) 0.244(7) Uani 0.421(11) 1 d P B 1
O14' O 0.1463(13) 0.8088(10) 0.8576(11) 0.244(7) Uani 0.579(11) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.240(3) 2 ?
Cd1 N4 2.311(4) 4_465 ?
Cd1 O6 2.316(3) . ?
Cd1 O9 2.386(4) . ?
Cd1 N2 2.406(4) . ?
Cd1 O5 2.436(3) . ?
Cd1 C33 2.713(5) . ?
Cd2 O10 2.292(3) . ?
Cd2 N3 2.344(4) . ?
Cd2 O2 2.349(3) . ?
Cd2 N1 2.350(4) . ?
Cd2 O4 2.412(3) 2_656 ?
Cd2 O3 2.442(3) 2_656 ?
Cd2 O1 2.471(3) . ?
Cd2 C25 2.751(4) . ?
O1 C25 1.268(5) . ?
O2 C25 1.249(5) . ?
O3 C32 1.258(5) . ?
O3 Cd2 2.442(3) 2_646 ?
O4 C32 1.263(5) . ?
O4 Cd2 2.412(3) 2_646 ?
O5 C33 1.241(5) . ?
O6 C33 1.271(6) . ?
O7 C40 1.230(6) . ?
O8 C40 1.274(5) . ?
O8 Cd1 2.240(3) 2_545 ?
O9 C41 1.386(8) . ?
O9 H9 0.9300 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
N1 C3 1.325(6) . ?
N1 C4 1.331(6) . ?
N2 C9 1.334(6) . ?
N2 C8 1.349(6) . ?
N3 C16 1.328(6) . ?
N3 C15 1.336(6) . ?
N4 C21 1.336(6) . ?
N4 C20 1.355(6) . ?
N4 Cd1 2.311(4) 4_666 ?
C1 C2 1.379(6) . ?
C1 C5 1.385(7) . ?
C1 C6 1.468(6) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.310(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.469(6) . ?
C7 H7 0.9300 . ?
C8 C12 1.395(7) . ?
C9 C10 1.378(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.367(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.388(6) . ?
C13 C14 1.395(6) . ?
C13 C18 1.462(6) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.327(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.458(6) . ?
C19 H19 0.9300 . ?
C20 C24 1.395(6) . ?
C21 C22 1.393(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.498(6) . ?
C26 C27 1.388(6) . ?
C26 C31 1.390(6) . ?
C27 C28 1.372(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(6) . ?
C30 C32 1.490(6) . ?
C31 H31 0.9300 . ?
C33 C34 1.496(6) . ?
C34 C35 1.391(6) . ?
C34 C39 1.394(6) . ?
C35 C36 1.389(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(6) . ?
C36 C40 1.498(6) . ?
C37 C38 1.390(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8499 . ?

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
O8 Cd1 N4 110.81(13) 2 4_465 ?
O8 Cd1 O6 104.84(13) 2 . ?
N4 Cd1 O6 144.03(13) 4_465 . ?
O8 Cd1 O9 88.09(12) 2 . ?
N4 Cd1 O9 83.79(14) 4_465 . ?
O6 Cd1 O9 92.86(14) . . ?
O8 Cd1 N2 88.80(12) 2 . ?
N4 Cd1 N2 97.58(13) 4_465 . ?
O6 Cd1 N2 87.67(14) . . ?
O9 Cd1 N2 176.87(12) . . ?
O8 Cd1 O5 155.93(12) 2 . ?
N4 Cd1 O5 89.15(12) 4_465 . ?
O6 Cd1 O5 55.07(11) . . ?
O9 Cd1 O5 80.61(12) . . ?
N2 Cd1 O5 102.19(12) . . ?
O8 Cd1 C33 131.56(14) 2 . ?
N4 Cd1 C33 116.29(14) 4_465 . ?
O6 Cd1 C33 27.86(13) . . ?
O9 Cd1 C33 86.30(13) . . ?
N2 Cd1 C33 95.57(14) . . ?
O5 Cd1 C33 27.21(12) . . ?
O10 Cd2 N3 100.78(13) . . ?
O10 Cd2 O2 81.10(12) . . ?
N3 Cd2 O2 98.52(12) . . ?
O10 Cd2 N1 96.00(13) . . ?
N3 Cd2 N1 161.29(13) . . ?
O2 Cd2 N1 92.16(13) . . ?
O10 Cd2 O4 82.23(11) . 2_656 ?
N3 Cd2 O4 85.80(12) . 2_656 ?
O2 Cd2 O4 163.28(11) . 2_656 ?
N1 Cd2 O4 88.35(12) . 2_656 ?
O10 Cd2 O3 136.07(12) . 2_656 ?
N3 Cd2 O3 81.53(12) . 2_656 ?
O2 Cd2 O3 142.48(11) . 2_656 ?
N1 Cd2 O3 80.66(12) . 2_656 ?
O4 Cd2 O3 54.01(10) 2_656 2_656 ?
O10 Cd2 O1 135.41(12) . . ?
N3 Cd2 O1 87.14(12) . . ?
O2 Cd2 O1 54.32(11) . . ?
N1 Cd2 O1 86.69(12) . . ?
O4 Cd2 O1 142.35(11) 2_656 . ?
O3 Cd2 O1 88.37(11) 2_656 . ?
O10 Cd2 C25 107.99(14) . . ?
N3 Cd2 C25 92.98(13) . . ?
O2 Cd2 C25 26.89(12) . . ?
N1 Cd2 C25 89.63(13) . . ?
O4 Cd2 C25 169.75(13) 2_656 . ?
O3 Cd2 C25 115.74(13) 2_656 . ?
O1 Cd2 C25 27.43(12) . . ?
C25 O1 Cd2 88.7(3) . . ?
C25 O2 Cd2 94.8(3) . . ?
C32 O3 Cd2 91.3(3) . 2_646 ?
C32 O4 Cd2 92.6(3) . 2_646 ?
C33 O5 Cd1 89.0(3) . . ?
C33 O6 Cd1 93.7(3) . . ?
C40 O8 Cd1 119.0(3) . 2_545 ?
C41 O9 Cd1 125.4(4) . . ?
C41 O9 H9 117.3 . . ?
Cd1 O9 H9 117.3 . . ?
Cd2 O10 H10A 131.0 . . ?
Cd2 O10 H10B 110.5 . . ?
H10A O10 H10B 117.1 . . ?
C3 N1 C4 115.9(4) . . ?
C3 N1 Cd2 119.3(3) . . ?
C4 N1 Cd2 124.4(3) . . ?
C9 N2 C8 117.9(4) . . ?
C9 N2 Cd1 114.9(3) . . ?
C8 N2 Cd1 126.9(3) . . ?
C16 N3 C15 116.9(4) . . ?
C16 N3 Cd2 126.1(3) . . ?
C15 N3 Cd2 116.3(3) . . ?
C21 N4 C20 118.7(4) . . ?
C21 N4 Cd1 114.0(3) . 4_666 ?
C20 N4 Cd1 127.3(3) . 4_666 ?
C2 C1 C5 116.5(4) . . ?
C2 C1 C6 123.1(4) . . ?
C5 C1 C6 120.5(5) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N1 C3 C2 124.7(4) . . ?
N1 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
N1 C4 C5 123.4(5) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C1 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C1 C5 H5 119.8 . . ?
C7 C6 C1 125.8(5) . . ?
C7 C6 H6 117.1 . . ?
C1 C6 H6 117.1 . . ?
C6 C7 C8 126.2(5) . . ?
C6 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
N2 C8 C12 121.1(4) . . ?
N2 C8 C7 116.8(4) . . ?
C12 C8 C7 122.1(5) . . ?
N2 C9 C10 123.7(5) . . ?
N2 C9 H9A 118.2 . . ?
C10 C9 H9A 118.2 . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C8 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C8 C12 H12 120.2 . . ?
C17 C13 C14 116.1(4) . . ?
C17 C13 C18 121.0(4) . . ?
C14 C13 C18 122.9(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C15 C14 123.4(5) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N3 C16 C17 123.5(4) . . ?
N3 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C13 120.5(5) . . ?
C16 C17 H17 119.7 . . ?
C13 C17 H17 119.7 . . ?
C19 C18 C13 126.3(5) . . ?
C19 C18 H18 116.9 . . ?
C13 C18 H18 116.9 . . ?
C18 C19 C20 126.6(4) . . ?
C18 C19 H19 116.7 . . ?
C20 C19 H19 116.7 . . ?
N4 C20 C24 119.9(4) . . ?
N4 C20 C19 116.6(4) . . ?
C24 C20 C19 123.4(4) . . ?
N4 C21 C22 123.5(5) . . ?
N4 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 117.8(5) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C20 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C20 C24 H24 119.7 . . ?
O2 C25 O1 122.2(4) . . ?
O2 C25 C26 118.9(4) . . ?
O1 C25 C26 118.9(4) . . ?
O2 C25 Cd2 58.3(2) . . ?
O1 C25 Cd2 63.9(2) . . ?
C26 C25 Cd2 176.0(3) . . ?
C27 C26 C31 117.8(4) . . ?
C27 C26 C25 122.3(4) . . ?
C31 C26 C25 119.9(4) . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 C32 119.8(4) . . ?
C29 C30 C32 121.1(4) . . ?
C26 C31 C30 121.4(4) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
O3 C32 O4 121.9(4) . . ?
O3 C32 C30 118.9(4) . . ?
O4 C32 C30 119.1(4) . . ?
O5 C33 O6 122.3(4) . . ?
O5 C33 C34 120.1(4) . . ?
O6 C33 C34 117.6(4) . . ?
O5 C33 Cd1 63.8(3) . . ?
O6 C33 Cd1 58.4(2) . . ?
C34 C33 Cd1 175.4(3) . . ?
C35 C34 C39 118.8(4) . . ?
C35 C34 C33 120.5(4) . . ?
C39 C34 C33 120.7(4) . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 118.9(4) . . ?
C35 C36 C40 118.4(4) . . ?
C37 C36 C40 122.7(4) . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C34 119.9(4) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
O7 C40 O8 124.0(4) . . ?
O7 C40 C36 118.7(4) . . ?
O8 C40 C36 117.2(4) . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H11A O11 H11B 117.0 . . ?
H12A O12 H12B 117.1 . . ?

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
O10 Cd2 O1 C25 -0.4(3) . . . . ?
N3 Cd2 O1 C25 102.1(3) . . . . ?
O2 Cd2 O1 C25 -0.5(2) . . . . ?
N1 Cd2 O1 C25 -95.6(3) . . . . ?
O4 Cd2 O1 C25 -178.6(2) 2_656 . . . ?
O3 Cd2 O1 C25 -176.3(2) 2_656 . . . ?
O10 Cd2 O2 C25 -179.3(3) . . . . ?
N3 Cd2 O2 C25 -79.7(3) . . . . ?
N1 Cd2 O2 C25 84.9(3) . . . . ?
O4 Cd2 O2 C25 176.4(3) 2_656 . . . ?
O3 Cd2 O2 C25 7.5(4) 2_656 . . . ?
O1 Cd2 O2 C25 0.5(2) . . . . ?
O8 Cd1 O5 C33 -37.2(4) 2 . . . ?
N4 Cd1 O5 C33 175.9(3) 4_465 . . . ?
O6 Cd1 O5 C33 -0.1(3) . . . . ?
O9 Cd1 O5 C33 -100.3(3) . . . . ?
N2 Cd1 O5 C33 78.3(3) . . . . ?
O8 Cd1 O6 C33 165.3(3) 2 . . . ?
N4 Cd1 O6 C33 -6.8(4) 4_465 . . . ?
O9 Cd1 O6 C33 76.5(3) . . . . ?
N2 Cd1 O6 C33 -106.5(3) . . . . ?
O5 Cd1 O6 C33 0.1(3) . . . . ?
O8 Cd1 O9 C41 -85.2(5) 2 . . . ?
N4 Cd1 O9 C41 163.7(5) 4_465 . . . ?
O6 Cd1 O9 C41 19.6(5) . . . . ?
O5 Cd1 O9 C41 73.5(5) . . . . ?
C33 Cd1 O9 C41 46.7(5) . . . . ?
O10 Cd2 N1 C3 173.1(4) . . . . ?
N3 Cd2 N1 C3 19.4(7) . . . . ?
O2 Cd2 N1 C3 -105.6(4) . . . . ?
O4 Cd2 N1 C3 91.1(4) 2_656 . . . ?
O3 Cd2 N1 C3 37.3(4) 2_656 . . . ?
O1 Cd2 N1 C3 -51.5(4) . . . . ?
C25 Cd2 N1 C3 -78.8(4) . . . . ?
O10 Cd2 N1 C4 0.1(5) . . . . ?
N3 Cd2 N1 C4 -153.6(5) . . . . ?
O2 Cd2 N1 C4 81.4(4) . . . . ?
O4 Cd2 N1 C4 -81.9(4) 2_656 . . . ?
O3 Cd2 N1 C4 -135.7(4) 2_656 . . . ?
O1 Cd2 N1 C4 135.4(4) . . . . ?
C25 Cd2 N1 C4 108.1(4) . . . . ?
O8 Cd1 N2 C9 10.0(4) 2 . . . ?
N4 Cd1 N2 C9 120.9(4) 4_465 . . . ?
O6 Cd1 N2 C9 -94.9(4) . . . . ?
O5 Cd1 N2 C9 -148.4(4) . . . . ?
C33 Cd1 N2 C9 -121.6(4) . . . . ?
O8 Cd1 N2 C8 -176.9(4) 2 . . . ?
N4 Cd1 N2 C8 -66.1(4) 4_465 . . . ?
O6 Cd1 N2 C8 78.2(4) . . . . ?
O5 Cd1 N2 C8 24.7(4) . . . . ?
C33 Cd1 N2 C8 51.4(4) . . . . ?
O10 Cd2 N3 C16 -7.1(4) . . . . ?
O2 Cd2 N3 C16 -89.6(4) . . . . ?
N1 Cd2 N3 C16 146.3(4) . . . . ?
O4 Cd2 N3 C16 74.2(4) 2_656 . . . ?
O3 Cd2 N3 C16 128.4(4) 2_656 . . . ?
O1 Cd2 N3 C16 -142.8(4) . . . . ?
C25 Cd2 N3 C16 -116.0(4) . . . . ?
O10 Cd2 N3 C15 -177.0(3) . . . . ?
O2 Cd2 N3 C15 100.5(4) . . . . ?
N1 Cd2 N3 C15 -23.6(6) . . . . ?
O4 Cd2 N3 C15 -95.7(4) 2_656 . . . ?
O3 Cd2 N3 C15 -41.5(3) 2_656 . . . ?
O1 Cd2 N3 C15 47.3(4) . . . . ?
C25 Cd2 N3 C15 74.1(4) . . . . ?
C5 C1 C2 C3 -2.5(8) . . . . ?
C6 C1 C2 C3 177.4(5) . . . . ?
C4 N1 C3 C2 4.1(8) . . . . ?
Cd2 N1 C3 C2 -169.5(4) . . . . ?
C1 C2 C3 N1 -2.2(8) . . . . ?
C3 N1 C4 C5 -1.5(9) . . . . ?
Cd2 N1 C4 C5 171.8(5) . . . . ?
N1 C4 C5 C1 -3.1(11) . . . . ?
C6 C1 C5 C4 -174.9(6) . . . . ?
C2 C1 C6 C7 -11.9(9) . . . . ?
C5 C1 C6 C7 167.9(6) . . . . ?
C1 C6 C7 C8 177.9(5) . . . . ?
C9 N2 C8 C12 -2.0(8) . . . . ?
Cd1 N2 C8 C12 -174.9(4) . . . . ?
C9 N2 C8 C7 178.1(5) . . . . ?
Cd1 N2 C8 C7 5.2(7) . . . . ?
C6 C7 C8 N2 -172.3(5) . . . . ?
C6 C7 C8 C12 7.8(9) . . . . ?
C8 N2 C9 C10 2.1(9) . . . . ?
Cd1 N2 C9 C10 175.8(6) . . . . ?
N2 C9 C10 C11 -1.9(11) . . . . ?
C9 C10 C11 C12 1.6(11) . . . . ?
C10 C11 C12 C8 -1.6(10) . . . . ?
N2 C8 C12 C11 1.8(9) . . . . ?
C7 C8 C12 C11 -178.3(6) . . . . ?
C17 C13 C14 C15 -0.2(8) . . . . ?
C18 C13 C14 C15 179.6(5) . . . . ?
C16 N3 C15 C14 -0.6(8) . . . . ?
Cd2 N3 C15 C14 170.2(4) . . . . ?
C13 C14 C15 N3 0.9(8) . . . . ?
C15 N3 C16 C17 -0.3(7) . . . . ?
Cd2 N3 C16 C17 -170.2(4) . . . . ?
N3 C16 C17 C13 1.0(8) . . . . ?
C14 C13 C17 C16 -0.7(8) . . . . ?
C18 C13 C17 C16 179.5(5) . . . . ?
C17 C13 C18 C19 -167.6(5) . . . . ?
C14 C13 C18 C19 12.7(9) . . . . ?
C13 C18 C19 C20 -178.9(5) . . . . ?
C21 N4 C20 C24 0.6(7) . . . . ?
Cd1 N4 C20 C24 178.7(4) 4_666 . . . ?
C21 N4 C20 C19 -177.0(4) . . . . ?
Cd1 N4 C20 C19 1.1(6) 4_666 . . . ?
C18 C19 C20 N4 176.5(5) . . . . ?
C18 C19 C20 C24 -1.0(9) . . . . ?
C20 N4 C21 C22 -0.3(8) . . . . ?
Cd1 N4 C21 C22 -178.6(4) 4_666 . . . ?
N4 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 C24 2.1(9) . . . . ?
C22 C23 C24 C20 -1.8(9) . . . . ?
N4 C20 C24 C23 0.4(8) . . . . ?
C19 C20 C24 C23 177.8(5) . . . . ?
Cd2 O2 C25 O1 -1.0(5) . . . . ?
Cd2 O2 C25 C26 176.8(3) . . . . ?
Cd2 O1 C25 O2 1.0(4) . . . . ?
Cd2 O1 C25 C26 -176.8(3) . . . . ?
O10 Cd2 C25 O2 0.7(3) . . . . ?
N3 Cd2 C25 O2 103.0(3) . . . . ?
N1 Cd2 C25 O2 -95.5(3) . . . . ?
O4 Cd2 C25 O2 -174.1(5) 2_656 . . . ?
O3 Cd2 C25 O2 -174.9(3) 2_656 . . . ?
O1 Cd2 C25 O2 -179.0(4) . . . . ?
O10 Cd2 C25 O1 179.7(2) . . . . ?
N3 Cd2 C25 O1 -77.9(3) . . . . ?
O2 Cd2 C25 O1 179.0(4) . . . . ?
N1 Cd2 C25 O1 83.5(3) . . . . ?
O4 Cd2 C25 O1 4.9(8) 2_656 . . . ?
O3 Cd2 C25 O1 4.1(3) 2_656 . . . ?
O2 C25 C26 C27 -175.4(4) . . . . ?
O1 C25 C26 C27 2.5(6) . . . . ?
O2 C25 C26 C31 3.1(6) . . . . ?
O1 C25 C26 C31 -179.0(4) . . . . ?
C31 C26 C27 C28 -0.8(7) . . . . ?
C25 C26 C27 C28 177.7(5) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C27 C28 C29 C30 -1.0(8) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C28 C29 C30 C32 -178.2(4) . . . . ?
C27 C26 C31 C30 -0.2(6) . . . . ?
C25 C26 C31 C30 -178.8(4) . . . . ?
C29 C30 C31 C26 0.6(6) . . . . ?
C32 C30 C31 C26 178.8(4) . . . . ?
Cd2 O3 C32 O4 2.5(4) 2_646 . . . ?
Cd2 O3 C32 C30 -176.6(3) 2_646 . . . ?
Cd2 O4 C32 O3 -2.5(4) 2_646 . . . ?
Cd2 O4 C32 C30 176.6(3) 2_646 . . . ?
C31 C30 C32 O3 -6.2(6) . . . . ?
C29 C30 C32 O3 172.0(4) . . . . ?
C31 C30 C32 O4 174.6(4) . . . . ?
C29 C30 C32 O4 -7.2(7) . . . . ?
Cd1 O5 C33 O6 0.2(5) . . . . ?
Cd1 O5 C33 C34 -177.3(4) . . . . ?
Cd1 O6 C33 O5 -0.2(5) . . . . ?
Cd1 O6 C33 C34 177.3(4) . . . . ?
O8 Cd1 C33 O5 160.7(2) 2 . . . ?
N4 Cd1 C33 O5 -4.6(3) 4_465 . . . ?
O6 Cd1 C33 O5 179.8(5) . . . . ?
O9 Cd1 C33 O5 76.6(3) . . . . ?
N2 Cd1 C33 O5 -105.9(3) . . . . ?
O8 Cd1 C33 O6 -19.1(4) 2 . . . ?
N4 Cd1 C33 O6 175.5(3) 4_465 . . . ?
O9 Cd1 C33 O6 -103.3(3) . . . . ?
N2 Cd1 C33 O6 74.2(3) . . . . ?
O5 Cd1 C33 O6 -179.8(5) . . . . ?
O5 C33 C34 C35 164.1(4) . . . . ?
O6 C33 C34 C35 -13.4(7) . . . . ?
O5 C33 C34 C39 -14.1(7) . . . . ?
O6 C33 C34 C39 168.3(4) . . . . ?
C39 C34 C35 C36 0.9(7) . . . . ?
C33 C34 C35 C36 -177.3(4) . . . . ?
C34 C35 C36 C37 -3.1(7) . . . . ?
C34 C35 C36 C40 174.5(4) . . . . ?
C35 C36 C37 C38 1.7(7) . . . . ?
C40 C36 C37 C38 -175.8(4) . . . . ?
C36 C37 C38 C39 1.9(8) . . . . ?
C37 C38 C39 C34 -4.0(8) . . . . ?
C35 C34 C39 C38 2.6(7) . . . . ?
C33 C34 C39 C38 -179.1(4) . . . . ?
Cd1 O8 C40 O7 -3.4(7) 2_545 . . . ?
Cd1 O8 C40 C36 177.5(3) 2_545 . . . ?
C35 C36 C40 O7 5.8(7) . . . . ?
C37 C36 C40 O7 -176.7(5) . . . . ?
C35 C36 C40 O8 -175.2(4) . . . . ?
C37 C36 C40 O8 2.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.088

