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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Guang-Xiang Liu'
_publ_contact_author_email       LIUGX@LIVE.COM

_publ_section_title              
;
Construction of hybrid d10 metal-organic frameworks by flexible
aromatic dicarboxylate acids and N-donor ligands: Syntheses, structures and
physical properties
;
loop_
_publ_author_name
'Guang-Xiang Liu'
'Hong Chen'
'Rong-Yi Huang'
'S Nishihara'
'Xiao-Ming Ren'
'Huan-Min Xu'
'Kun Zhu'

# Attachment 'DT0305.cif'

data_K1
_database_code_depnum_ccdc_archive 'CCDC 721104'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 N4 O9 Zn2'
_chemical_formula_sum            'C42 H32 N4 O9 Zn2'
_chemical_formula_weight         867.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.7404(4)
_cell_length_b                   12.4073(6)
_cell_length_c                   16.2808(8)
_cell_angle_alpha                93.9560(10)
_cell_angle_beta                 103.2140(10)
_cell_angle_gamma                97.7710(10)
_cell_volume                     1887.68(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4640
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.82

_exptl_crystal_description       pillar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17918
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6650
_reflns_number_gt                5235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.5054P] 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         6650
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.01115(4) 0.61703(3) 0.16906(2) 0.03158(12) Uani 1 1 d . . .
Zn2 Zn 0.92552(4) 0.61125(3) 0.59544(2) 0.02714(12) Uani 1 1 d . . .
N1 N 0.7516(3) 0.4999(2) 0.56526(16) 0.0292(6) Uani 1 1 d . . .
N2 N 0.5738(3) 0.3841(2) 0.48493(16) 0.0273(6) Uani 1 1 d . . .
N3 N 0.3276(3) -0.1438(2) 0.30610(17) 0.0346(7) Uani 1 1 d . . .
N4 N 0.1692(3) -0.2595(2) 0.21314(17) 0.0314(6) Uani 1 1 d . . .
O1 O 0.9853(3) 0.6506(2) 0.01304(15) 0.0422(6) Uani 1 1 d . . .
O2 O 0.8423(2) 0.6616(2) 0.09857(14) 0.0434(6) Uani 1 1 d . . .
O3 O 0.8430(3) 0.6446(2) -0.24473(15) 0.0452(6) Uani 1 1 d . . .
O4 O 0.9706(3) 0.7390(2) -0.31922(15) 0.0491(7) Uani 1 1 d . . .
O5 O 0.9973(2) 0.57104(19) 0.28225(14) 0.0332(5) Uani 1 1 d . . .
O6 O 0.9014(2) 0.45909(19) 0.36115(14) 0.0341(5) Uani 1 1 d . . .
O7 O 0.9742(2) 0.6769(2) 0.49718(14) 0.0382(6) Uani 1 1 d . . .
O8 O 0.7642(3) 0.7321(3) 0.47747(18) 0.0577(8) Uani 1 1 d . . .
O1W O 1.0818(4) 0.4867(3) 0.1317(2) 0.0606(9) Uani 1 1 d . . .
C1 C 0.8740(4) 0.6761(3) 0.0286(2) 0.0334(8) Uani 1 1 d . . .
C2 C 0.7705(3) 0.7262(3) -0.0358(2) 0.0347(8) Uani 1 1 d . . .
C3 C 0.6286(4) 0.7118(3) -0.0300(2) 0.0455(10) Uani 1 1 d . . .
H3 H 0.6024 0.6758 0.0136 0.055 Uiso 1 1 calc R . .
C4 C 0.5266(4) 0.7512(4) -0.0898(3) 0.0582(12) Uani 1 1 d . . .
H4 H 0.4318 0.7412 -0.0862 0.070 Uiso 1 1 calc R . .
C5 C 0.5642(4) 0.8048(4) -0.1538(3) 0.0528(11) Uani 1 1 d . . .
H5 H 0.4953 0.8303 -0.1940 0.063 Uiso 1 1 calc R . .
C6 C 0.7045(4) 0.8207(3) -0.1586(2) 0.0462(10) Uani 1 1 d . . .
H6 H 0.7291 0.8576 -0.2022 0.055 Uiso 1 1 calc R . .
C7 C 0.8110(4) 0.7831(3) -0.0999(2) 0.0319(8) Uani 1 1 d . . .
C8 C 0.9633(4) 0.8172(3) -0.1023(2) 0.0329(8) Uani 1 1 d . . .
C9 C 1.0504(4) 0.8854(3) -0.0331(2) 0.0394(9) Uani 1 1 d . . .
H9A H 1.0158 0.8996 0.0146 0.047 Uiso 1 1 calc R . .
C10 C 1.1867(4) 0.9324(3) -0.0337(2) 0.0486(10) Uani 1 1 d . . .
H10 H 1.2423 0.9790 0.0126 0.058 Uiso 1 1 calc R . .
C11 C 1.2399(4) 0.9100(3) -0.1029(3) 0.0482(10) Uani 1 1 d . . .
H11 H 1.3323 0.9407 -0.1033 0.058 Uiso 1 1 calc R . .
C12 C 1.1568(4) 0.8424(3) -0.1715(2) 0.0412(9) Uani 1 1 d . . .
H12 H 1.1941 0.8271 -0.2180 0.049 Uiso 1 1 calc R . .
C13 C 1.0180(4) 0.7965(3) -0.1729(2) 0.0345(8) Uani 1 1 d . . .
C14 C 0.9360(4) 0.7212(3) -0.2506(2) 0.0358(8) Uani 1 1 d . . .
C15 C 0.8938(3) 0.5319(3) 0.31011(19) 0.0271(7) Uani 1 1 d . . .
C16 C 0.7510(3) 0.5659(3) 0.27939(19) 0.0268(7) Uani 1 1 d . . .
C17 C 0.6354(4) 0.4824(3) 0.2488(2) 0.0373(8) Uani 1 1 d . . .
H17 H 0.6489 0.4101 0.2537 0.045 Uiso 1 1 calc R . .
C18 C 0.5018(4) 0.5045(3) 0.2115(2) 0.0454(10) Uani 1 1 d . . .
H18 H 0.4262 0.4478 0.1910 0.054 Uiso 1 1 calc R . .
C19 C 0.4816(4) 0.6111(4) 0.2050(2) 0.0463(10) Uani 1 1 d . . .
H19 H 0.3921 0.6269 0.1791 0.056 Uiso 1 1 calc R . .
C20 C 0.5933(4) 0.6948(3) 0.2365(2) 0.0415(9) Uani 1 1 d . . .
