data_global
_journal_name_full               CrystEngComm
_journal_coden_Cambridge         1350
_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_phone       +86-431-85098620
_publ_contact_author_fax         +86-431-85098620
loop_
_publ_author_name
'Jian-Fang Ma'
'Ying-Ying Liu'
'Ji-Cheng Ma'
'Guang-Ju Ping'
'Jin Yang'

data_1
_database_code_depnum_ccdc_archive 'CCDC 642525'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C30 H28 N4 O5 Zn'
_chemical_formula_weight         589.93

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.049(5)
_cell_length_b                   12.328(7)
_cell_length_c                   12.493(7)
_cell_angle_alpha                61.25(2)
_cell_angle_beta                 85.985(19)
_cell_angle_gamma                88.86(2)
_cell_volume                     1353.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4278
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13312
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6091
_reflns_number_gt                4278
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_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)+(0.0708P)²+0.8214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6091
_refine_ls_number_parameters     367
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.68216(4) 0.29246(3) 0.00419(4) 0.03591(15) Uani 1 1 d . . .
C1 C 0.9529(3) 0.2957(3) 0.0974(3) 0.0347(7) Uani 1 1 d . . .
C2 C 1.0819(4) 0.4117(3) -0.0670(3) 0.0398(8) Uani 1 1 d . . .
H2 H 1.1545 0.4564 -0.1193 0.048 Uiso 1 1 calc R . .
C3 C 0.9619(4) 0.3951(3) -0.0998(4) 0.0383(8) Uani 1 1 d . . .
H3 H 0.9376 0.4273 -0.1798 0.046 Uiso 1 1 calc R . .
C4 C 0.9084(4) 0.2148(3) 0.2262(4) 0.0398(8) Uani 1 1 d . . .
C5 C 0.9100(5) 0.2528(4) 0.3140(4) 0.0573(11) Uani 1 1 d . . .
H5 H 0.9378 0.3328 0.2917 0.069 Uiso 1 1 calc R . .
C6 C 0.8705(6) 0.1724(6) 0.4342(5) 0.0801(16) Uani 1 1 d . . .
H6 H 0.8707 0.1980 0.4931 0.096 Uiso 1 1 calc R . .
C7 C 0.8308(6) 0.0536(6) 0.4664(5) 0.0855(19) Uani 1 1 d . . .
H7 H 0.8054 -0.0011 0.5478 0.103 Uiso 1 1 calc R . .
C8 C 0.8279(5) 0.0150(5) 0.3818(5) 0.0731(15) Uani 1 1 d . . .
H8 H 0.7993 -0.0649 0.4047 0.088 Uiso 1 1 calc R . .
C9 C 0.8677(4) 0.0951(4) 0.2615(4) 0.0528(10) Uani 1 1 d . . .
H9 H 0.8673 0.0683 0.2035 0.063 Uiso 1 1 calc R . .
C10 C 1.2476(4) -0.0853(3) 0.0569(4) 0.0401(8) Uani 1 1 d . . .
C11 C 1.3789(4) -0.0178(3) -0.1076(4) 0.0447(9) Uani 1 1 d . . .
H11 H 1.4359 -0.0162 -0.1703 0.054 Uiso 1 1 calc R . .
C12 C 1.3427(4) 0.0824(3) -0.0957(4) 0.0513(10) Uani 1 1 d . . .
H12 H 1.3695 0.1641 -0.1476 0.062 Uiso 1 1 calc R . .
C13 C 1.1666(4) -0.1662(3) 0.1697(4) 0.0436(9) Uani 1 1 d . . .
C14 C 1.0310(5) -0.1527(4) 0.1802(4) 0.0544(11) Uani 1 1 d . . .
H14 H 0.9896 -0.0897 0.1151 0.065 Uiso 1 1 calc R . .
C15 C 0.9556(6) -0.2297(5) 0.2843(5) 0.0716(14) Uani 1 1 d . . .
H15 H 0.8641 -0.2189 0.2904 0.086 Uiso 1 1 calc R . .
C16 C 1.0169(7) -0.3229(5) 0.3795(5) 0.0798(17) Uani 1 1 d . . .
H16 H 0.9660 -0.3763 0.4501 0.096 Uiso 1 1 calc R . .
C17 C 1.1506(7) -0.3386(5) 0.3725(5) 0.0799(16) Uani 1 1 d . . .
H17 H 1.1909 -0.4018 0.4383 0.096 Uiso 1 1 calc R . .
C18 C 1.2271(5) -0.2600(4) 0.2670(4) 0.0601(12) Uani 1 1 d . . .
H18 H 1.3188 -0.2704 0.2618 0.072 Uiso 1 1 calc R . .
C19 C 1.1899(4) 0.3369(3) 0.1315(4) 0.0426(9) Uani 1 1 d . . .
H19A H 1.1636 0.3645 0.1906 0.051 Uiso 1 1 calc R . .
H19B H 1.2622 0.3907 0.0777 0.051 Uiso 1 1 calc R . .
C20 C 1.2400(4) 0.2066(4) 0.1984(4) 0.0443(9) Uani 1 1 d . . .
H20A H 1.1664 0.1534 0.2502 0.053 Uiso 1 1 calc R . .
H20B H 1.3070 0.2044 0.2516 0.053 Uiso 1 1 calc R . .
C21 C 1.2998(4) 0.1522(4) 0.1196(5) 0.0583(12) Uani 1 1 d . . .
H21A H 1.3617 0.2124 0.0569 0.070 Uiso 1 1 calc R . .
H21B H 1.3504 0.0798 0.1704 0.070 Uiso 1 1 calc R . .
C22 C 1.1996(4) 0.1161(4) 0.0587(5) 0.0517(11) Uani 1 1 d . . .
H22A H 1.1266 0.0705 0.1179 0.062 Uiso 1 1 calc R . .
H22B H 1.1635 0.1901 -0.0064 0.062 Uiso 1 1 calc R . .
C23 C 0.5275(4) 0.5769(3) -0.3157(3) 0.0375(8) Uani 1 1 d . . .
C24 C 0.4792(3) 0.6758(3) -0.2997(3) 0.0345(7) Uani 1 1 d . . .
C25 C 0.4789(4) 0.7923(3) -0.4011(4) 0.0479(9) Uani 1 1 d . . .
H25 H 0.4490 0.8590 -0.3911 0.057 Uiso 1 1 calc R . .
C26 C 0.5220(5) 0.8120(4) -0.5164(4) 0.0608(12) Uani 1 1 d . . .
H26 H 0.5208 0.8910 -0.5833 0.073 Uiso 1 1 calc R . .
C27 C 0.5667(5) 0.7135(5) -0.5315(4) 0.0668(13) Uani 1 1 d . . .
H27 H 0.5943 0.7256 -0.6091 0.080 Uiso 1 1 calc R . .
C28 C 0.5707(5) 0.5973(4) -0.4320(4) 0.0565(11) Uani 1 1 d . . .
H28 H 0.6028 0.5317 -0.4428 0.068 Uiso 1 1 calc R . .
C29 C 0.5401(4) 0.4475(3) -0.2104(3) 0.0403(8) Uani 1 1 d . . .
C30 C 0.4176(3) 0.6550(3) -0.1788(3) 0.0353(7) Uani 1 1 d . . .
N1 N 0.8813(3) 0.3232(2) 0.0033(3) 0.0354(6) Uani 1 1 d . . .
N2 N 1.0758(3) 0.3496(2) 0.0584(3) 0.0344(6) Uani 1 1 d . . .
N3 N 1.2590(3) 0.0394(3) 0.0077(3) 0.0454(8) Uani 1 1 d . . .
N4 N 1.3188(3) -0.1222(3) -0.0131(3) 0.0384(7) Uani 1 1 d . . .
O1 O 0.6355(3) 0.4352(2) -0.1445(2) 0.0456(6) Uani 1 1 d . . .
O2 O 0.4661(3) 0.3640(2) -0.2001(3) 0.0596(8) Uani 1 1 d . . .
O3 O 0.4218(3) 0.7466(2) -0.1569(3) 0.0441(6) Uani 1 1 d . . .
O4 O 0.3604(3) 0.5562(2) -0.1095(3) 0.0542(7) Uani 1 1 d . . .
O1W O 0.2429(5) 0.4736(7) -0.3398(5) 0.131(2) Uani 1 1 d D . .
H1A H 0.305(8) 0.428(8) -0.275(6) 0.196 Uiso 1 1 d D . .
H1B H 0.311(8) 0.527(8) -0.399(6) 0.196 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.927(3) . ?
Zn1 O3 1.955(3) 2_665 ?
Zn1 N1 2.042(3) . ?
Zn1 N4 2.048(3) 2_755 ?
C1 N1 1.319(5) . ?
C1 N2 1.357(5) . ?
C1 C4 1.469(5) . ?
C2 C3 1.351(5) . ?
C2 N2 1.372(5) . ?
C2 H2 0.9300 . ?
C3 N1 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.383(5) . ?
C4 C5 1.385(6) . ?
C5 C6 1.376(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.354(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N4 1.329(5) . ?
C10 N3 1.357(4) . ?
C10 C13 1.470(6) . ?
C11 C12 1.353(5) . ?
C11 N4 1.373(5) . ?
C11 H11 0.9300 . ?
C12 N3 1.366(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 C18 1.381(6) . ?
C14 C15 1.368(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N2 1.474(5) . ?
C19 C20 1.506(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.522(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.497(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N3 1.469(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.389(6) . ?
C23 C24 1.400(5) . ?
C23 C29 1.512(5) . ?
C24 C25 1.384(5) . ?
C24 C30 1.495(5) . ?
C25 C26 1.380(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O2 1.232(5) . ?
C29 O1 1.266(5) . ?
C30 O4 1.227(4) . ?
C30 O3 1.286(4) . ?
N4 Zn1 2.048(3) 2_755 ?
O3 Zn1 1.955(3) 2_665 ?
O1W H1A 0.99(4) . ?
O1W H1B 0.96(4) . ?

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 O3 118.82(12) . 2_665 ?
O1 Zn1 N1 101.62(12) . . ?
O3 Zn1 N1 115.26(12) 2_665 . ?
O1 Zn1 N4 118.96(12) . 2_755 ?
O3 Zn1 N4 99.84(12) 2_665 2_755 ?
N1 Zn1 N4 101.74(12) . 2_755 ?
N1 C1 N2 110.4(3) . . ?
N1 C1 C4 125.1(3) . . ?
N2 C1 C4 124.4(3) . . ?
C3 C2 N2 106.5(3) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 109.4(3) . . ?
C2 C3 H3 125.3 . . ?
N1 C3 H3 125.3 . . ?
C9 C4 C5 119.0(4) . . ?
C9 C4 C1 118.6(4) . . ?
C5 C4 C1 122.4(4) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C4 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
N4 C10 N3 109.7(3) . . ?
N4 C10 C13 125.5(3) . . ?
N3 C10 C13 124.8(3) . . ?
C12 C11 N4 109.7(4) . . ?
C12 C11 H11 125.1 . . ?
N4 C11 H11 125.1 . . ?
C11 C12 N3 106.2(3) . . ?
C11 C12 H12 126.9 . . ?
N3 C12 H12 126.9 . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 C10 121.7(4) . . ?
C18 C13 C10 119.6(4) . . ?
C15 C14 C13 121.5(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.8(5) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N2 C19 C20 113.5(3) . . ?
N2 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N2 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 116.5(4) . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 C20 114.5(3) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N3 C22 C21 111.7(3) . . ?
N3 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 119.5(3) . . ?
C28 C23 C29 117.5(3) . . ?
C24 C23 C29 122.9(3) . . ?
C25 C24 C23 118.5(4) . . ?
C25 C24 C30 120.3(3) . . ?
C23 C24 C30 121.0(3) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
O2 C29 O1 126.1(3) . . ?
O2 C29 C23 119.6(3) . . ?
O1 C29 C23 114.1(3) . . ?
O4 C30 O3 123.7(4) . . ?
O4 C30 C24 119.6(3) . . ?
O3 C30 C24 116.7(3) . . ?
C1 N1 C3 106.4(3) . . ?
C1 N1 Zn1 128.3(3) . . ?
C3 N1 Zn1 124.6(2) . . ?
C1 N2 C2 107.2(3) . . ?
C1 N2 C19 128.6(3) . . ?
C2 N2 C19 124.0(3) . . ?
C10 N3 C12 108.0(3) . . ?
C10 N3 C22 127.0(4) . . ?
C12 N3 C22 124.9(3) . . ?
C10 N4 C11 106.3(3) . . ?
C10 N4 Zn1 128.3(3) . 2_755 ?
C11 N4 Zn1 124.6(3) . 2_755 ?
C29 O1 Zn1 128.8(2) . . ?
C30 O3 Zn1 110.2(2) . 2_665 ?
H1A O1W H1B 95(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
N2 C2 C3 N1 -0.3(4) . . . . ?
N1 C1 C4 C9 57.0(5) . . . . ?
N2 C1 C4 C9 -120.7(4) . . . . ?
N1 C1 C4 C5 -125.3(4) . . . . ?
N2 C1 C4 C5 57.0(5) . . . . ?
C9 C4 C5 C6 -0.6(7) . . . . ?
C1 C4 C5 C6 -178.3(4) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C5 C6 C7 C8 -1.0(9) . . . . ?
C6 C7 C8 C9 1.2(9) . . . . ?
C7 C8 C9 C4 -1.1(7) . . . . ?
C5 C4 C9 C8 0.8(6) . . . . ?
C1 C4 C9 C8 178.6(4) . . . . ?
N4 C11 C12 N3 0.0(5) . . . . ?
N4 C10 C13 C14 -118.5(4) . . . . ?
N3 C10 C13 C14 60.4(5) . . . . ?
N4 C10 C13 C18 60.3(5) . . . . ?
N3 C10 C13 C18 -120.9(4) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C10 C13 C14 C15 178.7(4) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C14 C13 C18 C17 0.3(6) . . . . ?
C10 C13 C18 C17 -178.4(4) . . . . ?
C16 C17 C18 C13 0.0(8) . . . . ?
N2 C19 C20 C21 64.9(5) . . . . ?
C19 C20 C21 C22 -74.4(5) . . . . ?
C20 C21 C22 N3 -167.1(4) . . . . ?
C28 C23 C24 C25 -1.4(6) . . . . ?
C29 C23 C24 C25 176.2(3) . . . . ?
C28 C23 C24 C30 173.0(4) . . . . ?
C29 C23 C24 C30 -9.4(5) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C30 C24 C25 C26 -173.0(4) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C25 C26 C27 C28 -1.2(8) . . . . ?
C26 C27 C28 C23 1.3(8) . . . . ?
C24 C23 C28 C27 0.0(7) . . . . ?
C29 C23 C28 C27 -177.7(4) . . . . ?
C28 C23 C29 O2 -71.3(5) . . . . ?
C24 C23 C29 O2 111.1(4) . . . . ?
C28 C23 C29 O1 104.2(4) . . . . ?
C24 C23 C29 O1 -73.4(5) . . . . ?
C25 C24 C30 O4 145.1(4) . . . . ?
C23 C24 C30 O4 -29.2(5) . . . . ?
C25 C24 C30 O3 -31.0(5) . . . . ?
C23 C24 C30 O3 154.7(3) . . . . ?
N2 C1 N1 C3 1.3(4) . . . . ?
C4 C1 N1 C3 -176.8(3) . . . . ?
N2 C1 N1 Zn1 -169.5(2) . . . . ?
C4 C1 N1 Zn1 12.5(5) . . . . ?
C2 C3 N1 C1 -0.6(4) . . . . ?
C2 C3 N1 Zn1 170.6(2) . . . . ?
O1 Zn1 N1 C1 145.3(3) . . . . ?
O3 Zn1 N1 C1 15.4(3) 2_665 . . . ?
N4 Zn1 N1 C1 -91.5(3) 2_755 . . . ?
O1 Zn1 N1 C3 -23.9(3) . . . . ?
O3 Zn1 N1 C3 -153.8(2) 2_665 . . . ?
N4 Zn1 N1 C3 99.3(3) 2_755 . . . ?
N1 C1 N2 C2 -1.4(4) . . . . ?
C4 C1 N2 C2 176.6(3) . . . . ?
N1 C1 N2 C19 -175.6(3) . . . . ?
C4 C1 N2 C19 2.4(5) . . . . ?
C3 C2 N2 C1 1.0(4) . . . . ?
C3 C2 N2 C19 175.5(3) . . . . ?
C20 C19 N2 C1 61.7(5) . . . . ?
C20 C19 N2 C2 -111.5(4) . . . . ?
N4 C10 N3 C12 -1.4(4) . . . . ?
C13 C10 N3 C12 179.6(4) . . . . ?
N4 C10 N3 C22 -177.8(3) . . . . ?
C13 C10 N3 C22 3.2(6) . . . . ?
C11 C12 N3 C10 0.8(5) . . . . ?
C11 C12 N3 C22 177.4(4) . . . . ?
C21 C22 N3 C10 101.7(5) . . . . ?
C21 C22 N3 C12 -74.2(5) . . . . ?
N3 C10 N4 C11 1.4(4) . . . . ?
C13 C10 N4 C11 -179.7(4) . . . . ?
N3 C10 N4 Zn1 -168.9(2) . . . 2_755 ?
C13 C10 N4 Zn1 10.1(6) . . . 2_755 ?
C12 C11 N4 C10 -0.9(5) . . . . ?
C12 C11 N4 Zn1 169.9(3) . . . 2_755 ?
O2 C29 O1 Zn1 -9.6(6) . . . . ?
C23 C29 O1 Zn1 175.3(2) . . . . ?
O3 Zn1 O1 C29 -77.2(3) 2_665 . . . ?
N1 Zn1 O1 C29 155.2(3) . . . . ?
N4 Zn1 O1 C29 44.6(4) 2_755 . . . ?
O4 C30 O3 Zn1 -2.8(4) . . . 2_665 ?
C24 C30 O3 Zn1 173.1(2) . . . 2_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O2 0.99(4) 1.89(5) 2.840(6) 160(8) .?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.585
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.084