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 737264'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26.50 N4 O6.25 Zn'
_chemical_formula_weight         632.44

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                   14.9754(11)
_cell_length_b                   11.6808(8)
_cell_length_c                   20.0188(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9630(10)
_cell_angle_gamma                90.00
_cell_volume                     3311.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4105
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1306
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.781330
_exptl_absorpt_correction_T_max  1.000000
_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  'APEX II 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            17570
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5832
_reflns_number_gt                4039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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)+(0.1346P)²+2.2012P] 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         5832
_refine_ls_number_parameters     564
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.2159
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.090
_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 0.00004(4) 1.08385(4) 0.41678(2) 0.0365(2) Uani 1 1 d . . .
O1 O -0.0202(3) 0.9174(3) 0.42611(18) 0.0488(9) Uani 1 1 d . A .
O2 O 0.0119(3) 0.7965(3) 0.51583(15) 0.0458(9) Uani 1 1 d . . .
O3 O -0.0289(4) 0.7702(3) 0.18878(18) 0.0775(14) Uani 1 1 d . A .
O4 O -0.0135(3) 0.5844(3) 0.17805(17) 0.0512(9) Uani 1 1 d . . .
O5 O 0.0491(4) 0.4171(3) 0.41721(18) 0.0671(13) Uani 1 1 d . . .
H5 H 0.0437 0.3703 0.3863 0.103 Uiso 1 1 calc R . .
N1 N -0.1535(5) 1.1075(11) 0.3645(5) 0.060(5) Uani 0.62(2) 1 d PGU A 1
C1 C -0.1969(6) 1.0196(10) 0.3186(6) 0.060(4) Uani 0.62(2) 1 d PGU A 1
H1A H -0.1612 0.9587 0.3113 0.072 Uiso 0.62(2) 1 calc PR A 1
C2 C -0.2937(7) 1.0227(9) 0.2837(7) 0.077(4) Uani 0.62(2) 1 d PGDU A 1
H2A H -0.3227 0.9638 0.2530 0.093 Uiso 0.62(2) 1 calc PR A 1
C3 C -0.3471(6) 1.1137(10) 0.2946(6) 0.116(14) Uani 0.62(2) 1 d PGDU A 1
C4 C -0.3037(8) 1.2016(10) 0.3405(6) 0.081(4) Uani 0.62(2) 1 d PGDU A 1
H4A H -0.3395 1.2626 0.3478 0.098 Uiso 0.62(2) 1 calc PR A 1
C5 C -0.2070(8) 1.1985(10) 0.3754(6) 0.076(5) Uani 0.62(2) 1 d PGU A 1
H5A H -0.1779 1.2574 0.4061 0.091 Uiso 0.62(2) 1 calc PR A 1
C6 C -0.4486(6) 1.1234(10) 0.2529(7) 0.067(4) Uani 0.62(2) 1 d PDU A 1
H6A H -0.4794 1.1894 0.2596 0.080 Uiso 0.62(2) 1 calc PR A 1
C8 C -0.6010(5) 1.0534(10) 0.1645(5) 0.076(4) Uani 0.62(2) 1 d PGDU A 1
C9 C -0.6639(6) 1.1186(12) 0.1865(4) 0.084(4) Uani 0.62(2) 1 d PGDU A 1
H9A H -0.6424 1.1606 0.2281 0.100 Uiso 0.62(2) 1 calc PR A 1
C10 C -0.7590(6) 1.1209(14) 0.1462(5) 0.090(5) Uani 0.62(2) 1 d PGU A 1
H10A H -0.8011 1.1645 0.1610 0.108 Uiso 0.62(2) 1 calc PR A 1
C11 C -0.7912(5) 1.0581(12) 0.0840(6) 0.090(4) Uani 0.62(2) 1 d PGU A 1
H11A H -0.8548 1.0596 0.0571 0.108 Uiso 0.62(2) 1 calc PR A 1
C12 C -0.7282(7) 0.9929(11) 0.0620(6) 0.103(5) Uani 0.62(2) 1 d PGU A 1
H12A H -0.7497 0.9509 0.0204 0.124 Uiso 0.62(2) 1 calc PR A 1
N2 N -0.6331(6) 0.9906(10) 0.1022(6) 0.101(5) Uani 0.62(2) 1 d PGDU A 1
C7 C -0.5000(6) 1.0479(13) 0.2072(6) 0.075(4) Uani 0.62(2) 1 d PDU A 1
H7A H -0.4681 0.9825 0.2010 0.091 Uiso 0.62(2) 1 calc PR A 1
N3 N 0.1462(8) 1.0734(14) 0.4657(7) 0.049(7) Uani 0.46(2) 1 d PGU A 1
C13 C 0.1958(10) 0.9736(13) 0.4638(9) 0.072(6) Uani 0.46(2) 1 d PGU A 1
H13A H 0.1639 0.9089 0.4411 0.086 Uiso 0.46(2) 1 calc PR A 1
C14 C 0.2932(10) 0.9704(12) 0.4959(9) 0.081(6) Uani 0.46(2) 1 d PGDU A 1
H14A H 0.3264 0.9036 0.4946 0.098 Uiso 0.46(2) 1 calc PR A 1
C15 C 0.3410(8) 1.0670(13) 0.5298(9) 0.110(13) Uani 0.46(2) 1 d PGDU A 1
C16 C 0.2913(10) 1.1669(12) 0.5317(8) 0.066(5) Uani 0.46(2) 1 d PGDU A 1
H16A H 0.3233 1.2316 0.5544 0.080 Uiso 0.46(2) 1 calc PR A 1
C17 C 0.1939(10) 1.1701(12) 0.4996(8) 0.056(4) Uani 0.46(2) 1 d PGU A 1
H17A H 0.1607 1.2369 0.5008 0.067 Uiso 0.46(2) 1 calc PR A 1
C18 C 0.4376(10) 1.0523(18) 0.5794(11) 0.109(9) Uani 0.46(2) 1 d PDU A 1
H18A H 0.4462 0.9936 0.6123 0.131 Uiso 0.46(2) 1 calc PR A 1
C20 C 0.6098(9) 1.1023(17) 0.6300(9) 0.110(8) Uani 0.46(2) 1 d PGDU A 1
C21 C 0.6627(10) 1.2016(15) 0.6504(9) 0.095(7) Uani 0.46(2) 1 d PGDU A 1
H21A H 0.6333 1.2728 0.6416 0.114 Uiso 0.46(2) 1 calc PR A 1
C22 C 0.7597(10) 1.1947(16) 0.6841(10) 0.100(7) Uani 0.46(2) 1 d PGU A 1
H22A H 0.7951 1.2612 0.6977 0.119 Uiso 0.46(2) 1 calc PR A 1
C23 C 0.8036(9) 1.0884(18) 0.6972(10) 0.138(11) Uani 0.46(2) 1 d PGU A 1
H23A H 0.8685 1.0837 0.7197 0.166 Uiso 0.46(2) 1 calc PR A 1
C24 C 0.7507(12) 0.9891(16) 0.6768(10) 0.127(9) Uani 0.46(2) 1 d PGU A 1
H24A H 0.7801 0.9179 0.6856 0.152 Uiso 0.46(2) 1 calc PR A 1
N4 N 0.6537(12) 0.9960(15) 0.6432(10) 0.138(8) Uani 0.46(2) 1 d PGDU A 1
C19 C 0.5121(10) 1.112(2) 0.5824(11) 0.172(16) Uani 0.46(2) 1 d PDU A 1
H19A H 0.5018 1.1700 0.5491 0.206 Uiso 0.46(2) 1 calc PR A 1
N1' N -0.1547(9) 1.0913(16) 0.3646(9) 0.054(8) Uani 0.38(2) 1 d PGU A 2
C1' C -0.2087(12) 0.9953(13) 0.3364(11) 0.074(8) Uani 0.38(2) 1 d PGU A 2
H1'A H -0.1805 0.9235 0.3415 0.089 Uiso 0.38(2) 1 calc PR A 2
C2' C -0.3047(12) 1.0068(12) 0.3005(11) 0.101(10) Uani 0.38(2) 1 d PGDU A 2
H2'A H -0.3409 0.9426 0.2816 0.121 Uiso 0.38(2) 1 calc PR A 2
C3' C -0.3468(9) 1.1142(14) 0.2929(8) 0.057(11) Uani 0.38(2) 1 d PGDU A 2
C4' C -0.2928(11) 1.2102(11) 0.3212(10) 0.069(6) Uani 0.38(2) 1 d PGDU A 2
H4'A H -0.3210 1.2820 0.3161 0.083 Uiso 0.38(2) 1 calc PR A 2
C5' C -0.1967(10) 1.1987(14) 0.3570(10) 0.045(5) Uani 0.38(2) 1 d PGU A 2
H5'A H -0.1606 1.2629 0.3759 0.054 Uiso 0.38(2) 1 calc PR A 2
C6' C -0.4509(10) 1.122(2) 0.2754(16) 0.162(19) Uani 0.38(2) 1 d PDU A 2
H6'A H -0.4813 1.1465 0.3065 0.195 Uiso 0.38(2) 1 calc PR A 2
C8' C -0.5984(11) 1.086(2) 0.1760(11) 0.094(9) Uani 0.38(2) 1 d PGDU A 2
C9' C -0.6534(14) 1.175(2) 0.1874(10) 0.103(9) Uani 0.38(2) 1 d PGDU A 2
H9'A H -0.6263 1.2305 0.2210 0.123 Uiso 0.38(2) 1 calc PR A 2
C10' C -0.7490(14) 1.180(2) 0.1486(13) 0.162(15) Uani 0.38(2) 1 d PGU A 2
H10B H -0.7858 1.2397 0.1562 0.194 Uiso 0.38(2) 1 calc PR A 2
C11' C -0.7894(12) 1.097(2) 0.0983(12) 0.120(12) Uani 0.38(2) 1 d PGU A 2
H11B H -0.8534 1.1005 0.0723 0.144 Uiso 0.38(2) 1 calc PR A 2
C12' C -0.7344(13) 1.0079(19) 0.0869(13) 0.093(8) Uani 0.38(2) 1 d PGU A 2
H12B H -0.7615 0.9521 0.0533 0.112 Uiso 0.38(2) 1 calc PR A 2
N2' N -0.6389(12) 1.0024(17) 0.1258(13) 0.100(8) Uani 0.38(2) 1 d PGDU A 2
C7' C -0.4950(13) 1.088(2) 0.2095(12) 0.114(13) Uani 0.38(2) 1 d PDU A 2
H7'A H -0.4581 1.0651 0.1826 0.136 Uiso 0.38(2) 1 calc PR A 2
N3' N 0.1553(7) 1.0804(13) 0.4680(6) 0.052(6) Uani 0.54(2) 1 d PGU A 2
C13' C 0.2011(8) 0.9763(11) 0.4880(8) 0.060(4) Uani 0.54(2) 1 d PGU A 2
H13B H 0.1668 0.9084 0.4791 0.072 Uiso 0.54(2) 1 calc PR A 2
C14' C 0.2982(8) 0.9736(10) 0.5215(8) 0.072(4) Uani 0.54(2) 1 d PGDU A 2
H14B H 0.3289 0.9039 0.5350 0.086 Uiso 0.54(2) 1 calc PR A 2
C15' C 0.3496(7) 1.0750(10) 0.5350(6) 0.061(6) Uani 0.54(2) 1 d PGDU A 2
C16' C 0.3038(9) 1.1791(9) 0.5149(8) 0.096(7) Uani 0.54(2) 1 d PGDU A 2
H16B H 0.3381 1.2470 0.5239 0.115 Uiso 0.54(2) 1 calc PR A 2
C17' C 0.2066(9) 1.1818(11) 0.4814(8) 0.076(5) Uani 0.54(2) 1 d PGU A 2
H17B H 0.1760 1.2515 0.4680 0.091 Uiso 0.54(2) 1 calc PR A 2
C18' C 0.4529(8) 1.0685(14) 0.5661(8) 0.090(6) Uani 0.54(2) 1 d PDU A 2
H18B H 0.4818 0.9978 0.5668 0.108 Uiso 0.54(2) 1 calc PR A 2
C19' C 0.5061(7) 1.1558(14) 0.5927(8) 0.091(5) Uani 0.54(2) 1 d PDU A 2
H19B H 0.4784 1.2272 0.5925 0.109 Uiso 0.54(2) 1 calc PR A 2
C20' C 0.6097(6) 1.1443(11) 0.6233(7) 0.094(5) Uani 0.54(2) 1 d PGDU A 2
C21' C 0.6663(7) 1.2385(9) 0.6231(9) 0.090(5) Uani 0.54(2) 1 d PGDU A 2
H21B H 0.6398 1.3042 0.5984 0.108 Uiso 0.54(2) 1 calc PR A 2
C22' C 0.7626(7) 1.2344(11) 0.6599(9) 0.104(6) Uani 0.54(2) 1 d PGU A 2
H22B H 0.8004 1.2974 0.6597 0.125 Uiso 0.54(2) 1 calc PR A 2
C23' C 0.8022(7) 1.1361(15) 0.6968(8) 0.112(6) Uani 0.54(2) 1 d PGU A 2
H23B H 0.8666 1.1334 0.7214 0.135 Uiso 0.54(2) 1 calc PR A 2
C24' C 0.7455(8) 1.0419(16) 0.6971(9) 0.123(7) Uani 0.54(2) 1 d PGU A 2
H24B H 0.7720 0.9762 0.7218 0.147 Uiso 0.54(2) 1 calc PR A 2
N4' N 0.6493(8) 1.0460(13) 0.6603(8) 0.131(7) Uani 0.54(2) 1 d PGDU A 2
C25 C -0.0001(3) 0.8203(4) 0.4523(2) 0.0334(10) Uani 1 1 d . . .
C26 C 0.0075(3) 0.7238(4) 0.4047(2) 0.0325(10) Uani 1 1 d . A .
C27 C -0.0069(3) 0.7442(4) 0.3341(2) 0.0348(10) Uani 1 1 d . . .
H27A H -0.0195 0.8180 0.3161 0.042 Uiso 1 1 calc R A .
C28 C -0.0024(3) 0.6537(4) 0.2899(2) 0.0332(10) Uani 1 1 d . A .
C29 C -0.0158(4) 0.6727(4) 0.2133(2) 0.0393(11) Uani 1 1 d . . .
C30 C 0.0171(4) 0.5450(4) 0.3175(2) 0.0404(11) Uani 1 1 d . . .
H30A H 0.0204 0.4846 0.2881 0.049 Uiso 1 1 calc R A .
C31 C 0.0318(4) 0.5245(4) 0.3885(2) 0.0432(12) Uani 1 1 d . A .
C32 C 0.0282(4) 0.6147(4) 0.4329(2) 0.0392(11) Uani 1 1 d . . .
H32A H 0.0395 0.6020 0.4808 0.047 Uiso 1 1 calc R A .
O6 O 0.6015(11) 0.7608(17) 0.6474(10) 0.188(8) Uani 0.50 1 d P . .
O7 O 0.7549(13) 0.644(2) 0.6593(12) 0.227(11) Uani 0.50 1 d P . .
O8 O 0.5454(18) 0.326(3) 0.4476(16) 0.177(16) 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 O4 1.973(3) 2 ?
Zn1 O1 1.985(3) . ?
Zn1 O2 1.990(3) 3_576 ?
Zn1 N3 2.089(12) . ?
Zn1 N1' 2.215(12) . ?
Zn1 N1 2.212(8) . ?
Zn1 N3' 2.211(9) . ?
O1 C25 1.245(5) . ?
O2 C25 1.255(5) . ?
O2 Zn1 1.990(3) 3_576 ?
O3 C29 1.230(6) . ?
O4 C29 1.255(5) . ?
O4 Zn1 1.973(3) 2_545 ?
O5 C31 1.363(5) . ?
O5 H5 0.8200 . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 C6 1.482(7) . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.324(9) . ?
C6 H6A 0.9300 . ?
C8 C9 1.3900 . ?
C8 N2 1.3900 . ?
C8 C7 1.478(7) . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 N2 1.3900 . ?
C12 H12A 0.9300 . ?
C7 H7A 0.9300 . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 C16 1.3900 . ?
C15 C18 1.474(8) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.303(10) . ?
C18 H18A 0.9300 . ?
C20 C21 1.3900 . ?
C20 N4 1.3900 . ?
C20 C19 1.465(8) . ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 N4 1.3900 . ?
C24 H24A 0.9300 . ?
C19 H19A 0.9300 . ?
N1' C1' 1.3900 . ?
N1' C5' 1.3900 . ?
C1' C2' 1.3900 . ?
C1' H1'A 0.9300 . ?
C2' C3' 1.3900 . ?
C2' H2'A 0.9300 . ?
C3' C4' 1.3900 . ?
C3' C6' 1.487(9) . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9300 . ?
C5' H5'A 0.9300 . ?
C6' C7' 1.328(10) . ?
C6' H6'A 0.9300 . ?
C8' C9' 1.3900 . ?
C8' N2' 1.3900 . ?
C8' C7' 1.474(8) . ?
C9' C10' 1.3900 . ?
C9' H9'A 0.9300 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9300 . ?
C11' C12' 1.3900 . ?
C11' H11B 0.9300 . ?
C12' N2' 1.3900 . ?
C12' H12B 0.9300 . ?
C7' H7'A 0.9300 . ?
N3' C13' 1.3900 . ?
N3' C17' 1.3900 . ?
C13' C14' 1.3900 . ?
C13' H13B 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14B 0.9300 . ?
C15' C16' 1.3900 . ?
C15' C18' 1.471(7) . ?
C16' C17' 1.3900 . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C18' C19' 1.296(9) . ?
C18' H18B 0.9300 . ?
C19' C20' 1.476(7) . ?
C19' H19B 0.9300 . ?
C20' C21' 1.3900 . ?
C20' N4' 1.3900 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9300 . ?
C22' C23' 1.3900 . ?
C22' H22B 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9300 . ?
C24' N4' 1.3900 . ?
C24' H24B 0.9300 . ?
C25 C26 1.504(6) . ?
C26 C27 1.379(6) . ?
C26 C32 1.388(6) . ?
C27 C28 1.396(6) . ?
C27 H27A 0.9300 . ?
C28 C30 1.379(7) . ?
C28 C29 1.498(6) . ?
C30 C31 1.385(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.393(6) . ?
C32 H32A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 99.24(13) 2 . ?
O4 Zn1 O2 135.18(13) 2 3_576 ?
O1 Zn1 O2 125.00(13) . 3_576 ?
O4 Zn1 N3 91.8(5) 2 . ?
O1 Zn1 N3 93.8(5) . . ?
O2 Zn1 N3 92.1(5) 3_576 . ?
O4 Zn1 N1' 88.0(5) 2 . ?
O1 Zn1 N1' 85.0(5) . . ?
O2 Zn1 N1' 89.0(5) 3_576 . ?
N3 Zn1 N1' 178.7(7) . . ?
O4 Zn1 N1 87.6(3) 2 . ?
O1 Zn1 N1 90.1(4) . . ?
O2 Zn1 N1 85.7(3) 3_576 . ?
N3 Zn1 N1 176.2(6) . . ?
N1' Zn1 N1 5.1(7) . . ?
O4 Zn1 N3' 91.6(3) 2 . ?
O1 Zn1 N3' 96.0(4) . . ?
O2 Zn1 N3' 90.6(4) 3_576 . ?
N3 Zn1 N3' 2.3(8) . . ?
N1' Zn1 N3' 179.0(6) . . ?
N1 Zn1 N3' 173.9(5) . . ?
C25 O1 Zn1 155.4(3) . . ?
C25 O2 Zn1 121.1(3) . 3_576 ?
C29 O4 Zn1 125.0(3) . 2_545 ?
C31 O5 H5 109.5 . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn1 114.3(5) . . ?
C5 N1 Zn1 125.6(5) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 120.5(4) . . ?
C4 C3 C6 119.3(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C7 C6 C3 126.7(7) . . ?
C7 C6 H6A 116.6 . . ?
C3 C6 H6A 116.6 . . ?
C9 C8 N2 120.0 . . ?
C9 C8 C7 120.9(4) . . ?
N2 C8 C7 119.1(4) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 N2 120.0 . . ?
C11 C12 H12A 120.0 . . ?
N2 C12 H12A 120.0 . . ?
C12 N2 C8 120.0 . . ?
C6 C7 C8 128.9(8) . . ?
C6 C7 H7A 115.6 . . ?
C8 C7 H7A 115.6 . . ?
C13 N3 C17 120.0 . . ?
C13 N3 Zn1 122.1(8) . . ?
C17 N3 Zn1 117.9(8) . . ?
C14 C13 N3 120.0 . . ?
C14 C13 H13A 120.0 . . ?
N3 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 118.0(5) . . ?
C16 C15 C18 119.4(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 N3 120.0 . . ?
C16 C17 H17A 120.0 . . ?
N3 C17 H17A 120.0 . . ?
C19 C18 C15 127.1(18) . . ?
C19 C18 H18A 116.3 . . ?
C15 C18 H18A 116.6 . . ?
C21 C20 N4 120.0 . . ?
C21 C20 C19 118.7(4) . . ?
N4 C20 C19 120.0(4) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 N4 120.0 . . ?
C23 C24 H24A 120.0 . . ?
N4 C24 H24A 120.0 . . ?
C24 N4 C20 120.0 . . ?
C18 C19 C20 131.2(18) . . ?
C18 C19 H19A 114.3 . . ?
C20 C19 H19A 114.5 . . ?
C1' N1' C5' 120.0 . . ?
C1' N1' Zn1 123.1(9) . . ?
C5' N1' Zn1 116.8(9) . . ?
N1' C1' C2' 120.0 . . ?
N1' C1' H1'A 120.0 . . ?
C2' C1' H1'A 120.0 . . ?
C1' C2' C3' 120.0 . . ?
C1' C2' H2'A 120.0 . . ?
C3' C2' H2'A 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' C6' 118.2(5) . . ?
C2' C3' C6' 118.7(5) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C4' C5' N1' 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
N1' C5' H5'A 120.0 . . ?
C7' C6' C3' 110.2(18) . . ?
C7' C6' H6'A 124.9 . . ?
C3' C6' H6'A 124.9 . . ?
C9' C8' N2' 120.0 . . ?
C9' C8' C7' 120.0(4) . . ?
N2' C8' C7' 119.4(4) . . ?
C8' C9' C10' 120.0 . . ?
C8' C9' H9'A 120.0 . . ?
C10' C9' H9'A 120.0 . . ?
C11' C10' C9' 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11B 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C11' C12' N2' 120.0 . . ?
C11' C12' H12B 120.0 . . ?
N2' C12' H12B 120.0 . . ?
C12' N2' C8' 120.0 . . ?
C6' C7' C8' 124.9(16) . . ?
C6' C7' H7'A 117.6 . . ?
C8' C7' H7'A 117.5 . . ?
C13' N3' C17' 120.0 . . ?
C13' N3' Zn1 119.5(6) . . ?
C17' N3' Zn1 120.5(6) . . ?
C14' C13' N3' 120.0 . . ?
C14' C13' H13B 120.0 . . ?
N3' C13' H13B 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' H14B 120.0 . . ?
C15' C14' H14B 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' C18' 121.5(4) . . ?
C14' C15' C18' 118.4(4) . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16B 120.0 . . ?
C17' C16' H16B 120.0 . . ?
C16' C17' N3' 120.0 . . ?
C16' C17' H17B 120.0 . . ?
N3' C17' H17B 120.0 . . ?
C19' C18' C15' 123.9(10) . . ?
C19' C18' H18B 118.0 . . ?
C15' C18' H18B 118.1 . . ?
C18' C19' C20' 122.3(10) . . ?
C18' C19' H19B 118.8 . . ?
C20' C19' H19B 118.8 . . ?
C21' C20' N4' 120.0 . . ?
C21' C20' C19' 119.2(4) . . ?
N4' C20' C19' 120.5(4) . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22B 120.0 . . ?
C21' C22' H22B 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C23' C24' N4' 120.0 . . ?
C23' C24' H24B 120.0 . . ?
N4' C24' H24B 120.0 . . ?
C24' N4' C20' 120.0 . . ?
O1 C25 O2 124.3(4) . . ?
O1 C25 C26 118.2(4) . . ?
O2 C25 C26 117.4(4) . . ?
C27 C26 C32 121.0(4) . . ?
C27 C26 C25 120.1(4) . . ?
C32 C26 C25 119.0(4) . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C30 C28 C27 119.4(4) . . ?
C30 C28 C29 119.2(4) . . ?
C27 C28 C29 121.3(4) . . ?
O3 C29 O4 124.5(4) . . ?
O3 C29 C28 119.8(4) . . ?
O4 C29 C28 115.7(4) . . ?
C28 C30 C31 120.9(4) . . ?
C28 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
O5 C31 C30 122.3(4) . . ?
O5 C31 C32 117.9(4) . . ?
C30 C31 C32 119.7(4) . . ?
C26 C32 C31 119.2(4) . . ?
C26 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 O1 C25 115.4(8) 2 . . . ?
O2 Zn1 O1 C25 -72.2(8) 3_576 . . . ?
N3 Zn1 O1 C25 22.9(9) . . . . ?
N1' Zn1 O1 C25 -157.5(9) . . . . ?
N1 Zn1 O1 C25 -156.9(9) . . . . ?
N3' Zn1 O1 C25 22.9(9) . . . . ?
O4 Zn1 N1 C1 60.8(7) 2 . . . ?
O1 Zn1 N1 C1 -38.4(7) . . . . ?
O2 Zn1 N1 C1 -163.5(7) 3_576 . . . ?
N1' Zn1 N1 C1 -32(8) . . . . ?
O4 Zn1 N1 C5 -120.9(8) 2 . . . ?
O1 Zn1 N1 C5 139.9(8) . . . . ?
O2 Zn1 N1 C5 14.8(8) 3_576 . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Zn1 N1 C1 C2 178.4(8) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 174.4(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C3 C4 C5 -174.5(11) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Zn1 N1 C5 C4 -178.2(9) . . . . ?
C2 C3 C6 C7 5(2) . . . . ?
C4 C3 C6 C7 179.8(17) . . . . ?
N2 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 -178.8(10) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 N2 0.0 . . . . ?
C11 C12 N2 C8 0.0 . . . . ?
C9 C8 N2 C12 0.0 . . . . ?
C7 C8 N2 C12 178.8(10) . . . . ?
C3 C6 C7 C8 180.0(3) . . . . ?
C9 C8 C7 C6 -25(2) . . . . ?
N2 C8 C7 C6 155.9(17) . . . . ?
O4 Zn1 N3 C13 -72.0(9) 2 . . . ?
O1 Zn1 N3 C13 27.3(9) . . . . ?
O2 Zn1 N3 C13 152.6(9) 3_576 . . . ?
N3' Zn1 N3 C13 -152(19) . . . . ?
O4 Zn1 N3 C17 106.9(8) 2 . . . ?
O1 Zn1 N3 C17 -153.8(8) . . . . ?
O2 Zn1 N3 C17 -28.5(9) 3_576 . . . ?
C17 N3 C13 C14 0.0 . . . . ?
Zn1 N3 C13 C14 178.9(11) . . . . ?
N3 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 163.1(16) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C18 C15 C16 C17 -162.9(16) . . . . ?
C15 C16 C17 N3 0.0 . . . . ?
C13 N3 C17 C16 0.0 . . . . ?
Zn1 N3 C17 C16 -178.9(10) . . . . ?
C14 C15 C18 C19 132(3) . . . . ?
C16 C15 C18 C19 -65(3) . . . . ?
N4 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C22 -167.8(13) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 N4 0.0 . . . . ?
C23 C24 N4 C20 0.0 . . . . ?
C21 C20 N4 C24 0.0 . . . . ?
C19 C20 N4 C24 167.7(13) . . . . ?
C15 C18 C19 C20 180.0(4) . . . . ?
C21 C20 C19 C18 -145(3) . . . . ?
N4 C20 C19 C18 47(3) . . . . ?
O4 Zn1 N1' C1' 80.3(10) 2 . . . ?
O1 Zn1 N1' C1' -19.1(10) . . . . ?
O2 Zn1 N1' C1' -144.4(10) 3_576 . . . ?
N1 Zn1 N1' C1' 167(9) . . . . ?
O4 Zn1 N1' C5' -96.0(10) 2 . . . ?
O1 Zn1 N1' C5' 164.6(10) . . . . ?
O2 Zn1 N1' C5' 39.4(10) 3_576 . . . ?
N1 Zn1 N1' C5' -9(8) . . . . ?
C5' N1' C1' C2' 0.0 . . . . ?
Zn1 N1' C1' C2' -176.1(12) . . . . ?
N1' C1' C2' C3' 0.0 . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C1' C2' C3' C6' -161.1(18) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C6' C3' C4' C5' 161.2(18) . . . . ?
C3' C4' C5' N1' 0.0 . . . . ?
C1' N1' C5' C4' 0.0 . . . . ?
Zn1 N1' C5' C4' 176.4(11) . . . . ?
C4' C3' C6' C7' 128(2) . . . . ?
C2' C3' C6' C7' -71(3) . . . . ?
N2' C8' C9' C10' 0.0 . . . . ?
C7' C8' C9' C10' 171.3(14) . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' N2' 0.0 . . . . ?
C11' C12' N2' C8' 0.0 . . . . ?
C9' C8' N2' C12' 0.0 . . . . ?
C7' C8' N2' C12' -171.3(14) . . . . ?
O4 Zn1 N3' C13' -94.8(8) 2 . . . ?
O1 Zn1 N3' C13' 4.6(8) . . . . ?
O2 Zn1 N3' C13' 129.9(8) 3_576 . . . ?
C17' N3' C13' C14' 0.0 . . . . ?
Zn1 N3' C13' C14' -178.6(8) . . . . ?
N3' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C15' C18' -176.0(10) . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C18' C15' C16' C17' 175.8(10) . . . . ?
C15' C16' C17' N3' 0.0 . . . . ?
C13' N3' C17' C16' 0.0 . . . . ?
Zn1 N3' C17' C16' 178.6(9) . . . . ?
C14' C15' C18' C19' -166.8(18) . . . . ?
C16' C15' C18' C19' 17(2) . . . . ?
C15' C18' C19' C20' -180.0(3) . . . . ?
C18' C19' C20' C21' 152.5(17) . . . . ?
C19' C20' C21' C22' 171.3(12) . . . . ?
C19' C20' N4' C24' -171.2(12) . . . . ?
Zn1 O1 C25 O2 59.3(11) . . . . ?
Zn1 O1 C25 C26 -122.7(7) . . . . ?
Zn1 O2 C25 O1 -0.2(7) 3_576 . . . ?
Zn1 O2 C25 C26 -178.2(3) 3_576 . . . ?
O1 C25 C26 C27 0.6(7) . . . . ?
O2 C25 C26 C27 178.7(4) . . . . ?
O1 C25 C26 C32 -178.9(5) . . . . ?
O2 C25 C26 C32 -0.8(7) . . . . ?
C32 C26 C27 C28 1.3(7) . . . . ?
C25 C26 C27 C28 -178.2(4) . . . . ?
C26 C27 C28 C30 -0.5(7) . . . . ?
C26 C27 C28 C29 -178.9(4) . . . . ?
Zn1 O4 C29 O3 15.1(8) 2_545 . . . ?
Zn1 O4 C29 C28 -165.5(3) 2_545 . . . ?
C30 C28 C29 O3 -176.6(5) . . . . ?
C27 C28 C29 O3 1.8(8) . . . . ?
C30 C28 C29 O4 4.0(7) . . . . ?
C27 C28 C29 O4 -177.7(4) . . . . ?
C27 C28 C30 C31 0.3(8) . . . . ?
C29 C28 C30 C31 178.7(5) . . . . ?
C28 C30 C31 O5 178.4(5) . . . . ?
C28 C30 C31 C32 -0.9(8) . . . . ?
C27 C26 C32 C31 -1.8(8) . . . . ?
C25 C26 C32 C31 177.7(5) . . . . ?
O5 C31 C32 C26 -177.7(5) . . . . ?
C30 C31 C32 C26 1.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.107