H20 H 0.5774 0.7667 0.2324 0.050 Uiso 1 1 calc R . .
C21 C 0.7295(3) 0.6750(3) 0.27421(19) 0.0296(7) Uani 1 1 d . . .
C22 C 0.8440(3) 0.7715(3) 0.3060(2) 0.0292(7) Uani 1 1 d . . .
C23 C 0.8735(4) 0.8464(3) 0.2493(2) 0.0399(9) Uani 1 1 d . . .
H23 H 0.8261 0.8324 0.1923 0.048 Uiso 1 1 calc R . .
C24 C 0.9710(4) 0.9401(3) 0.2764(3) 0.0482(10) Uani 1 1 d . . .
H24 H 0.9907 0.9877 0.2375 0.058 Uiso 1 1 calc R . .
C25 C 1.0394(4) 0.9638(3) 0.3605(3) 0.0463(10) Uani 1 1 d . . .
H25 H 1.1027 1.0286 0.3790 0.056 Uiso 1 1 calc R . .
C26 C 1.0135(4) 0.8908(3) 0.4173(2) 0.0407(9) Uani 1 1 d . . .
H26 H 1.0630 0.9053 0.4739 0.049 Uiso 1 1 calc R . .
C27 C 0.9148(3) 0.7959(3) 0.3915(2) 0.0295(7) Uani 1 1 d . . .
C28 C 0.8794(3) 0.7291(3) 0.4597(2) 0.0296(7) Uani 1 1 d . . .
C29 C 0.6908(3) 0.4552(3) 0.4870(2) 0.0313(8) Uani 1 1 d . . .
H29 H 0.7250 0.4711 0.4397 0.038 Uiso 1 1 calc R . .
C30 C 0.6666(3) 0.4556(3) 0.6148(2) 0.0304(7) Uani 1 1 d . . .
H30 H 0.6821 0.4722 0.6731 0.037 Uiso 1 1 calc R . .
C31 C 0.5576(3) 0.3844(3) 0.5661(2) 0.0310(8) Uani 1 1 d . . .
H31 H 0.4850 0.3432 0.5842 0.037 Uiso 1 1 calc R . .
C32 C 0.4852(3) 0.3135(3) 0.4105(2) 0.0336(8) Uani 1 1 d . . .
H32A H 0.4820 0.3522 0.3605 0.040 Uiso 1 1 calc R . .
H32B H 0.3885 0.2973 0.4175 0.040 Uiso 1 1 calc R . .
C33 C 0.5409(3) 0.2080(3) 0.3973(2) 0.0293(7) Uani 1 1 d . . .
C34 C 0.6774(3) 0.2073(3) 0.3857(2) 0.0368(8) Uani 1 1 d . . .
H34 H 0.7349 0.2732 0.3847 0.044 Uiso 1 1 calc R . .
C35 C 0.7295(4) 0.1101(3) 0.3755(2) 0.0418(9) Uani 1 1 d . . .
H35 H 0.8212 0.1109 0.3676 0.050 Uiso 1 1 calc R . .
C36 C 0.6454(4) 0.0124(3) 0.3771(2) 0.0435(9) Uani 1 1 d . . .
H36 H 0.6808 -0.0528 0.3711 0.052 Uiso 1 1 calc R . .
C37 C 0.5079(4) 0.0106(3) 0.3876(2) 0.0384(9) Uani 1 1 d . . .
C38 C 0.4567(3) 0.1092(3) 0.39746(19) 0.0315(8) Uani 1 1 d . . .
H38 H 0.3643 0.1084 0.4042 0.038 Uiso 1 1 calc R . .
C39 C 0.4156(4) -0.0959(3) 0.3907(2) 0.0479(10) Uani 1 1 d . . .
H39A H 0.4761 -0.1477 0.4145 0.057 Uiso 1 1 calc R . .
H39B H 0.3533 -0.0839 0.4280 0.057 Uiso 1 1 calc R . .
C40 C 0.2247(3) -0.2286(3) 0.2942(2) 0.0310(8) Uani 1 1 d . . .
H40 H 0.1952 -0.2622 0.3379 0.037 Uiso 1 1 calc R . .
C41 C 0.2410(4) -0.1874(3) 0.1712(2) 0.0396(9) Uani 1 1 d . . .
H41 H 0.2245 -0.1881 0.1126 0.048 Uiso 1 1 calc R . .
C42 C 0.3388(4) -0.1157(3) 0.2281(2) 0.0387(9) Uani 1 1 d . . .
H42 H 0.4015 -0.0585 0.2165 0.046 Uiso 1 1 calc R . .
H1WA H 1.054(6) 0.447(5) 0.089(4) 0.10(2) Uiso 1 1 d . . .
H1WB H 1.097(5) 0.437(4) 0.169(3) 0.080(16) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.949(2) . ?
Zn1 O1W 1.953(3) . ?
Zn1 N4 1.984(3) 1_665 ?
Zn1 O5 1.994(2) . ?
Zn2 O4 1.966(2) 1_556 ?
Zn2 O7 1.967(2) . ?
Zn2 N1 1.978(3) . ?
Zn2 O6 2.010(2) 2_766 ?
N1 C29 1.323(4) . ?
N1 C30 1.372(4) . ?
N2 C29 1.335(4) . ?
N2 C31 1.367(4) . ?
N2 C32 1.467(4) . ?
N3 C40 1.321(4) . ?
N3 C42 1.365(4) . ?
N3 C39 1.482(4) . ?
N4 C40 1.315(4) . ?
N4 C41 1.374(4) . ?
N4 Zn1 1.984(3) 1_445 ?
O1 C1 1.244(4) . ?
O2 C1 1.264(4) . ?
O3 C14 1.245(4) . ?
O4 C14 1.264(4) . ?
O4 Zn2 1.966(2) 1_554 ?
O5 C15 1.251(4) . ?
O6 C15 1.268(4) . ?
O6 Zn2 2.010(2) 2_766 ?
O7 C28 1.266(4) . ?
O8 C28 1.226(4) . ?
O1W H1WA 0.79(6) . ?
O1W H1WB 0.90(5) . ?
C1 C2 1.510(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.399(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.378(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.512(5) . ?
C15 C16 1.494(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.494(5) . ?
C22 C27 1.397(4) . ?
C22 C23 1.402(5) . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.505(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.341(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.503(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.380(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.385(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(5) . ?
C37 C39 1.505(5) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9300 . ?
C41 C42 1.346(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1W 119.81(13) . . ?
O2 Zn1 N4 113.06(11) . 1_665 ?