data_2
_database_code_depnum_ccdc_archive 'CCDC 642526'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C30 H28 N4 O5 Zn'
_chemical_formula_weight         589.93

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.2794(8)
_cell_length_b                   18.8728(14)
_cell_length_c                   15.7393(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.595(2)
_cell_angle_gamma                90.00
_cell_volume                     3019.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2662
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18701
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         28.52
_reflns_number_total             7332
_reflns_number_gt                3062
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7332
_refine_ls_number_parameters     392
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1974
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73809(6) 0.05707(2) 0.74980(4) 0.0611(2) Uani 1 1 d . . .
C1 C 0.7847(5) 0.2206(2) 0.9345(3) 0.0609(13) Uani 1 1 d . . .
C2 C 0.7196(5) 0.2624(2) 0.9894(3) 0.0675(14) Uani 1 1 d . . .
H2 H 0.6307 0.2550 0.9918 0.081 Uiso 1 1 calc R . .
C3 C 0.7875(6) 0.3141(2) 1.0395(3) 0.0646(14) Uani 1 1 d . . .
C4 C 0.9172(7) 0.3252(3) 1.0352(3) 0.0796(16) Uani 1 1 d . . .
H4 H 0.9624 0.3606 1.0686 0.096 Uiso 1 1 calc R . .
C5 C 0.9834(6) 0.2846(3) 0.9815(4) 0.0853(17) Uani 1 1 d . . .
H5 H 1.0717 0.2930 0.9782 0.102 Uiso 1 1 calc R . .
C6 C 0.9164(6) 0.2320(3) 0.9336(3) 0.0759(15) Uani 1 1 d . . .
H6 H 0.9611 0.2032 0.8997 0.091 Uiso 1 1 calc R . .
C7 C 0.7101(7) 0.1662(3) 0.8766(4) 0.0739(15) Uani 1 1 d . . .
C8 C 0.7200(8) 0.3543(3) 1.1048(4) 0.0831(17) Uani 1 1 d . . .
C9 C 0.5415(5) -0.0544(2) 0.7700(3) 0.0657(13) Uani 1 1 d . . .
C10 C 0.4193(6) -0.0625(3) 0.6441(4) 0.0827(16) Uani 1 1 d . . .
H10 H 0.3582 -0.0777 0.5982 0.099 Uiso 1 1 calc R . .
C11 C 0.5001(5) -0.0050(3) 0.6448(4) 0.0729(14) Uani 1 1 d . . .
H11 H 0.5035 0.0259 0.5992 0.087 Uiso 1 1 calc R . .
C12 C 0.5990(5) -0.0694(3) 0.8586(4) 0.0687(14) Uani 1 1 d . . .
C13 C 0.6130(6) -0.0149(3) 0.9172(4) 0.0870(17) Uani 1 1 d . . .
H13 H 0.5804 0.0299 0.9013 0.104 Uiso 1 1 calc R . .
C14 C 0.6761(8) -0.0269(6) 1.0005(6) 0.129(3) Uani 1 1 d . . .
H14 H 0.6874 0.0102 1.0398 0.155 Uiso 1 1 calc R . .
C15 C 0.7223(9) -0.0940(8) 1.0253(7) 0.156(4) Uani 1 1 d . . .
H15 H 0.7638 -0.1019 1.0811 0.187 Uiso 1 1 calc R . .
C16 C 0.7065(8) -0.1489(5) 0.9668(7) 0.124(3) Uani 1 1 d . . .
H16 H 0.7362 -0.1941 0.9833 0.149 Uiso 1 1 calc R . .
C17 C 0.6474(6) -0.1369(3) 0.8850(5) 0.0928(18) Uani 1 1 d . . .
H17 H 0.6387 -0.1740 0.8457 0.111 Uiso 1 1 calc R . .
C18 C -0.1108(5) -0.0802(2) 0.7529(3) 0.0595(12) Uani 1 1 d . . .
C19 C 0.0095(5) -0.0860(3) 0.8787(4) 0.0827(16) Uani 1 1 d . . .
H19 H 0.0650 -0.1022 0.9269 0.099 Uiso 1 1 calc R A .
C20 C -0.0472(5) -0.0207(3) 0.8681(3) 0.0759(15) Uani 1 1 d . . .
H20 H -0.0361 0.0159 0.9082 0.091 Uiso 1 1 calc R . .
C27 C 0.3724(5) -0.1540(2) 0.7507(4) 0.0847(17) Uani 1 1 d . . .
H27A H 0.4085 -0.1651 0.8097 0.102 Uiso 1 1 calc R . .
H27B H 0.3858 -0.1948 0.7157 0.102 Uiso 1 1 calc R . .
C28 C 0.2290(5) -0.1406(2) 0.7453(4) 0.0779(16) Uani 1 1 d . . .
H28A H 0.1900 -0.1381 0.6853 0.093 Uiso 1 1 calc R . .
H28B H 0.2158 -0.0951 0.7713 0.093 Uiso 1 1 calc R . .
C29 C 0.1594(5) -0.1974(2) 0.7896(4) 0.0789(16) Uani 1 1 d . A .
H29A H 0.1804 -0.2428 0.7660 0.095 Uiso 1 1 calc R . .
H29B H 0.1974 -0.1974 0.8498 0.095 Uiso 1 1 calc R . .
C30 C 0.0174(6) -0.1938(2) 0.7852(4) 0.0892(18) Uani 1 1 d . . .
H30A H -0.0097 -0.2278 0.8253 0.107 Uiso 1 1 calc R A .
H30B H -0.0233 -0.2074 0.7279 0.107 Uiso 1 1 calc R . .
N1 N 0.5747(4) -0.00056(19) 0.7236(3) 0.0636(10) Uani 1 1 d . . .
N2 N 0.4445(4) -0.0930(2) 0.7219(3) 0.0707(11) Uani 1 1 d . . .
N3 N -0.0310(4) -0.1227(2) 0.8050(3) 0.0688(11) Uani 1 1 d . A .
N4 N -0.1229(4) -0.01739(18) 0.7890(3) 0.0598(10) Uani 1 1 d . . .
O1 O 0.7802(4) 0.12480(17) 0.8398(2) 0.0870(12) Uani 1 1 d . . .
O2 O 0.5897(5) 0.1641(2) 0.8693(3) 0.1020(13) Uani 1 1 d . . .
O3 O 0.7921(5) 0.39882(18) 1.1499(2) 0.0965(13) Uani 1 1 d . . .
O4 O 0.6055(5) 0.3398(2) 1.1133(3) 0.1147(16) Uani 1 1 d . . .
C21 C -0.1841(14) -0.1038(6) 0.6713(7) 0.068(3) Uani 0.76(2) 1 d P A 1
C22 C -0.2624(10) -0.1659(6) 0.6659(9) 0.083(3) Uani 0.76(2) 1 d P A 1
H22 H -0.2658 -0.1946 0.7135 0.099 Uiso 0.76(2) 1 calc PR A 1
C23 C -0.3344(10) -0.1819(8) 0.5852(11) 0.115(5) Uani 0.76(2) 1 d P A 1
H23 H -0.3917 -0.2203 0.5780 0.138 Uiso 0.76(2) 1 calc PR A 1
C24 C -0.316(2) -0.1346(11) 0.5103(12) 0.141(12) Uani 0.76(2) 1 d P A 1
H24 H -0.3589 -0.1459 0.4558 0.169 Uiso 0.76(2) 1 calc PR A 1
C25 C -0.2435(18) -0.0804(10) 0.5193(8) 0.149(10) Uani 0.76(2) 1 d P A 1
H25 H -0.2385 -0.0518 0.4718 0.179 Uiso 0.76(2) 1 calc PR A 1
C26 C -0.1704(13) -0.0618(6) 0.5988(6) 0.081(4) Uani 0.76(2) 1 d P A 1
H26 H -0.1143 -0.0229 0.6035 0.097 Uiso 0.76(2) 1 calc PR A 1
C21' C -0.153(4) -0.090(2) 0.655(3) 0.053(10) Uiso 0.24(2) 1 d P A 2
C22' C -0.260(3) -0.1453(18) 0.627(2) 0.070(10) Uiso 0.24(2) 1 d P A 2
H22' H -0.2888 -0.1732 0.6692 0.083 Uiso 0.24(2) 1 calc PR A 2
C23' C -0.319(4) -0.156(2) 0.539(3) 0.056(10) Uiso 0.24(2) 1 d P A 2
H23' H -0.3823 -0.1901 0.5202 0.068 Uiso 0.24(2) 1 calc PR A 2
C24' C -0.254(4) -0.100(2) 0.479(3) 0.106(15) Uiso 0.24(2) 1 d PD A 2
H24' H -0.2899 -0.0987 0.4208 0.128 Uiso 0.24(2) 1 calc PR A 2
C25' C -0.150(5) -0.052(2) 0.505(2) 0.107(3) Uiso 0.24(2) 1 d PD A 2
H25' H -0.1144 -0.0252 0.4643 0.128 Uiso 0.24(2) 1 calc PR A 2
C26' C -0.099(4) -0.044(2) 0.595(2) 0.100(17) Uiso 0.24(2) 1 d PD A 2
H26' H -0.0344 -0.0102 0.6139 0.120 Uiso 0.24(2) 1 calc PR A 2
O1W O 0.4063(6) 0.1865(4) 0.7224(4) 0.166(2) Uani 1 1 d D . .
H1A H 0.473(8) 0.183(6) 0.689(5) 0.249 Uiso 1 1 d D . .
H1B H 0.448(9) 0.194(6) 0.775(3) 0.249 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.909(3) . ?
Zn1 O3 1.933(3) 4_565 ?
Zn1 N1 1.992(4) . ?
Zn1 N4 2.033(4) 1_655 ?
C1 C6 1.373(7) . ?
C1 C2 1.410(6) . ?
C1 C7 1.506(7) . ?
C2 C3 1.378(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(7) . ?
C3 C8 1.525(7) . ?
C4 C5 1.392(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.227(6) . ?
C7 O1 1.261(6) . ?
C8 O4 1.235(7) . ?
C8 O3 1.265(7) . ?
C9 N1 1.325(6) . ?
C9 N2 1.368(6) . ?
C9 C12 1.459(7) . ?
C10 N2 1.342(7) . ?
C10 C11 1.365(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.360(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(7) . ?
C12 C17 1.407(7) . ?
C13 C14 1.391(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.329(5) . ?
C18 N3 1.338(6) . ?
C18 C21 1.457(13) . ?
C18 C21' 1.55(4) . ?
C19 C20 1.363(7) . ?
C19 N3 1.363(6) . ?
C19 H19 0.9300 . ?
C20 N4 1.367(6) . ?
C20 H20 0.9300 . ?
C27 N2 1.476(6) . ?
C27 C28 1.486(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.515(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.453(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.481(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N4 Zn1 2.033(4) 1_455 ?
O3 Zn1 1.933(3) 4_566 ?
C21 C22 1.416(16) . ?
C21 C26 1.415(15) . ?
C22 C23 1.405(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.51(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.26(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.404(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C21' C26' 1.46(5) . ?
C21' C22' 1.53(6) . ?
C22' C23' 1.44(6) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.64(5) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.42(2) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.441(19) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
O1W H1A 0.93(4) . ?
O1W H1B 0.89(4) . ?