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 737265'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 Cd2 N4 O16'
_chemical_formula_weight         1071.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   14.8550(7)
_cell_length_b                   18.3497(9)
_cell_length_c                   17.3074(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7860(10)
_cell_angle_gamma                90.00
_cell_volume                     4439.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8510
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.16

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.778881
_exptl_absorpt_correction_T_max  1.000000
_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  'APEX II 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            23646
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7781
_reflns_number_gt                6548
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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)+(0.0387P)²+2.7303P] 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         7781
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.960061(14) 0.751726(11) 1.105374(13) 0.03357(7) Uani 1 1 d . . .
Cd2 Cd 0.513737(14) 0.490902(10) 0.668421(12) 0.02808(7) Uani 1 1 d . . .
O1 O 0.97498(17) 0.64952(12) 1.19184(15) 0.0526(6) Uani 1 1 d . . .
O2 O 0.85238(16) 0.65389(12) 1.07730(14) 0.0465(5) Uani 1 1 d . . .
O3 O 1.04324(17) 0.41291(13) 1.33637(17) 0.0638(7) Uani 1 1 d . . .
O4 O 0.93333(15) 0.32631(11) 1.30939(14) 0.0458(5) Uani 1 1 d . . .
O5 O 0.64498(14) 0.44485(13) 1.09739(14) 0.0485(6) Uani 1 1 d . . .
H5 H 0.6257 0.4161 1.1246 0.073 Uiso 1 1 calc R . .
O6 O 0.49944(15) 0.61972(10) 0.69617(12) 0.0380(5) Uani 1 1 d . . .
O7 O 0.53782(15) 0.59072(10) 0.58792(12) 0.0391(5) Uani 1 1 d . . .
O8 O 0.49312(17) 0.87621(11) 0.77660(13) 0.0429(5) Uani 1 1 d . . .
O9 O 0.52477(15) 0.96467(10) 0.70419(12) 0.0378(5) Uani 1 1 d . . .
O10 O 0.59602(19) 0.83031(12) 0.47311(13) 0.0484(6) Uani 1 1 d . . .
H10 H 0.5932 0.8747 0.4671 0.073 Uiso 1 1 calc R . .
O11 O 0.8341(2) 0.80311(16) 1.1462(2) 0.0752(8) Uani 1 1 d . . .
H11A H 0.8557 0.8462 1.1482 0.113 Uiso 1 1 d R . .
O12 O 0.55839(18) 0.42179(12) 0.57583(13) 0.0527(6) Uani 1 1 d . . .
H12A H 0.5259 0.4221 0.5249 0.079 Uiso 1 1 d R . .
H12B H 0.5883 0.3828 0.5954 0.079 Uiso 1 1 d R . .
N1 N 1.08613(17) 0.69566(14) 1.06806(16) 0.0402(6) Uani 1 1 d . . .
N2 N 0.67109(18) 0.51058(14) 0.75844(15) 0.0390(6) Uani 1 1 d . . .
N3 N 0.87886(16) 0.80696(13) 0.98197(15) 0.0351(6) Uani 1 1 d . . .
N4 N 1.34960(17) 0.99633(13) 1.09453(15) 0.0366(6) Uani 1 1 d . . .
C1 C 1.0768(2) 0.64149(18) 1.01349(19) 0.0411(7) Uani 1 1 d . . .
C2 C 1.1748(2) 0.7148(2) 1.1158(2) 0.0569(10) Uani 1 1 d . . .
H2 H 1.1815 0.7516 1.1542 0.068 Uiso 1 1 calc R . .
C3 C 1.2559(2) 0.6826(3) 1.1106(3) 0.0785(14) Uani 1 1 d . . .
H3 H 1.3161 0.6980 1.1442 0.094 Uiso 1 1 calc R . .
C4 C 1.2467(3) 0.6273(3) 1.0548(3) 0.0795(14) Uani 1 1 d . . .
H4 H 1.3004 0.6042 1.0502 0.095 Uiso 1 1 calc R . .
C5 C 1.1568(2) 0.6070(2) 1.0062(2) 0.0628(11) Uani 1 1 d . . .
H5A H 1.1491 0.5698 0.9680 0.075 Uiso 1 1 calc R . .
C6 C 0.9794(2) 0.62163(18) 0.9626(2) 0.0429(7) Uani 1 1 d . . .
H6 H 0.9307 0.6526 0.9646 0.051 Uiso 1 1 calc R . .
C7 C 0.9539(2) 0.5645(2) 0.9146(2) 0.0526(9) Uani 1 1 d . . .
H7 H 1.0025 0.5334 0.9125 0.063 Uiso 1 1 calc R . .
C8 C 0.8559(2) 0.54517(19) 0.8638(2) 0.0453(8) Uani 1 1 d . . .
C9 C 0.7758(2) 0.57842(18) 0.8719(2) 0.0440(8) Uani 1 1 d . . .
H9 H 0.7822 0.6130 0.9127 0.053 Uiso 1 1 calc R . .
C10 C 0.6861(2) 0.55954(18) 0.81868(19) 0.0419(7) Uani 1 1 d . . .
H10A H 0.6332 0.5823 0.8252 0.050 Uiso 1 1 calc R . .
C11 C 0.7478(2) 0.4762(2) 0.7536(2) 0.0575(10) Uani 1 1 d . . .
H11 H 0.7391 0.4404 0.7137 0.069 Uiso 1 1 calc R . .
C12 C 0.8390(2) 0.4909(2) 0.8044(3) 0.0631(11) Uani 1 1 d . . .
H12 H 0.8900 0.4643 0.7993 0.076 Uiso 1 1 calc R . .
C13 C 0.9142(2) 0.85772(16) 0.94395(18) 0.0346(6) Uani 1 1 d . . .
C14 C 0.7873(2) 0.78630(17) 0.9474(2) 0.0411(7) Uani 1 1 d . . .
H14 H 0.7631 0.7514 0.9741 0.049 Uiso 1 1 calc R . .
C15 C 0.7278(2) 0.81424(19) 0.8746(2) 0.0495(8) Uani 1 1 d . . .
H15 H 0.6645 0.7991 0.8527 0.059 Uiso 1 1 calc R . .
C16 C 0.7640(2) 0.8652(2) 0.8345(2) 0.0549(9) Uani 1 1 d . . .
H16 H 0.7259 0.8842 0.7843 0.066 Uiso 1 1 calc R . .
C17 C 0.8568(2) 0.88720(19) 0.8696(2) 0.0482(8) Uani 1 1 d . . .
H17 H 0.8818 0.9222 0.8435 0.058 Uiso 1 1 calc R . .
C18 C 1.0135(2) 0.88087(17) 0.98595(19) 0.0401(7) Uani 1 1 d . . .
H18 H 1.0463 0.8567 1.0346 0.048 Uiso 1 1 calc R . .
C19 C 1.0616(2) 0.93166(17) 0.96307(19) 0.0403(7) Uani 1 1 d . . .
H19 H 1.0308 0.9557 0.9139 0.048 Uiso 1 1 calc R . .
C20 C 1.1607(2) 0.95342(16) 1.00942(18) 0.0360(7) Uani 1 1 d . . .
C21 C 1.2078(2) 0.93262(18) 1.09004(19) 0.0437(8) Uani 1 1 d . . .
H21 H 1.1770 0.9035 1.1173 0.052 Uiso 1 1 calc R . .
C22 C 1.3002(2) 0.95514(18) 1.12943(19) 0.0436(8) Uani 1 1 d . . .
H22 H 1.3300 0.9408 1.1837 0.052 Uiso 1 1 calc R . .
C23 C 1.3045(2) 1.01703(17) 1.01706(19) 0.0405(7) Uani 1 1 d . . .
H23 H 1.3373 1.0460 0.9914 0.049 Uiso 1 1 calc R . .
C24 C 1.2115(2) 0.99754(17) 0.9734(2) 0.0421(7) Uani 1 1 d . . .
H24 H 1.1828 1.0139 0.9198 0.051 Uiso 1 1 calc R . .
C25 C 0.8992(2) 0.62285(16) 1.14281(19) 0.0375(7) Uani 1 1 d . . .
C26 C 0.8641(2) 0.55077(15) 1.16320(17) 0.0315(6) Uani 1 1 d . . .
C27 C 0.9242(2) 0.50639(15) 1.22313(18) 0.0322(6) Uani 1 1 d . . .
H27 H 0.9859 0.5219 1.2529 0.039 Uiso 1 1 calc R . .
C28 C 0.8925(2) 0.43872(15) 1.23886(17) 0.0314(6) Uani 1 1 d . . .
C29 C 0.9625(2) 0.38910(17) 1.29936(18) 0.0376(7) Uani 1 1 d . . .
C30 C 0.7988(2) 0.41731(16) 1.19811(18) 0.0338(6) Uani 1 1 d . . .
H30 H 0.7770 0.3725 1.2096 0.041 Uiso 1 1 calc R . .
C31 C 0.73779(19) 0.46323(16) 1.14005(18) 0.0341(6) Uani 1 1 d . . .
C32 C 0.7713(2) 0.52932(15) 1.12088(18) 0.0335(6) Uani 1 1 d . . .
H32 H 0.7314 0.5589 1.0798 0.040 Uiso 1 1 calc R . .
C33 C 0.5227(2) 0.63765(15) 0.63557(17) 0.0323(6) Uani 1 1 d . . .
C34 C 0.53370(19) 0.71703(14) 0.61913(17) 0.0301(6) Uani 1 1 d . . .
C35 C 0.51867(19) 0.76882(15) 0.67253(17) 0.0290(6) Uani 1 1 d . . .
H35 H 0.5014 0.7543 0.7170 0.035 Uiso 1 1 calc R . .
C36 C 0.52982(18) 0.84260(15) 0.65857(16) 0.0276(6) Uani 1 1 d . . .
C37 C 0.51454(18) 0.89809(14) 0.71654(16) 0.0276(6) Uani 1 1 d . . .
C38 C 0.5559(2) 0.86377(15) 0.59216(17) 0.0313(6) Uani 1 1 d . . .
H38 H 0.5638 0.9130 0.5832 0.038 Uiso 1 1 calc R . .
C39 C 0.5704(2) 0.81209(16) 0.53912(18) 0.0353(7) Uani 1 1 d . . .
C40 C 0.5597(2) 0.73863(15) 0.55321(18) 0.0366(7) Uani 1 1 d . . .
H40 H 0.5701 0.7038 0.5181 0.044 Uiso 1 1 calc R . .
C61 C 0.8010(4) 0.7813(4) 1.2074(4) 0.114(2) Uani 1 1 d . . .
H61A H 0.7679 0.7358 1.1926 0.171 Uiso 1 1 calc R . .
H61B H 0.7580 0.8175 1.2150 0.171 Uiso 1 1 calc R . .
H61C H 0.8540 0.7754 1.2576 0.171 Uiso 1 1 calc R . .
O13 O 0.57876(16) 0.52451(11) 0.94782(13) 0.0460(5) Uani 1 1 d . . .
H13A H 0.5511 0.5103 0.8987 0.069 Uiso 1 1 d R . .
H13B H 0.5940 0.4920 0.9850 0.069 Uiso 1 1 d R . .
O14 O 0.5851(2) 0.34738(17) 0.18463(18) 0.0792(8) Uani 1 1 d . . .
H14A H 0.5843 0.3037 0.1681 0.119 Uiso 1 1 d R . .
H14B H 0.5569 0.3559 0.2190 0.119 Uiso 1 1 d R . .
O15 O 0.6358(5) 0.2046(3) 0.1645(4) 0.144(3) Uani 0.806(8) 1 d P A 1
O15' O 0.692(2) 0.1932(12) 0.1138(18) 0.144(3) Uani 0.194(8) 1 d P A 2
O16 O 0.1508(7) 0.6798(5) 0.3189(5) 0.167(3) Uani 0.643(7) 1 d P B 1
O16' O 0.1376(13) 0.7226(9) 0.3648(9) 0.167(3) Uani 0.357(7) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.231(2) 2_757 ?
Cd1 N3 2.302(2) . ?
Cd1 O2 2.343(2) . ?
Cd1 O1 2.362(2) . ?
Cd1 O11 2.405(3) . ?
Cd1 N1 2.409(2) . ?
Cd1 C25 2.688(3) . ?
Cd2 O12 2.310(2) . ?
Cd2 O8 2.326(2) 2_646 ?
Cd2 N4 2.350(2) 4_475 ?
Cd2 N2 2.357(2) . ?
Cd2 O7 2.400(2) . ?
Cd2 O6 2.4356(19) . ?
Cd2 O9 2.505(2) 2_646 ?
Cd2 C37 2.758(3) 2_646 ?
O1 C25 1.257(4) . ?
O2 C25 1.249(4) . ?
O3 C29 1.232(4) . ?
O4 C29 1.264(4) . ?
O4 Cd1 2.231(2) 2_747 ?
O5 C31 1.368(3) . ?
O5 H5 0.8200 . ?
O6 C33 1.254(3) . ?
O7 C33 1.264(3) . ?
O8 C37 1.252(3) . ?
O8 Cd2 2.326(2) 2_656 ?
O9 C37 1.258(3) . ?
O9 Cd2 2.505(2) 2_656 ?
O10 C39 1.363(3) . ?
O10 H10 0.8200 . ?
O11 C61 1.370(6) . ?
O11 H11A 0.8500 . ?
O12 H12A 0.8498 . ?
O12 H12B 0.8500 . ?
N1 C2 1.343(4) . ?
N1 C1 1.346(4) . ?
N2 C11 1.330(4) . ?
N2 C10 1.337(4) . ?
N3 C14 1.342(4) . ?
N3 C13 1.345(4) . ?
N4 C22 1.332(4) . ?
N4 C23 1.335(4) . ?
N4 Cd2 2.350(2) 4_676 ?
C1 C5 1.388(4) . ?
C1 C6 1.463(4) . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.312(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.467(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(4) . ?
C8 C12 1.392(5) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.390(4) . ?
C13 C18 1.470(4) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.314(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.473(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(4) . ?
C20 C24 1.391(4) . ?
C21 C22 1.373(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.506(4) . ?
C26 C27 1.382(4) . ?
C26 C32 1.382(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C30 1.387(4) . ?
C28 C29 1.507(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.504(4) . ?
C34 C40 1.380(4) . ?
C34 C35 1.395(4) . ?
C35 C36 1.395(4) . ?
C35 H35 0.9300 . ?
C36 C38 1.387(4) . ?
C36 C37 1.500(4) . ?
C37 Cd2 2.758(3) 2_656 ?
C38 C39 1.386(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(4) . ?
C40 H40 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O13 H13A 0.8502 . ?
O13 H13B 0.8499 . ?
O14 H14A 0.8505 . ?
O14 H14B 0.8500 . ?