O1W Zn1 N4 111.40(14) . 1_665 ?
O2 Zn1 O5 117.32(9) . . ?
O1W Zn1 O5 95.81(12) . . ?
N4 Zn1 O5 95.88(10) 1_665 . ?
O4 Zn2 O7 101.43(10) 1_556 . ?
O4 Zn2 N1 128.06(11) 1_556 . ?
O7 Zn2 N1 113.61(10) . . ?
O4 Zn2 O6 98.30(11) 1_556 2_766 ?
O7 Zn2 O6 101.20(9) . 2_766 ?
N1 Zn2 O6 110.34(10) . 2_766 ?
C29 N1 C30 105.6(3) . . ?
C29 N1 Zn2 123.9(2) . . ?
C30 N1 Zn2 130.5(2) . . ?
C29 N2 C31 107.1(3) . . ?
C29 N2 C32 126.3(3) . . ?
C31 N2 C32 126.4(3) . . ?
C40 N3 C42 107.5(3) . . ?
C40 N3 C39 123.7(3) . . ?
C42 N3 C39 128.7(3) . . ?
C40 N4 C41 105.1(3) . . ?
C40 N4 Zn1 124.1(2) . 1_445 ?
C41 N4 Zn1 130.7(2) . 1_445 ?
C1 O2 Zn1 104.7(2) . . ?
C14 O4 Zn2 114.6(2) . 1_554 ?
C15 O5 Zn1 132.3(2) . . ?
C15 O6 Zn2 125.5(2) . 2_766 ?
C28 O7 Zn2 112.7(2) . . ?
Zn1 O1W H1WA 130(4) . . ?
Zn1 O1W H1WB 117(3) . . ?
H1WA O1W H1WB 99(5) . . ?
O1 C1 O2 121.9(3) . . ?
O1 C1 C2 121.1(3) . . ?
O2 C1 C2 117.0(3) . . ?
C3 C2 C7 120.3(3) . . ?
C3 C2 C1 116.7(3) . . ?
C7 C2 C1 122.9(3) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 117.7(3) . . ?
C6 C7 C8 118.5(3) . . ?
C2 C7 C8 123.3(3) . . ?
C9 C8 C13 118.2(3) . . ?
C9 C8 C7 117.1(3) . . ?
C13 C8 C7 124.3(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 C14 117.3(3) . . ?
C8 C13 C14 123.2(3) . . ?
O3 C14 O4 123.4(3) . . ?
O3 C14 C13 120.4(3) . . ?
O4 C14 C13 116.2(3) . . ?
O5 C15 O6 122.9(3) . . ?
O5 C15 C16 120.1(3) . . ?
O6 C15 C16 116.9(3) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 C15 116.8(3) . . ?
C21 C16 C15 123.9(3) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.0(3) . . ?
C20 C21 C22 117.8(3) . . ?
C16 C21 C22 124.2(3) . . ?
C27 C22 C23 118.0(3) . . ?
C27 C22 C21 122.9(3) . . ?
C23 C22 C21 118.9(3) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 119.7(3) . . ?
C26 C27 C28 117.2(3) . . ?
C22 C27 C28 122.8(3) . . ?
O8 C28 O7 124.5(3) . . ?
O8 C28 C27 118.3(3) . . ?
O7 C28 C27 117.1(3) . . ?
N1 C29 N2 111.1(3) . . ?
N1 C29 H29 124.5 . . ?
N2 C29 H29 124.5 . . ?
C31 C30 N1 109.4(3) . . ?
C31 C30 H30 125.3 . . ?
N1 C30 H30 125.3 . . ?
C30 C31 N2 106.7(3) . . ?
C30 C31 H31 126.6 . . ?
N2 C31 H31 126.6 . . ?
N2 C32 C33 112.3(3) . . ?
N2 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
N2 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C32 120.2(3) . . ?
C34 C33 C32 121.3(3) . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 C39 120.8(4) . . ?
C38 C37 C39 120.1(3) . . ?
C33 C38 C37 121.1(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
N3 C39 C37 112.8(3) . . ?
N3 C39 H39A 109.0 . . ?
C37 C39 H39A 109.0 . . ?
N3 C39 H39B 109.0 . . ?
C37 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N4 C40 N3 111.8(3) . . ?
N4 C40 H40 124.1 . . ?
N3 C40 H40 124.1 . . ?
C42 C41 N4 109.5(3) . . ?
C42 C41 H41 125.3 . . ?
N4 C41 H41 125.3 . . ?
C41 C42 N3 106.1(3) . . ?
C41 C42 H42 126.9 . . ?
N3 C42 H42 126.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn2 N1 C29 142.4(3) 1_556 . . . ?
O7 Zn2 N1 C29 14.3(3) . . . . ?
O6 Zn2 N1 C29 -98.5(3) 2_766 . . . ?
O4 Zn2 N1 C30 -35.0(3) 1_556 . . . ?
O7 Zn2 N1 C30 -163.1(3) . . . . ?
O6 Zn2 N1 C30 84.1(3) 2_766 . . . ?
O1W Zn1 O2 C1 -58.6(3) . . . . ?
N4 Zn1 O2 C1 75.9(2) 1_665 . . . ?
O5 Zn1 O2 C1 -173.9(2) . . . . ?
O2 Zn1 O5 C15 25.9(3) . . . . ?
O1W Zn1 O5 C15 -102.1(3) . . . . ?
N4 Zn1 O5 C15 145.7(3) 1_665 . . . ?
O4 Zn2 O7 C28 -77.6(2) 1_556 . . . ?
N1 Zn2 O7 C28 63.2(2) . . . . ?
O6 Zn2 O7 C28 -178.6(2) 2_766 . . . ?
Zn1 O2 C1 O1 8.0(4) . . . . ?
Zn1 O2 C1 C2 -172.0(2) . . . . ?
O1 C1 C2 C3 154.7(3) . . . . ?
O2 C1 C2 C3 -25.4(5) . . . . ?
O1 C1 C2 C7 -24.2(5) . . . . ?
O2 C1 C2 C7 155.8(3) . . . . ?
C7 C2 C3 C4 1.9(6) . . . . ?
C1 C2 C3 C4 -177.0(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C2 1.0(5) . . . . ?
C5 C6 C7 C8 -171.5(3) . . . . ?
C3 C2 C7 C6 -2.2(5) . . . . ?
C1 C2 C7 C6 176.6(3) . . . . ?
C3 C2 C7 C8 170.0(3) . . . . ?
C1 C2 C7 C8 -11.2(5) . . . . ?
C6 C7 C8 C9 113.3(4) . . . . ?