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 O3 104.75(16) . 4_565 ?
O1 Zn1 N1 127.58(16) . . ?
O3 Zn1 N1 113.76(18) 4_565 . ?
O1 Zn1 N4 99.57(16) . 1_655 ?
O3 Zn1 N4 105.68(16) 4_565 1_655 ?
N1 Zn1 N4 102.59(15) . 1_655 ?
C6 C1 C2 118.6(5) . . ?
C6 C1 C7 120.9(5) . . ?
C2 C1 C7 120.5(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C8 120.4(5) . . ?
C2 C3 C8 119.7(6) . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 121.6(5) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
O2 C7 O1 125.1(5) . . ?
O2 C7 C1 119.6(5) . . ?
O1 C7 C1 115.3(5) . . ?
O4 C8 O3 125.1(6) . . ?
O4 C8 C3 120.0(6) . . ?
O3 C8 C3 114.9(6) . . ?
N1 C9 N2 109.2(5) . . ?
N1 C9 C12 125.1(5) . . ?
N2 C9 C12 125.7(5) . . ?
N2 C10 C11 107.4(5) . . ?
N2 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
N1 C11 C10 108.4(5) . . ?
N1 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C13 C12 C17 118.8(6) . . ?
C13 C12 C9 118.9(5) . . ?
C17 C12 C9 122.2(5) . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.8(10) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.9(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 121.3(7) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
N4 C18 N3 111.2(5) . . ?
N4 C18 C21 125.5(6) . . ?
N3 C18 C21 123.1(6) . . ?
N4 C18 C21' 120.4(16) . . ?
N3 C18 C21' 126.2(16) . . ?
C20 C19 N3 106.6(5) . . ?
C20 C19 H19 126.7 . . ?
N3 C19 H19 126.7 . . ?
C19 C20 N4 109.1(5) . . ?
C19 C20 H20 125.4 . . ?
N4 C20 H20 125.4 . . ?
N2 C27 C28 112.9(4) . . ?
N2 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N2 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 112.7(4) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 119.0(5) . . ?
C30 C29 H29A 107.6 . . ?
C28 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
C28 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C29 C30 N3 113.5(4) . . ?
C29 C30 H30A 108.9 . . ?
N3 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
N3 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 N1 C11 107.4(4) . . ?
C9 N1 Zn1 125.7(4) . . ?
C11 N1 Zn1 124.4(3) . . ?
C10 N2 C9 107.6(4) . . ?
C10 N2 C27 125.3(5) . . ?
C9 N2 C27 127.0(5) . . ?
C18 N3 C19 107.3(4) . . ?
C18 N3 C30 127.5(5) . . ?
C19 N3 C30 124.9(5) . . ?
C18 N4 C20 105.8(4) . . ?
C18 N4 Zn1 126.4(3) . 1_455 ?
C20 N4 Zn1 125.9(3) . 1_455 ?
C7 O1 Zn1 132.4(4) . . ?
C8 O3 Zn1 121.8(4) . 4_566 ?
C22 C21 C26 122.6(11) . . ?
C22 C21 C18 121.3(9) . . ?
C26 C21 C18 116.0(10) . . ?
C23 C22 C21 116.8(11) . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
C22 C23 C24 117.7(11) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C25 C24 C23 122.2(16) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 122.1(19) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 118.3(13) . . ?
C25 C26 H26 120.8 . . ?
C21 C26 H26 120.8 . . ?
C26' C21' C22' 123(4) . . ?
C26' C21' C18 119(3) . . ?
C22' C21' C18 117(3) . . ?
C23' C22' C21' 124(3) . . ?
C23' C22' H22' 118.0 . . ?
C21' C22' H22' 118.0 . . ?
C22' C23' C24' 108(3) . . ?
C22' C23' H23' 125.8 . . ?
C24' C23' H23' 125.8 . . ?
C23' C24' C25' 127(4) . . ?
C23' C24' H24' 116.5 . . ?
C25' C24' H24' 116.5 . . ?
C26' C25' C24' 120(4) . . ?
C26' C25' H25' 119.9 . . ?
C24' C25' H25' 119.9 . . ?
C25' C26' C21' 117(4) . . ?
C25' C26' H26' 121.5 . . ?
C21' C26' H26' 121.5 . . ?
H1A O1W H1B 105(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
C6 C1 C2 C3 1.2(7) . . . . ?
C7 C1 C2 C3 -177.2(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C8 -174.3(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C8 C3 C4 C5 174.2(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C1 2.9(8) . . . . ?
C2 C1 C6 C5 -3.0(7) . . . . ?
C7 C1 C6 C5 175.4(5) . . . . ?
C6 C1 C7 O2 -169.4(5) . . . . ?
C2 C1 C7 O2 8.9(8) . . . . ?
C6 C1 C7 O1 11.8(7) . . . . ?
C2 C1 C7 O1 -169.9(4) . . . . ?
C4 C3 C8 O4 -174.0(6) . . . . ?
C2 C3 C8 O4 0.9(8) . . . . ?
C4 C3 C8 O3 2.5(7) . . . . ?
C2 C3 C8 O3 177.4(5) . . . . ?
N2 C10 C11 N1 0.0(6) . . . . ?
N1 C9 C12 C13 46.7(7) . . . . ?
N2 C9 C12 C13 -132.6(5) . . . . ?
N1 C9 C12 C17 -129.6(5) . . . . ?
N2 C9 C12 C17 51.0(7) . . . . ?
C17 C12 C13 C14 1.1(8) . . . . ?
C9 C12 C13 C14 -175.4(5) . . . . ?
C12 C13 C14 C15 -1.5(10) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 0.9(13) . . . . ?
C15 C16 C17 C12 -1.3(11) . . . . ?
C13 C12 C17 C16 0.3(8) . . . . ?
C9 C12 C17 C16 176.7(6) . . . . ?
N3 C19 C20 N4 0.6(6) . . . . ?
N2 C27 C28 C29 -169.6(4) . . . . ?
C27 C28 C29 C30 -176.3(6) . . . . ?
C28 C29 C30 N3 -47.6(8) . . . . ?
N2 C9 N1 C11 -0.9(5) . . . . ?
C12 C9 N1 C11 179.7(5) . . . . ?
N2 C9 N1 Zn1 -163.5(3) . . . . ?
C12 C9 N1 Zn1 17.0(7) . . . . ?
C10 C11 N1 C9 0.5(5) . . . . ?
C10 C11 N1 Zn1 163.5(3) . . . . ?
O1 Zn1 N1 C9 -71.7(4) . . . . ?
O3 Zn1 N1 C9 154.7(4) 4_565 . . . ?
N4 Zn1 N1 C9 41.1(4) 1_655 . . . ?
O1 Zn1 N1 C11 128.6(4) . . . . ?
O3 Zn1 N1 C11 -5.0(4) 4_565 . . . ?
N4 Zn1 N1 C11 -118.7(4) 1_655 . . . ?
C11 C10 N2 C9 -0.5(6) . . . . ?
C11 C10 N2 C27 175.5(4) . . . . ?
N1 C9 N2 C10 0.9(5) . . . . ?
C12 C9 N2 C10 -179.7(5) . . . . ?
N1 C9 N2 C27 -175.1(4) . . . . ?
C12 C9 N2 C27 4.4(8) . . . . ?
C28 C27 N2 C10 -57.5(7) . . . . ?
C28 C27 N2 C9 117.8(6) . . . . ?
N4 C18 N3 C19 0.6(5) . . . . ?
C21 C18 N3 C19 -173.5(8) . . . . ?
C21' C18 N3 C19 163.5(17) . . . . ?
N4 C18 N3 C30 -173.6(4) . . . . ?
C21 C18 N3 C30 12.3(10) . . . . ?
C21' C18 N3 C30 -10.6(18) . . . . ?
C20 C19 N3 C18 -0.7(6) . . . . ?
C20 C19 N3 C30 173.7(4) . . . . ?
C29 C30 N3 C18 117.3(6) . . . . ?
C29 C30 N3 C19 -55.9(7) . . . . ?
N3 C18 N4 C20 -0.2(5) . . . . ?
C21 C18 N4 C20 173.7(8) . . . . ?
C21' C18 N4 C20 -164.3(15) . . . . ?
N3 C18 N4 Zn1 -165.1(3) . . . 1_455 ?
C21 C18 N4 Zn1 8.8(9) . . . 1_455 ?
C21' C18 N4 Zn1 30.8(16) . . . 1_455 ?
C19 C20 N4 C18 -0.2(5) . . . . ?
C19 C20 N4 Zn1 164.7(3) . . . 1_455 ?
O2 C7 O1 Zn1 11.5(9) . . . . ?
C1 C7 O1 Zn1 -169.7(3) . . . . ?
O3 Zn1 O1 C7 105.3(5) 4_565 . . . ?
N1 Zn1 O1 C7 -31.5(5) . . . . ?
N4 Zn1 O1 C7 -145.6(5) 1_655 . . . ?
O4 C8 O3 Zn1 7.8(8) . . . 4_566 ?
C3 C8 O3 Zn1 -168.6(3) . . . 4_566 ?
N4 C18 C21 C22 -122.5(8) . . . . ?
N3 C18 C21 C22 50.8(12) . . . . ?
C21' C18 C21 C22 157(6) . . . . ?
N4 C18 C21 C26 58.6(11) . . . . ?
N3 C18 C21 C26 -128.2(7) . . . . ?
C21' C18 C21 C26 -22(5) . . . . ?
C26 C21 C22 C23 -4.3(13) . . . . ?
C18 C21 C22 C23 176.8(8) . . . . ?
C21 C22 C23 C24 3.9(12) . . . . ?
C22 C23 C24 C25 -3.5(17) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C21 -3.2(17) . . . . ?
C22 C21 C26 C25 3.8(13) . . . . ?
C18 C21 C26 C25 -177.2(8) . . . . ?
N4 C18 C21' C26' 54(4) . . . . ?
N3 C18 C21' C26' -107(3) . . . . ?
C21 C18 C21' C26' 165(9) . . . . ?
N4 C18 C21' C22' -121(3) . . . . ?
N3 C18 C21' C22' 78(3) . . . . ?
C21 C18 C21' C22' -9(3) . . . . ?
C26' C21' C22' C23' 0(6) . . . . ?
C18 C21' C22' C23' 174(3) . . . . ?
C21' C22' C23' C24' -2(5) . . . . ?
C22' C23' C24' C25' 5(6) . . . . ?
C23' C24' C25' C26' -7(7) . . . . ?
C24' C25' C26' C21' 4(6) . . . . ?
C22' C21' C26' C25' -1(6) . . . . ?
C18 C21' C26' C25' -175(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O4 0.93(4) 1.98(4) 2.905(8) 171(10) 4_565
O1W H1B O2 0.89(4) 1.99(7) 2.788(8) 148(10) .

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.063

data_3
_database_code_depnum_ccdc_archive 'CCDC 642527'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 Cd N4 O4'
_chemical_formula_sum            'C30 H26 Cd N4 O4'
_chemical_formula_weight         618.95