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
O4 Cd1 N3 112.04(8) 2_757 . ?
O4 Cd1 O2 152.77(8) 2_757 . ?
N3 Cd1 O2 92.20(8) . . ?
O4 Cd1 O1 100.07(8) 2_757 . ?
N3 Cd1 O1 147.62(8) . . ?
O2 Cd1 O1 55.55(8) . . ?
O4 Cd1 O11 90.79(9) 2_757 . ?
N3 Cd1 O11 83.38(10) . . ?
O2 Cd1 O11 79.46(9) . . ?
O1 Cd1 O11 92.32(10) . . ?
O4 Cd1 N1 89.83(8) 2_757 . ?
N3 Cd1 N1 98.63(9) . . ?
O2 Cd1 N1 98.94(8) . . ?
O1 Cd1 N1 85.19(9) . . ?
O11 Cd1 N1 177.50(10) . . ?
O4 Cd1 C25 127.00(9) 2_757 . ?
N3 Cd1 C25 119.83(9) . . ?
O2 Cd1 C25 27.66(8) . . ?
O1 Cd1 C25 27.88(8) . . ?
O11 Cd1 C25 85.14(9) . . ?
N1 Cd1 C25 92.55(9) . . ?
O12 Cd2 O8 81.36(8) . 2_646 ?
O12 Cd2 N4 99.55(9) . 4_475 ?
O8 Cd2 N4 97.57(8) 2_646 4_475 ?
O12 Cd2 N2 95.12(9) . . ?
O8 Cd2 N2 92.25(9) 2_646 . ?
N4 Cd2 N2 163.40(9) 4_475 . ?
O12 Cd2 O7 83.23(8) . . ?
O8 Cd2 O7 164.50(7) 2_646 . ?
N4 Cd2 O7 86.51(8) 4_475 . ?
N2 Cd2 O7 87.56(8) . . ?
O12 Cd2 O6 137.25(8) . . ?
O8 Cd2 O6 141.13(7) 2_646 . ?
N4 Cd2 O6 82.35(8) 4_475 . ?
N2 Cd2 O6 81.61(8) . . ?
O7 Cd2 O6 54.13(6) . . ?
O12 Cd2 O9 135.23(7) . 2_646 ?
O8 Cd2 O9 53.94(7) 2_646 2_646 ?
N4 Cd2 O9 89.66(8) 4_475 2_646 ?
N2 Cd2 O9 85.33(8) . 2_646 ?
O7 Cd2 O9 141.34(6) . 2_646 ?
O6 Cd2 O9 87.24(6) . 2_646 ?
O12 Cd2 C37 108.15(8) . 2_646 ?
O8 Cd2 C37 26.82(7) 2_646 2_646 ?
N4 Cd2 C37 94.06(8) 4_475 2_646 ?
N2 Cd2 C37 88.67(8) . 2_646 ?
O7 Cd2 C37 168.31(7) . 2_646 ?
O6 Cd2 C37 114.34(7) . 2_646 ?
O9 Cd2 C37 27.12(7) 2_646 2_646 ?
C25 O1 Cd1 90.63(18) . . ?
C25 O2 Cd1 91.73(18) . . ?
C29 O4 Cd1 116.77(19) . 2_747 ?
C31 O5 H5 109.5 . . ?
C33 O6 Cd2 91.30(16) . . ?
C33 O7 Cd2 92.67(17) . . ?
C37 O8 Cd2 96.21(17) . 2_656 ?
C37 O9 Cd2 87.73(16) . 2_656 ?
C39 O10 H10 109.5 . . ?
C61 O11 Cd1 129.2(3) . . ?
C61 O11 H11A 118.0 . . ?
Cd1 O11 H11A 93.2 . . ?
Cd2 O12 H12A 121.4 . . ?
Cd2 O12 H12B 114.9 . . ?
H12A O12 H12B 117.0 . . ?
C2 N1 C1 118.1(3) . . ?
C2 N1 Cd1 114.4(2) . . ?
C1 N1 Cd1 126.82(19) . . ?
C11 N2 C10 116.6(3) . . ?
C11 N2 Cd2 124.4(2) . . ?
C10 N2 Cd2 119.0(2) . . ?
C14 N3 C13 118.8(3) . . ?
C14 N3 Cd1 115.0(2) . . ?
C13 N3 Cd1 126.16(18) . . ?
C22 N4 C23 116.7(3) . . ?
C22 N4 Cd2 116.1(2) . 4_676 ?
C23 N4 Cd2 126.4(2) . 4_676 ?
N1 C1 C5 120.8(3) . . ?
N1 C1 C6 116.9(3) . . ?
C5 C1 C6 122.3(3) . . ?
N1 C2 C3 123.3(3) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C1 120.5(3) . . ?
C4 C5 H5A 119.7 . . ?
C1 C5 H5A 119.7 . . ?
C7 C6 C1 126.5(3) . . ?
C7 C6 H6 116.7 . . ?
C1 C6 H6 116.7 . . ?
C6 C7 C8 126.0(3) . . ?
C6 C7 H7 117.0 . . ?
C8 C7 H7 117.0 . . ?
C9 C8 C12 116.3(3) . . ?
C9 C8 C7 123.0(3) . . ?
C12 C8 C7 120.7(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 123.9(3) . . ?
N2 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
N2 C11 C12 123.3(3) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C8 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C8 C12 H12 119.7 . . ?
N3 C13 C17 120.3(3) . . ?
N3 C13 C18 116.8(3) . . ?
C17 C13 C18 122.9(3) . . ?
N3 C14 C15 123.0(3) . . ?
N3 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C13 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C13 C17 H17 119.8 . . ?
C19 C18 C13 127.8(3) . . ?
C19 C18 H18 116.1 . . ?
C13 C18 H18 116.1 . . ?
C18 C19 C20 125.0(3) . . ?
C18 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C21 C20 C24 116.5(3) . . ?
C21 C20 C19 123.0(3) . . ?
C24 C20 C19 120.5(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N4 C22 C21 123.9(3) . . ?
N4 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N4 C23 C24 123.1(3) . . ?
N4 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C20 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
O2 C25 O1 122.1(3) . . ?
O2 C25 C26 118.9(3) . . ?
O1 C25 C26 119.0(3) . . ?
O2 C25 Cd1 60.61(15) . . ?
O1 C25 Cd1 61.49(16) . . ?
C26 C25 Cd1 179.5(2) . . ?
C27 C26 C32 120.3(3) . . ?
C27 C26 C25 120.4(3) . . ?
C32 C26 C25 119.2(3) . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C30 C28 C27 120.2(3) . . ?
C30 C28 C29 121.3(3) . . ?
C27 C28 C29 118.5(3) . . ?
O3 C29 O4 124.8(3) . . ?
O3 C29 C28 117.9(3) . . ?
O4 C29 C28 117.3(3) . . ?
C28 C30 C31 119.6(3) . . ?
C28 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
O5 C31 C30 122.2(3) . . ?
O5 C31 C32 117.5(2) . . ?
C30 C31 C32 120.2(3) . . ?
C26 C32 C31 119.6(3) . . ?
C26 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
O6 C33 O7 121.8(3) . . ?
O6 C33 C34 119.4(2) . . ?
O7 C33 C34 118.8(3) . . ?
C40 C34 C35 120.3(3) . . ?
C40 C34 C33 120.9(3) . . ?
C35 C34 C33 118.8(3) . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C38 C36 C35 119.9(3) . . ?
C38 C36 C37 120.8(2) . . ?
C35 C36 C37 119.3(2) . . ?
O8 C37 O9 122.1(2) . . ?
O8 C37 C36 118.5(2) . . ?
O9 C37 C36 119.4(2) . . ?
O8 C37 Cd2 56.97(14) . 2_656 ?
O9 C37 Cd2 65.15(14) . 2_656 ?
C36 C37 Cd2 175.34(19) . 2_656 ?
C39 C38 C36 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C36 C38 H38 119.8 . . ?
O10 C39 C38 122.5(3) . . ?
O10 C39 C40 117.8(3) . . ?
C38 C39 C40 119.7(3) . . ?
C34 C40 C39 120.3(3) . . ?
C34 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
O11 C61 H61A 109.5 . . ?
O11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H13A O13 H13B 117.1 . . ?
H14A O14 H14B 117.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 O1 C25 166.28(18) 2_757 . . . ?
N3 Cd1 O1 C25 -6.2(3) . . . . ?
O2 Cd1 O1 C25 -0.47(17) . . . . ?
O11 Cd1 O1 C25 75.06(19) . . . . ?
N1 Cd1 O1 C25 -104.76(19) . . . . ?
O4 Cd1 O2 C25 -29.1(3) 2_757 . . . ?
N3 Cd1 O2 C25 177.39(19) . . . . ?
O1 Cd1 O2 C25 0.47(17) . . . . ?
O11 Cd1 O2 C25 -99.8(2) . . . . ?
N1 Cd1 O2 C25 78.30(19) . . . . ?
O12 Cd2 O6 C33 2.9(2) . . . . ?
O8 Cd2 O6 C33 174.50(16) 2_646 . . . ?
N4 Cd2 O6 C33 -92.90(18) 4_475 . . . ?
N2 Cd2 O6 C33 91.39(18) . . . . ?
O7 Cd2 O6 C33 -1.68(16) . . . . ?
O9 Cd2 O6 C33 177.07(17) 2_646 . . . ?
C37 Cd2 O6 C33 176.08(16) 2_646 . . . ?
O12 Cd2 O7 C33 -175.19(18) . . . . ?
O8 Cd2 O7 C33 -169.3(3) 2_646 . . . ?
N4 Cd2 O7 C33 84.76(17) 4_475 . . . ?
N2 Cd2 O7 C33 -79.73(17) . . . . ?
O6 Cd2 O7 C33 1.67(16) . . . . ?
O9 Cd2 O7 C33 -0.3(2) 2_646 . . . ?
C37 Cd2 O7 C33 -8.4(5) 2_646 . . . ?
O4 Cd1 O11 C61 -91.4(4) 2_757 . . . ?
N3 Cd1 O11 C61 156.5(4) . . . . ?
O2 Cd1 O11 C61 63.0(4) . . . . ?
O1 Cd1 O11 C61 8.7(4) . . . . ?
C25 Cd1 O11 C61 35.6(4) . . . . ?
O4 Cd1 N1 C2 10.7(3) 2_757 . . . ?
N3 Cd1 N1 C2 123.0(3) . . . . ?
O2 Cd1 N1 C2 -143.4(3) . . . . ?
O1 Cd1 N1 C2 -89.4(3) . . . . ?
C25 Cd1 N1 C2 -116.3(3) . . . . ?
O4 Cd1 N1 C1 -179.0(3) 2_757 . . . ?
N3 Cd1 N1 C1 -66.7(3) . . . . ?
O2 Cd1 N1 C1 26.9(3) . . . . ?
O1 Cd1 N1 C1 80.9(3) . . . . ?
C25 Cd1 N1 C1 54.0(3) . . . . ?
O12 Cd2 N2 C11 -10.5(3) . . . . ?
O8 Cd2 N2 C11 71.0(3) 2_646 . . . ?
N4 Cd2 N2 C11 -162.6(3) 4_475 . . . ?
O7 Cd2 N2 C11 -93.5(3) . . . . ?
O6 Cd2 N2 C11 -147.6(3) . . . . ?
O9 Cd2 N2 C11 124.5(3) 2_646 . . . ?
C37 Cd2 N2 C11 97.6(3) 2_646 . . . ?
O12 Cd2 N2 C10 169.2(2) . . . . ?
O8 Cd2 N2 C10 -109.3(2) 2_646 . . . ?
N4 Cd2 N2 C10 17.1(5) 4_475 . . . ?
O7 Cd2 N2 C10 86.2(2) . . . . ?
O6 Cd2 N2 C10 32.1(2) . . . . ?
O9 Cd2 N2 C10 -55.8(2) 2_646 . . . ?
C37 Cd2 N2 C10 -82.7(2) 2_646 . . . ?
O4 Cd1 N3 C14 -145.8(2) 2_757 . . . ?
O2 Cd1 N3 C14 21.5(2) . . . . ?
O1 Cd1 N3 C14 26.2(3) . . . . ?
O11 Cd1 N3 C14 -57.7(2) . . . . ?
N1 Cd1 N3 C14 120.8(2) . . . . ?
C25 Cd1 N3 C14 22.9(2) . . . . ?
O4 Cd1 N3 C13 32.7(3) 2_757 . . . ?
O2 Cd1 N3 C13 -160.0(2) . . . . ?
O1 Cd1 N3 C13 -155.3(2) . . . . ?
O11 Cd1 N3 C13 120.9(2) . . . . ?
N1 Cd1 N3 C13 -60.6(2) . . . . ?
C25 Cd1 N3 C13 -158.6(2) . . . . ?
C2 N1 C1 C5 -0.7(5) . . . . ?
Cd1 N1 C1 C5 -170.7(3) . . . . ?
C2 N1 C1 C6 179.7(3) . . . . ?
Cd1 N1 C1 C6 9.8(4) . . . . ?
C1 N1 C2 C3 1.1(6) . . . . ?
Cd1 N1 C2 C3 172.3(4) . . . . ?
N1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C1 -0.2(7) . . . . ?
N1 C1 C5 C4 0.3(6) . . . . ?
C6 C1 C5 C4 179.8(4) . . . . ?
N1 C1 C6 C7 -169.7(4) . . . . ?
C5 C1 C6 C7 10.7(6) . . . . ?
C1 C6 C7 C8 -179.9(3) . . . . ?
C6 C7 C8 C9 -12.2(6) . . . . ?
C6 C7 C8 C12 168.4(4) . . . . ?
C12 C8 C9 C10 -3.9(5) . . . . ?
C7 C8 C9 C10 176.7(3) . . . . ?
C11 N2 C10 C9 3.6(5) . . . . ?
Cd2 N2 C10 C9 -176.2(3) . . . . ?
C8 C9 C10 N2 -0.2(5) . . . . ?
C10 N2 C11 C12 -2.6(6) . . . . ?
Cd2 N2 C11 C12 177.1(3) . . . . ?
N2 C11 C12 C8 -1.6(7) . . . . ?
C9 C8 C12 C11 4.8(6) . . . . ?
C7 C8 C12 C11 -175.8(4) . . . . ?
C14 N3 C13 C17 -1.0(4) . . . . ?
Cd1 N3 C13 C17 -179.4(2) . . . . ?
C14 N3 C13 C18 177.4(3) . . . . ?
Cd1 N3 C13 C18 -1.1(4) . . . . ?
C13 N3 C14 C15 0.4(5) . . . . ?
Cd1 N3 C14 C15 179.1(3) . . . . ?
N3 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 -1.6(6) . . . . ?
C15 C16 C17 C13 1.1(6) . . . . ?
N3 C13 C17 C16 0.2(5) . . . . ?
C18 C13 C17 C16 -178.0(3) . . . . ?
N3 C13 C18 C19 -176.4(3) . . . . ?
C17 C13 C18 C19 1.9(5) . . . . ?
C13 C18 C19 C20 178.4(3) . . . . ?
C18 C19 C20 C21 -13.0(5) . . . . ?
C18 C19 C20 C24 167.8(3) . . . . ?
C24 C20 C21 C22 -0.6(5) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C23 N4 C22 C21 1.0(5) . . . . ?
Cd2 N4 C22 C21 -169.6(3) 4_676 . . . ?
C20 C21 C22 N4 -0.6(5) . . . . ?
C22 N4 C23 C24 -0.3(5) . . . . ?
Cd2 N4 C23 C24 169.3(2) 4_676 . . . ?
N4 C23 C24 C20 -0.9(5) . . . . ?
C21 C20 C24 C23 1.3(5) . . . . ?
C19 C20 C24 C23 -179.4(3) . . . . ?
Cd1 O2 C25 O1 -0.9(3) . . . . ?
Cd1 O2 C25 C26 179.8(2) . . . . ?
Cd1 O1 C25 O2 0.9(3) . . . . ?
Cd1 O1 C25 C26 -179.8(2) . . . . ?
O4 Cd1 C25 O2 163.82(16) 2_757 . . . ?
N3 Cd1 C25 O2 -3.0(2) . . . . ?
O1 Cd1 C25 O2 -179.2(3) . . . . ?
O11 Cd1 C25 O2 76.50(19) . . . . ?
N1 Cd1 C25 O2 -104.47(18) . . . . ?
O4 Cd1 C25 O1 -17.0(2) 2_757 . . . ?
N3 Cd1 C25 O1 176.16(18) . . . . ?
O2 Cd1 C25 O1 179.2(3) . . . . ?
O11 Cd1 C25 O1 -104.3(2) . . . . ?
N1 Cd1 C25 O1 74.70(19) . . . . ?
O2 C25 C26 C27 163.9(3) . . . . ?
O1 C25 C26 C27 -15.5(4) . . . . ?
O2 C25 C26 C32 -15.7(4) . . . . ?
O1 C25 C26 C32 164.9(3) . . . . ?
C32 C26 C27 C28 2.4(4) . . . . ?
C25 C26 C27 C28 -177.2(3) . . . . ?
C26 C27 C28 C30 -3.9(4) . . . . ?
C26 C27 C28 C29 174.8(3) . . . . ?
Cd1 O4 C29 O3 -4.2(4) 2_747 . . . ?
Cd1 O4 C29 C28 177.16(19) 2_747 . . . ?
C30 C28 C29 O3 -176.5(3) . . . . ?
C27 C28 C29 O3 4.9(4) . . . . ?
C30 C28 C29 O4 2.3(4) . . . . ?
C27 C28 C29 O4 -176.4(3) . . . . ?
C27 C28 C30 C31 1.6(4) . . . . ?
C29 C28 C30 C31 -177.0(3) . . . . ?
C28 C30 C31 O5 179.4(3) . . . . ?
C28 C30 C31 C32 2.1(4) . . . . ?
C27 C26 C32 C31 1.3(4) . . . . ?
C25 C26 C32 C31 -179.1(3) . . . . ?
O5 C31 C32 C26 179.0(3) . . . . ?
C30 C31 C32 C26 -3.5(4) . . . . ?
Cd2 O6 C33 O7 3.1(3) . . . . ?
Cd2 O6 C33 C34 -176.4(2) . . . . ?
Cd2 O7 C33 O6 -3.1(3) . . . . ?
Cd2 O7 C33 C34 176.4(2) . . . . ?
O6 C33 C34 C40 179.6(3) . . . . ?
O7 C33 C34 C40 0.1(4) . . . . ?
O6 C33 C34 C35 0.7(4) . . . . ?
O7 C33 C34 C35 -178.9(3) . . . . ?
C40 C34 C35 C36 0.2(4) . . . . ?
C33 C34 C35 C36 179.2(2) . . . . ?
C34 C35 C36 C38 -0.2(4) . . . . ?
C34 C35 C36 C37 -179.4(2) . . . . ?
Cd2 O8 C37 O9 0.0(3) 2_656 . . . ?
Cd2 O8 C37 C36 179.0(2) 2_656 . . . ?
Cd2 O9 C37 O8 0.0(3) 2_656 . . . ?
Cd2 O9 C37 C36 -179.0(2) 2_656 . . . ?
C38 C36 C37 O8 -178.4(3) . . . . ?
C35 C36 C37 O8 0.8(4) . . . . ?
C38 C36 C37 O9 0.6(4) . . . . ?
C35 C36 C37 O9 179.8(2) . . . . ?
C35 C36 C38 C39 0.5(4) . . . . ?
C37 C36 C38 C39 179.7(3) . . . . ?
C36 C38 C39 O10 180.0(3) . . . . ?
C36 C38 C39 C40 -0.8(4) . . . . ?
C35 C34 C40 C39 -0.5(4) . . . . ?
C33 C34 C40 C39 -179.5(3) . . . . ?
O10 C39 C40 C34 -179.9(3) . . . . ?
C38 C39 C40 C34 0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.065