C2 C7 C8 C9 -58.8(5) . . . . ?
C6 C7 C8 C13 -58.4(5) . . . . ?
C2 C7 C8 C13 129.4(4) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
C7 C8 C9 C10 -171.8(3) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C8 -1.7(5) . . . . ?
C11 C12 C13 C14 -178.8(3) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
C7 C8 C13 C12 172.7(3) . . . . ?
C9 C8 C13 C14 178.0(3) . . . . ?
C7 C8 C13 C14 -10.3(5) . . . . ?
Zn2 O4 C14 O3 -22.3(5) 1_554 . . . ?
Zn2 O4 C14 C13 155.6(2) 1_554 . . . ?
C12 C13 C14 O3 149.8(3) . . . . ?
C8 C13 C14 O3 -27.2(5) . . . . ?
C12 C13 C14 O4 -28.2(5) . . . . ?
C8 C13 C14 O4 154.8(3) . . . . ?
Zn1 O5 C15 O6 142.4(3) . . . . ?
Zn1 O5 C15 C16 -33.9(4) . . . . ?
Zn2 O6 C15 O5 -2.0(4) 2_766 . . . ?
Zn2 O6 C15 C16 174.4(2) 2_766 . . . ?
O5 C15 C16 C17 127.5(3) . . . . ?
O6 C15 C16 C17 -49.0(4) . . . . ?
O5 C15 C16 C21 -47.8(4) . . . . ?
O6 C15 C16 C21 135.7(3) . . . . ?
C21 C16 C17 C18 1.9(5) . . . . ?
C15 C16 C17 C18 -173.7(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C20 C21 C16 0.1(5) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C17 C16 C21 C20 -1.6(4) . . . . ?
C15 C16 C21 C20 173.6(3) . . . . ?
C17 C16 C21 C22 178.9(3) . . . . ?
C15 C16 C21 C22 -5.9(5) . . . . ?
C20 C21 C22 C27 117.4(4) . . . . ?
C16 C21 C22 C27 -63.1(4) . . . . ?
C20 C21 C22 C23 -56.8(4) . . . . ?
C16 C21 C22 C23 122.7(3) . . . . ?
C27 C22 C23 C24 1.2(5) . . . . ?
C21 C22 C23 C24 175.7(3) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
C23 C24 C25 C26 2.4(6) . . . . ?
C24 C25 C26 C27 -2.8(6) . . . . ?
C25 C26 C27 C22 2.4(5) . . . . ?
C25 C26 C27 C28 -172.0(3) . . . . ?
C23 C22 C27 C26 -1.5(5) . . . . ?
C21 C22 C27 C26 -175.8(3) . . . . ?
C23 C22 C27 C28 172.5(3) . . . . ?
C21 C22 C27 C28 -1.8(5) . . . . ?
Zn2 O7 C28 O8 -5.5(4) . . . . ?
Zn2 O7 C28 C27 171.5(2) . . . . ?
C26 C27 C28 O8 105.2(4) . . . . ?
C22 C27 C28 O8 -68.9(5) . . . . ?
C26 C27 C28 O7 -72.0(4) . . . . ?
C22 C27 C28 O7 113.9(4) . . . . ?
C30 N1 C29 N2 -1.0(4) . . . . ?
Zn2 N1 C29 N2 -179.0(2) . . . . ?
C31 N2 C29 N1 0.9(4) . . . . ?
C32 N2 C29 N1 -175.3(3) . . . . ?
C29 N1 C30 C31 0.7(4) . . . . ?
Zn2 N1 C30 C31 178.5(2) . . . . ?
N1 C30 C31 N2 -0.2(4) . . . . ?
C29 N2 C31 C30 -0.4(4) . . . . ?
C32 N2 C31 C30 175.7(3) . . . . ?
C29 N2 C32 C33 85.7(4) . . . . ?
C31 N2 C32 C33 -89.7(4) . . . . ?
N2 C32 C33 C38 120.6(3) . . . . ?
N2 C32 C33 C34 -58.8(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 178.5(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C35 C36 C37 C39 -179.1(3) . . . . ?
C34 C33 C38 C37 1.1(5) . . . . ?
C32 C33 C38 C37 -178.3(3) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C39 C37 C38 C33 178.1(3) . . . . ?
C40 N3 C39 C37 -170.4(3) . . . . ?
C42 N3 C39 C37 13.1(6) . . . . ?
C36 C37 C39 N3 -90.9(4) . . . . ?
C38 C37 C39 N3 90.7(4) . . . . ?
C41 N4 C40 N3 -1.2(4) . . . . ?
Zn1 N4 C40 N3 -179.5(2) 1_445 . . . ?
C42 N3 C40 N4 1.2(4) . . . . ?
C39 N3 C40 N4 -175.9(3) . . . . ?
C40 N4 C41 C42 0.6(4) . . . . ?
Zn1 N4 C41 C42 178.8(2) 1_445 . . . ?
N4 C41 C42 N3 0.1(4) . . . . ?
C40 N3 C42 C41 -0.8(4) . . . . ?
C39 N3 C42 C41 176.1(4) . . . . ?

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 H1WA O1 0.79(6) 1.92(6) 2.706(4) 172(6) 2_765
O1W H1WB O3 0.90(5) 1.70(5) 2.588(4) 170(4) 2_765

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.072

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

data_K2
_database_code_depnum_ccdc_archive 'CCDC 721105'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Cd2 N4 O8'
_chemical_formula_sum            'C42 H30 Cd2 N4 O8'
_chemical_formula_weight         943.50

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

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 61'
_symmetry_space_group_name_Hall  'P 61'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   12.26270(10)
_cell_length_b                   12.26270(10)
_cell_length_c                   43.0285(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5603.49(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4652
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.35

_exptl_crystal_description       hexaprismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2820
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7617
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29511
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.09
_reflns_number_total             6655
_reflns_number_gt                5486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0064P)²+1.1725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         6655
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.14327(4) 0.81964(4) 0.125679(9) 0.04000(10) Uani 1 1 d . . .
Cd2 Cd -0.18103(3) 0.89013(4) 0.043575(8) 0.03844(10) Uani 1 1 d . . .
N1 N -0.0996(4) 0.7646(4) 0.03253(10) 0.0409(11) Uani 1 1 d . . .
N2 N -0.0503(4) 0.6595(4) -0.00022(10) 0.0457(12) Uani 1 1 d . . .
N3 N 0.1955(4) 0.4310(4) -0.09201(11) 0.0525(13) Uani 1 1 d . . .