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.3356(3)
_cell_length_b                   15.3573(3)
_cell_length_c                   17.2719(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2741.52(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4111
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17182
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         28.28
_reflns_number_total             6600
_reflns_number_gt                4086
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.0507P)²] 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     SHELXL
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         6600
_refine_ls_number_parameters     353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.69187(3) 0.93430(2) 0.20665(2) 0.06195(14) Uani 1 1 d . . .
C1 C 0.4543(5) 0.8659(3) 0.3145(4) 0.0685(15) Uani 1 1 d . . .
C2 C 0.5229(7) 0.7614(4) 0.2408(5) 0.113(3) Uani 1 1 d . . .
H2 H 0.5680 0.7311 0.2028 0.135 Uiso 1 1 calc R . .
C3 C 0.4328(6) 0.7259(4) 0.2904(5) 0.111(3) Uani 1 1 d . . .
H3 H 0.4059 0.6681 0.2919 0.133 Uiso 1 1 calc R . .
C4 C 0.4298(4) 0.9505(3) 0.3517(3) 0.0548(12) Uani 1 1 d D . .
C5 C 0.4864(7) 0.9733(4) 0.4179(4) 0.096(2) Uani 1 1 d . . .
H5 H 0.5465 0.9358 0.4401 0.116 Uiso 1 1 calc R . .
C6 C 0.4594(8) 1.0489(5) 0.4535(4) 0.106(2) Uani 1 1 d . . .
H6 H 0.5044 1.0644 0.4980 0.127 Uiso 1 1 calc R . .
C7 C 0.3663(7) 1.1032(4) 0.4248(5) 0.096(2) Uani 1 1 d . . .
H7 H 0.3436 1.1538 0.4511 0.115 Uiso 1 1 calc R . .
C8 C 0.3079(8) 1.0819(4) 0.3575(5) 0.108(2) Uani 1 1 d . . .
H8 H 0.2453 1.1187 0.3369 0.130 Uiso 1 1 calc R . .
C9 C 0.3397(6) 1.0068(4) 0.3192(4) 0.095(2) Uani 1 1 d D . .
H9 H 0.3014 0.9937 0.2719 0.114 Uiso 1 1 calc R . .
C10 C 0.5109(5) 1.0289(4) 0.0656(4) 0.0719(15) Uani 1 1 d . . .
C11 C 0.7187(5) 1.0447(3) 0.0559(4) 0.0736(15) Uani 1 1 d . . .
H11 H 0.8065 1.0425 0.0673 0.088 Uiso 1 1 calc R . .
C12 C 0.6676(6) 1.0796(3) -0.0088(4) 0.0785(16) Uani 1 1 d . . .
H12 H 0.7123 1.1052 -0.0496 0.094 Uiso 1 1 calc R . .
C13 C 0.3798(5) 1.0032(4) 0.0937(4) 0.0748(17) Uani 1 1 d . . .
C14 C 0.3494(6) 0.9169(5) 0.1107(4) 0.090(2) Uani 1 1 d . . .
H14 H 0.4117 0.8742 0.1029 0.108 Uiso 1 1 calc R . .
C15 C 0.2313(6) 0.8933(6) 0.1385(4) 0.106(3) Uani 1 1 d . . .
H15 H 0.2121 0.8352 0.1480 0.127 Uiso 1 1 calc R . .
C16 C 0.1410(7) 0.9573(7) 0.1520(4) 0.114(3) Uani 1 1 d . . .
H16 H 0.0605 0.9421 0.1720 0.137 Uiso 1 1 calc R . .
C17 C 0.1675(7) 1.0420(7) 0.1368(4) 0.110(3) Uani 1 1 d . . .
H17 H 0.1048 1.0843 0.1459 0.132 Uiso 1 1 calc R . .
C18 C 0.2878(6) 1.0663(6) 0.1076(4) 0.101(2) Uani 1 1 d . . .
H18 H 0.3058 1.1245 0.0975 0.121 Uiso 1 1 calc R . .
C19 C 0.2933(7) 0.7876(4) 0.3978(4) 0.0903(19) Uani 1 1 d . . .
H19A H 0.3005 0.8378 0.4316 0.108 Uiso 1 1 calc R . .
H19B H 0.3075 0.7357 0.4286 0.108 Uiso 1 1 calc R . .
C20 C 0.1625(6) 0.7849(5) 0.3635(5) 0.110(3) Uani 1 1 d . . .
H20A H 0.1456 0.7272 0.3431 0.132 Uiso 1 1 calc R . .
H20B H 0.1569 0.8262 0.3212 0.132 Uiso 1 1 calc R . .
C21 C 0.0620(7) 0.8073(5) 0.4254(5) 0.114(3) Uani 1 1 d . . .
H21A H 0.0849 0.7794 0.4738 0.137 Uiso 1 1 calc R . .
H21B H -0.0223 0.7859 0.4096 0.137 Uiso 1 1 calc R . .
C22 C 0.0561(7) 0.9073(4) 0.4369(4) 0.096(2) Uani 1 1 d . . .
H22A H 0.1411 0.9288 0.4511 0.116 Uiso 1 1 calc R . .
H22B H 0.0310 0.9350 0.3887 0.116 Uiso 1 1 calc R . .
C23 C 0.9570(4) 0.7396(3) 0.1388(3) 0.0473(10) Uani 1 1 d . . .
C24 C 1.0186(4) 0.6819(3) 0.1891(3) 0.0521(11) Uani 1 1 d . . .
H24 H 0.9964 0.6814 0.2413 0.062 Uiso 1 1 calc R . .
C25 C 1.1126(4) 0.6253(3) 0.1619(3) 0.0518(11) Uani 1 1 d . . .
C26 C 1.1467(5) 0.6281(3) 0.0859(3) 0.0585(12) Uani 1 1 d . . .
H26 H 1.2131 0.5923 0.0684 0.070 Uiso 1 1 calc R . .
C27 C 1.0856(5) 0.6824(3) 0.0341(3) 0.0678(14) Uani 1 1 d . . .
H27 H 1.1079 0.6817 -0.0181 0.081 Uiso 1 1 calc R . .
C28 C 0.9899(5) 0.7386(3) 0.0612(3) 0.0598(13) Uani 1 1 d . . .
H28 H 0.9478 0.7757 0.0269 0.072 Uiso 1 1 calc R . .
C29 C 0.8613(5) 0.8036(3) 0.1688(3) 0.0560(12) Uani 1 1 d . . .
C30 C 1.1762(4) 0.5613(3) 0.2163(3) 0.0593(11) Uani 1 1 d . . .
N1 N 0.5355(4) 0.8499(3) 0.2565(3) 0.0748(14) Uani 1 1 d . . .
N2 N 0.3905(5) 0.7929(3) 0.3374(4) 0.0916(17) Uani 1 1 d . . .
N3 N 0.6228(4) 1.0130(3) 0.1023(3) 0.0657(11) Uani 1 1 d . . .
N4 N 0.5373(4) 1.0699(3) -0.0023(3) 0.0790(12) Uani 1 1 d . . .
O1 O 0.8510(4) 0.8158(3) 0.2401(3) 0.0859(13) Uani 1 1 d . . .
O2 O 0.7961(4) 0.8461(2) 0.1215(2) 0.0821(11) Uani 1 1 d . . .
O3 O 1.1413(3) 0.5580(3) 0.2851(2) 0.0793(10) Uani 1 1 d . . .
O4 O 1.2610(4) 0.5128(3) 0.1885(2) 0.0964(14) 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 O4 2.229(4) 4_755 ?
Cd1 N1 2.244(5) . ?
Cd1 O2 2.271(4) . ?
Cd1 N3 2.285(5) . ?
Cd1 O1 2.520(4) . ?
Cd1 O3 2.569(3) 4_755 ?
C1 N1 1.329(7) . ?
C1 N2 1.359(6) . ?
C1 C4 1.472(7) . ?
C2 C3 1.378(9) . ?
C2 N1 1.392(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.331(7) . ?
C4 C9 1.390(6) . ?
C5 C6 1.343(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.350(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N3 1.341(7) . ?
C10 N4 1.359(7) . ?
C10 C13 1.493(8) . ?
C11 C12 1.347(8) . ?
C11 N3 1.364(7) . ?
C11 H11 0.9300 . ?
C12 N4 1.359(7) . ?
C12 H12 0.9300 . ?
C13 C18 1.379(8) . ?
C13 C14 1.393(9) . ?
C14 C15 1.360(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N2 1.450(8) . ?
C19 C20 1.476(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.529(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.550(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N4 1.468(7) 2_575 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.384(7) . ?
C23 C24 1.394(6) . ?
C23 C29 1.487(7) . ?
C24 C25 1.386(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(6) . ?
C25 C30 1.510(6) . ?
C26 C27 1.377(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O2 1.243(6) . ?
C29 O1 1.250(6) . ?
C30 O3 1.242(6) . ?
C30 O4 1.246(6) . ?
C30 Cd1 2.726(4) 4_745 ?
N4 C22 1.468(7) 2_574 ?
O3 Cd1 2.569(3) 4_745 ?
O4 Cd1 2.229(4) 4_745 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N1 99.09(16) 4_755 . ?
O4 Cd1 O2 138.14(16) 4_755 . ?
N1 Cd1 O2 104.22(16) . . ?
O4 Cd1 N3 115.04(17) 4_755 . ?
N1 Cd1 N3 112.53(18) . . ?
O2 Cd1 N3 87.31(14) . . ?
O4 Cd1 O1 93.56(17) 4_755 . ?
N1 Cd1 O1 87.98(15) . . ?
O2 Cd1 O1 53.68(14) . . ?
N3 Cd1 O1 140.06(15) . . ?
O4 Cd1 O3 53.73(13) 4_755 4_755 ?
N1 Cd1 O3 152.77(14) . 4_755 ?
O2 Cd1 O3 99.13(14) . 4_755 ?
N3 Cd1 O3 82.10(14) . 4_755 ?
O1 Cd1 O3 94.80(13) . 4_755 ?
N1 C1 N2 111.9(4) . . ?
N1 C1 C4 126.9(4) . . ?
N2 C1 C4 121.1(5) . . ?
C3 C2 N1 109.2(6) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 106.5(5) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 118.5(5) . . ?
C5 C4 C1 122.1(5) . . ?
C9 C4 C1 119.3(5) . . ?
C4 C5 C6 122.0(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 119.3(6) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N3 C10 N4 108.6(5) . . ?
N3 C10 C13 125.5(6) . . ?
N4 C10 C13 125.9(5) . . ?
C12 C11 N3 110.1(5) . . ?
C12 C11 H11 124.9 . . ?
N3 C11 H11 124.9 . . ?
C11 C12 N4 106.1(5) . . ?
C11 C12 H12 127.0 . . ?
N4 C12 H12 127.0 . . ?
C18 C13 C14 118.4(6) . . ?
C18 C13 C10 119.8(6) . . ?
C14 C13 C10 121.7(5) . . ?
C15 C14 C13 122.0(7) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 118.6(8) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.5(8) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.4(8) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N2 C19 C20 110.4(6) . . ?
N2 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N2 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 109.6(6) . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 109.9(6) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N4 C22 C21 110.7(6) 2_575 . ?
N4 C22 H22A 109.5 2_575 . ?
C21 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 2_575 . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C28 C23 C24 119.0(4) . . ?
C28 C23 C29 120.5(4) . . ?
C24 C23 C29 120.5(4) . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 C30 120.6(4) . . ?
C24 C25 C30 120.2(4) . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C23 C28 C27 120.4(5) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
O2 C29 O1 121.4(5) . . ?
O2 C29 C23 118.7(5) . . ?
O1 C29 C23 119.9(5) . . ?
O2 C29 Cd1 55.0(3) . . ?
O1 C29 Cd1 66.5(3) . . ?
C23 C29 Cd1 172.4(4) . . ?
O3 C30 O4 123.2(5) . . ?
O3 C30 C25 119.7(4) . . ?
O4 C30 C25 117.1(5) . . ?
O3 C30 Cd1 69.5(3) . 4_745 ?
O4 C30 Cd1 53.8(3) . 4_745 ?
C25 C30 Cd1 170.7(4) . 4_745 ?
C1 N1 C2 105.6(5) . . ?
C1 N1 Cd1 129.6(3) . . ?
C2 N1 Cd1 123.8(4) . . ?
C1 N2 C3 106.8(5) . . ?
C1 N2 C19 126.3(5) . . ?
C3 N2 C19 126.9(5) . . ?
C10 N3 C11 106.5(5) . . ?
C10 N3 Cd1 137.6(4) . . ?
C11 N3 Cd1 115.1(3) . . ?
C10 N4 C12 108.7(5) . . ?
C10 N4 C22 126.6(5) . 2_574 ?
C12 N4 C22 124.5(6) . 2_574 ?
C29 O1 Cd1 86.5(3) . . ?
C29 O2 Cd1 98.4(3) . . ?
C30 O3 Cd1 83.6(3) . 4_745 ?
C30 O4 Cd1 99.4(3) . 4_745 ?

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
N1 C2 C3 N2 -0.5(9) . . . . ?
N1 C1 C4 C5 -98.3(7) . . . . ?
N2 C1 C4 C5 82.6(7) . . . . ?
N1 C1 C4 C9 85.0(7) . . . . ?
N2 C1 C4 C9 -94.1(7) . . . . ?
C9 C4 C5 C6 -0.3(10) . . . . ?
C1 C4 C5 C6 -177.0(6) . . . . ?
C4 C5 C6 C7 3.7(12) . . . . ?
C5 C6 C7 C8 -4.1(11) . . . . ?
C6 C7 C8 C9 1.0(12) . . . . ?
C5 C4 C9 C8 -2.8(10) . . . . ?
C1 C4 C9 C8 174.0(6) . . . . ?
C7 C8 C9 C4 2.4(12) . . . . ?
N3 C11 C12 N4 0.4(6) . . . . ?
N3 C10 C13 C18 119.9(7) . . . . ?
N4 C10 C13 C18 -62.1(8) . . . . ?
N3 C10 C13 C14 -56.5(8) . . . . ?
N4 C10 C13 C14 121.5(7) . . . . ?
C18 C13 C14 C15 1.7(9) . . . . ?
C10 C13 C14 C15 178.1(6) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C14 C15 C16 C17 1.3(11) . . . . ?
C15 C16 C17 C18 -0.6(12) . . . . ?
C14 C13 C18 C17 -0.9(9) . . . . ?
C10 C13 C18 C17 -177.4(6) . . . . ?
C16 C17 C18 C13 0.4(11) . . . . ?
N2 C19 C20 C21 -162.7(6) . . . . ?
C19 C20 C21 C22 79.7(8) . . . . ?
C20 C21 C22 N4 -178.4(6) . . . 2_575 ?
C28 C23 C24 C25 0.9(6) . . . . ?
C29 C23 C24 C25 -176.7(4) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C23 C24 C25 C30 -178.3(4) . . . . ?
C24 C25 C26 C27 -3.5(7) . . . . ?
C30 C25 C26 C27 176.5(4) . . . . ?
C25 C26 C27 C28 2.7(8) . . . . ?
C24 C23 C28 C27 -1.7(7) . . . . ?
C29 C23 C28 C27 175.8(4) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C28 C23 C29 O2 11.8(7) . . . . ?
C24 C23 C29 O2 -170.7(4) . . . . ?
C28 C23 C29 O1 -165.9(5) . . . . ?
C24 C23 C29 O1 11.5(7) . . . . ?
O4 Cd1 C29 O2 -148.8(3) 4_755 . . . ?
N1 Cd1 C29 O2 107.1(3) . . . . ?
N3 Cd1 C29 O2 -11.5(4) . . . . ?
O1 Cd1 C29 O2 177.6(6) . . . . ?
O3 Cd1 C29 O2 -96.0(3) 4_755 . . . ?
C30 Cd1 C29 O2 -121.0(3) 4_755 . . . ?
O4 Cd1 C29 O1 33.5(4) 4_755 . . . ?
N1 Cd1 C29 O1 -70.6(3) . . . . ?
O2 Cd1 C29 O1 -177.6(6) . . . . ?
N3 Cd1 C29 O1 170.9(3) . . . . ?
O3 Cd1 C29 O1 86.4(3) 4_755 . . . ?
C30 Cd1 C29 O1 61.3(4) 4_755 . . . ?
C26 C25 C30 O3 -178.0(4) . . . . ?
C24 C25 C30 O3 2.0(7) . . . . ?
C26 C25 C30 O4 0.7(7) . . . . ?
C24 C25 C30 O4 -179.2(4) . . . . ?
N2 C1 N1 C2 0.3(7) . . . . ?
C4 C1 N1 C2 -178.9(6) . . . . ?
N2 C1 N1 Cd1 -168.1(4) . . . . ?
C4 C1 N1 Cd1 12.7(9) . . . . ?
C3 C2 N1 C1 0.1(9) . . . . ?
C3 C2 N1 Cd1 169.4(5) . . . . ?
O4 Cd1 N1 C1 27.6(5) 4_755 . . . ?
O2 Cd1 N1 C1 172.5(5) . . . . ?
N3 Cd1 N1 C1 -94.5(5) . . . . ?
O1 Cd1 N1 C1 120.8(5) . . . . ?
O3 Cd1 N1 C1 24.3(7) 4_755 . . . ?
C30 Cd1 N1 C1 26.7(6) 4_755 . . . ?
C29 Cd1 N1 C1 146.3(5) . . . . ?
O4 Cd1 N1 C2 -139.0(6) 4_755 . . . ?
O2 Cd1 N1 C2 5.9(6) . . . . ?
N3 Cd1 N1 C2 99.0(6) . . . . ?
O1 Cd1 N1 C2 -45.7(6) . . . . ?
O3 Cd1 N1 C2 -142.3(5) 4_755 . . . ?
C30 Cd1 N1 C2 -139.8(5) 4_755 . . . ?
C29 Cd1 N1 C2 -20.3(6) . . . . ?
N1 C1 N2 C3 -0.6(7) . . . . ?
C4 C1 N2 C3 178.6(6) . . . . ?
N1 C1 N2 C19 -178.5(6) . . . . ?
C4 C1 N2 C19 0.7(9) . . . . ?
C2 C3 N2 C1 0.6(8) . . . . ?
C2 C3 N2 C19 178.5(7) . . . . ?
C20 C19 N2 C1 101.1(7) . . . . ?
C20 C19 N2 C3 -76.4(9) . . . . ?
N4 C10 N3 C11 -0.1(6) . . . . ?
C13 C10 N3 C11 178.2(5) . . . . ?
N4 C10 N3 Cd1 -169.3(4) . . . . ?
C13 C10 N3 Cd1 9.0(9) . . . . ?
C12 C11 N3 C10 -0.1(6) . . . . ?
C12 C11 N3 Cd1 171.8(3) . . . . ?
O4 Cd1 N3 C10 -105.3(5) 4_755 . . . ?
N1 Cd1 N3 C10 7.2(6) . . . . ?
O2 Cd1 N3 C10 111.4(5) . . . . ?
O1 Cd1 N3 C10 123.0(5) . . . . ?
O3 Cd1 N3 C10 -148.9(5) 4_755 . . . ?
C30 Cd1 N3 C10 -128.2(5) 4_755 . . . ?
C29 Cd1 N3 C10 116.6(5) . . . . ?
O4 Cd1 N3 C11 86.2(4) 4_755 . . . ?
N1 Cd1 N3 C11 -161.3(3) . . . . ?
O2 Cd1 N3 C11 -57.1(4) . . . . ?
O1 Cd1 N3 C11 -45.5(5) . . . . ?
O3 Cd1 N3 C11 42.6(3) 4_755 . . . ?
C30 Cd1 N3 C11 63.3(4) 4_755 . . . ?
C29 Cd1 N3 C11 -51.9(4) . . . . ?
N3 C10 N4 C12 0.4(7) . . . . ?
C13 C10 N4 C12 -178.0(5) . . . . ?
N3 C10 N4 C22 174.6(5) . . . 2_574 ?
C13 C10 N4 C22 -3.7(9) . . . 2_574 ?
C11 C12 N4 C10 -0.4(6) . . . . ?
C11 C12 N4 C22 -174.8(5) . . . 2_574 ?
O2 C29 O1 Cd1 -2.3(5) . . . . ?
C23 C29 O1 Cd1 175.4(4) . . . . ?
O4 Cd1 O1 C29 -150.4(3) 4_755 . . . ?
N1 Cd1 O1 C29 110.7(3) . . . . ?
O2 Cd1 O1 C29 1.3(3) . . . . ?
N3 Cd1 O1 C29 -13.1(5) . . . . ?
O3 Cd1 O1 C29 -96.5(3) 4_755 . . . ?
C30 Cd1 O1 C29 -123.5(3) 4_755 . . . ?
O1 C29 O2 Cd1 2.6(6) . . . . ?
C23 C29 O2 Cd1 -175.1(4) . . . . ?
O4 Cd1 O2 C29 43.8(4) 4_755 . . . ?
N1 Cd1 O2 C29 -78.0(3) . . . . ?
N3 Cd1 O2 C29 169.5(3) . . . . ?
O1 Cd1 O2 C29 -1.3(3) . . . . ?
O3 Cd1 O2 C29 87.9(3) 4_755 . . . ?
C30 Cd1 O2 C29 70.2(4) 4_755 . . . ?
O4 C30 O3 Cd1 -0.6(5) . . . 4_745 ?
C25 C30 O3 Cd1 178.1(4) . . . 4_745 ?
O3 C30 O4 Cd1 0.8(6) . . . 4_745 ?
C25 C30 O4 Cd1 -178.0(3) . . . 4_745 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.091
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.061

data_4
_database_code_depnum_ccdc_archive 'CCDC 642528'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 N4 O5 Zn'
_chemical_formula_sum            'C30 H26 N4 O5 Zn'
_chemical_formula_weight         587.92