#===END

data_5
_database_code_depnum_ccdc_archive 'CCDC 737266'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 N4 O9 Zn2'
_chemical_formula_weight         841.42

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'
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                   10.1817(15)
_cell_length_b                   12.3737(18)
_cell_length_c                   15.970(2)
_cell_angle_alpha                106.586(2)
_cell_angle_beta                 90.654(2)
_cell_angle_gamma                103.408(2)
_cell_volume                     1869.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4005
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.13

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.924
_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  'APEX II 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            10146
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6519
_reflns_number_gt                5037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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)+(0.0585P)²+1.1232P] 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         6519
_refine_ls_number_parameters     597
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.158
_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 0.78046(4) 0.86040(3) 0.81522(2) 0.03164(13) Uani 1 1 d . . .
Zn2 Zn 0.73339(4) 0.61939(3) 0.60539(2) 0.03146(13) Uani 1 1 d . . .
O1 O 0.8058(3) 0.9826(2) 0.75960(18) 0.0514(7) Uani 1 1 d . C .
O2 O 0.6452(4) 1.0360(3) 0.8408(2) 0.0754(10) Uani 1 1 d . C .
O3 O 0.8478(3) 1.4407(3) 0.5795(2) 0.0602(8) Uani 1 1 d . . .
O4 O 0.6950(3) 1.5008(2) 0.66590(18) 0.0478(7) Uani 1 1 d . . .
O5 O 0.6055(2) 0.7490(2) 0.77213(16) 0.0398(6) Uani 1 1 d . C .
O6 O 0.5784(2) 0.6926(2) 0.62604(15) 0.0394(6) Uani 1 1 d . C .
O7 O -0.0909(2) 0.7323(2) 0.64296(16) 0.0405(6) Uani 1 1 d . . .
O8 O -0.0594(2) 0.7965(2) 0.78865(16) 0.0434(6) Uani 1 1 d . . .
N1 N 0.7312(3) 0.5853(3) 0.47406(18) 0.0358(7) Uani 1 1 d . . .
C1 C 0.6283(4) 0.5935(4) 0.4251(2) 0.0472(10) Uani 1 1 d . . .
H1A H 0.5502 0.6064 0.4517 0.057 Uiso 1 1 calc R . .
C2 C 0.6332(4) 0.5837(4) 0.3374(3) 0.0561(11) Uani 1 1 d . . .
H2A H 0.5590 0.5886 0.3055 0.067 Uiso 1 1 calc R . .
C3 C 0.7500(4) 0.5663(4) 0.2964(2) 0.0479(10) Uani 1 1 d . B .
C4 C 0.8536(4) 0.5549(4) 0.3468(2) 0.0484(10) Uani 1 1 d . . .
H4A H 0.9318 0.5400 0.3215 0.058 Uiso 1 1 calc R . .
C5 C 0.8422(4) 0.5655(3) 0.4343(2) 0.0417(9) Uani 1 1 d . . .
H5A H 0.9142 0.5587 0.4671 0.050 Uiso 1 1 calc R . .
C6 C 0.7679(5) 0.5622(4) 0.2048(3) 0.0680(13) Uani 1 1 d D . .
H6A H 0.8422 0.5366 0.1810 0.082 Uiso 1 1 calc R A 1
C8 C 0.7232(5) 0.5894(4) 0.0658(2) 0.073(5) Uani 0.483(2) 1 d PGDU B 1
C9 C 0.6361(7) 0.6070(9) 0.0061(3) 0.087(5) Uani 0.483(2) 1 d PGDU B 1
H9B H 0.5526 0.6208 0.0223 0.104 Uiso 0.483(2) 1 calc PR B 1
C10 C 0.6737(10) 0.6040(10) -0.0778(3) 0.075(4) Uani 0.483(2) 1 d PGU B 1
H10A H 0.6154 0.6158 -0.1177 0.090 Uiso 0.483(2) 1 calc PR B 1
C11 C 0.7984(10) 0.5834(8) -0.1020(3) 0.083(4) Uani 0.483(2) 1 d PGU B 1
H11A H 0.8236 0.5814 -0.1581 0.099 Uiso 0.483(2) 1 calc PR B 1
C12 C 0.8855(8) 0.5658(10) -0.0423(4) 0.102(5) Uani 0.483(2) 1 d PGU B 1
H12A H 0.9690 0.5520 -0.0585 0.123 Uiso 0.483(2) 1 calc PR B 1
N2 N 0.8480(6) 0.5688(9) 0.0416(4) 0.100(5) Uani 0.483(2) 1 d PGDU B 1
C7 C 0.6903(5) 0.5906(4) 0.1524(2) 0.0773(15) Uani 1 1 d GDU B 1
H7A H 0.6120 0.6121 0.1725 0.093 Uiso 1 1 calc R B 1
C8' C 0.7000(7) 0.5909(8) 0.0648(3) 0.079(6) Uani 0.517(2) 1 d PGDU B 2
C9' C 0.6096(8) 0.6303(9) 0.0221(4) 0.070(4) Uani 0.517(2) 1 d PGDU B 2
H9'A H 0.5400 0.6575 0.0515 0.084 Uiso 0.517(2) 1 calc PR B 2
C10' C 0.6233(9) 0.6290(9) -0.0647(4) 0.065(3) Uani 0.517(2) 1 d PGU B 2
H10B H 0.5628 0.6553 -0.0933 0.078 Uiso 0.517(2) 1 calc PR B 2
C11' C 0.7273(10) 0.5883(8) -0.1088(3) 0.064(3) Uani 0.517(2) 1 d PGU B 2
H11B H 0.7364 0.5874 -0.1668 0.077 Uiso 0.517(2) 1 calc PR B 2
C12' C 0.8176(9) 0.5489(9) -0.0661(4) 0.088(4) Uani 0.517(2) 1 d PGU B 2
H12B H 0.8872 0.5217 -0.0956 0.105 Uiso 0.517(2) 1 calc PR B 2
N2' N 0.8040(8) 0.5502(9) 0.0207(4) 0.082(3) Uani 0.517(2) 1 d PGDU B 2
N3 N 0.7947(6) 0.8926(8) 0.9468(2) 0.0370(10) Uani 0.772(8) 1 d PGU C 1
C13 C 0.9038(6) 0.8694(7) 0.9853(3) 0.0455(12) Uani 0.772(8) 1 d PGU C 1
H13A H 0.9728 0.8479 0.9517 0.055 Uiso 0.772(8) 1 calc PR C 1
C14 C 0.9099(4) 0.8781(5) 1.0741(3) 0.0448(14) Uani 0.772(8) 1 d PGDU C 1
H14A H 0.9830 0.8626 1.0999 0.054 Uiso 0.772(8) 1 calc PR C 1
C15 C 0.8068(5) 0.9102(4) 1.12429(19) 0.0449(16) Uani 0.772(8) 1 d PGDU C 1
C16 C 0.6977(4) 0.9334(5) 1.0857(3) 0.0505(17) Uani 0.772(8) 1 d PGDU C 1
H16A H 0.6287 0.9549 1.1193 0.061 Uiso 0.772(8) 1 calc PR C 1
C17 C 0.6916(5) 0.9247(6) 0.9970(3) 0.0399(14) Uani 0.772(8) 1 d PGU C 1
H17A H 0.6185 0.9402 0.9712 0.048 Uiso 0.772(8) 1 calc PR C 1
C18 C 0.8134(6) 0.9090(5) 1.2166(3) 0.0540(16) Uani 0.772(8) 1 d PDU C 1
H18A H 0.8929 0.8986 1.2388 0.065 Uiso 0.772(8) 1 calc PR C 1
C19 C 0.7170(6) 0.9213(5) 1.2702(3) 0.0594(18) Uani 0.772(8) 1 d PDU C 1
H19A H 0.6378 0.9342 1.2498 0.071 Uiso 0.772(8) 1 calc PR C 1
C20 C 0.7282(5) 0.9156(5) 1.3592(2) 0.061(2) Uani 0.772(8) 1 d PGDU C 1
C21 C 0.6190(4) 0.9166(6) 1.4106(3) 0.077(2) Uani 0.772(8) 1 d PGDU C 1
H21A H 0.5387 0.9273 1.3898 0.092 Uiso 0.772(8) 1 calc PR C 1
C22 C 0.6297(5) 0.9016(6) 1.4932(3) 0.074(2) Uani 0.772(8) 1 d PGU C 1
H22A H 0.5567 0.9023 1.5276 0.089 Uiso 0.772(8) 1 calc PR C 1
C23 C 0.7497(5) 0.8856(5) 1.5244(2) 0.0571(19) Uani 0.772(8) 1 d PGU C 1
H23A H 0.7569 0.8756 1.5796 0.068 Uiso 0.772(8) 1 calc PR C 1
C24 C 0.8588(4) 0.8846(5) 1.4729(3) 0.063(2) Uani 0.772(8) 1 d PGU C 1
H24A H 0.9391 0.8739 1.4938 0.076 Uiso 0.772(8) 1 calc PR C 1
N4 N 0.8481(4) 0.8996(5) 1.3903(2) 0.0664(16) Uani 0.772(8) 1 d PGDU C 1
N3' N 0.777(2) 0.884(3) 0.9432(8) 0.0370(10) Uani 0.228(8) 1 d PGU C 2
C13' C 0.884(2) 0.883(3) 0.9974(11) 0.0455(12) Uani 0.228(8) 1 d PGU C 2
H13B H 0.9640 0.8700 0.9740 0.055 Uiso 0.228(8) 1 calc PR C 2
C14' C 0.8712(14) 0.9014(19) 1.0867(10) 0.0448(14) Uani 0.228(8) 1 d PGDU C 2
H14B H 0.9429 0.9006 1.1229 0.054 Uiso 0.228(8) 1 calc PR C 2
C15' C 0.7515(13) 0.9208(15) 1.1217(7) 0.050(7) Uani 0.228(8) 1 d PGDU C 2
C16' C 0.6444(14) 0.9220(17) 1.0675(9) 0.046(6) Uani 0.228(8) 1 d PGDU C 2
H16B H 0.5642 0.9350 1.0909 0.056 Uiso 0.228(8) 1 calc PR C 2
C17' C 0.657(2) 0.904(2) 0.9782(8) 0.066(8) Uani 0.228(8) 1 d PGU C 2
H17B H 0.5853 0.9044 0.9419 0.079 Uiso 0.228(8) 1 calc PR C 2
C18' C 0.7293(17) 0.9208(14) 1.2134(8) 0.052(5) Uani 0.228(8) 1 d PDU C 2
H18B H 0.6474 0.9348 1.2331 0.063 Uiso 0.228(8) 1 calc PR C 2
C19' C 0.8110(19) 0.9035(18) 1.2711(8) 0.066(6) Uani 0.228(8) 1 d PDU C 2
H19B H 0.8944 0.8896 1.2549 0.080 Uiso 0.228(8) 1 calc PR C 2
C20' C 0.7725(15) 0.9057(16) 1.3604(8) 0.042(6) Uani 0.228(8) 1 d PGDU C 2
C21' C 0.6425(15) 0.913(2) 1.3823(11) 0.091(11) Uani 0.228(8) 1 d PGDU C 2
H21B H 0.5825 0.9230 1.3422 0.109 Uiso 0.228(8) 1 calc PR C 2
C22' C 0.6023(15) 0.907(2) 1.4639(12) 0.112(14) Uani 0.228(8) 1 d PGU C 2
H22B H 0.5153 0.9118 1.4785 0.134 Uiso 0.228(8) 1 calc PR C 2
C23' C 0.6920(18) 0.8922(18) 1.5237(9) 0.049(7) Uani 0.228(8) 1 d PGU C 2
H23B H 0.6651 0.8877 1.5783 0.059 Uiso 0.228(8) 1 calc PR C 2
C24' C 0.8220(16) 0.8845(17) 1.5019(8) 0.060(7) Uani 0.228(8) 1 d PGU C 2
H24B H 0.8820 0.8749 1.5419 0.072 Uiso 0.228(8) 1 calc PR C 2
N4' N 0.8623(13) 0.8912(17) 1.4203(9) 0.0664(16) Uani 0.228(8) 1 d PGDU C 2
C25 C 0.7271(4) 1.0494(4) 0.7859(3) 0.0482(10) Uani 1 1 d . . .
C26 C 0.7373(4) 1.1474(3) 0.7465(2) 0.0429(9) Uani 1 1 d . C .
C27 C 0.8240(4) 1.1593(4) 0.6811(3) 0.0486(10) Uani 1 1 d . . .
H27A H 0.8772 1.1066 0.6617 0.058 Uiso 1 1 calc R C .
C28 C 0.8309(4) 1.2487(4) 0.6453(3) 0.0498(10) Uani 1 1 d . C .
H28A H 0.8877 1.2550 0.6009 0.060 Uiso 1 1 calc R . .
C29 C 0.7549(4) 1.3300(3) 0.6740(2) 0.0382(8) Uani 1 1 d . . .
C30 C 0.6702(4) 1.3180(4) 0.7406(3) 0.0478(10) Uani 1 1 d . C .
H30A H 0.6193 1.3721 0.7615 0.057 Uiso 1 1 calc R . .
C31 C 0.6608(4) 1.2280(4) 0.7756(3) 0.0500(10) Uani 1 1 d . . .
H31A H 0.6026 1.2208 0.8192 0.060 Uiso 1 1 calc R C .
C32 C 0.7682(4) 1.4301(3) 0.6362(2) 0.0380(8) Uani 1 1 d . C .
C33 C 0.5366(3) 0.7273(3) 0.7006(2) 0.0325(8) Uani 1 1 d . . .
C34 C 0.3945(3) 0.7410(3) 0.7039(2) 0.0318(7) Uani 1 1 d . C .
C35 C 0.3169(3) 0.7248(3) 0.6274(2) 0.0374(8) Uani 1 1 d . . .
H35A H 0.3540 0.7076 0.5736 0.045 Uiso 1 1 calc R C .
C36 C 0.1836(3) 0.7343(3) 0.6310(2) 0.0377(8) Uani 1 1 d . C .
H36A H 0.1321 0.7240 0.5795 0.045 Uiso 1 1 calc R . .
C37 C 0.1269(3) 0.7588(3) 0.7102(2) 0.0317(7) Uani 1 1 d . . .
C38 C 0.2053(3) 0.7762(3) 0.7868(2) 0.0422(9) Uani 1 1 d . C .
H38A H 0.1684 0.7940 0.8405 0.051 Uiso 1 1 calc R . .
C39 C 0.3385(3) 0.7670(4) 0.7834(2) 0.0412(9) Uani 1 1 d . . .
H39A H 0.3904 0.7785 0.8349 0.049 Uiso 1 1 calc R C .
C40 C -0.0183(3) 0.7630(3) 0.7141(2) 0.0322(8) Uani 1 1 d . C .
O9 O 0.3514(13) 0.7948(13) 1.0013(6) 0.098(4) Uani 0.40 1 d P . .
O9' O 0.2373(19) 0.7179(10) 0.9918(7) 0.113(5) Uani 0.40 1 d P . .
O9" O 0.237(3) 0.802(2) 0.9957(9) 0.091(7) Uani 0.20 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 O1 1.932(3) . ?
Zn1 O5 1.959(2) . ?
Zn1 O8 1.971(2) 1_655 ?
Zn1 N3' 1.982(11) . ?
Zn1 N3 2.020(3) . ?
Zn2 O4 1.948(3) 1_545 ?
Zn2 O7 1.962(2) 1_655 ?
Zn2 O6 1.981(2) . ?
Zn2 N1 2.017(3) . ?
O1 C25 1.273(5) . ?
O2 C25 1.236(5) . ?
O3 C32 1.237(4) . ?
O4 C32 1.272(4) . ?
O4 Zn2 1.948(3) 1_565 ?
O5 C33 1.260(4) . ?
O6 C33 1.260(4) . ?
O7 C40 1.259(4) . ?
O7 Zn2 1.962(2) 1_455 ?
O8 C40 1.255(4) . ?
O8 Zn1 1.971(2) 1_455 ?
N1 C1 1.340(5) . ?
N1 C5 1.340(4) . ?
C1 C2 1.374(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.394(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(5) . ?
C3 C6 1.464(6) . ?
C4 C5 1.374(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.315(5) . ?
C6 H6A 0.9300 . ?
C8 C9 1.3900 . ?
C8 N2 1.3900 . ?
C8 C7 1.4238 . ?
C9 C10 1.3900 . ?
C9 H9B 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 N2 1.3900 . ?
C12 H12A 0.9300 . ?
C7 H7A 0.9300 . ?
C8' C9' 1.3900 . ?
C8' N2' 1.3900 . ?
C9' C10' 1.3900 . ?
C9' H9'A 0.9300 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9300 . ?
C11' C12' 1.3900 . ?
C11' H11B 0.9300 . ?
C12' N2' 1.3900 . ?
C12' H12B 0.9300 . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 C16 1.3900 . ?
C15 C18 1.479(5) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.317(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.447(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.3900 . ?
C20 N4 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 N4 1.3900 . ?
C24 H24A 0.9300 . ?
N3' C13' 1.3900 . ?
N3' C17' 1.3900 . ?
C13' C14' 1.3900 . ?
C13' H13B 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14B 0.9300 . ?
C15' C16' 1.3900 . ?
C15' C18' 1.485(8) . ?
C16' C17' 1.3900 . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C18' C19' 1.328(10) . ?
C18' H18B 0.9300 . ?
C19' C20' 1.479(8) . ?
C19' H19B 0.9300 . ?
C20' C21' 1.3900 . ?
C20' N4' 1.3900 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9300 . ?
C22' C23' 1.3900 . ?
C22' H22B 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9300 . ?
C24' N4' 1.3900 . ?
C24' H24B 0.9300 . ?
C25 C26 1.502(5) . ?
C26 C31 1.387(5) . ?
C26 C27 1.394(5) . ?
C27 C28 1.372(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.387(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.396(5) . ?
C29 C32 1.507(5) . ?
C30 C31 1.367(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C33 C34 1.495(4) . ?
C34 C39 1.382(5) . ?
C34 C35 1.387(5) . ?
C35 C36 1.389(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.381(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.387(5) . ?
C37 C40 1.492(4) . ?
C38 C39 1.388(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
O9 O9' 1.297(17) . ?
O9 O9" 1.19(3) . ?
O9' O9" 1.03(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 109.99(11) . . ?
O1 Zn1 O8 103.98(12) . 1_655 ?
O5 Zn1 O8 115.25(11) . 1_655 ?
O1 Zn1 N3' 125.0(10) . . ?
O5 Zn1 N3' 100.9(9) . . ?
O8 Zn1 N3' 102.1(7) 1_655 . ?
O1 Zn1 N3 122.7(3) . . ?
O5 Zn1 N3 106.0(2) . . ?
O8 Zn1 N3 98.83(17) 1_655 . ?
N3' Zn1 N3 5.3(10) . . ?
O4 Zn2 O7 114.49(11) 1_545 1_655 ?
O4 Zn2 O6 104.14(10) 1_545 . ?
O7 Zn2 O6 112.84(11) 1_655 . ?
O4 Zn2 N1 124.34(12) 1_545 . ?
O7 Zn2 N1 100.99(11) 1_655 . ?
O6 Zn2 N1 99.28(11) . . ?
C25 O1 Zn1 112.0(3) . . ?
C32 O4 Zn2 107.4(2) . 1_565 ?
C33 O5 Zn1 128.6(2) . . ?
C33 O6 Zn2 123.4(2) . . ?
C40 O7 Zn2 130.1(2) . 1_455 ?
C40 O8 Zn1 126.1(2) . 1_455 ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Zn2 122.7(2) . . ?
C5 N1 Zn2 119.3(2) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C6 119.5(4) . . ?
C2 C3 C6 123.6(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C7 C6 C3 127.1(5) . . ?
C7 C6 H6A 116.5 . . ?
C3 C6 H6A 116.5 . . ?
C9 C8 N2 120.0 . . ?
C9 C8 C7 122.7 . . ?
N2 C8 C7 117.3 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9B 120.0 . . ?
C8 C9 H9B 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
N2 C12 C11 120.0 . . ?
N2 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 N2 C8 120.0 . . ?
C6 C7 C8 121.7(4) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C9' C8' N2' 120.0 . . ?
C10' C9' C8' 120.0 . . ?
C10' C9' H9'A 120.0 . . ?
C8' C9' H9'A 120.0 . . ?
C11' C10' C9' 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11B 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C11' C12' N2' 120.0 . . ?
C11' C12' H12B 120.0 . . ?
N2' C12' H12B 120.0 . . ?
C12' N2' C8' 120.0 . . ?
C13 N3 C17 120.0 . . ?
C13 N3 Zn1 118.1(3) . . ?
C17 N3 Zn1 121.5(3) . . ?
C14 C13 N3 120.0 . . ?
C14 C13 H13A 120.0 . . ?
N3 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 117.5(3) . . ?
C16 C15 C18 122.3(3) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 N3 120.0 . . ?
C16 C17 H17A 120.0 . . ?
N3 C17 H17A 120.0 . . ?
C19 C18 C15 126.0(5) . . ?
C19 C18 H18A 117.0 . . ?
C15 C18 H18A 117.0 . . ?
C18 C19 C20 123.2(5) . . ?
C18 C19 H19A 118.4 . . ?
C20 C19 H19A 118.4 . . ?
C21 C20 N4 120.0 . . ?
C21 C20 C19 121.5(3) . . ?
N4 C20 C19 118.3(3) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N4 C24 C23 120.0 . . ?
N4 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 N4 C20 120.0 . . ?
C13' N3' C17' 120.0 . . ?
C13' N3' Zn1 124.5(10) . . ?
C17' N3' Zn1 115.5(10) . . ?
C14' C13' N3' 120.0 . . ?
C14' C13' H13B 120.0 . . ?
N3' C13' H13B 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' H14B 120.0 . . ?
C15' C14' H14B 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' C18' 119.3(4) . . ?
C14' C15' C18' 119.9(4) . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16B 120.0 . . ?
C17' C16' H16B 120.0 . . ?
C16' C17' N3' 120.0 . . ?
C16' C17' H17B 120.0 . . ?
N3' C17' H17B 120.0 . . ?
C19' C18' C15' 128.5(12) . . ?
C19' C18' H18B 115.7 . . ?
C15' C18' H18B 115.7 . . ?
C18' C19' C20' 121.6(13) . . ?
C18' C19' H19B 119.2 . . ?
C20' C19' H19B 119.2 . . ?
C21' C20' N4' 120.0 . . ?
C21' C20' C19' 119.6(4) . . ?
N4' C20' C19' 120.2(4) . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' H22B 120.0 . . ?
C23' C22' H22B 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C23' C24' N4' 120.0 . . ?
C23' C24' H24B 120.0 . . ?
N4' C24' H24B 120.0 . . ?
C24' N4' C20' 120.0 . . ?
O2 C25 O1 122.9(4) . . ?
O2 C25 C26 120.5(4) . . ?
O1 C25 C26 116.6(4) . . ?
C31 C26 C27 119.1(4) . . ?
C31 C26 C25 120.1(4) . . ?
C27 C26 C25 120.8(4) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C30 118.0(4) . . ?
C28 C29 C32 120.4(3) . . ?
C30 C29 C32 121.5(3) . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C26 120.5(4) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
O3 C32 O4 123.3(3) . . ?
O3 C32 C29 120.0(3) . . ?
O4 C32 C29 116.7(3) . . ?
O5 C33 O6 124.5(3) . . ?
O5 C33 C34 118.1(3) . . ?
O6 C33 C34 117.4(3) . . ?
C39 C34 C35 119.5(3) . . ?
C39 C34 C33 120.0(3) . . ?
C35 C34 C33 120.5(3) . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 C40 120.9(3) . . ?
C38 C37 C40 119.9(3) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C34 C39 C38 120.4(3) . . ?
C34 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
O8 C40 O7 124.6(3) . . ?
O8 C40 C37 117.2(3) . . ?
O7 C40 C37 118.1(3) . . ?
O9' O9 O9" 48.6(12) . . ?
O9" O9' O9 60.2(17) . . ?
O9' O9" O9 71(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
O5 Zn1 O1 C25 70.3(3) . . . . ?
O8 Zn1 O1 C25 -165.8(3) 1_655 . . . ?
N3' Zn1 O1 C25 -49.7(9) . . . . ?
N3 Zn1 O1 C25 -55.4(4) . . . . ?
O1 Zn1 O5 C33 24.4(3) . . . . ?
O8 Zn1 O5 C33 -92.7(3) 1_655 . . . ?
N3' Zn1 O5 C33 158.2(9) . . . . ?
N3 Zn1 O5 C33 159.1(3) . . . . ?
O4 Zn2 O6 C33 49.1(3) 1_545 . . . ?
O7 Zn2 O6 C33 -75.7(3) 1_655 . . . ?
N1 Zn2 O6 C33 178.2(3) . . . . ?
O4 Zn2 N1 C1 102.6(3) 1_545 . . . ?
O7 Zn2 N1 C1 -127.3(3) 1_655 . . . ?
O6 Zn2 N1 C1 -11.7(3) . . . . ?
O4 Zn2 N1 C5 -84.7(3) 1_545 . . . ?
O7 Zn2 N1 C5 45.4(3) 1_655 . . . ?
O6 Zn2 N1 C5 161.0(3) . . . . ?
C5 N1 C1 C2 -0.6(6) . . . . ?
Zn2 N1 C1 C2 172.2(3) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C1 C2 C3 C6 -176.0(4) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C6 C3 C4 C5 176.1(4) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
Zn2 N1 C5 C4 -172.4(3) . . . . ?
C3 C4 C5 N1 1.0(6) . . . . ?
C4 C3 C6 C7 -167.7(5) . . . . ?
C2 C3 C6 C7 11.1(8) . . . . ?
N2 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 -179.6 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 N2 0.0 . . . . ?
C11 C12 N2 C8 0.0 . . . . ?
C9 C8 N2 C12 0.0 . . . . ?
C7 C8 N2 C12 179.6 . . . . ?
C3 C6 C7 C8 176.1(4) . . . . ?
C9 C8 C7 C6 173.0(6) . . . . ?
N2 C8 C7 C6 -6.6(6) . . . . ?
N2' C8' C9' C10' 0.0 . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' N2' 0.0 . . . . ?
C11' C12' N2' C8' 0.0 . . . . ?
C9' C8' N2' C12' 0.0 . . . . ?
O1 Zn1 N3 C13 -111.0(3) . . . . ?
O5 Zn1 N3 C13 121.6(3) . . . . ?
O8 Zn1 N3 C13 2.0(3) 1_655 . . . ?
N3' Zn1 N3 C13 131(12) . . . . ?
O1 Zn1 N3 C17 76.1(5) . . . . ?
O5 Zn1 N3 C17 -51.3(4) . . . . ?
O8 Zn1 N3 C17 -170.9(4) 1_655 . . . ?
N3' Zn1 N3 C17 -41(11) . . . . ?
C17 N3 C13 C14 0.0 . . . . ?
Zn1 N3 C13 C14 -173.0(6) . . . . ?
N3 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 175.3(5) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C18 C15 C16 C17 -175.0(5) . . . . ?
C15 C16 C17 N3 0.0 . . . . ?
C13 N3 C17 C16 0.0 . . . . ?
Zn1 N3 C17 C16 172.8(6) . . . . ?
C14 C15 C18 C19 -170.3(6) . . . . ?
C16 C15 C18 C19 4.8(8) . . . . ?
C15 C18 C19 C20 178.0(3) . . . . ?
C18 C19 C20 C21 -173.1(5) . . . . ?
C18 C19 C20 N4 1.8(8) . . . . ?
N4 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C22 174.8(5) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 N4 0.0 . . . . ?
C23 C24 N4 C20 0.0 . . . . ?
C21 C20 N4 C24 0.0 . . . . ?
C19 C20 N4 C24 -175.0(5) . . . . ?
O1 Zn1 N3' C13' -102.3(13) . . . . ?
O5 Zn1 N3' C13' 133.7(12) . . . . ?
O8 Zn1 N3' C13' 14.6(15) 1_655 . . . ?
N3 Zn1 N3' C13' -37(11) . . . . ?
O1 Zn1 N3' C17' 77.3(15) . . . . ?
O5 Zn1 N3' C17' -46.7(14) . . . . ?
O8 Zn1 N3' C17' -165.7(11) 1_655 . . . ?
N3 Zn1 N3' C17' 143(13) . . . . ?
C17' N3' C13' C14' 0.0 . . . . ?
Zn1 N3' C13' C14' 180(2) . . . . ?
N3' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C15' C18' 169.8(16) . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C18' C15' C16' C17' -169.9(16) . . . . ?
C15' C16' C17' N3' 0.0 . . . . ?
C13' N3' C17' C16' 0.0 . . . . ?
Zn1 N3' C17' C16' -180(2) . . . . ?
C16' C15' C18' C19' 170(2) . . . . ?
C14' C15' C18' C19' 0(3) . . . . ?
C15' C18' C19' C20' -179.6(3) . . . . ?
C18' C19' C20' C21' 7(3) . . . . ?
C18' C19' C20' N4' -177.8(18) . . . . ?
N4' C20' C21' C22' 0.0 . . . . ?
C19' C20' C21' C22' 175.1(16) . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' N4' 0.0 . . . . ?
C23' C24' N4' C20' 0.0 . . . . ?
C21' C20' N4' C24' 0.0 . . . . ?
C19' C20' N4' C24' -175.1(16) . . . . ?
Zn1 O1 C25 O2 0.2(5) . . . . ?
Zn1 O1 C25 C26 -179.6(3) . . . . ?
O2 C25 C26 C31 4.1(6) . . . . ?
O1 C25 C26 C31 -176.2(4) . . . . ?
O2 C25 C26 C27 -176.4(4) . . . . ?
O1 C25 C26 C27 3.4(6) . . . . ?
C31 C26 C27 C28 -1.1(6) . . . . ?
C25 C26 C27 C28 179.3(4) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C27 C28 C29 C30 -0.2(6) . . . . ?
C27 C28 C29 C32 177.6(4) . . . . ?
C28 C29 C30 C31 -1.0(6) . . . . ?
C32 C29 C30 C31 -178.8(4) . . . . ?
C29 C30 C31 C26 1.1(7) . . . . ?
C27 C26 C31 C30 0.0(6) . . . . ?
C25 C26 C31 C30 179.5(4) . . . . ?
Zn2 O4 C32 O3 0.5(5) 1_565 . . . ?
Zn2 O4 C32 C29 -179.9(2) 1_565 . . . ?
C28 C29 C32 O3 -0.4(6) . . . . ?
C30 C29 C32 O3 177.3(4) . . . . ?
C28 C29 C32 O4 180.0(4) . . . . ?
C30 C29 C32 O4 -2.3(5) . . . . ?
Zn1 O5 C33 O6 58.4(5) . . . . ?
Zn1 O5 C33 C34 -123.0(3) . . . . ?
Zn2 O6 C33 O5 19.9(5) . . . . ?
Zn2 O6 C33 C34 -158.8(2) . . . . ?
O5 C33 C34 C39 -5.5(5) . . . . ?
O6 C33 C34 C39 173.3(3) . . . . ?
O5 C33 C34 C35 176.2(3) . . . . ?
O6 C33 C34 C35 -5.0(5) . . . . ?
C39 C34 C35 C36 -0.3(6) . . . . ?
C33 C34 C35 C36 178.0(3) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C35 C36 C37 C40 -176.8(3) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C40 C37 C38 C39 176.9(4) . . . . ?
C35 C34 C39 C38 0.4(6) . . . . ?
C33 C34 C39 C38 -177.9(4) . . . . ?
C37 C38 C39 C34 0.3(6) . . . . ?
Zn1 O8 C40 O7 -22.2(5) 1_455 . . . ?
Zn1 O8 C40 C37 158.2(2) 1_455 . . . ?
Zn2 O7 C40 O8 -51.7(5) 1_455 . . . ?
Zn2 O7 C40 C37 127.9(3) 1_455 . . . ?
C36 C37 C40 O8 -173.4(3) . . . . ?
C38 C37 C40 O8 8.6(5) . . . . ?
C36 C37 C40 O7 6.9(5) . . . . ?
C38 C37 C40 O7 -171.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.069