N4 N 0.0295(4) 0.2724(4) -0.11274(10) 0.0492(12) Uani 1 1 d . . .
O1 O -0.1016(4) 0.6202(4) 0.12309(9) 0.0730(12) Uani 1 1 d . . .
O2 O -0.1326(4) 0.6955(3) 0.16606(9) 0.0531(11) Uani 1 1 d . . .
O3 O -0.0258(3) 0.7266(3) 0.25129(9) 0.0405(8) Uani 1 1 d . . .
O4 O -0.0613(4) 0.5983(3) 0.29059(8) 0.0654(12) Uani 1 1 d . . .
O5 O 0.0624(4) 0.9000(4) 0.10543(8) 0.0553(11) Uani 1 1 d . . .
O6 O -0.0331(3) 0.9895(3) 0.08344(9) 0.0428(10) Uani 1 1 d . . .
O7 O -0.0498(3) 1.0271(3) 0.00326(7) 0.0411(9) Uani 1 1 d . . .
O8 O -0.0435(4) 1.1834(4) -0.02297(9) 0.0634(12) Uani 1 1 d . . .
C1 C -0.0891(5) 0.6363(5) 0.15167(13) 0.0439(14) Uani 1 1 d . . .
C2 C -0.0086(5) 0.5958(4) 0.16867(11) 0.0369(13) Uani 1 1 d . . .
C3 C 0.1056(5) 0.6232(5) 0.15494(13) 0.0491(15) Uani 1 1 d . . .
H3 H 0.1229 0.6549 0.1348 0.059 Uiso 1 1 calc R . .
C4 C 0.1922(6) 0.6048(5) 0.17023(15) 0.0589(17) Uani 1 1 d . . .
H4 H 0.2677 0.6244 0.1606 0.071 Uiso 1 1 calc R . .
C5 C 0.1679(5) 0.5574(6) 0.19971(14) 0.0567(17) Uani 1 1 d . . .
H5 H 0.2274 0.5461 0.2104 0.068 Uiso 1 1 calc R . .
C6 C 0.0543(5) 0.5264(5) 0.21353(12) 0.0420(13) Uani 1 1 d . . .
H6 H 0.0382 0.4929 0.2335 0.050 Uiso 1 1 calc R . .
C7 C -0.0357(5) 0.5434(4) 0.19881(11) 0.0350(12) Uani 1 1 d . . .
C8 C -0.1628(4) 0.4886(4) 0.21310(11) 0.0314(12) Uani 1 1 d . . .
C9 C -0.2654(5) 0.3959(5) 0.19709(12) 0.0434(14) Uani 1 1 d . . .
H9 H -0.2546 0.3795 0.1766 0.052 Uiso 1 1 calc R . .
C10 C -0.3828(5) 0.3272(5) 0.21041(14) 0.0572(16) Uani 1 1 d . . .
H10 H -0.4507 0.2680 0.1988 0.069 Uiso 1 1 calc R . .
C11 C -0.3979(5) 0.3481(6) 0.24153(15) 0.0631(17) Uani 1 1 d . . .
H11 H -0.4755 0.3000 0.2512 0.076 Uiso 1 1 calc R . .
C12 C -0.2973(5) 0.4406(5) 0.25801(13) 0.0480(15) Uani 1 1 d . . .
H12 H -0.3083 0.4552 0.2787 0.058 Uiso 1 1 calc R . .
C13 C -0.1803(5) 0.5120(5) 0.24417(11) 0.0350(12) Uani 1 1 d . . .
C14 C -0.0806(5) 0.6166(5) 0.26346(12) 0.0376(13) Uani 1 1 d . . .
C15 C 0.0564(5) 0.9694(5) 0.08459(12) 0.0384(13) Uani 1 1 d . . .
C16 C 0.1564(4) 1.0210(5) 0.05963(11) 0.0364(12) Uani 1 1 d . . .
C17 C 0.2214(5) 0.9573(5) 0.05374(12) 0.0443(14) Uani 1 1 d . . .
H17 H 0.2070 0.8896 0.0663 0.053 Uiso 1 1 calc R . .
C18 C 0.3068(5) 0.9926(6) 0.02968(14) 0.0538(16) Uani 1 1 d . . .
H18 H 0.3520 0.9512 0.0266 0.065 Uiso 1 1 calc R . .
C19 C 0.3246(5) 1.0887(6) 0.01051(14) 0.0586(18) Uani 1 1 d . . .
H19 H 0.3803 1.1112 -0.0061 0.070 Uiso 1 1 calc R . .
C20 C 0.2604(5) 1.1522(5) 0.01569(13) 0.0517(15) Uani 1 1 d . . .
H20 H 0.2719 1.2162 0.0021 0.062 Uiso 1 1 calc R . .
C21 C 0.1780(4) 1.1231(5) 0.04093(15) 0.0384(12) Uani 1 1 d . . .
C22 C 0.1287(5) 1.2105(4) 0.04764(12) 0.0394(13) Uani 1 1 d . . .
C23 C 0.1768(5) 1.2866(5) 0.07369(13) 0.0494(15) Uani 1 1 d . . .
H23 H 0.2266 1.2729 0.0876 0.059 Uiso 1 1 calc R . .
C24 C 0.1513(6) 1.3824(5) 0.07905(15) 0.0631(17) Uani 1 1 d . . .
H24 H 0.1826 1.4320 0.0968 0.076 Uiso 1 1 calc R . .
C25 C 0.0797(6) 1.4047(5) 0.05821(15) 0.0588(17) Uani 1 1 d . . .
H25 H 0.0639 1.4705 0.0616 0.071 Uiso 1 1 calc R . .
C26 C 0.0310(5) 1.3293(5) 0.03216(13) 0.0488(15) Uani 1 1 d . . .
H26 H -0.0173 1.3448 0.0181 0.059 Uiso 1 1 calc R . .
C27 C 0.0536(5) 1.2312(5) 0.02695(12) 0.0400(13) Uani 1 1 d . . .
C28 C -0.0152(5) 1.1439(6) 0.00025(13) 0.0425(14) Uani 1 1 d . . .
C29 C -0.0691(5) 0.7568(5) 0.00378(13) 0.0450(14) Uani 1 1 d . . .
H29 H -0.0615 0.8123 -0.0119 0.054 Uiso 1 1 calc R . .
C30 C -0.0987(5) 0.6680(5) 0.04817(13) 0.0540(16) Uani 1 1 d . . .
H30 H -0.1162 0.6498 0.0692 0.065 Uiso 1 1 calc R . .
C31 C -0.0680(6) 0.6036(6) 0.02795(14) 0.0587(17) Uani 1 1 d . . .