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)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   9.152(3)
_cell_length_b                   15.389(5)
_cell_length_c                   19.910(7)
_cell_angle_alpha                90.000
_cell_angle_beta                 92.134(7)
_cell_angle_gamma                90.000
_cell_volume                     2802.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4935
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      28.2

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17204
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.24
_reflns_number_total             6660
_reflns_number_gt                4935
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.0445P)²+0.5455P] 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         6660
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.95734(3) 0.262231(15) 0.174087(11) 0.03305(9) Uani 1 1 d . . .
C1 C 1.1982(2) 0.41968(13) 0.31086(10) 0.0341(4) Uani 1 1 d . . .
C2 C 1.2759(2) 0.49738(13) 0.31339(10) 0.0373(5) Uani 1 1 d . . .
H2 H 1.2750 0.5338 0.2761 0.045 Uiso 1 1 calc R . .
C3 C 1.3549(2) 0.52046(14) 0.37172(10) 0.0374(5) Uani 1 1 d . . .
C4 C 1.3553(3) 0.46573(15) 0.42714(10) 0.0429(5) Uani 1 1 d . . .
H4 H 1.4077 0.4812 0.4662 0.051 Uiso 1 1 calc R . .
C5 C 1.2782(3) 0.38829(14) 0.42465(10) 0.0412(5) Uani 1 1 d . . .
C6 C 1.1983(2) 0.36608(14) 0.36687(10) 0.0372(5) Uani 1 1 d . . .
H6 H 1.1443 0.3149 0.3656 0.045 Uiso 1 1 calc R . .
C7 C 1.1166(2) 0.39213(14) 0.24695(10) 0.0387(5) Uani 1 1 d . . .
C8 C 1.4444(3) 0.60204(14) 0.37459(11) 0.0416(5) Uani 1 1 d . . .
C9 C 0.6657(3) 0.24465(14) 0.24255(11) 0.0394(5) Uani 1 1 d . . .
C10 C 0.6548(3) 0.19320(19) 0.14140(13) 0.0605(7) Uani 1 1 d . . .
H10 H 0.6816 0.1762 0.0988 0.073 Uiso 1 1 calc R . .
C11 C 0.5198(3) 0.1860(2) 0.16500(12) 0.0614(7) Uani 1 1 d . . .
H11 H 0.4378 0.1632 0.1424 0.074 Uiso 1 1 calc R . .
C12 C 0.7192(3) 0.28003(18) 0.30766(12) 0.0491(6) Uani 1 1 d . . .
C13 C 0.6625(3) 0.3555(2) 0.33363(16) 0.0789(9) Uani 1 1 d . . .
H13 H 0.5893 0.3851 0.3094 0.095 Uiso 1 1 calc R . .
C14 C 0.7127(5) 0.3879(3) 0.3950(2) 0.1127(15) Uani 1 1 d . . .
H14 H 0.6753 0.4397 0.4112 0.135 Uiso 1 1 calc R . .
C15 C 0.8156(5) 0.3446(4) 0.4314(2) 0.1178(18) Uani 1 1 d . . .
H15 H 0.8488 0.3666 0.4726 0.141 Uiso 1 1 calc R . .
C16 C 0.8719(4) 0.2684(3) 0.40828(18) 0.0937(13) Uani 1 1 d . . .
H16 H 0.9417 0.2382 0.4341 0.112 Uiso 1 1 calc R . .
C17 C 0.8236(3) 0.2360(2) 0.34503(14) 0.0671(8) Uani 1 1 d . . .
H17 H 0.8627 0.1847 0.3287 0.080 Uiso 1 1 calc R . .
C18 C 0.3825(2) 0.13084(13) 0.54835(10) 0.0336(4) Uani 1 1 d . . .
C19 C 0.5754(3) 0.14720(18) 0.48765(11) 0.0501(6) Uani 1 1 d . . .
H19 H 0.6408 0.1439 0.4531 0.060 Uiso 1 1 calc R . .
C20 C 0.5967(3) 0.18904(17) 0.54642(11) 0.0484(6) Uani 1 1 d . . .
H20 H 0.6803 0.2201 0.5592 0.058 Uiso 1 1 calc R . .
C21 C 0.2410(3) 0.10170(14) 0.57267(11) 0.0412(5) Uani 1 1 d . . .
C22 C 0.1119(3) 0.1186(2) 0.53754(16) 0.0709(8) Uani 1 1 d . . .
H22 H 0.1136 0.1451 0.4956 0.085 Uiso 1 1 calc R . .
C23 C -0.0202(4) 0.0963(3) 0.5641(2) 0.0986(12) Uani 1 1 d . . .
H23 H -0.1067 0.1079 0.5397 0.118 Uiso 1 1 calc R . .
C24 C -0.0252(4) 0.0583(3) 0.6243(2) 0.0979(14) Uani 1 1 d . . .
H24 H -0.1151 0.0458 0.6424 0.117 Uiso 1 1 calc R . .
C25 C 0.1031(5) 0.0373(2) 0.65984(18) 0.0938(13) Uani 1 1 d . . .
H25 H 0.0992 0.0086 0.7009 0.113 Uiso 1 1 calc R . .
C26 C 0.2386(3) 0.05921(17) 0.63408(13) 0.0611(7) Uani 1 1 d . . .
H26 H 0.3252 0.0456 0.6577 0.073 Uiso 1 1 calc R . .
C27 C 0.3650(3) 0.06384(15) 0.43218(10) 0.0432(5) Uani 1 1 d . . .
H27A H 0.2793 0.0345 0.4484 0.052 Uiso 1 1 calc R . .
H27B H 0.4302 0.0200 0.4152 0.052 Uiso 1 1 calc R . .
C28 C 0.3185(2) 0.12561(16) 0.37491(10) 0.0437(5) Uani 1 1 d . . .
H28A H 0.2359 0.1006 0.3498 0.052 Uiso 1 1 calc R . .
H28B H 0.2869 0.1802 0.3939 0.052 Uiso 1 1 calc R . .
C29 C 0.4400(3) 0.14297(17) 0.32757(12) 0.0515(6) Uani 1 1 d . . .
H29A H 0.4616 0.0895 0.3041 0.062 Uiso 1 1 calc R . .
H29B H 0.5271 0.1593 0.3539 0.062 Uiso 1 1 calc R . .
C30 C 0.4077(3) 0.21314(17) 0.27604(12) 0.0480(6) Uani 1 1 d . . .
H30A H 0.3166 0.2002 0.2516 0.058 Uiso 1 1 calc R . .
H30B H 0.3968 0.2686 0.2985 0.058 Uiso 1 1 calc R . .
N1 N 0.7480(2) 0.22962(12) 0.18973(9) 0.0422(4) Uani 1 1 d . . .
N2 N 0.5269(2) 0.21868(13) 0.22875(9) 0.0453(5) Uani 1 1 d . . .
N3 N 0.43932(19) 0.11032(12) 0.48833(8) 0.0383(4) Uani 1 1 d . . .
N4 N 0.47664(19) 0.17904(11) 0.58463(8) 0.0356(4) Uani 1 1 d . . .
O1 O 1.04847(18) 0.32069(10) 0.25031(7) 0.0468(4) Uani 1 1 d . . .
O2 O 1.1238(3) 0.43718(12) 0.19639(9) 0.0794(7) Uani 1 1 d . . .
O3 O 1.41888(18) 0.65765(10) 0.32793(8) 0.0504(4) Uani 1 1 d . . .
O4 O 1.5382(2) 0.61162(11) 0.42050(8) 0.0589(5) Uani 1 1 d . . .
O5 O 1.2795(2) 0.33118(11) 0.47755(8) 0.0639(5) Uani 1 1 d . . .
H5 H 1.3300 0.3510 0.5088 0.096 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9272(15) . ?
Zn1 O3 1.9694(16) 2_745 ?
Zn1 N4 2.0108(17) 4_665 ?
Zn1 N1 2.016(2) . ?
C1 C6 1.387(3) . ?
C1 C2 1.391(3) . ?
C1 C7 1.512(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(3) . ?
C3 C8 1.499(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 O5 1.372(2) . ?
C5 C6 1.383(3) . ?
C6 H6 0.9300 . ?
C7 O2 1.226(3) . ?
C7 O1 1.267(3) . ?
C8 O4 1.240(3) . ?
C8 O3 1.278(2) . ?
C9 N1 1.336(3) . ?
C9 N2 1.351(3) . ?
C9 C12 1.473(3) . ?
C10 C11 1.343(4) . ?
C10 N1 1.380(3) . ?
C10 H10 0.9300 . ?
C11 N2 1.364(3) . ?
C11 H11 0.9300 . ?
C12 C17 1.369(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.342(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.330(3) . ?
C18 N3 1.358(2) . ?
C18 C21 1.469(3) . ?
C19 C20 1.343(3) . ?
C19 N3 1.369(3) . ?
C19 H19 0.9300 . ?
C20 N4 1.368(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(4) . ?
C21 C26 1.387(3) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.336(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N3 1.472(3) . ?
C27 C28 1.532(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.508(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.511(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N2 1.470(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N4 Zn1 2.0109(17) 4_566 ?
O3 Zn1 1.9694(16) 2_755 ?
O5 H5 0.8200 . ?

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 O3 99.51(7) . 2_745 ?
O1 Zn1 N4 115.97(7) . 4_665 ?
O3 Zn1 N4 106.24(7) 2_745 4_665 ?
O1 Zn1 N1 112.36(7) . . ?
O3 Zn1 N1 110.51(8) 2_745 . ?
N4 Zn1 N1 111.35(7) 4_665 . ?
C6 C1 C2 119.80(18) . . ?
C6 C1 C7 119.70(18) . . ?
C2 C1 C7 120.49(18) . . ?
C3 C2 C1 119.93(19) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.63(19) . . ?
C4 C3 C8 119.52(18) . . ?
C2 C3 C8 120.80(18) . . ?
C5 C4 C3 120.51(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O5 C5 C6 118.02(19) . . ?
O5 C5 C4 122.29(19) . . ?
C6 C5 C4 119.69(19) . . ?
C5 C6 C1 120.42(19) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
O2 C7 O1 125.1(2) . . ?
O2 C7 C1 119.50(19) . . ?
O1 C7 C1 115.31(18) . . ?
O4 C8 O3 124.0(2) . . ?
O4 C8 C3 119.36(19) . . ?
O3 C8 C3 116.64(18) . . ?
N1 C9 N2 110.0(2) . . ?
N1 C9 C12 125.3(2) . . ?
N2 C9 C12 124.6(2) . . ?
C11 C10 N1 110.0(2) . . ?
C11 C10 H10 125.0 . . ?
N1 C10 H10 125.0 . . ?
C10 C11 N2 106.5(2) . . ?
C10 C11 H11 126.8 . . ?
N2 C11 H11 126.8 . . ?
C17 C12 C13 118.5(3) . . ?
C17 C12 C9 119.9(3) . . ?
C13 C12 C9 121.6(3) . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.0(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N4 C18 N3 110.22(18) . . ?
N4 C18 C21 123.54(18) . . ?
N3 C18 C21 126.18(18) . . ?
C20 C19 N3 107.0(2) . . ?
C20 C19 H19 126.5 . . ?
N3 C19 H19 126.5 . . ?
C19 C20 N4 109.7(2) . . ?
C19 C20 H20 125.1 . . ?
N4 C20 H20 125.1 . . ?
C22 C21 C26 119.7(2) . . ?
C22 C21 C18 121.7(2) . . ?
C26 C21 C18 118.5(2) . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 118.7(3) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N3 C27 C28 111.80(18) . . ?
N3 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N3 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 112.6(2) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 114.9(2) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
N2 C30 C29 110.2(2) . . ?
N2 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N2 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C9 N1 C10 105.5(2) . . ?
C9 N1 Zn1 130.16(16) . . ?
C10 N1 Zn1 124.00(16) . . ?
C9 N2 C11 108.0(2) . . ?
C9 N2 C30 127.0(2) . . ?
C11 N2 C30 124.3(2) . . ?
C18 N3 C19 106.91(17) . . ?
C18 N3 C27 126.85(18) . . ?
C19 N3 C27 126.05(18) . . ?
C18 N4 C20 106.16(18) . . ?
C18 N4 Zn1 130.93(14) . 4_566 ?
C20 N4 Zn1 122.75(15) . 4_566 ?
C7 O1 Zn1 124.26(14) . . ?
C8 O3 Zn1 118.19(14) . 2_755 ?
C5 O5 H5 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(3) . . . . ?
C7 C1 C2 C3 -177.7(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C8 177.4(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C8 C3 C4 C5 -177.4(2) . . . . ?
C3 C4 C5 O5 177.9(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
O5 C5 C6 C1 -177.2(2) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C7 C1 C6 C5 176.8(2) . . . . ?
C6 C1 C7 O2 -175.8(2) . . . . ?
C2 C1 C7 O2 2.8(3) . . . . ?
C6 C1 C7 O1 2.1(3) . . . . ?
C2 C1 C7 O1 -179.4(2) . . . . ?
C4 C3 C8 O4 13.7(3) . . . . ?
C2 C3 C8 O4 -163.9(2) . . . . ?
C4 C3 C8 O3 -167.1(2) . . . . ?
C2 C3 C8 O3 15.3(3) . . . . ?
N1 C10 C11 N2 0.4(3) . . . . ?
N1 C9 C12 C17 -60.5(3) . . . . ?
N2 C9 C12 C17 116.1(3) . . . . ?
N1 C9 C12 C13 122.0(3) . . . . ?
N2 C9 C12 C13 -61.4(4) . . . . ?
C17 C12 C13 C14 2.0(5) . . . . ?
C9 C12 C13 C14 179.5(3) . . . . ?
C12 C13 C14 C15 -1.8(6) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C9 C12 C17 C16 -178.2(2) . . . . ?
C15 C16 C17 C12 -1.1(5) . . . . ?
N3 C19 C20 N4 0.3(3) . . . . ?
N4 C18 C21 C22 125.1(3) . . . . ?
N3 C18 C21 C22 -58.0(3) . . . . ?
N4 C18 C21 C26 -52.3(3) . . . . ?
N3 C18 C21 C26 124.6(2) . . . . ?
C26 C21 C22 C23 2.3(4) . . . . ?
C18 C21 C22 C23 -175.0(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -2.7(6) . . . . ?
C23 C24 C25 C26 2.7(6) . . . . ?
C22 C21 C26 C25 -2.3(4) . . . . ?
C18 C21 C26 C25 175.2(2) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
N3 C27 C28 C29 84.3(2) . . . . ?
C27 C28 C29 C30 -171.6(2) . . . . ?
C28 C29 C30 N2 -174.5(2) . . . . ?
N2 C9 N1 C10 0.3(3) . . . . ?
C12 C9 N1 C10 177.3(2) . . . . ?
N2 C9 N1 Zn1 173.93(15) . . . . ?
C12 C9 N1 Zn1 -9.0(3) . . . . ?
C11 C10 N1 C9 -0.4(3) . . . . ?
C11 C10 N1 Zn1 -174.59(19) . . . . ?
O1 Zn1 N1 C9 2.2(2) . . . . ?
O3 Zn1 N1 C9 112.4(2) 2_745 . . . ?
N4 Zn1 N1 C9 -129.76(19) 4_665 . . . ?
O1 Zn1 N1 C10 174.9(2) . . . . ?
O3 Zn1 N1 C10 -75.0(2) 2_745 . . . ?
N4 Zn1 N1 C10 42.8(2) 4_665 . . . ?
N1 C9 N2 C11 0.0(3) . . . . ?
C12 C9 N2 C11 -177.1(2) . . . . ?
N1 C9 N2 C30 171.3(2) . . . . ?
C12 C9 N2 C30 -5.8(4) . . . . ?
C10 C11 N2 C9 -0.2(3) . . . . ?
C10 C11 N2 C30 -171.8(2) . . . . ?
C29 C30 N2 C9 -66.9(3) . . . . ?
C29 C30 N2 C11 103.0(3) . . . . ?
N4 C18 N3 C19 0.3(2) . . . . ?
C21 C18 N3 C19 -176.9(2) . . . . ?
N4 C18 N3 C27 -174.89(19) . . . . ?
C21 C18 N3 C27 7.9(3) . . . . ?
C20 C19 N3 C18 -0.4(3) . . . . ?
C20 C19 N3 C27 174.9(2) . . . . ?
C28 C27 N3 C18 104.2(2) . . . . ?
C28 C27 N3 C19 -70.1(3) . . . . ?
N3 C18 N4 C20 -0.2(2) . . . . ?
C21 C18 N4 C20 177.2(2) . . . . ?
N3 C18 N4 Zn1 175.22(14) . . . 4_566 ?
C21 C18 N4 Zn1 -7.4(3) . . . 4_566 ?
C19 C20 N4 C18 -0.1(3) . . . . ?
C19 C20 N4 Zn1 -175.94(17) . . . 4_566 ?
O2 C7 O1 Zn1 6.3(4) . . . . ?
C1 C7 O1 Zn1 -171.38(14) . . . . ?
O3 Zn1 O1 C7 113.93(19) 2_745 . . . ?
N4 Zn1 O1 C7 0.5(2) 4_665 . . . ?
N1 Zn1 O1 C7 -129.12(18) . . . . ?
O4 C8 O3 Zn1 3.3(3) . . . 2_755 ?
C3 C8 O3 Zn1 -175.88(15) . . . 2_755 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O4 0.82 1.91 2.725(2) 174.2 3_866