#===END

data_6
_database_code_depnum_ccdc_archive 'CCDC 737267'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Cd N2 O6'
_chemical_formula_weight         494.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   20.681(4)
_cell_length_b                   17.603(3)
_cell_length_c                   12.788(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.997(2)
_cell_angle_gamma                90.00
_cell_volume                     4475.0(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3422
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.25

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.654308
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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            11618
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3836
_reflns_number_gt                2968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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)+(0.0591P)²+9.5129P] 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         3836
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.306234(16) 0.366922(17) 0.89066(2) 0.02899(14) Uani 1 1 d . . .
O1 O 0.20535(19) 0.3677(2) 0.7314(3) 0.0502(9) Uani 1 1 d . . .
O2 O 0.22766(17) 0.2659(2) 0.8320(3) 0.0462(9) Uani 1 1 d . . .
O3 O -0.11355(17) 0.2273(2) 0.4656(3) 0.0490(9) Uani 1 1 d . . .
O4 O -0.07829(18) 0.1107(2) 0.5109(3) 0.0491(9) Uani 1 1 d . . .
O5 O 0.2708(2) 0.3596(2) 1.0471(3) 0.0515(10) Uani 1 1 d . . .
H5A H 0.2281 0.3612 1.0288 0.077 Uiso 1 1 d R . .
H5B H 0.2894 0.3217 1.0848 0.077 Uiso 1 1 d R . .
N1 N 0.3652(2) 0.3856(2) 0.7567(3) 0.0356(9) Uani 1 1 d . . .
N2 N 0.2300(2) -0.0060(2) 0.6081(3) 0.0360(9) Uani 1 1 d . . .
C1 C 0.3713(3) 0.3344(3) 0.6820(4) 0.0373(11) Uani 1 1 d . . .
C2 C 0.3902(2) 0.4542(3) 0.7513(4) 0.0394(11) Uani 1 1 d . . .
H2 H 0.3865 0.4895 0.8036 0.047 Uiso 1 1 calc R . .
C3 C 0.4209(3) 0.4773(3) 0.6752(4) 0.0458(12) Uani 1 1 d . . .
H3 H 0.4365 0.5268 0.6741 0.055 Uiso 1 1 calc R . .
C4 C 0.4279(3) 0.4244(3) 0.6000(5) 0.0572(15) Uani 1 1 d . . .
H4 H 0.4481 0.4377 0.5461 0.069 Uiso 1 1 calc R . .
C5 C 0.4051(3) 0.3524(3) 0.6048(5) 0.0546(15) Uani 1 1 d . . .
H5 H 0.4121 0.3155 0.5571 0.066 Uiso 1 1 calc R . .
C6 C 0.3415(3) 0.2594(3) 0.6874(4) 0.0384(11) Uani 1 1 d . . .
H6 H 0.3359 0.2446 0.7541 0.046 Uiso 1 1 calc R . .
C7 C 0.3220(3) 0.2110(3) 0.6053(4) 0.0463(13) Uani 1 1 d . . .
H7 H 0.3290 0.2257 0.5394 0.056 Uiso 1 1 calc R . .
C8 C 0.2905(3) 0.1368(3) 0.6081(4) 0.0390(11) Uani 1 1 d . . .
C9 C 0.2808(3) 0.1047(3) 0.7030(4) 0.0483(13) Uani 1 1 d . . .
H9 H 0.2936 0.1314 0.7683 0.058 Uiso 1 1 calc R . .
C10 C 0.2527(3) 0.0346(3) 0.6995(4) 0.0446(12) Uani 1 1 d . . .
H10 H 0.2490 0.0136 0.7643 0.053 Uiso 1 1 calc R . .
C11 C 0.2384(3) 0.0252(3) 0.5173(4) 0.0417(12) Uani 1 1 d . . .
H11 H 0.2226 -0.0011 0.4522 0.050 Uiso 1 1 calc R . .
C12 C 0.2692(3) 0.0945(3) 0.5156(4) 0.0468(13) Uani 1 1 d . . .
H12 H 0.2755 0.1126 0.4507 0.056 Uiso 1 1 calc R . .
C13 C 0.1898(2) 0.3040(3) 0.7546(4) 0.0358(11) Uani 1 1 d . . .
C14 C 0.1238(2) 0.2696(3) 0.6912(4) 0.0359(11) Uani 1 1 d . . .
C15 C 0.0790(3) 0.3142(3) 0.6162(5) 0.0501(14) Uani 1 1 d . . .
H15 H 0.0904 0.3640 0.6044 0.060 Uiso 1 1 calc R . .
C16 C 0.0167(3) 0.2850(3) 0.5578(5) 0.0500(14) Uani 1 1 d . . .
H16 H -0.0131 0.3153 0.5070 0.060 Uiso 1 1 calc R . .
C17 C -0.0009(2) 0.2111(3) 0.5755(4) 0.0366(11) Uani 1 1 d . . .
C18 C -0.0688(3) 0.1807(3) 0.5131(4) 0.0407(12) Uani 1 1 d . . .
C19 C 0.0451(2) 0.1659(3) 0.6474(4) 0.0399(11) Uani 1 1 d . . .
H19 H 0.0346 0.1154 0.6566 0.048 Uiso 1 1 calc R . .
C20 C 0.1068(2) 0.1950(3) 0.7063(4) 0.0419(12) Uani 1 1 d . . .
H20 H 0.1368 0.1644 0.7561 0.050 Uiso 1 1 calc R . .
O6 O 0.1390(3) 0.3767(3) 1.0057(5) 0.1030(19) Uani 1 1 d . . .
H6A H 0.1365 0.4248 1.0088 0.155 Uiso 1 1 d R . .
H6B H 0.1378 0.3594 0.9432 0.155 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.316(4) . ?
Cd1 O3 2.354(3) 8_556 ?
Cd1 N2 2.361(4) 4_556 ?
Cd1 N1 2.384(4) . ?
Cd1 O2 2.386(3) . ?
Cd1 O1 2.482(4) . ?
Cd1 O4 2.489(4) 8_556 ?
Cd1 C18 2.757(5) 8_556 ?
O1 C13 1.224(6) . ?
O2 C13 1.271(6) . ?
O3 C18 1.260(6) . ?
O3 Cd1 2.354(3) 8_455 ?
O4 C18 1.246(6) . ?
O4 Cd1 2.489(4) 8_455 ?
O5 H5A 0.8502 . ?
O5 H5B 0.8502 . ?
N1 C2 1.323(6) . ?
N1 C1 1.345(6) . ?
N2 C11 1.337(6) . ?
N2 C10 1.340(6) . ?
N2 Cd1 2.361(4) 4_546 ?
C1 C5 1.395(7) . ?
C1 C6 1.465(7) . ?
C2 C3 1.363(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.326(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(7) . ?
C7 H7 0.9300 . ?
C8 C12 1.364(7) . ?
C8 C9 1.402(7) . ?
C9 C10 1.360(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.509(7) . ?
C14 C15 1.380(7) . ?
C14 C20 1.386(7) . ?
C15 C16 1.398(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C19 1.379(7) . ?
C17 C18 1.509(7) . ?
C18 Cd1 2.757(5) 8_455 ?
C19 C20 1.389(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
O6 H6B 0.8500 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?

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 Cd1 O3 87.97(13) . 8_556 ?
O5 Cd1 N2 82.54(13) . 4_556 ?
O3 Cd1 N2 148.65(13) 8_556 4_556 ?
O5 Cd1 N1 167.11(14) . . ?
O3 Cd1 N1 86.95(14) 8_556 . ?
N2 Cd1 N1 95.77(14) 4_556 . ?
O5 Cd1 O2 83.12(13) . . ?
O3 Cd1 O2 86.88(13) 8_556 . ?
N2 Cd1 O2 121.22(13) 4_556 . ?
N1 Cd1 O2 108.40(13) . . ?
O5 Cd1 O1 108.34(14) . . ?
O3 Cd1 O1 132.56(12) 8_556 . ?
N2 Cd1 O1 78.69(12) 4_556 . ?
N1 Cd1 O1 83.71(13) . . ?
O2 Cd1 O1 53.14(11) . . ?
O5 Cd1 O4 87.32(14) . 8_556 ?
O3 Cd1 O4 53.95(12) 8_556 8_556 ?
N2 Cd1 O4 95.65(13) 4_556 8_556 ?
N1 Cd1 O4 80.11(13) . 8_556 ?
O2 Cd1 O4 140.01(12) . 8_556 ?
O1 Cd1 O4 162.25(13) . 8_556 ?
O5 Cd1 C18 87.87(14) . 8_556 ?
O3 Cd1 C18 27.10(14) 8_556 8_556 ?
N2 Cd1 C18 122.27(15) 4_556 8_556 ?
N1 Cd1 C18 82.22(14) . 8_556 ?
O2 Cd1 C18 113.74(14) . 8_556 ?
O1 Cd1 C18 155.78(14) . 8_556 ?
O4 Cd1 C18 26.86(14) 8_556 8_556 ?
C13 O1 Cd1 90.8(3) . . ?
C13 O2 Cd1 94.1(3) . . ?
C18 O3 Cd1 94.6(3) . 8_455 ?
C18 O4 Cd1 88.6(3) . 8_455 ?
Cd1 O5 H5A 108.3 . . ?
Cd1 O5 H5B 109.4 . . ?
H5A O5 H5B 117.0 . . ?
C2 N1 C1 117.5(4) . . ?
C2 N1 Cd1 116.6(3) . . ?
C1 N1 Cd1 125.8(3) . . ?
C11 N2 C10 116.2(4) . . ?
C11 N2 Cd1 120.8(3) . 4_546 ?
C10 N2 Cd1 122.3(3) . 4_546 ?
N1 C1 C5 120.9(5) . . ?
N1 C1 C6 116.6(4) . . ?
C5 C1 C6 122.5(4) . . ?
N1 C2 C3 125.1(5) . . ?
N1 C2 H2 117.5 . . ?
C3 C2 H2 117.5 . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C1 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C1 C5 H5 120.3 . . ?
C7 C6 C1 125.5(5) . . ?
C7 C6 H6 117.2 . . ?
C1 C6 H6 117.2 . . ?
C6 C7 C8 126.4(5) . . ?
C6 C7 H7 116.8 . . ?
C8 C7 H7 116.8 . . ?
C12 C8 C9 116.2(4) . . ?
C12 C8 C7 120.3(4) . . ?
C9 C8 C7 123.5(4) . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C9 123.8(5) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C11 C12 123.2(4) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C8 C12 C11 120.6(5) . . ?
C8 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O1 C13 O2 121.7(5) . . ?
O1 C13 C14 119.7(4) . . ?
O2 C13 C14 118.5(4) . . ?
C15 C14 C20 119.2(4) . . ?
C15 C14 C13 118.6(4) . . ?
C20 C14 C13 122.2(4) . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C17 C16 119.1(4) . . ?
C19 C17 C18 121.2(4) . . ?
C16 C17 C18 119.6(4) . . ?
O4 C18 O3 122.8(5) . . ?
O4 C18 C17 118.7(5) . . ?
O3 C18 C17 118.5(5) . . ?
O4 C18 Cd1 64.5(3) . 8_455 ?
O3 C18 Cd1 58.3(2) . 8_455 ?
C17 C18 Cd1 176.4(4) . 8_455 ?
C17 C19 C20 120.7(5) . . ?
C17 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C14 C20 C19 120.3(4) . . ?
C14 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
H6B O6 H6A 114.5 . . ?
H6A O6 H6B 114.5 . . ?