H31 H -0.0605 0.5335 0.0325 0.070 Uiso 1 1 calc R . .
C32 C -0.0274(6) 0.6174(6) -0.02995(12) 0.0584(17) Uani 1 1 d . . .
H32A H -0.0584 0.6487 -0.0465 0.070 Uiso 1 1 calc R . .
H32B H -0.0753 0.5262 -0.0306 0.070 Uiso 1 1 calc R . .
C33 C 0.1089(5) 0.6598(5) -0.03612(11) 0.0434(14) Uani 1 1 d . . .
C34 C 0.2035(6) 0.7827(6) -0.03307(12) 0.0539(16) Uani 1 1 d . . .
H34 H 0.1850 0.8428 -0.0256 0.065 Uiso 1 1 calc R . .
C35 C 0.3234(5) 0.8174(5) -0.04081(13) 0.0546(16) Uani 1 1 d . . .
H35 H 0.3860 0.9012 -0.0388 0.065 Uiso 1 1 calc R . .
C36 C 0.3543(5) 0.7308(5) -0.05167(12) 0.0507(15) Uani 1 1 d . . .
H36 H 0.4375 0.7557 -0.0565 0.061 Uiso 1 1 calc R . .
C37 C 0.2615(5) 0.6068(5) -0.05540(12) 0.0469(14) Uani 1 1 d . . .
C38 C 0.1389(5) 0.5710(5) -0.04716(12) 0.0467(14) Uani 1 1 d . . .
H38 H 0.0761 0.4871 -0.0490 0.056 Uiso 1 1 calc R . .
C39 C 0.2875(6) 0.5078(6) -0.06849(15) 0.072(2) Uani 1 1 d . . .
H39A H 0.3710 0.5485 -0.0776 0.087 Uiso 1 1 calc R . .
H39B H 0.2858 0.4539 -0.0518 0.087 Uiso 1 1 calc R . .
C40 C 0.1741(7) 0.4719(6) -0.11961(16) 0.071(2) Uani 1 1 d . . .
H40 H 0.2206 0.5525 -0.1279 0.085 Uiso 1 1 calc R . .
C41 C 0.0721(6) 0.3729(6) -0.13273(14) 0.0647(19) Uani 1 1 d . . .
H41 H 0.0371 0.3730 -0.1519 0.078 Uiso 1 1 calc R . .
C42 C 0.1046(5) 0.3101(5) -0.08889(13) 0.0460(15) Uani 1 1 d . . .
H42 H 0.0964 0.2599 -0.0718 0.055 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 O3 2.243(4) 5_454 ?
Cd1 O7 2.356(3) 6_665 ?
Cd1 O2 2.356(4) . ?
Cd1 O5 2.368(4) . ?
Cd1 O8 2.488(4) 6_665 ?
Cd1 O6 2.579(4) . ?
Cd2 N4 2.234(5) 6_565 ?
Cd2 N1 2.265(4) . ?
Cd2 O2 2.310(4) 5_454 ?
Cd2 O3 2.311(4) 5_454 ?
Cd2 O6 2.347(4) . ?
Cd2 O7 2.391(3) . ?
N1 C29 1.309(6) . ?
N1 C30 1.368(6) . ?
N2 C29 1.336(6) . ?
N2 C31 1.355(7) . ?
N2 C32 1.458(6) . ?
N3 C42 1.344(6) . ?
N3 C40 1.365(7) . ?
N3 C39 1.456(7) . ?
N4 C42 1.300(6) . ?
N4 C41 1.375(7) . ?
N4 Cd2 2.234(5) 5_444 ?
O1 C1 1.243(6) . ?
O2 C1 1.257(6) . ?
O2 Cd2 2.309(4) 6_665 ?
O3 C14 1.280(6) . ?
O3 Cd1 2.243(4) 6_665 ?
O3 Cd2 2.311(4) 6_665 ?
O4 C14 1.234(5) . ?
O5 C15 1.263(6) . ?
O6 C15 1.240(6) . ?
O7 C28 1.280(6) . ?
O7 Cd1 2.356(3) 5_454 ?
O8 C28 1.234(6) . ?
O8 Cd1 2.488(4) 5_454 ?
C1 C2 1.498(7) . ?
C2 C3 1.398(7) . ?
C2 C7 1.411(6) . ?
C3 C4 1.361(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.486(6) . ?
C8 C9 1.386(6) . ?
C8 C13 1.406(6) . ?
C9 C10 1.377(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.504(7) . ?
C15 C16 1.511(7) . ?
C16 C17 1.390(7) . ?
C16 C21 1.398(7) . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.499(7) . ?
C22 C23 1.387(7) . ?
C22 C27 1.392(7) . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.508(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.348(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.505(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.374(7) . ?
C33 C38 1.396(6) . ?
C34 C35 1.352(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(7) . ?
C37 C39 1.510(7) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.356(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O7 145.79(13) 5_454 6_665 ?
O3 Cd1 O2 127.03(11) 5_454 . ?
O7 Cd1 O2 74.42(12) 6_665 . ?
O3 Cd1 O5 106.10(13) 5_454 . ?
O7 Cd1 O5 94.60(13) 6_665 . ?
O2 Cd1 O5 98.54(14) . . ?
O3 Cd1 O8 92.07(13) 5_454 6_665 ?
O7 Cd1 O8 53.72(12) 6_665 6_665 ?
O2 Cd1 O8 112.38(13) . 6_665 ?
O5 Cd1 O8 123.11(14) . 6_665 ?
O3 Cd1 O6 74.39(12) 5_454 . ?
O7 Cd1 O6 99.03(11) 6_665 . ?
O2 Cd1 O6 149.93(13) . . ?
O5 Cd1 O6 52.11(12) . . ?
O8 Cd1 O6 84.31(14) 6_665 . ?
N4 Cd2 N1 174.55(17) 6_565 . ?
N4 Cd2 O2 89.92(16) 6_565 5_454 ?
N1 Cd2 O2 92.44(15) . 5_454 ?
N4 Cd2 O3 100.19(14) 6_565 5_454 ?
N1 Cd2 O3 83.41(14) . 5_454 ?
O2 Cd2 O3 112.78(12) 5_454 5_454 ?
N4 Cd2 O6 85.81(15) 6_565 . ?
N1 Cd2 O6 90.99(15) . . ?
O2 Cd2 O6 169.11(13) 5_454 . ?
O3 Cd2 O6 77.89(12) 5_454 . ?
N4 Cd2 O7 88.51(14) 6_565 . ?