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.053

data_5
_database_code_depnum_ccdc_archive 'CCDC 642529'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 Cd N4 O5'
_chemical_formula_sum            'C30 H26 Cd N4 O5'
_chemical_formula_weight         634.95

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.121(6)
_cell_length_b                   15.470(9)
_cell_length_c                   17.597(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2755.2(23)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3889
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17496
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.44
_reflns_number_total             6752
_reflns_number_gt                3632
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.0485P)²] 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     SHELXL
_refine_ls_extinction_coef       0.0071(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_number_reflns         6752
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.69444(5) 0.05247(3) -0.21193(3) 0.04758(17) Uani 1 1 d . . .
C1 C 0.8883(6) -0.1331(4) -0.3441(4) 0.0403(15) Uani 1 1 d . . .
C2 C 0.9782(6) -0.1919(4) -0.3157(4) 0.0439(16) Uani 1 1 d . . .
H2 H 0.9966 -0.1923 -0.2640 0.053 Uiso 1 1 calc R . .
C3 C 1.0419(6) -0.2504(4) -0.3632(4) 0.0425(16) Uani 1 1 d . . .
C4 C 1.0156(7) -0.2485(4) -0.4415(4) 0.0457(17) Uani 1 1 d . . .
H4 H 1.0594 -0.2860 -0.4742 0.055 Uiso 1 1 calc R . .
C5 C 0.9243(7) -0.1906(4) -0.4695(4) 0.0490(17) Uani 1 1 d . . .
C6 C 0.8600(7) -0.1335(4) -0.4224(4) 0.0494(18) Uani 1 1 d . . .
H6 H 0.7980 -0.0953 -0.4422 0.059 Uiso 1 1 calc R . .
C7 C 0.8225(7) -0.0695(4) -0.2937(4) 0.0520(17) Uani 1 1 d . . .
C8 C 1.1313(7) -0.3180(5) -0.3307(5) 0.0473(18) Uani 1 1 d . . .
C9 C 0.5127(7) -0.0387(5) -0.0695(4) 0.0543(18) Uani 1 1 d . . .
C10 C 0.7236(6) -0.0490(5) -0.0590(4) 0.0540(17) Uani 1 1 d . . .
H10 H 0.8133 -0.0459 -0.0700 0.065 Uiso 1 1 calc R . .
C11 C 0.6722(8) -0.0793(4) 0.0059(5) 0.060(2) Uani 1 1 d . . .
H11 H 0.7186 -0.1003 0.0476 0.072 Uiso 1 1 calc R . .
C12 C 0.3797(8) -0.0186(6) -0.1007(4) 0.060(2) Uani 1 1 d . . .
C13 C 0.3417(7) 0.0655(6) -0.1138(4) 0.071(2) Uani 1 1 d . . .
H13 H 0.3994 0.1100 -0.1012 0.085 Uiso 1 1 calc R . .
C14 C 0.2204(9) 0.0856(7) -0.1451(5) 0.085(3) Uani 1 1 d . . .
H14 H 0.1985 0.1427 -0.1559 0.102 Uiso 1 1 calc R . .
C15 C 0.1343(10) 0.0214(9) -0.1598(5) 0.096(4) Uani 1 1 d . . .
H15 H 0.0518 0.0348 -0.1798 0.116 Uiso 1 1 calc R . .
C16 C 0.1650(8) -0.0624(9) -0.1461(5) 0.091(3) Uani 1 1 d . . .
H16 H 0.1040 -0.1057 -0.1567 0.109 Uiso 1 1 calc R . .
C17 C 0.2896(9) -0.0840(6) -0.1156(5) 0.085(3) Uani 1 1 d . . .
H17 H 0.3110 -0.1413 -0.1057 0.102 Uiso 1 1 calc R . .
C18 C 0.0409(7) -0.1320(5) 0.1868(4) 0.0530(19) Uani 1 1 d . . .
C19 C -0.0228(9) -0.2265(5) 0.2664(5) 0.072(3) Uani 1 1 d . . .
H19 H -0.0654 -0.2519 0.3076 0.087 Uiso 1 1 calc R . .
C20 C 0.0630(8) -0.2687(5) 0.2197(5) 0.077(2) Uani 1 1 d . . .
H20 H 0.0885 -0.3264 0.2220 0.093 Uiso 1 1 calc R . .
C21 C 0.0683(6) -0.0498(5) 0.1457(4) 0.0482(15) Uani 1 1 d . . .
C22 C 0.0219(8) -0.0364(6) 0.0742(5) 0.074(2) Uani 1 1 d . . .
H22 H -0.0326 -0.0773 0.0514 0.089 Uiso 1 1 calc R . .
C23 C 0.0556(11) 0.0378(7) 0.0357(5) 0.097(3) Uani 1 1 d . . .
H23 H 0.0217 0.0477 -0.0127 0.116 Uiso 1 1 calc R . .
C24 C 0.1364(10) 0.0956(6) 0.0671(6) 0.081(3) Uani 1 1 d . . .
H24 H 0.1589 0.1450 0.0398 0.097 Uiso 1 1 calc R . .
C25 C 0.1867(12) 0.0843(5) 0.1380(6) 0.096(3) Uani 1 1 d . . .
H25 H 0.2448 0.1242 0.1590 0.115 Uiso 1 1 calc R . .
C26 C 0.1483(9) 0.0112(5) 0.1777(5) 0.079(3) Uani 1 1 d . . .
H26 H 0.1777 0.0035 0.2274 0.094 Uiso 1 1 calc R . .
C27 C 0.2048(9) -0.2162(5) 0.1092(5) 0.076(2) Uani 1 1 d . . .
H27A H 0.1960 -0.2725 0.0856 0.091 Uiso 1 1 calc R . .
H27B H 0.1915 -0.1726 0.0703 0.091 Uiso 1 1 calc R . .
C28 C 0.3378(8) -0.2074(8) 0.1408(6) 0.104(4) Uani 1 1 d . . .
H28A H 0.3611 -0.2606 0.1666 0.125 Uiso 1 1 calc R . .
H28B H 0.3374 -0.1615 0.1783 0.125 Uiso 1 1 calc R . .
C29 C 0.4428(10) -0.1876(7) 0.0814(6) 0.104(4) Uani 1 1 d . . .
H29A H 0.4268 -0.2223 0.0364 0.125 Uiso 1 1 calc R . .
H29B H 0.5291 -0.2029 0.1013 0.125 Uiso 1 1 calc R . .
C30 C 0.4415(8) -0.0920(6) 0.0600(5) 0.073(2) Uani 1 1 d . . .
H30A H 0.3535 -0.0759 0.0434 0.088 Uiso 1 1 calc R . .
H30B H 0.4632 -0.0576 0.1044 0.088 Uiso 1 1 calc R . .
N1 N 0.6237(5) -0.0230(4) -0.1069(3) 0.0502(15) Uani 1 1 d . . .
N2 N 0.5373(6) -0.0732(4) -0.0014(4) 0.0607(17) Uani 1 1 d . . .
N3 N 0.1037(7) -0.2066(4) 0.1681(4) 0.0690(19) Uani 1 1 d . . .
N4 N -0.0383(6) -0.1418(4) 0.2450(3) 0.0542(16) Uani 1 1 d . . .
O1 O 0.7432(5) -0.0160(3) -0.3219(3) 0.0799(18) Uani 1 1 d . . .
O2 O 0.8464(5) -0.0703(3) -0.2251(3) 0.0662(15) Uani 1 1 d . . .
O3 O 1.1424(5) -0.3284(4) -0.2613(3) 0.0692(17) Uani 1 1 d . . .
O4 O 1.1951(5) -0.3666(3) -0.3771(2) 0.0545(11) Uani 1 1 d . . .
O5 O 0.9032(5) -0.1932(3) -0.5467(3) 0.0651(14) Uani 1 1 d . . .
H5 H 0.8259 -0.1812 -0.5558 0.098 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.232(6) 2_554 ?
Cd1 O1 2.261(5) . ?
Cd1 O4 2.295(4) 4_754 ?
Cd1 N1 2.300(6) . ?
Cd1 O2 2.455(5) . ?
Cd1 O3 2.519(5) 4_754 ?
C1 C2 1.379(9) . ?
C1 C6 1.406(9) . ?
C1 C7 1.484(8) . ?
C2 C3 1.391(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(9) . ?
C3 C8 1.497(9) . ?
C4 C5 1.379(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(9) . ?
C5 O5 1.376(7) . ?
C6 H6 0.9300 . ?
C7 O2 1.230(8) . ?
C7 O1 1.254(8) . ?
C8 O3 1.236(8) . ?
C8 O4 1.284(8) . ?
C9 N1 1.324(8) . ?
C9 N2 1.337(8) . ?
C9 C12 1.486(10) . ?
C10 C11 1.339(9) . ?
C10 N1 1.377(8) . ?
C10 H10 0.9300 . ?
C11 N2 1.374(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(11) . ?
C12 C17 1.388(11) . ?
C13 C14 1.382(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.347(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.355(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.409(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.309(8) . ?
C18 N3 1.358(9) . ?
C18 C21 1.489(10) . ?
C19 C20 1.362(11) . ?
C19 N4 1.372(9) . ?
C19 H19 0.9300 . ?
C20 N3 1.385(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(9) . ?
C21 C26 1.365(10) . ?
C22 C23 1.377(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.332(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.462(12) . ?
C27 N3 1.464(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.521(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.526(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N2 1.480(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N4 Cd1 2.232(6) 2 ?
O3 Cd1 2.519(5) 4_744 ?
O4 Cd1 2.295(4) 4_744 ?
O5 H5 0.8200 . ?