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
O5 Cd1 O1 C13 -63.0(3) . . . . ?
O3 Cd1 O1 C13 41.7(4) 8_556 . . . ?
N2 Cd1 O1 C13 -141.1(3) 4_556 . . . ?
N1 Cd1 O1 C13 121.7(3) . . . . ?
O2 Cd1 O1 C13 3.0(3) . . . . ?
O4 Cd1 O1 C13 146.1(4) 8_556 . . . ?
C18 Cd1 O1 C13 66.9(5) 8_556 . . . ?
O5 Cd1 O2 C13 116.2(3) . . . . ?
O3 Cd1 O2 C13 -155.5(3) 8_556 . . . ?
N2 Cd1 O2 C13 39.2(3) 4_556 . . . ?
N1 Cd1 O2 C13 -69.8(3) . . . . ?
O1 Cd1 O2 C13 -2.9(3) . . . . ?
O4 Cd1 O2 C13 -166.4(3) 8_556 . . . ?
C18 Cd1 O2 C13 -159.2(3) 8_556 . . . ?
O5 Cd1 N1 C2 -53.1(8) . . . . ?
O3 Cd1 N1 C2 -120.0(4) 8_556 . . . ?
N2 Cd1 N1 C2 28.7(4) 4_556 . . . ?
O2 Cd1 N1 C2 154.3(3) . . . . ?
O1 Cd1 N1 C2 106.6(4) . . . . ?
O4 Cd1 N1 C2 -66.1(3) 8_556 . . . ?
C18 Cd1 N1 C2 -93.2(4) 8_556 . . . ?
O5 Cd1 N1 C1 131.7(6) . . . . ?
O3 Cd1 N1 C1 64.8(4) 8_556 . . . ?
N2 Cd1 N1 C1 -146.5(4) 4_556 . . . ?
O2 Cd1 N1 C1 -20.9(4) . . . . ?
O1 Cd1 N1 C1 -68.6(4) . . . . ?
O4 Cd1 N1 C1 118.7(4) 8_556 . . . ?
C18 Cd1 N1 C1 91.6(4) 8_556 . . . ?
C2 N1 C1 C5 2.6(7) . . . . ?
Cd1 N1 C1 C5 177.8(4) . . . . ?
C2 N1 C1 C6 -178.3(4) . . . . ?
Cd1 N1 C1 C6 -3.1(6) . . . . ?
C1 N1 C2 C3 0.8(8) . . . . ?
Cd1 N1 C2 C3 -174.8(4) . . . . ?
N1 C2 C3 C4 -1.8(8) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C1 3.9(9) . . . . ?
N1 C1 C5 C4 -5.0(9) . . . . ?
C6 C1 C5 C4 176.0(6) . . . . ?
N1 C1 C6 C7 156.2(5) . . . . ?
C5 C1 C6 C7 -24.6(9) . . . . ?
C1 C6 C7 C8 -178.2(5) . . . . ?
C6 C7 C8 C12 176.1(6) . . . . ?
C6 C7 C8 C9 -4.5(9) . . . . ?
C12 C8 C9 C10 1.2(8) . . . . ?
C7 C8 C9 C10 -178.3(6) . . . . ?
C11 N2 C10 C9 2.1(8) . . . . ?
Cd1 N2 C10 C9 172.4(4) 4_546 . . . ?
C8 C9 C10 N2 -3.2(9) . . . . ?
C10 N2 C11 C12 0.9(8) . . . . ?
Cd1 N2 C11 C12 -169.5(4) 4_546 . . . ?
C9 C8 C12 C11 1.7(8) . . . . ?
C7 C8 C12 C11 -178.8(5) . . . . ?
N2 C11 C12 C8 -2.9(9) . . . . ?
Cd1 O1 C13 O2 -5.4(5) . . . . ?
Cd1 O1 C13 C14 173.9(4) . . . . ?
Cd1 O2 C13 O1 5.6(5) . . . . ?
Cd1 O2 C13 C14 -173.7(4) . . . . ?
O1 C13 C14 C15 -7.1(7) . . . . ?
O2 C13 C14 C15 172.2(5) . . . . ?
O1 C13 C14 C20 173.2(5) . . . . ?
O2 C13 C14 C20 -7.5(7) . . . . ?
C20 C14 C15 C16 1.4(8) . . . . ?
C13 C14 C15 C16 -178.4(5) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C15 C16 C17 C19 -2.9(8) . . . . ?
C15 C16 C17 C18 179.2(5) . . . . ?
Cd1 O4 C18 O3 2.1(5) 8_455 . . . ?
Cd1 O4 C18 C17 -178.2(4) 8_455 . . . ?
Cd1 O3 C18 O4 -2.2(5) 8_455 . . . ?
Cd1 O3 C18 C17 178.0(4) 8_455 . . . ?
C19 C17 C18 O4 -13.7(7) . . . . ?
C16 C17 C18 O4 164.1(5) . . . . ?
C19 C17 C18 O3 166.1(5) . . . . ?
C16 C17 C18 O3 -16.1(7) . . . . ?
C16 C17 C19 C20 3.6(8) . . . . ?
C18 C17 C19 C20 -178.5(5) . . . . ?
C15 C14 C20 C19 -0.7(8) . . . . ?
C13 C14 C20 C19 179.0(5) . . . . ?
C17 C19 C20 C14 -1.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.095

#===END

data_7
_database_code_depnum_ccdc_archive 'CCDC 737268'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H22 Br4 N4 O5 Zn'
_chemical_formula_weight         927.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.9488(13)
_cell_length_b                   18.454(2)
_cell_length_c                   14.4823(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.866(2)
_cell_angle_gamma                90.00
_cell_volume                     3181.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3890
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.85

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    5.844
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.588193
_exptl_absorpt_correction_T_max  1.000000
_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  'APEX II 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            16100
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5608
_reflns_number_gt                3882
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_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)+(0.0475P)²+3.4459P] 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         5608
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.64524(4) 0.10590(3) 0.91617(4) 0.03616(15) Uani 1 1 d . . .
Br1 Br 1.14654(4) 0.31722(3) 0.74013(4) 0.05424(17) Uani 1 1 d . . .
Br2 Br 1.01558(4) 0.20106(3) 0.86923(4) 0.05932(18) Uani 1 1 d . . .
Br3 Br 0.65034(4) 0.19174(3) 0.59775(4) 0.04778(16) Uani 1 1 d . . .
Br4 Br 0.78209(4) 0.30791(3) 0.46927(4) 0.05477(17) Uani 1 1 d . . .
O1 O 0.7162(3) 0.17746(17) 0.8347(2) 0.0431(8) Uani 1 1 d . . .
O2 O 0.8112(4) 0.0876(2) 0.7783(3) 0.0770(13) Uani 1 1 d . . .
O3 O 1.0852(2) 0.31453(16) 0.5003(2) 0.0392(8) Uani 1 1 d . . .
O4 O 1.0061(3) 0.41434(17) 0.5474(2) 0.0460(8) Uani 1 1 d . . .
O5 O 0.6548(2) -0.00229(17) 0.8927(2) 0.0450(8) Uani 1 1 d . . .
H5A H 0.6094 -0.0306 0.9169 0.068 Uiso 1 1 d R . .
H5B H 0.6779 -0.0154 0.8413 0.068 Uiso 1 1 d R . .
N1 N 0.7910(3) 0.0929(2) 1.0167(3) 0.0408(9) Uani 1 1 d . . .
N2 N 1.3216(4) 0.0637(2) 1.2800(3) 0.0557(12) Uani 1 1 d . . .
N3 N 0.4843(3) 0.1079(2) 0.8308(3) 0.0426(10) Uani 1 1 d . . .
N4 N 0.0115(5) 0.1305(3) 0.5020(6) 0.0878(18) Uani 1 1 d . . .
C1 C 0.9391(4) 0.1495(3) 1.1116(4) 0.0518(14) Uani 1 1 d . . .
H1 H 0.9702 0.1925 1.1355 0.062 Uiso 1 1 calc R . .
C2 C 0.8427(4) 0.1517(3) 1.0547(4) 0.0491(13) Uani 1 1 d . . .
H2 H 0.8105 0.1967 1.0412 0.059 Uiso 1 1 calc R . .
C3 C 0.8399(4) 0.0299(3) 1.0397(4) 0.0559(14) Uani 1 1 d . . .
H3 H 0.8066 -0.0123 1.0154 0.067 Uiso 1 1 calc R . .
C4 C 0.9378(5) 0.0237(3) 1.0978(4) 0.0616(16) Uani 1 1 d . . .
H4 H 0.9674 -0.0219 1.1122 0.074 Uiso 1 1 calc R . .
C5 C 0.9916(4) 0.0847(3) 1.1345(4) 0.0476(12) Uani 1 1 d . . .
C6 C 1.0976(4) 0.0766(3) 1.1932(4) 0.0499(13) Uani 1 1 d . . .
H6 H 1.1344 0.0323 1.1902 0.060 Uiso 1 1 calc R . .
C7 C 1.1457(5) 0.1256(3) 1.2493(4) 0.0562(14) Uani 1 1 d . . .
H7 H 1.1110 0.1706 1.2526 0.067 Uiso 1 1 calc R . .
C8 C 1.2516(4) 0.1135(3) 1.3075(3) 0.0457(12) Uani 1 1 d . . .
C9 C 1.4146(5) 0.0505(3) 1.3364(5) 0.0712(18) Uani 1 1 d . . .
H9 H 1.4641 0.0153 1.3183 0.085 Uiso 1 1 calc R . .
C10 C 1.4410(5) 0.0851(4) 1.4180(4) 0.0718(18) Uani 1 1 d . . .
H10 H 1.5064 0.0737 1.4546 0.086 Uiso 1 1 calc R . .
C11 C 1.3697(5) 0.1370(4) 1.4451(4) 0.0727(18) Uani 1 1 d . . .
H11 H 1.3869 0.1620 1.5003 0.087 Uiso 1 1 calc R . .
C12 C 1.2713(5) 0.1527(3) 1.3906(4) 0.0651(16) Uani 1 1 d . . .
H12 H 1.2209 0.1874 1.4083 0.078 Uiso 1 1 calc R . .
C13 C 0.3084(4) 0.0563(3) 0.7753(4) 0.0555(14) Uani 1 1 d . . .
H13 H 0.2583 0.0179 0.7771 0.067 Uiso 1 1 calc R . .
C14 C 0.4069(4) 0.0559(3) 0.8302(4) 0.0494(13) Uani 1 1 d . . .
H14 H 0.4210 0.0167 0.8698 0.059 Uiso 1 1 calc R . .
C15 C 0.4583(4) 0.1646(3) 0.7758(4) 0.0517(13) Uani 1 1 d . . .
H15 H 0.5095 0.2026 0.7758 0.062 Uiso 1 1 calc R . .
C16 C 0.3622(5) 0.1701(3) 0.7202(4) 0.0596(15) Uani 1 1 d . . .
H16 H 0.3489 0.2114 0.6841 0.072 Uiso 1 1 calc R . .
C17 C 0.2835(5) 0.1152(3) 0.7162(4) 0.0582(15) Uani 1 1 d . . .
C18 C 0.1816(6) 0.1221(4) 0.6499(5) 0.083(2) Uani 1 1 d . . .
H18 H 0.1805 0.1597 0.6070 0.100 Uiso 1 1 calc R . .
C19 C 0.1006(6) 0.0831(4) 0.6473(5) 0.0808(19) Uani 1 1 d . . .
H19 H 0.0981 0.0481 0.6933 0.097 Uiso 1 1 calc R . .
C20 C -0.0004(6) 0.0873(4) 0.5720(5) 0.0686(17) Uani 1 1 d . . .
C21 C -0.0754(8) 0.1316(4) 0.4312(6) 0.095(2) Uani 1 1 d . . .
H21 H -0.0705 0.1613 0.3798 0.114 Uiso 1 1 calc R . .
C22 C -0.1698(6) 0.0879(4) 0.4382(5) 0.080(2) Uani 1 1 d . . .
H22 H -0.2280 0.0871 0.3913 0.096 Uiso 1 1 calc R . .
C23 C -0.1736(5) 0.0472(4) 0.5146(5) 0.0747(18) Uani 1 1 d . . .
H23 H -0.2369 0.0192 0.5218 0.090 Uiso 1 1 calc R . .
C24 C -0.0887(6) 0.0461(4) 0.5804(4) 0.0739(18) Uani 1 1 d . . .
H24 H -0.0919 0.0163 0.6319 0.089 Uiso 1 1 calc R . .
C25 C 0.7852(4) 0.1504(3) 0.7833(3) 0.0380(11) Uani 1 1 d . . .
C26 C 0.8428(3) 0.2050(2) 0.7236(3) 0.0311(10) Uani 1 1 d . . .
C27 C 0.7943(3) 0.2281(2) 0.6389(3) 0.0304(10) Uani 1 1 d . . .
C28 C 0.8490(3) 0.2758(2) 0.5846(3) 0.0300(9) Uani 1 1 d . . .
C29 C 0.9558(3) 0.3009(2) 0.6123(3) 0.0295(10) Uani 1 1 d . . .
C30 C 1.0207(3) 0.3478(3) 0.5492(3) 0.0327(10) Uani 1 1 d . . .
C31 C 1.0041(3) 0.2796(2) 0.6988(3) 0.0319(10) Uani 1 1 d . . .
C32 C 0.9487(3) 0.2322(2) 0.7535(3) 0.0325(10) 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 2.006(3) . ?
Zn1 O5 2.030(3) . ?
Zn1 O3 2.074(3) 4_566 ?
Zn1 N1 2.187(4) . ?
Zn1 N3 2.197(4) . ?
Br1 C31 1.888(4) . ?
Br2 C32 1.884(4) . ?
Br3 C27 1.895(4) . ?
Br4 C28 1.884(4) . ?
O1 C25 1.260(5) . ?
O2 C25 1.203(6) . ?
O3 C30 1.251(5) . ?
O3 Zn1 2.074(3) 4_665 ?
O4 C30 1.240(5) . ?
O5 H5A 0.8504 . ?
O5 H5B 0.8501 . ?
N1 C3 1.332(6) . ?
N1 C2 1.342(6) . ?
N2 C8 1.326(6) . ?
N2 C9 1.345(7) . ?
N3 C14 1.333(6) . ?
N3 C15 1.335(6) . ?
N4 C20 1.308(9) . ?
N4 C21 1.396(9) . ?
C1 C2 1.359(7) . ?
C1 C5 1.379(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(7) . ?
C6 C7 1.316(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.477(7) . ?
C7 H7 0.9300 . ?
C8 C12 1.407(7) . ?
C9 C10 1.357(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.363(7) . ?
C13 C17 1.399(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.349(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.491(8) . ?
C18 C19 1.205(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.557(9) . ?
C19 H19 0.9300 . ?
C20 C24 1.315(9) . ?
C21 C22 1.397(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.343(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.331(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.529(6) . ?
C26 C27 1.379(6) . ?
C26 C32 1.395(6) . ?
C27 C28 1.381(6) . ?
C28 C29 1.385(5) . ?
C29 C31 1.391(6) . ?
C29 C30 1.519(6) . ?
C31 C32 1.385(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
O1 Zn1 O5 121.09(13) . . ?
O1 Zn1 O3 93.66(12) . 4_566 ?
O5 Zn1 O3 145.26(13) . 4_566 ?
O1 Zn1 N1 96.36(14) . . ?
O5 Zn1 N1 87.20(13) . . ?
O3 Zn1 N1 88.98(13) 4_566 . ?
O1 Zn1 N3 92.96(14) . . ?
O5 Zn1 N3 88.93(13) . . ?
O3 Zn1 N3 89.33(13) 4_566 . ?
N1 Zn1 N3 170.61(14) . . ?
C25 O1 Zn1 114.6(3) . . ?
C30 O3 Zn1 104.2(3) . 4_665 ?
Zn1 O5 H5A 119.3 . . ?
Zn1 O5 H5B 117.0 . . ?
H5A O5 H5B 116.8 . . ?
C3 N1 C2 115.2(4) . . ?
C3 N1 Zn1 124.8(3) . . ?
C2 N1 Zn1 119.8(3) . . ?
C8 N2 C9 116.9(5) . . ?
C14 N3 C15 115.7(4) . . ?
C14 N3 Zn1 124.4(3) . . ?
C15 N3 Zn1 119.9(3) . . ?
C20 N4 C21 117.1(6) . . ?
C2 C1 C5 121.1(5) . . ?
C2 C1 H1 119.5 . . ?
C5 C1 H1 119.5 . . ?
N1 C2 C1 124.2(5) . . ?
N1 C2 H2 117.9 . . ?
C1 C2 H2 117.9 . . ?
N1 C3 C4 123.6(5) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C1 C5 C4 115.3(5) . . ?
C1 C5 C6 125.3(5) . . ?
C4 C5 C6 119.4(5) . . ?
C7 C6 C5 126.6(5) . . ?
C7 C6 H6 116.7 . . ?
C5 C6 H6 116.7 . . ?
C6 C7 C8 123.8(5) . . ?
C6 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
N2 C8 C12 123.3(5) . . ?
N2 C8 C7 117.8(5) . . ?
C12 C8 C7 118.9(5) . . ?
N2 C9 C10 124.3(6) . . ?
N2 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C9 C10 C11 118.5(6) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C8 116.8(6) . . ?
C11 C12 H12 121.6 . . ?
C8 C12 H12 121.6 . . ?
C14 C13 C17 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C17 C13 H13 120.3 . . ?
N3 C14 C13 124.3(5) . . ?
N3 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N3 C15 C16 123.9(5) . . ?
N3 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C13 115.8(5) . . ?
C16 C17 C18 118.7(6) . . ?
C13 C17 C18 125.5(6) . . ?
C19 C18 C17 125.4(8) . . ?
C19 C18 H18 117.3 . . ?
C17 C18 H18 117.3 . . ?
C18 C19 C20 124.4(8) . . ?
C18 C19 H19 117.8 . . ?
C20 C19 H19 117.8 . . ?
N4 C20 C24 124.4(7) . . ?
N4 C20 C19 116.4(7) . . ?
C24 C20 C19 119.2(7) . . ?
N4 C21 C22 119.6(7) . . ?
N4 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 117.8(7) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C20 C24 C23 119.6(7) . . ?
C20 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
O2 C25 O1 127.0(4) . . ?
O2 C25 C26 118.0(4) . . ?
O1 C25 C26 114.9(4) . . ?
C27 C26 C32 117.8(4) . . ?
C27 C26 C25 122.1(4) . . ?
C32 C26 C25 120.1(4) . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 Br3 118.2(3) . . ?
C28 C27 Br3 120.5(3) . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 Br4 121.3(3) . . ?
C29 C28 Br4 117.6(3) . . ?
C28 C29 C31 118.0(4) . . ?
C28 C29 C30 121.4(4) . . ?
C31 C29 C30 120.6(4) . . ?
O4 C30 O3 124.5(4) . . ?
O4 C30 C29 119.9(4) . . ?
O3 C30 C29 115.5(4) . . ?
C32 C31 C29 120.7(4) . . ?
C32 C31 Br1 120.9(3) . . ?
C29 C31 Br1 118.4(3) . . ?
C31 C32 C26 121.0(4) . . ?
C31 C32 Br2 120.9(3) . . ?
C26 C32 Br2 118.1(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
O5 Zn1 O1 C25 -14.7(4) . . . . ?
O3 Zn1 O1 C25 165.3(3) 4_566 . . . ?
N1 Zn1 O1 C25 75.9(3) . . . . ?
N3 Zn1 O1 C25 -105.2(3) . . . . ?
O1 Zn1 N1 C3 -124.3(4) . . . . ?
O5 Zn1 N1 C3 -3.3(4) . . . . ?
O3 Zn1 N1 C3 142.1(4) 4_566 . . . ?
O1 Zn1 N1 C2 50.5(4) . . . . ?
O5 Zn1 N1 C2 171.4(4) . . . . ?
O3 Zn1 N1 C2 -43.1(4) 4_566 . . . ?
O1 Zn1 N3 C14 159.0(4) . . . . ?
O5 Zn1 N3 C14 37.9(4) . . . . ?
O3 Zn1 N3 C14 -107.4(4) 4_566 . . . ?
O1 Zn1 N3 C15 -22.0(4) . . . . ?
O5 Zn1 N3 C15 -143.0(4) . . . . ?
O3 Zn1 N3 C15 71.7(4) 4_566 . . . ?
C3 N1 C2 C1 1.1(8) . . . . ?
Zn1 N1 C2 C1 -174.2(4) . . . . ?
C5 C1 C2 N1 0.1(9) . . . . ?
C2 N1 C3 C4 -0.6(8) . . . . ?
Zn1 N1 C3 C4 174.4(4) . . . . ?
N1 C3 C4 C5 -1.0(9) . . . . ?
C2 C1 C5 C4 -1.6(8) . . . . ?
C2 C1 C5 C6 178.1(5) . . . . ?
C3 C4 C5 C1 2.0(8) . . . . ?
C3 C4 C5 C6 -177.7(5) . . . . ?
C1 C5 C6 C7 16.6(9) . . . . ?
C4 C5 C6 C7 -163.7(6) . . . . ?
C5 C6 C7 C8 179.0(5) . . . . ?
C9 N2 C8 C12 0.8(8) . . . . ?
C9 N2 C8 C7 -176.4(5) . . . . ?
C6 C7 C8 N2 24.7(8) . . . . ?
C6 C7 C8 C12 -152.6(6) . . . . ?
C8 N2 C9 C10 -0.6(9) . . . . ?
N2 C9 C10 C11 -0.4(11) . . . . ?
C9 C10 C11 C12 1.1(10) . . . . ?
C10 C11 C12 C8 -0.9(9) . . . . ?
N2 C8 C12 C11 -0.1(8) . . . . ?
C7 C8 C12 C11 177.1(5) . . . . ?
C15 N3 C14 C13 2.8(7) . . . . ?
Zn1 N3 C14 C13 -178.1(4) . . . . ?
C17 C13 C14 N3 -1.3(8) . . . . ?
C14 N3 C15 C16 -1.8(7) . . . . ?
Zn1 N3 C15 C16 179.1(4) . . . . ?
N3 C15 C16 C17 -0.8(9) . . . . ?
C15 C16 C17 C13 2.3(8) . . . . ?
C15 C16 C17 C18 -176.7(5) . . . . ?
C14 C13 C17 C16 -1.3(8) . . . . ?
C14 C13 C17 C18 177.6(5) . . . . ?
C16 C17 C18 C19 -170.4(7) . . . . ?
C13 C17 C18 C19 10.7(10) . . . . ?
C17 C18 C19 C20 -174.5(5) . . . . ?
C21 N4 C20 C24 -1.1(10) . . . . ?
C21 N4 C20 C19 176.3(5) . . . . ?
C18 C19 C20 N4 8.3(10) . . . . ?
C18 C19 C20 C24 -174.3(7) . . . . ?
C20 N4 C21 C22 0.5(10) . . . . ?
N4 C21 C22 C23 1.2(10) . . . . ?
C21 C22 C23 C24 -2.5(10) . . . . ?
N4 C20 C24 C23 -0.2(10) . . . . ?
C19 C20 C24 C23 -177.5(5) . . . . ?
C22 C23 C24 C20 2.1(10) . . . . ?
Zn1 O1 C25 O2 0.4(7) . . . . ?
Zn1 O1 C25 C26 -177.9(3) . . . . ?
O2 C25 C26 C27 96.6(6) . . . . ?
O1 C25 C26 C27 -84.9(5) . . . . ?
O2 C25 C26 C32 -82.3(6) . . . . ?
O1 C25 C26 C32 96.2(5) . . . . ?
C32 C26 C27 C28 0.9(6) . . . . ?
C25 C26 C27 C28 -178.0(4) . . . . ?
C32 C26 C27 Br3 -179.9(3) . . . . ?
C25 C26 C27 Br3 1.2(6) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
Br3 C27 C28 C29 -177.7(3) . . . . ?
C26 C27 C28 Br4 -179.6(3) . . . . ?
Br3 C27 C28 Br4 1.3(5) . . . . ?
C27 C28 C29 C31 -3.3(6) . . . . ?
Br4 C28 C29 C31 177.6(3) . . . . ?
C27 C28 C29 C30 174.4(4) . . . . ?
Br4 C28 C29 C30 -4.6(5) . . . . ?
Zn1 O3 C30 O4 -3.8(5) 4_665 . . . ?
Zn1 O3 C30 C29 174.6(3) 4_665 . . . ?
C28 C29 C30 O4 85.3(5) . . . . ?
C31 C29 C30 O4 -97.0(5) . . . . ?
C28 C29 C30 O3 -93.3(5) . . . . ?
C31 C29 C30 O3 84.4(5) . . . . ?
C28 C29 C31 C32 2.9(6) . . . . ?
C30 C29 C31 C32 -174.9(4) . . . . ?
C28 C29 C31 Br1 -176.9(3) . . . . ?
C30 C29 C31 Br1 5.4(5) . . . . ?
C29 C31 C32 C26 -0.6(6) . . . . ?
Br1 C31 C32 C26 179.2(3) . . . . ?
C29 C31 C32 Br2 178.2(3) . . . . ?
Br1 C31 C32 Br2 -2.0(5) . . . . ?
C27 C26 C32 C31 -1.4(6) . . . . ?
C25 C26 C32 C31 177.6(4) . . . . ?
C27 C26 C32 Br2 179.8(3) . . . . ?
C25 C26 C32 Br2 -1.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.085