N1 Cd2 O7 87.39(14) . . ?
O2 Cd2 O7 74.60(12) 5_454 . ?
O3 Cd2 O7 168.38(13) 5_454 . ?
O6 Cd2 O7 95.25(11) . . ?
C29 N1 C30 106.0(5) . . ?
C29 N1 Cd2 119.1(4) . . ?
C30 N1 Cd2 133.1(4) . . ?
C29 N2 C31 106.3(5) . . ?
C29 N2 C32 125.4(5) . . ?
C31 N2 C32 128.1(5) . . ?
C42 N3 C40 106.6(5) . . ?
C42 N3 C39 126.2(5) . . ?
C40 N3 C39 126.6(5) . . ?
C42 N4 C41 106.9(5) . . ?
C42 N4 Cd2 124.4(4) . 5_444 ?
C41 N4 Cd2 127.1(4) . 5_444 ?
C1 O2 Cd2 133.6(3) . 6_665 ?
C1 O2 Cd1 100.7(3) . . ?
Cd2 O2 Cd1 106.77(14) 6_665 . ?
C14 O3 Cd1 103.9(3) . 6_665 ?
C14 O3 Cd2 134.5(3) . 6_665 ?
Cd1 O3 Cd2 109.54(13) 6_665 6_665 ?
C15 O5 Cd1 97.6(3) . . ?
C15 O6 Cd2 117.2(3) . . ?
C15 O6 Cd1 88.2(3) . . ?
Cd2 O6 Cd1 97.99(11) . . ?
C28 O7 Cd1 94.7(3) . 5_454 ?
C28 O7 Cd2 126.1(3) . . ?
Cd1 O7 Cd2 104.19(13) 5_454 . ?
C28 O8 Cd1 89.7(4) . 5_454 ?
O1 C1 O2 121.7(5) . . ?
O1 C1 C2 118.6(5) . . ?
O2 C1 C2 119.4(5) . . ?
C3 C2 C7 118.5(5) . . ?
C3 C2 C1 117.4(5) . . ?
C7 C2 C1 123.7(5) . . ?
C4 C3 C2 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 122.4(5) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C2 117.9(5) . . ?
C6 C7 C8 118.7(4) . . ?
C2 C7 C8 122.7(4) . . ?
C9 C8 C13 118.1(5) . . ?
C9 C8 C7 118.8(5) . . ?
C13 C8 C7 122.2(4) . . ?
C10 C9 C8 122.5(5) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.7(5) . . ?
C12 C13 C14 116.4(4) . . ?
C8 C13 C14 123.8(4) . . ?
O4 C14 O3 122.1(5) . . ?
O4 C14 C13 121.0(5) . . ?
O3 C14 C13 116.6(4) . . ?
O6 C15 O5 121.2(5) . . ?
O6 C15 C16 120.1(5) . . ?
O5 C15 C16 118.6(5) . . ?
C17 C16 C21 119.6(5) . . ?
C17 C16 C15 117.9(5) . . ?
C21 C16 C15 122.4(5) . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.7(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 117.6(5) . . ?
C16 C21 C22 124.5(5) . . ?
C20 C21 C22 117.6(5) . . ?
C23 C22 C27 119.4(5) . . ?
C23 C22 C21 116.7(5) . . ?
C27 C22 C21 123.2(5) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 119.6(5) . . ?
C26 C27 C28 117.2(5) . . ?
C22 C27 C28 123.0(5) . . ?
O8 C28 O7 121.3(5) . . ?
O8 C28 C27 120.4(5) . . ?
O7 C28 C27 118.2(5) . . ?
N1 C29 N2 111.7(5) . . ?
N1 C29 H29 124.2 . . ?
N2 C29 H29 124.2 . . ?
C31 C30 N1 108.4(5) . . ?
C31 C30 H30 125.8 . . ?
N1 C30 H30 125.8 . . ?
C30 C31 N2 107.6(5) . . ?
C30 C31 H31 126.2 . . ?
N2 C31 H31 126.2 . . ?
N2 C32 C33 114.2(4) . . ?
N2 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
N2 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C38 118.8(5) . . ?
C34 C33 C32 123.0(5) . . ?
C38 C33 C32 118.1(5) . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 119.1(5) . . ?
C36 C37 C39 122.7(5) . . ?
C38 C37 C39 118.2(5) . . ?
C37 C38 C33 120.5(5) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
N3 C39 C37 111.9(5) . . ?
N3 C39 H39A 109.2 . . ?
C37 C39 H39A 109.2 . . ?
N3 C39 H39B 109.2 . . ?
C37 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 N3 107.1(5) . . ?
C41 C40 H40 126.4 . . ?
N3 C40 H40 126.4 . . ?
C40 C41 N4 108.0(6) . . ?
C40 C41 H41 126.0 . . ?
N4 C41 H41 126.0 . . ?
N4 C42 N3 111.3(5) . . ?
N4 C42 H42 124.3 . . ?
N3 C42 H42 124.3 . . ?

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
N4 Cd2 N1 C29 -74.7(19) 6_565 . . . ?
O2 Cd2 N1 C29 41.0(4) 5_454 . . . ?
O3 Cd2 N1 C29 153.7(4) 5_454 . . . ?
O6 Cd2 N1 C29 -128.6(4) . . . . ?
O7 Cd2 N1 C29 -33.4(4) . . . . ?
N4 Cd2 N1 C30 123.1(17) 6_565 . . . ?
O2 Cd2 N1 C30 -121.2(5) 5_454 . . . ?
O3 Cd2 N1 C30 -8.6(5) 5_454 . . . ?
O6 Cd2 N1 C30 69.1(5) . . . . ?
O7 Cd2 N1 C30 164.3(5) . . . . ?
O3 Cd1 O2 C1 68.8(4) 5_454 . . . ?
O7 Cd1 O2 C1 -141.3(3) 6_665 . . . ?
O5 Cd1 O2 C1 -48.8(3) . . . . ?
O8 Cd1 O2 C1 179.9(3) 6_665 . . . ?
O6 Cd1 O2 C1 -60.3(4) . . . . ?
O3 Cd1 O2 Cd2 -148.90(13) 5_454 . . 6_665 ?
O7 Cd1 O2 Cd2 1.00(15) 6_665 . . 6_665 ?
O5 Cd1 O2 Cd2 93.42(17) . . . 6_665 ?
O8 Cd1 O2 Cd2 -37.8(2) 6_665 . . 6_665 ?
O6 Cd1 O2 Cd2 82.0(3) . . . 6_665 ?
O3 Cd1 O5 C15 49.5(4) 5_454 . . . ?