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
N4 Cd1 O1 98.9(2) 2_554 . ?
N4 Cd1 O4 103.81(19) 2_554 4_754 ?
O1 Cd1 O4 137.16(19) . 4_754 ?
N4 Cd1 N1 111.5(2) 2_554 . ?
O1 Cd1 N1 121.2(2) . . ?
O4 Cd1 N1 83.10(18) 4_754 . ?
N4 Cd1 O2 152.94(19) 2_554 . ?
O1 Cd1 O2 54.52(18) . . ?
O4 Cd1 O2 100.45(17) 4_754 . ?
N1 Cd1 O2 83.02(18) . . ?
N4 Cd1 O3 87.01(19) 2_554 4_754 ?
O1 Cd1 O3 92.3(2) . 4_754 ?
O4 Cd1 O3 53.79(16) 4_754 4_754 ?
N1 Cd1 O3 136.50(19) . 4_754 ?
O2 Cd1 O3 97.90(17) . 4_754 ?
C2 C1 C6 119.1(6) . . ?
C2 C1 C7 121.1(6) . . ?
C6 C1 C7 119.8(6) . . ?
C1 C2 C3 121.2(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 C8 120.4(6) . . ?
C4 C3 C8 120.3(6) . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 O5 122.8(7) . . ?
C6 C5 C4 121.3(7) . . ?
O5 C5 C4 115.9(6) . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O2 C7 O1 121.4(7) . . ?
O2 C7 C1 119.4(7) . . ?
O1 C7 C1 119.2(6) . . ?
O2 C7 Cd1 65.2(4) . . ?
O1 C7 Cd1 56.3(4) . . ?
C1 C7 Cd1 175.4(5) . . ?
O3 C8 O4 120.4(7) . . ?
O3 C8 C3 121.6(7) . . ?
O4 C8 C3 118.0(7) . . ?
N1 C9 N2 111.2(7) . . ?
N1 C9 C12 123.1(7) . . ?
N2 C9 C12 125.7(7) . . ?
C11 C10 N1 109.8(6) . . ?
C11 C10 H10 125.1 . . ?
N1 C10 H10 125.1 . . ?
C10 C11 N2 106.4(7) . . ?
C10 C11 H11 126.8 . . ?
N2 C11 H11 126.8 . . ?
C13 C12 C17 118.3(8) . . ?
C13 C12 C9 120.8(8) . . ?
C17 C12 C9 120.9(8) . . ?
C12 C13 C14 121.9(9) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 119.0(9) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.6(9) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 120.0(10) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 119.2(9) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N4 C18 N3 112.2(6) . . ?
N4 C18 C21 126.4(7) . . ?
N3 C18 C21 121.3(6) . . ?
C20 C19 N4 111.4(8) . . ?
C20 C19 H19 124.3 . . ?
N4 C19 H19 124.3 . . ?
C19 C20 N3 104.6(7) . . ?
C19 C20 H20 127.7 . . ?
N3 C20 H20 127.7 . . ?
C22 C21 C26 118.8(8) . . ?
C22 C21 C18 121.1(7) . . ?
C26 C21 C18 120.0(7) . . ?
C21 C22 C23 119.9(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.6(9) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 117.6(9) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C21 C26 C25 121.4(8) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 N3 111.4(8) . . ?
C28 C27 H27A 109.3 . . ?
N3 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
N3 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 113.6(8) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 111.0(8) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N2 C30 C29 111.4(7) . . ?
N2 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
N2 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C9 N1 C10 105.3(6) . . ?
C9 N1 Cd1 139.1(5) . . ?
C10 N1 Cd1 114.3(4) . . ?
C9 N2 C11 107.2(6) . . ?
C9 N2 C30 127.7(7) . . ?
C11 N2 C30 124.7(7) . . ?
C18 N3 C20 106.9(6) . . ?
C18 N3 C27 125.8(6) . . ?
C20 N3 C27 127.0(7) . . ?
C18 N4 C19 104.8(7) . . ?
C18 N4 Cd1 128.8(5) . 2 ?
C19 N4 Cd1 125.4(6) . 2 ?
C7 O1 Cd1 96.3(4) . . ?
C7 O2 Cd1 87.8(4) . . ?
C8 O3 Cd1 88.3(4) . 4_744 ?
C8 O4 Cd1 97.5(4) . 4_744 ?
C5 O5 H5 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.7(9) . . . . ?
C7 C1 C2 C3 -178.7(6) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C1 C2 C3 C8 -175.4(6) . . . . ?
C2 C3 C4 C5 -2.1(10) . . . . ?
C8 C3 C4 C5 174.4(6) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
C3 C4 C5 O5 -179.5(6) . . . . ?
O5 C5 C6 C1 -178.7(6) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C2 C1 C6 C5 -1.6(10) . . . . ?
C7 C1 C6 C5 177.8(6) . . . . ?
C2 C1 C7 O2 -1.6(9) . . . . ?
C6 C1 C7 O2 179.0(6) . . . . ?
C2 C1 C7 O1 178.6(6) . . . . ?
C6 C1 C7 O1 -0.8(9) . . . . ?
N4 Cd1 C7 O2 -173.1(4) 2_554 . . . ?
O1 Cd1 C7 O2 -179.2(6) . . . . ?
O4 Cd1 C7 O2 45.8(4) 4_754 . . . ?
N1 Cd1 C7 O2 -43.8(4) . . . . ?
O3 Cd1 C7 O2 96.5(4) 4_754 . . . ?
N4 Cd1 C7 O1 6.1(5) 2_554 . . . ?
O4 Cd1 C7 O1 -135.0(4) 4_754 . . . ?
N1 Cd1 C7 O1 135.4(4) . . . . ?
O2 Cd1 C7 O1 179.2(6) . . . . ?
O3 Cd1 C7 O1 -84.3(4) 4_754 . . . ?
C2 C3 C8 O3 6.2(10) . . . . ?
C4 C3 C8 O3 -170.2(7) . . . . ?
C2 C3 C8 O4 -175.1(6) . . . . ?
C4 C3 C8 O4 8.4(9) . . . . ?
N1 C10 C11 N2 0.6(8) . . . . ?
N1 C9 C12 C13 -65.4(10) . . . . ?
N2 C9 C12 C13 113.8(9) . . . . ?
N1 C9 C12 C17 116.2(9) . . . . ?
N2 C9 C12 C17 -64.6(11) . . . . ?
C17 C12 C13 C14 -3.7(12) . . . . ?
C9 C12 C13 C14 177.8(7) . . . . ?
C12 C13 C14 C15 3.3(12) . . . . ?
C13 C14 C15 C16 -1.4(14) . . . . ?
C14 C15 C16 C17 0.1(15) . . . . ?
C13 C12 C17 C16 2.3(12) . . . . ?
C9 C12 C17 C16 -179.2(7) . . . . ?
C15 C16 C17 C12 -0.6(13) . . . . ?
N4 C19 C20 N3 1.1(10) . . . . ?
N4 C18 C21 C22 -108.9(9) . . . . ?
N3 C18 C21 C22 74.1(10) . . . . ?
N4 C18 C21 C26 75.3(10) . . . . ?
N3 C18 C21 C26 -101.7(9) . . . . ?
C26 C21 C22 C23 -0.1(13) . . . . ?
C18 C21 C22 C23 -175.9(8) . . . . ?
C21 C22 C23 C24 1.8(15) . . . . ?
C22 C23 C24 C25 -0.9(16) . . . . ?
C23 C24 C25 C26 -1.6(16) . . . . ?
C22 C21 C26 C25 -2.5(13) . . . . ?
C18 C21 C26 C25 173.4(8) . . . . ?
C24 C25 C26 C21 3.3(15) . . . . ?
N3 C27 C28 C29 -161.2(8) . . . . ?
C27 C28 C29 C30 79.6(12) . . . . ?
C28 C29 C30 N2 -176.2(8) . . . . ?
N2 C9 N1 C10 -0.3(8) . . . . ?
C12 C9 N1 C10 179.0(7) . . . . ?
N2 C9 N1 Cd1 -166.4(5) . . . . ?
C12 C9 N1 Cd1 12.9(12) . . . . ?
C11 C10 N1 C9 -0.2(8) . . . . ?
C11 C10 N1 Cd1 169.8(5) . . . . ?
N4 Cd1 N1 C9 11.9(8) 2_554 . . . ?
O1 Cd1 N1 C9 -103.7(7) . . . . ?
O4 Cd1 N1 C9 114.1(8) 4_754 . . . ?
O2 Cd1 N1 C9 -144.5(8) . . . . ?
O3 Cd1 N1 C9 121.4(7) 4_754 . . . ?
C7 Cd1 N1 C9 -126.0(7) . . . . ?
N4 Cd1 N1 C10 -153.4(5) 2_554 . . . ?
O1 Cd1 N1 C10 91.0(5) . . . . ?
O4 Cd1 N1 C10 -51.2(5) 4_754 . . . ?
O2 Cd1 N1 C10 50.3(5) . . . . ?
O3 Cd1 N1 C10 -43.9(6) 4_754 . . . ?
C7 Cd1 N1 C10 68.8(5) . . . . ?
N1 C9 N2 C11 0.7(9) . . . . ?
C12 C9 N2 C11 -178.6(7) . . . . ?
N1 C9 N2 C30 173.6(7) . . . . ?
C12 C9 N2 C30 -5.7(13) . . . . ?
C10 C11 N2 C9 -0.8(8) . . . . ?
C10 C11 N2 C30 -173.9(7) . . . . ?
C29 C30 N2 C9 121.8(9) . . . . ?
C29 C30 N2 C11 -66.5(11) . . . . ?
N4 C18 N3 C20 -1.3(9) . . . . ?
C21 C18 N3 C20 176.2(7) . . . . ?
N4 C18 N3 C27 -175.8(7) . . . . ?
C21 C18 N3 C27 1.6(12) . . . . ?
C19 C20 N3 C18 0.1(10) . . . . ?
C19 C20 N3 C27 174.5(8) . . . . ?
C28 C27 N3 C18 93.5(10) . . . . ?
C28 C27 N3 C20 -79.9(11) . . . . ?
N3 C18 N4 C19 1.9(9) . . . . ?
C21 C18 N4 C19 -175.4(7) . . . . ?
N3 C18 N4 Cd1 -167.2(5) . . . 2 ?
C21 C18 N4 Cd1 15.6(11) . . . 2 ?
C20 C19 N4 C18 -1.8(10) . . . . ?
C20 C19 N4 Cd1 167.7(6) . . . 2 ?
O2 C7 O1 Cd1 0.8(7) . . . . ?
C1 C7 O1 Cd1 -179.4(5) . . . . ?
N4 Cd1 O1 C7 -175.0(4) 2_554 . . . ?
O4 Cd1 O1 C7 63.4(5) 4_754 . . . ?
N1 Cd1 O1 C7 -53.1(5) . . . . ?
O2 Cd1 O1 C7 -0.4(4) . . . . ?
O3 Cd1 O1 C7 97.6(4) 4_754 . . . ?
O1 C7 O2 Cd1 -0.8(6) . . . . ?
C1 C7 O2 Cd1 179.5(5) . . . . ?
N4 Cd1 O2 C7 12.3(6) 2_554 . . . ?
O1 Cd1 O2 C7 0.4(4) . . . . ?
O4 Cd1 O2 C7 -141.2(4) 4_754 . . . ?
N1 Cd1 O2 C7 137.2(4) . . . . ?
O3 Cd1 O2 C7 -86.7(4) 4_754 . . . ?
O4 C8 O3 Cd1 1.7(7) . . . 4_744 ?
C3 C8 O3 Cd1 -179.7(6) . . . 4_744 ?
O3 C8 O4 Cd1 -1.9(8) . . . 4_744 ?
C3 C8 O4 Cd1 179.4(5) . . . 4_744 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O4 0.82 1.92 2.664(7) 149.8 3_444

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.092

data_6
_database_code_depnum_ccdc_archive 'CCDC 642530'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C26 H26 N4 O5 Zn'
_chemical_formula_weight         539.88

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   17.042(5)
_cell_length_b                   10.357(4)
_cell_length_c                   14.270(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2518.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4460
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23481
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5732
_reflns_number_gt                4460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_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)+(0.0397P)²+0.1171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_number_reflns         5732
_refine_ls_number_parameters     331
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.086111(13) 0.77905(2) 0.89419(4) 0.03742(8) Uani 1 1 d . . .
C1 C 1.23049(14) 0.6247(3) 0.8524(2) 0.0382(6) Uani 1 1 d . . .
C2 C 1.25540(15) 0.7749(3) 0.9539(3) 0.0499(7) Uani 1 1 d . . .
H2 H 1.2491 0.8457 0.9933 0.060 Uiso 1 1 calc R . .
C3 C 1.32125(16) 0.7037(3) 0.9459(3) 0.0521(8) Uani 1 1 d . . .
H3 H 1.3681 0.7160 0.9782 0.062 Uiso 1 1 calc R . .
C4 C 1.18955(15) 0.5416(3) 0.7850(2) 0.0409(6) Uani 1 1 d . . .
C5 C 1.19104(18) 0.4078(3) 0.7928(2) 0.0523(8) Uani 1 1 d . . .
H5 H 1.2221 0.3689 0.8383 0.063 Uiso 1 1 calc R . .
C6 C 1.1464(3) 0.3320(4) 0.7330(3) 0.0694(12) Uani 1 1 d . . .
H6 H 1.1484 0.2426 0.7382 0.083 Uiso 1 1 calc R . .
C7 C 1.0998(2) 0.3866(4) 0.6670(3) 0.0772(11) Uani 1 1 d . . .
H7 H 1.0700 0.3352 0.6271 0.093 Uiso 1 1 calc R . .
C8 C 1.0971(3) 0.5178(4) 0.6600(3) 0.0768(12) Uani 1 1 d . . .
H8 H 1.0639 0.5555 0.6162 0.092 Uiso 1 1 calc R . .
C9 C 1.1422(2) 0.5952(4) 0.7158(2) 0.0580(10) Uani 1 1 d . . .
H9 H 1.1412 0.6842 0.7075 0.070 Uiso 1 1 calc R . .
C10 C 1.36299(16) 0.5135(3) 0.8486(2) 0.0509(7) Uani 1 1 d . . .
H10A H 1.4123 0.5564 0.8351 0.061 Uiso 1 1 calc R . .
H10B H 1.3443 0.4743 0.7910 0.061 Uiso 1 1 calc R . .
C11 C 1.37657(16) 0.4095(3) 0.9207(2) 0.0515(8) Uani 1 1 d . . .
H11A H 1.3264 0.3752 0.9409 0.062 Uiso 1 1 calc R . .
H11B H 1.4025 0.4466 0.9749 0.062 Uiso 1 1 calc R . .
C12 C 1.42655(16) 0.3003(3) 0.8819(4) 0.0595(10) Uani 1 1 d . . .
H12A H 1.4788 0.3320 0.8677 0.071 Uiso 1 1 calc R . .
H12B H 1.4035 0.2677 0.8245 0.071 Uiso 1 1 calc R . .
C13 C 1.43155(19) 0.1924(3) 0.9541(3) 0.0574(9) Uani 1 1 d . . .
H13A H 1.4663 0.2190 1.0044 0.069 Uiso 1 1 calc R . .
H13B H 1.3799 0.1783 0.9808 0.069 Uiso 1 1 calc R . .
C14 C 1.52311(15) -0.0038(3) 0.9392(2) 0.0429(7) Uani 1 1 d . . .
C15 C 1.41825(17) 0.0037(4) 0.8489(3) 0.0601(9) Uani 1 1 d . . .
H15 H 1.3723 0.0308 0.8196 0.072 Uiso 1 1 calc R . .
C16 C 1.45554(17) -0.1080(3) 0.8348(2) 0.0554(8) Uani 1 1 d . . .
H16 H 1.4402 -0.1717 0.7928 0.066 Uiso 1 1 calc R . .
C17 C 1.58361(15) 0.0318(3) 1.0073(2) 0.0444(7) Uani 1 1 d . . .
C18 C 1.6137(2) -0.0626(4) 1.0668(2) 0.0555(9) Uani 1 1 d . . .
H18 H 1.5928 -0.1455 1.0650 0.067 Uiso 1 1 calc R . .
C19 C 1.6738(2) -0.0355(4) 1.1281(3) 0.0676(10) Uani 1 1 d . . .
H19 H 1.6943 -0.1002 1.1661 0.081 Uiso 1 1 calc R . .
C20 C 1.7036(2) 0.0888(4) 1.1330(3) 0.0785(11) Uani 1 1 d . . .
H20 H 1.7436 0.1083 1.1750 0.094 Uiso 1 1 calc R . .
C21 C 1.6735(2) 0.1841(5) 1.0748(3) 0.0727(12) Uani 1 1 d . . .
H21 H 1.6926 0.2681 1.0787 0.087 Uiso 1 1 calc R . .
C22 C 1.6155(2) 0.1544(4) 1.0116(3) 0.0585(9) Uani 1 1 d . . .
H22 H 1.5974 0.2178 0.9709 0.070 Uiso 1 1 calc R . .
C23 C 1.0717(3) 0.9576(5) 1.0422(3) 0.0578(11) Uani 1 1 d . . .
C24 C 1.0316(2) 1.0229(4) 1.1229(2) 0.0501(9) Uani 1 1 d . . .
H24 H 1.0554 1.0960 1.1479 0.060 Uiso 1 1 calc R . .
C25 C 0.9664(2) 0.9847(4) 1.1605(2) 0.0507(10) Uani 1 1 d . . .
H25 H 0.9427 0.9120 1.1349 0.061 Uiso 1 1 calc R . .
C26 C 0.9260(2) 1.0476(4) 1.2412(3) 0.0434(9) Uani 1 1 d . . .
N1 N 1.19904(10) 0.72629(17) 0.8947(3) 0.0399(4) Uani 1 1 d . . .
N2 N 1.30561(11) 0.60942(19) 0.8808(2) 0.0442(6) Uani 1 1 d . . .
N3 N 1.46035(14) 0.0707(2) 0.91433(18) 0.0509(7) Uani 1 1 d . . .
N4 N 1.52035(10) -0.11416(19) 0.8924(3) 0.0440(5) Uani 1 1 d . . .
O1 O 1.03793(17) 0.8630(3) 1.0040(2) 0.0617(7) Uani 1 1 d . . .
O2 O 1.1346(2) 1.0002(4) 1.0174(3) 0.1097(14) Uani 1 1 d . . .
O3 O 0.96095(14) 1.1377(3) 1.28344(19) 0.0533(7) Uani 1 1 d . . .
O4 O 0.8594(2) 1.0126(4) 1.2601(3) 0.0888(11) Uani 1 1 d . . .
O1W O 0.75967(13) 0.8841(2) 1.3861(3) 0.0855(7) Uani 1 1 d D . .
H1A H 0.784(3) 0.906(5) 1.447(2) 0.128 Uiso 1 1 d D . .
H1B H 0.790(3) 0.930(5) 1.348(3) 0.128 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.971(3) 2_774 ?
Zn1 O1 1.971(3) . ?
Zn1 N1 2.0007(18) . ?
Zn1 N4 2.0428(19) 4_455 ?
C1 N1 1.325(3) . ?
C1 N2 1.352(3) . ?
C1 C4 1.468(4) . ?
C2 C3 1.347(4) . ?
C2 N1 1.375(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.391(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.354(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.364(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.365(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N2 1.468(3) . ?
C10 C11 1.507(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.520(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.522(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.467(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.325(4) . ?
C14 N3 1.365(3) . ?
C14 C17 1.464(4) . ?
C15 C16 1.335(4) . ?
C15 N3 1.367(4) . ?
C15 H15 0.9300 . ?
C16 N4 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C22 1.383(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O2 1.212(5) . ?
C23 O1 1.261(5) . ?
C23 C24 1.500(6) . ?
C24 C25 1.296(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.492(6) . ?
C25 H25 0.9300 . ?
C26 O4 1.221(5) . ?
C26 O3 1.260(5) . ?
N4 Zn1 2.0428(19) 4 ?
O3 Zn1 1.971(3) 2_775 ?
O1W H1A 0.98(3) . ?
O1W H1B 0.89(3) . ?