#===END

data_8
_database_code_depnum_ccdc_archive 'CCDC 737269'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H28 Br12 Cd N4 O14'
_chemical_formula_weight         1956.06

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.1883(4)
_cell_length_b                   13.9263(7)
_cell_length_c                   21.9249(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2570(10)
_cell_angle_gamma                90.00
_cell_volume                     2783.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6026
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.70

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    9.075
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.650874
_exptl_absorpt_correction_T_max  1.000000
_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  'APEX II 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            13818
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4876
_reflns_number_gt                3954
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'Bruker APEX II'
_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)+(0.0474P)²+8.4816P] 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         4876
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 1.0000 0.02640(14) Uani 1 2 d S . .
Br1 Br -0.45280(6) 0.13873(5) 0.84972(2) 0.04075(16) Uani 1 1 d . . .
Br2 Br -0.55928(6) 0.15123(5) 0.69924(3) 0.04571(18) Uani 1 1 d . . .
Br3 Br 0.03036(7) 0.13544(5) 0.65496(3) 0.04530(18) Uani 1 1 d . . .
Br4 Br 0.13731(7) 0.12918(6) 0.80496(3) 0.0573(2) Uani 1 1 d . . .
Br5 Br 0.23277(7) 0.65410(5) 0.96586(3) 0.05231(19) Uani 1 1 d . . .
Br6 Br 0.56860(8) 0.72722(5) 1.02446(3) 0.0562(2) Uani 1 1 d . . .
O1 O -0.0765(6) 0.1948(3) 0.91207(18) 0.0580(13) Uani 1 1 d . . .
O2 O -0.1227(4) 0.0375(3) 0.90592(15) 0.0345(9) Uani 1 1 d . . .
O3 O -0.3201(5) 0.0906(3) 0.58762(16) 0.0426(10) Uani 1 1 d . . .
O4 O -0.3191(5) 0.2493(3) 0.60502(17) 0.0505(11) Uani 1 1 d . . .
O5 O 0.1175(4) 0.4063(4) 0.97545(18) 0.0517(12) Uani 1 1 d . . .
H5A H 0.1509 0.4106 1.0118 0.078 Uiso 1 1 calc R . .
O6 O 0.1958(5) 0.4326(4) 0.88534(18) 0.0554(12) Uani 1 1 d . . .
O7 O 0.1398(5) 0.1393(3) 1.00096(17) 0.0418(10) Uani 1 1 d . . .
H7A H 0.1557 0.1608 1.0375 0.063 Uiso 1 1 d R . .
H7B H 0.0984 0.1770 0.9736 0.063 Uiso 1 1 d R . .
N1 N 0.1725(5) -0.0738(3) 0.9445(2) 0.0349(10) Uani 1 1 d . . .
N2 N 0.5787(5) -0.1075(3) 0.6703(2) 0.0372(11) Uani 1 1 d . . .
H2A H 0.4875 -0.1045 0.6557 0.045 Uiso 1 1 calc R . .
C1 C 0.3908(6) -0.1052(4) 0.8684(3) 0.0358(13) Uani 1 1 d . . .
C2 C 0.4246(7) -0.0838(5) 0.9303(3) 0.0443(15) Uani 1 1 d . . .
H2 H 0.5220 -0.0794 0.9477 0.053 Uiso 1 1 calc R . .
C3 C 0.3137(7) -0.0691(5) 0.9658(3) 0.0463(15) Uani 1 1 d . . .
H3 H 0.3393 -0.0550 1.0073 0.056 Uiso 1 1 calc R . .
C4 C 0.1388(7) -0.1009(5) 0.8858(3) 0.0441(15) Uani 1 1 d . . .
H4 H 0.0405 -0.1089 0.8703 0.053 Uiso 1 1 calc R . .
C5 C 0.2444(7) -0.1174(5) 0.8472(3) 0.0470(16) Uani 1 1 d . . .
H5 H 0.2163 -0.1368 0.8068 0.056 Uiso 1 1 calc R . .
C6 C 0.5090(7) -0.1123(4) 0.8292(3) 0.0406(14) Uani 1 1 d . . .
H6 H 0.6041 -0.1203 0.8487 0.049 Uiso 1 1 calc R . .
C7 C 0.4913(6) -0.1082(4) 0.7686(3) 0.0385(13) Uani 1 1 d . . .
H7 H 0.3964 -0.1038 0.7483 0.046 Uiso 1 1 calc R . .
C8 C 0.6135(6) -0.1100(4) 0.7318(2) 0.0340(12) Uani 1 1 d . . .
C9 C 0.6759(7) -0.1093(4) 0.6313(3) 0.0423(14) Uani 1 1 d . . .
H9 H 0.6450 -0.1081 0.5892 0.051 Uiso 1 1 calc R . .
C10 C 0.8249(8) -0.1128(5) 0.6526(3) 0.0491(16) Uani 1 1 d . . .
H10 H 0.8953 -0.1146 0.6256 0.059 Uiso 1 1 calc R . .
C11 C 0.8635(7) -0.1137(5) 0.7150(3) 0.0496(16) Uani 1 1 d . . .
H11 H 0.9623 -0.1145 0.7308 0.059 Uiso 1 1 calc R . .
C12 C 0.7594(7) -0.1135(4) 0.7549(3) 0.0412(14) Uani 1 1 d . . .
H12 H 0.7876 -0.1156 0.7971 0.049 Uiso 1 1 calc R . .
C13 C -0.1169(6) 0.1209(4) 0.8846(2) 0.0326(12) Uani 1 1 d . . .
C14 C -0.1670(6) 0.1302(4) 0.8157(2) 0.0250(11) Uani 1 1 d . . .
C15 C -0.3147(6) 0.1354(4) 0.7931(2) 0.0266(11) Uani 1 1 d . . .
C16 C -0.3598(6) 0.1439(4) 0.7300(2) 0.0259(11) Uani 1 1 d . . .
C17 C -0.2551(6) 0.1467(3) 0.6890(2) 0.0255(11) Uani 1 1 d . . .
C18 C -0.3027(6) 0.1656(4) 0.6206(2) 0.0316(12) Uani 1 1 d . . .
C19 C -0.1083(6) 0.1389(4) 0.7115(2) 0.0262(11) Uani 1 1 d . . .
C20 C -0.0646(6) 0.1323(4) 0.7740(2) 0.0308(12) Uani 1 1 d . . .
C21 C 0.2136(6) 0.4341(5) 0.9422(2) 0.0405(14) Uani 1 1 d . . .
C22 C 0.3601(6) 0.4682(4) 0.9740(2) 0.0341(13) Uani 1 1 d . . .
C23 C 0.3879(6) 0.5651(4) 0.9857(2) 0.0355(13) Uani 1 1 d . . .
C24 C 0.5269(6) 0.5956(4) 1.0111(2) 0.0338(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
Cd1 O2 2.283(3) 3_557 ?
Cd1 O2 2.283(3) . ?
Cd1 O7 2.325(4) 3_557 ?
Cd1 O7 2.325(4) . ?
Cd1 N1 2.353(4) . ?
Cd1 N1 2.353(4) 3_557 ?
Br1 C15 1.884(5) . ?
Br2 C16 1.874(5) . ?
Br3 C19 1.888(5) . ?
Br4 C20 1.894(5) . ?
Br5 C23 1.897(6) . ?
Br6 C24 1.888(6) . ?
O1 C13 1.226(7) . ?
O2 C13 1.256(7) . ?
O3 C18 1.269(7) . ?
O4 C18 1.218(7) . ?
O5 C21 1.274(7) . ?
O5 H5A 0.8200 . ?
O6 C21 1.237(6) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
N1 C3 1.324(7) . ?
N1 C4 1.340(7) . ?
N2 C9 1.313(7) . ?
N2 C8 1.347(7) . ?
N2 H2A 0.8600 . ?
C1 C2 1.385(8) . ?
C1 C5 1.378(8) . ?
C1 C6 1.471(8) . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.385(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.319(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.463(8) . ?
C7 H7 0.9300 . ?
C8 C12 1.373(8) . ?
C9 C10 1.390(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.528(7) . ?
C14 C15 1.387(7) . ?
C14 C20 1.392(7) . ?
C15 C16 1.399(7) . ?
C16 C17 1.398(7) . ?
C17 C19 1.382(7) . ?
C17 C18 1.530(7) . ?
C19 C20 1.381(7) . ?
C21 C22 1.512(8) . ?
C22 C24 1.374(8) 3_667 ?
C22 C23 1.391(8) . ?
C23 C24 1.394(8) . ?
C24 C22 1.374(8) 3_667 ?

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
O2 Cd1 O2 180.000(1) 3_557 . ?
O2 Cd1 O7 91.53(14) 3_557 3_557 ?
O2 Cd1 O7 88.47(14) . 3_557 ?
O2 Cd1 O7 88.47(14) 3_557 . ?
O2 Cd1 O7 91.53(14) . . ?
O7 Cd1 O7 180.00(19) 3_557 . ?
O2 Cd1 N1 94.55(15) 3_557 . ?
O2 Cd1 N1 85.45(15) . . ?
O7 Cd1 N1 92.19(15) 3_557 . ?
O7 Cd1 N1 87.81(15) . . ?
O2 Cd1 N1 85.45(15) 3_557 3_557 ?
O2 Cd1 N1 94.55(15) . 3_557 ?
O7 Cd1 N1 87.81(15) 3_557 3_557 ?
O7 Cd1 N1 92.19(15) . 3_557 ?
N1 Cd1 N1 180.00(17) . 3_557 ?
C13 O2 Cd1 120.6(3) . . ?
C21 O5 H5A 109.5 . . ?
Cd1 O7 H7A 109.4 . . ?
Cd1 O7 H7B 108.2 . . ?
H7A O7 H7B 117.1 . . ?
C3 N1 C4 116.8(5) . . ?
C3 N1 Cd1 119.3(4) . . ?
C4 N1 Cd1 122.1(4) . . ?
C9 N2 C8 123.9(5) . . ?
C9 N2 H2A 118.0 . . ?
C8 N2 H2A 118.0 . . ?
C2 C1 C5 116.5(5) . . ?
C2 C1 C6 119.7(5) . . ?
C5 C1 C6 123.8(5) . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
N1 C3 C2 123.7(5) . . ?
N1 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
N1 C4 C5 122.6(6) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C1 C5 C4 120.2(5) . . ?
C1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C1 125.4(6) . . ?
C7 C6 H6 117.3 . . ?
C1 C6 H6 117.3 . . ?
C6 C7 C8 123.3(6) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
N2 C8 C12 117.8(5) . . ?
N2 C8 C7 116.7(5) . . ?
C12 C8 C7 125.4(5) . . ?
N2 C9 C10 120.2(6) . . ?
N2 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 117.1(6) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C8 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
O1 C13 O2 128.2(5) . . ?
O1 C13 C14 116.7(5) . . ?
O2 C13 C14 115.1(5) . . ?
C15 C14 C20 118.4(4) . . ?
C15 C14 C13 121.1(4) . . ?
C20 C14 C13 120.5(5) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 Br1 118.5(4) . . ?
C16 C15 Br1 120.6(4) . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 Br2 121.0(4) . . ?
C17 C16 Br2 119.2(4) . . ?
C19 C17 C16 119.2(4) . . ?
C19 C17 C18 120.6(4) . . ?
C16 C17 C18 120.0(5) . . ?
O4 C18 O3 128.7(5) . . ?
O4 C18 C17 116.7(5) . . ?
O3 C18 C17 114.6(5) . . ?
C20 C19 C17 120.6(4) . . ?
C20 C19 Br3 121.0(4) . . ?
C17 C19 Br3 118.4(4) . . ?
C19 C20 C14 121.2(5) . . ?
C19 C20 Br4 120.4(4) . . ?
C14 C20 Br4 118.5(4) . . ?
O6 C21 O5 123.9(5) . . ?
O6 C21 C22 117.8(5) . . ?
O5 C21 C22 118.2(5) . . ?
C24 C22 C23 117.9(5) 3_667 . ?
C24 C22 C21 120.5(5) 3_667 . ?
C23 C22 C21 121.5(5) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 Br5 121.1(5) . . ?
C22 C23 Br5 118.5(4) . . ?
C22 C24 C23 121.6(5) 3_667 . ?
C22 C24 Br6 117.3(4) 3_667 . ?
C23 C24 Br6 121.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Cd1 O2 C13 164.9(4) 3_557 . . . ?
O7 Cd1 O2 C13 -15.1(4) . . . . ?
N1 Cd1 O2 C13 -102.7(4) . . . . ?
N1 Cd1 O2 C13 77.3(4) 3_557 . . . ?
O2 Cd1 N1 C3 -36.7(5) 3_557 . . . ?
O2 Cd1 N1 C3 143.3(5) . . . . ?
O7 Cd1 N1 C3 -128.4(4) 3_557 . . . ?
O7 Cd1 N1 C3 51.6(4) . . . . ?
O2 Cd1 N1 C4 159.2(5) 3_557 . . . ?
O2 Cd1 N1 C4 -20.8(5) . . . . ?
O7 Cd1 N1 C4 67.5(5) 3_557 . . . ?
O7 Cd1 N1 C4 -112.5(5) . . . . ?
C5 C1 C2 C3 -4.6(9) . . . . ?
C6 C1 C2 C3 174.4(6) . . . . ?
C4 N1 C3 C2 4.6(10) . . . . ?
Cd1 N1 C3 C2 -160.3(5) . . . . ?
C1 C2 C3 N1 -0.2(11) . . . . ?
C3 N1 C4 C5 -4.1(9) . . . . ?
Cd1 N1 C4 C5 160.3(5) . . . . ?
C2 C1 C5 C4 5.0(10) . . . . ?
C6 C1 C5 C4 -174.0(6) . . . . ?
N1 C4 C5 C1 -0.7(11) . . . . ?
C2 C1 C6 C7 -162.0(6) . . . . ?
C5 C1 C6 C7 16.9(10) . . . . ?
C1 C6 C7 C8 176.4(6) . . . . ?
C9 N2 C8 C12 0.9(9) . . . . ?
C9 N2 C8 C7 -179.6(5) . . . . ?
C6 C7 C8 N2 178.5(6) . . . . ?
C6 C7 C8 C12 -2.0(10) . . . . ?
C8 N2 C9 C10 -0.8(9) . . . . ?
N2 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
C10 C11 C12 C8 -1.5(10) . . . . ?
N2 C8 C12 C11 0.3(9) . . . . ?
C7 C8 C12 C11 -179.2(6) . . . . ?
Cd1 O2 C13 O1 -16.0(8) . . . . ?
Cd1 O2 C13 C14 164.0(3) . . . . ?
O1 C13 C14 C15 -99.2(6) . . . . ?
O2 C13 C14 C15 80.8(6) . . . . ?
O1 C13 C14 C20 81.7(7) . . . . ?
O2 C13 C14 C20 -98.3(6) . . . . ?
C20 C14 C15 C16 -0.9(8) . . . . ?
C13 C14 C15 C16 179.9(5) . . . . ?
C20 C14 C15 Br1 -177.0(4) . . . . ?
C13 C14 C15 Br1 3.9(7) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
Br1 C15 C16 C17 176.4(4) . . . . ?
C14 C15 C16 Br2 -179.9(4) . . . . ?
Br1 C15 C16 Br2 -3.9(6) . . . . ?
C15 C16 C17 C19 1.3(7) . . . . ?
Br2 C16 C17 C19 -178.4(4) . . . . ?
C15 C16 C17 C18 -174.2(5) . . . . ?
Br2 C16 C17 C18 6.2(7) . . . . ?
C19 C17 C18 O4 -92.0(6) . . . . ?
C16 C17 C18 O4 83.3(7) . . . . ?
C19 C17 C18 O3 88.2(6) . . . . ?
C16 C17 C18 O3 -96.5(6) . . . . ?
C16 C17 C19 C20 -2.6(8) . . . . ?
C18 C17 C19 C20 172.8(5) . . . . ?
C16 C17 C19 Br3 176.5(4) . . . . ?
C18 C17 C19 Br3 -8.1(7) . . . . ?
C17 C19 C20 C14 2.2(8) . . . . ?
Br3 C19 C20 C14 -176.9(4) . . . . ?
C17 C19 C20 Br4 -176.3(4) . . . . ?
Br3 C19 C20 Br4 4.7(6) . . . . ?
C15 C14 C20 C19 -0.4(8) . . . . ?
C13 C14 C20 C19 178.8(5) . . . . ?
C15 C14 C20 Br4 178.1(4) . . . . ?
C13 C14 C20 Br4 -2.7(7) . . . . ?
O6 C21 C22 C24 -89.5(7) . . . 3_667 ?
O5 C21 C22 C24 88.8(7) . . . 3_667 ?
O6 C21 C22 C23 86.7(8) . . . . ?
O5 C21 C22 C23 -95.0(7) . . . . ?
C24 C22 C23 C24 0.8(8) 3_667 . . . ?
C21 C22 C23 C24 -175.4(5) . . . . ?
C24 C22 C23 Br5 -179.5(4) 3_667 . . . ?
C21 C22 C23 Br5 4.2(7) . . . . ?
C22 C23 C24 C22 -0.9(9) . . . 3_667 ?
Br5 C23 C24 C22 179.5(4) . . . 3_667 ?
C22 C23 C24 Br6 177.6(4) . . . . ?
Br5 C23 C24 Br6 -2.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.109

#===END