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 O1 105.97(8) 2_774 . ?
O3 Zn1 N1 120.91(13) 2_774 . ?
O1 Zn1 N1 121.22(14) . . ?
O3 Zn1 N4 97.61(12) 2_774 4_455 ?
O1 Zn1 N4 98.62(13) . 4_455 ?
N1 Zn1 N4 107.43(8) . 4_455 ?
N1 C1 N2 109.9(2) . . ?
N1 C1 C4 124.8(2) . . ?
N2 C1 C4 125.3(2) . . ?
C3 C2 N1 109.3(3) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C5 117.7(3) . . ?
C9 C4 C1 120.5(3) . . ?
C5 C4 C1 121.5(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
N2 C10 C11 111.9(3) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.7(3) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 109.4(4) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 112.8(3) . . ?
N3 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N4 C14 N3 109.2(2) . . ?
N4 C14 C17 125.2(2) . . ?
N3 C14 C17 125.6(3) . . ?
C16 C15 N3 107.0(3) . . ?
C16 C15 H15 126.5 . . ?
N3 C15 H15 126.5 . . ?
C15 C16 N4 109.4(3) . . ?
C15 C16 H16 125.3 . . ?
N4 C16 H16 125.3 . . ?
C22 C17 C18 118.2(3) . . ?
C22 C17 C14 122.5(3) . . ?
C18 C17 C14 119.2(3) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
O2 C23 O1 124.1(4) . . ?
O2 C23 C24 117.5(4) . . ?
O1 C23 C24 118.4(4) . . ?
C25 C24 C23 124.8(3) . . ?
C25 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C24 C25 C26 125.6(3) . . ?
C24 C25 H25 117.2 . . ?
C26 C25 H25 117.2 . . ?
O4 C26 O3 123.6(4) . . ?
O4 C26 C25 118.0(4) . . ?
O3 C26 C25 118.3(4) . . ?
C1 N1 C2 106.7(2) . . ?
C1 N1 Zn1 127.2(2) . . ?
C2 N1 Zn1 125.1(2) . . ?
C1 N2 C3 107.6(2) . . ?
C1 N2 C10 128.1(3) . . ?
C3 N2 C10 124.3(2) . . ?
C14 N3 C15 107.6(2) . . ?
C14 N3 C13 130.3(3) . . ?
C15 N3 C13 121.6(3) . . ?
C14 N4 C16 106.8(2) . . ?
C14 N4 Zn1 134.1(2) . 4 ?
C16 N4 Zn1 119.1(2) . 4 ?
C23 O1 Zn1 119.8(3) . . ?
C26 O3 Zn1 121.0(2) . 2_775 ?
H1A O1W H1B 100(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
N1 C2 C3 N2 0.0(4) . . . . ?
N1 C1 C4 C9 42.8(4) . . . . ?
N2 C1 C4 C9 -137.1(3) . . . . ?
N1 C1 C4 C5 -131.4(3) . . . . ?
N2 C1 C4 C5 48.6(4) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C1 C4 C5 C6 174.4(3) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C6 C7 C8 C9 2.1(7) . . . . ?
C7 C8 C9 C4 -3.2(6) . . . . ?
C5 C4 C9 C8 2.0(5) . . . . ?
C1 C4 C9 C8 -172.4(3) . . . . ?
N2 C10 C11 C12 171.7(3) . . . . ?
C10 C11 C12 C13 -174.4(3) . . . . ?
C11 C12 C13 N3 164.8(3) . . . . ?
N3 C15 C16 N4 1.3(4) . . . . ?
N4 C14 C17 C22 138.8(3) . . . . ?
N3 C14 C17 C22 -41.8(4) . . . . ?
N4 C14 C17 C18 -37.4(4) . . . . ?
N3 C14 C17 C18 142.0(3) . . . . ?
C22 C17 C18 C19 -0.2(5) . . . . ?
C14 C17 C18 C19 176.2(3) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C20 C21 C22 C17 3.0(6) . . . . ?
C18 C17 C22 C21 -2.2(5) . . . . ?
C14 C17 C22 C21 -178.5(3) . . . . ?
O2 C23 C24 C25 -176.3(4) . . . . ?
O1 C23 C24 C25 4.1(6) . . . . ?
C23 C24 C25 C26 179.5(5) . . . . ?
C24 C25 C26 O4 169.4(4) . . . . ?
C24 C25 C26 O3 -7.5(5) . . . . ?
N2 C1 N1 C2 -1.8(4) . . . . ?
C4 C1 N1 C2 178.3(3) . . . . ?
N2 C1 N1 Zn1 -170.3(2) . . . . ?
C4 C1 N1 Zn1 9.7(5) . . . . ?
C3 C2 N1 C1 1.1(4) . . . . ?
C3 C2 N1 Zn1 169.9(2) . . . . ?
O3 Zn1 N1 C1 -76.2(3) 2_774 . . . ?
O1 Zn1 N1 C1 146.3(3) . . . . ?
N4 Zn1 N1 C1 34.3(4) 4_455 . . . ?
O3 Zn1 N1 C2 117.3(3) 2_774 . . . ?
O1 Zn1 N1 C2 -20.3(3) . . . . ?
N4 Zn1 N1 C2 -132.2(3) 4_455 . . . ?
N1 C1 N2 C3 1.8(3) . . . . ?
C4 C1 N2 C3 -178.2(3) . . . . ?
N1 C1 N2 C10 -176.9(3) . . . . ?
C4 C1 N2 C10 3.1(5) . . . . ?
C2 C3 N2 C1 -1.1(4) . . . . ?
C2 C3 N2 C10 177.7(3) . . . . ?
C11 C10 N2 C1 -106.1(4) . . . . ?
C11 C10 N2 C3 75.4(4) . . . . ?
N4 C14 N3 C15 -0.8(3) . . . . ?
C17 C14 N3 C15 179.7(3) . . . . ?
N4 C14 N3 C13 171.4(3) . . . . ?
C17 C14 N3 C13 -8.1(5) . . . . ?
C16 C15 N3 C14 -0.3(4) . . . . ?
C16 C15 N3 C13 -173.3(3) . . . . ?
C12 C13 N3 C14 123.0(3) . . . . ?
C12 C13 N3 C15 -65.7(4) . . . . ?
N3 C14 N4 C16 1.6(3) . . . . ?
C17 C14 N4 C16 -178.9(3) . . . . ?
N3 C14 N4 Zn1 -175.6(2) . . . 4 ?
C17 C14 N4 Zn1 3.9(5) . . . 4 ?
C15 C16 N4 C14 -1.8(4) . . . . ?
C15 C16 N4 Zn1 175.9(2) . . . 4 ?
O2 C23 O1 Zn1 -2.2(7) . . . . ?
C24 C23 O1 Zn1 177.3(3) . . . . ?
O3 Zn1 O1 C23 -93.8(3) 2_774 . . . ?
N1 Zn1 O1 C23 49.2(4) . . . . ?
N4 Zn1 O1 C23 165.7(3) 4_455 . . . ?
O4 C26 O3 Zn1 6.0(6) . . . 2_775 ?
C25 C26 O3 Zn1 -177.3(2) . . . 2_775 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1B O4 0.89(3) 1.92(3) 2.810(5) 174(5) .
O1W H1A O2 0.98(3) 1.98(4) 2.863(5) 149(4) 2_775

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.044

#=============End


#==============================================================================

data_bbip
_database_code_depnum_ccdc_archive 'CCDC 661191'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1,1'-(1,4-butanediyl)bis(imidazole-2-phenyl)dihydrate
;
_chemical_name_common            
1,1'-(1,4-butanediyl)bis(imidazole-2-phenyl)dihydrate
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 N4, 2(H2 O)'
_chemical_formula_sum            'C22 H26 N4 O2'
_chemical_formula_weight         378.47

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n
_symmetry_space_group_name_Hall  '-P 4bc'

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

_cell_length_a                   16.091(6)
_cell_length_b                   16.091(6)
_cell_length_c                   8.041(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2082.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1206
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18819
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.47
_reflns_number_total             2381
_reflns_number_gt                1206
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.0381P)²+0.5716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2381
_refine_ls_number_parameters     133
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13590(14) 0.04510(17) 0.5659(3) 0.0627(7) Uani 1 1 d . . .
C2 C 0.12637(16) 0.15236(18) 0.7321(4) 0.0746(8) Uani 1 1 d . . .
H2 H 0.1177 0.1859 0.8246 0.090 Uiso 1 1 calc R . .
C3 C 0.14989(17) 0.17705(18) 0.5802(4) 0.0795(8) Uani 1 1 d . . .
H3 H 0.1605 0.2319 0.5503 0.095 Uiso 1 1 calc R . .
C4 C 0.13377(16) -0.03946(16) 0.4989(3) 0.0641(7) Uani 1 1 d . . .
C5 C 0.1935(2) -0.0631(2) 0.3847(4) 0.0914(9) Uani 1 1 d . . .
H5 H 0.2360 -0.0265 0.3571 0.110 Uiso 1 1 calc R . .
C6 C 0.1907(3) -0.1401(2) 0.3118(5) 0.1207(13) Uani 1 1 d . . .
H6 H 0.2311 -0.1552 0.2350 0.145 Uiso 1 1 calc R . .
C7 C 0.1288(3) -0.1947(2) 0.3515(5) 0.1191(13) Uani 1 1 d . . .
H7 H 0.1271 -0.2469 0.3018 0.143 Uiso 1 1 calc R . .
C8 C 0.0696(2) -0.1726(2) 0.4636(5) 0.0986(10) Uani 1 1 d . . .
H8 H 0.0277 -0.2099 0.4913 0.118 Uiso 1 1 calc R . .
C9 C 0.07155(16) -0.09570(18) 0.5361(4) 0.0761(8) Uani 1 1 d . . .
H9 H 0.0303 -0.0810 0.6117 0.091 Uiso 1 1 calc R . .
C10 C 0.09818(14) 0.01607(17) 0.8677(3) 0.0685(7) Uani 1 1 d . . .
H10A H 0.1345 0.0311 0.9591 0.082 Uiso 1 1 calc R . .
H10B H 0.1087 -0.0417 0.8401 0.082 Uiso 1 1 calc R . .
C11 C 0.00854(15) 0.02554(17) 0.9226(3) 0.0693(7) Uani 1 1 d . . .
H11A H -0.0030 0.0836 0.9453 0.083 Uiso 1 1 calc R . .
H11B H -0.0281 0.0076 0.8337 0.083 Uiso 1 1 calc R . .
N1 N 0.11771(12) 0.06791(13) 0.7239(3) 0.0641(6) Uani 1 1 d . . .
N2 N 0.15616(13) 0.11071(14) 0.4754(3) 0.0726(6) Uani 1 1 d . . .
O1W O 0.1258(2) 0.16444(15) 0.1493(3) 0.1319(10) Uani 1 1 d D . .
H1A H 0.138(3) 0.143(3) 0.253(3) 0.198 Uiso 1 1 d D . .
H1B H 0.127(3) 0.221(3) 0.158(6) 0.198 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.323(3) . ?
C1 N1 1.355(3) . ?
C1 C4 1.464(3) . ?
C2 C3 1.339(4) . ?
C2 N1 1.368(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.364(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 C9 1.382(3) . ?
C5 C6 1.371(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.359(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N1 1.460(3) . ?
C10 C11 1.516(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.516(4) 5_557 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O1W H1A 0.922(19) . ?
O1W H1B 0.92(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 110.7(2) . . ?
N2 C1 C4 123.0(2) . . ?
N1 C1 C4 126.3(2) . . ?
C3 C2 N1 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 110.6(3) . . ?
C2 C3 H3 124.7 . . ?
N2 C3 H3 124.7 . . ?
C5 C4 C9 117.8(3) . . ?
C5 C4 C1 119.0(2) . . ?
C9 C4 C1 123.1(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N1 C10 C11 112.20(19) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C11 C10 110.9(2) 5_557 . ?
C11 C11 H11A 109.5 5_557 . ?
C10 C11 H11A 109.5 . . ?
C11 C11 H11B 109.5 5_557 . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C1 N1 C2 107.0(2) . . ?
C1 N1 C10 129.4(2) . . ?
C2 N1 C10 123.5(2) . . ?
C1 N2 C3 105.4(2) . . ?
H1A O1W H1B 107(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
N1 C2 C3 N2 0.2(3) . . . . ?
N2 C1 C4 C5 37.7(4) . . . . ?
N1 C1 C4 C5 -142.7(3) . . . . ?
N2 C1 C4 C9 -138.1(3) . . . . ?
N1 C1 C4 C9 41.5(4) . . . . ?
C9 C4 C5 C6 -0.2(5) . . . . ?
C1 C4 C5 C6 -176.1(3) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C4 -0.8(5) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C1 C4 C9 C8 176.5(3) . . . . ?
N1 C10 C11 C11 -177.0(3) . . . 5_557 ?
N2 C1 N1 C2 0.6(3) . . . . ?
C4 C1 N1 C2 -179.1(2) . . . . ?
N2 C1 N1 C10 -175.2(2) . . . . ?
C4 C1 N1 C10 5.2(4) . . . . ?
C3 C2 N1 C1 -0.5(3) . . . . ?
C3 C2 N1 C10 175.6(2) . . . . ?
C11 C10 N1 C1 -111.8(3) . . . . ?
C11 C10 N1 C2 73.0(3) . . . . ?
N1 C1 N2 C3 -0.4(3) . . . . ?
C4 C1 N2 C3 179.2(2) . . . . ?
C2 C3 N2 C1 0.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A N2 0.922(19) 1.88(2) 2.804(3) 174(4) .
O1W H1B N2 0.92(5) 2.26(5) 3.065(3) 146(4) 7_566

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.026