O7 Cd1 O5 C15 -103.0(3) 6_665 . . . ?
O2 Cd1 O5 C15 -177.9(3) . . . . ?
O8 Cd1 O5 C15 -54.0(4) 6_665 . . . ?
O6 Cd1 O5 C15 -5.1(3) . . . . ?
N4 Cd2 O6 C15 -163.4(4) 6_565 . . . ?
N1 Cd2 O6 C15 12.2(4) . . . . ?
O2 Cd2 O6 C15 -96.2(8) 5_454 . . . ?
O3 Cd2 O6 C15 95.2(4) 5_454 . . . ?
O7 Cd2 O6 C15 -75.3(4) . . . . ?
N4 Cd2 O6 Cd1 104.45(16) 6_565 . . . ?
N1 Cd2 O6 Cd1 -79.97(15) . . . . ?
O2 Cd2 O6 Cd1 171.6(7) 5_454 . . . ?
O3 Cd2 O6 Cd1 3.07(13) 5_454 . . . ?
O7 Cd2 O6 Cd1 -167.44(13) . . . . ?
O3 Cd1 O6 C15 -120.4(3) 5_454 . . . ?
O7 Cd1 O6 C15 94.0(3) 6_665 . . . ?
O2 Cd1 O6 C15 19.5(4) . . . . ?
O5 Cd1 O6 C15 5.2(3) . . . . ?
O8 Cd1 O6 C15 145.8(3) 6_665 . . . ?
O3 Cd1 O6 Cd2 -3.22(13) 5_454 . . . ?
O7 Cd1 O6 Cd2 -148.81(14) 6_665 . . . ?
O2 Cd1 O6 Cd2 136.7(2) . . . . ?
O5 Cd1 O6 Cd2 122.4(2) . . . . ?
O8 Cd1 O6 Cd2 -96.97(15) 6_665 . . . ?
N4 Cd2 O7 C28 17.4(4) 6_565 . . . ?
N1 Cd2 O7 C28 -159.0(4) . . . . ?
O2 Cd2 O7 C28 107.8(4) 5_454 . . . ?
O3 Cd2 O7 C28 -121.4(7) 5_454 . . . ?
O6 Cd2 O7 C28 -68.2(4) . . . . ?
N4 Cd2 O7 Cd1 -89.36(17) 6_565 . . 5_454 ?
N1 Cd2 O7 Cd1 94.23(16) . . . 5_454 ?
O2 Cd2 O7 Cd1 0.97(14) 5_454 . . 5_454 ?
O3 Cd2 O7 Cd1 131.8(6) 5_454 . . 5_454 ?
O6 Cd2 O7 Cd1 -175.01(15) . . . 5_454 ?
Cd2 O2 C1 O1 -149.5(4) 6_665 . . . ?
Cd1 O2 C1 O1 -23.5(6) . . . . ?
Cd2 O2 C1 C2 24.0(8) 6_665 . . . ?
Cd1 O2 C1 C2 150.0(4) . . . . ?
O1 C1 C2 C3 42.8(7) . . . . ?
O2 C1 C2 C3 -130.9(5) . . . . ?
O1 C1 C2 C7 -143.7(5) . . . . ?
O2 C1 C2 C7 42.6(8) . . . . ?
C7 C2 C3 C4 -2.3(8) . . . . ?
C1 C2 C3 C4 171.6(5) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
C5 C6 C7 C2 -0.7(8) . . . . ?
C5 C6 C7 C8 170.1(5) . . . . ?
C3 C2 C7 C6 2.3(7) . . . . ?
C1 C2 C7 C6 -171.1(5) . . . . ?
C3 C2 C7 C8 -168.1(5) . . . . ?
C1 C2 C7 C8 18.5(8) . . . . ?
C6 C7 C8 C9 -116.4(5) . . . . ?
C2 C7 C8 C9 53.9(7) . . . . ?
C6 C7 C8 C13 53.0(7) . . . . ?
C2 C7 C8 C13 -136.7(5) . . . . ?
C13 C8 C9 C10 0.4(8) . . . . ?
C7 C8 C9 C10 170.2(5) . . . . ?
C8 C9 C10 C11 -2.6(9) . . . . ?
C9 C10 C11 C12 2.9(9) . . . . ?
C10 C11 C12 C13 -1.1(9) . . . . ?
C11 C12 C13 C8 -1.2(8) . . . . ?
C11 C12 C13 C14 175.3(5) . . . . ?
C9 C8 C13 C12 1.5(7) . . . . ?
C7 C8 C13 C12 -167.9(5) . . . . ?
C9 C8 C13 C14 -174.6(4) . . . . ?
C7 C8 C13 C14 15.9(7) . . . . ?
Cd1 O3 C14 O4 -20.1(6) 6_665 . . . ?
Cd2 O3 C14 O4 -156.6(4) 6_665 . . . ?
Cd1 O3 C14 C13 153.7(3) 6_665 . . . ?
Cd2 O3 C14 C13 17.2(7) 6_665 . . . ?
C12 C13 C14 O4 47.6(7) . . . . ?
C8 C13 C14 O4 -136.1(5) . . . . ?
C12 C13 C14 O3 -126.3(5) . . . . ?
C8 C13 C14 O3 50.0(7) . . . . ?
Cd2 O6 C15 O5 -107.1(5) . . . . ?
Cd1 O6 C15 O5 -9.0(5) . . . . ?
Cd2 O6 C15 C16 68.9(6) . . . . ?
Cd1 O6 C15 C16 167.0(4) . . . . ?
Cd1 O5 C15 O6 9.9(6) . . . . ?
Cd1 O5 C15 C16 -166.2(4) . . . . ?
O6 C15 C16 C17 -153.3(5) . . . . ?
O5 C15 C16 C17 22.8(7) . . . . ?
O6 C15 C16 C21 21.5(8) . . . . ?
O5 C15 C16 C21 -162.4(5) . . . . ?
C21 C16 C17 C18 -0.2(8) . . . . ?
C15 C16 C17 C18 174.8(5) . . . . ?
C16 C17 C18 C19 -2.5(8) . . . . ?
C17 C18 C19 C20 1.9(9) . . . . ?
C18 C19 C20 C21 1.6(9) . . . . ?
C17 C16 C21 C20 3.5(7) . . . . ?
C15 C16 C21 C20 -171.2(5) . . . . ?
C17 C16 C21 C22 -170.6(5) . . . . ?
C15 C16 C21 C22 14.6(8) . . . . ?
C19 C20 C21 C16 -4.2(8) . . . . ?
C19 C20 C21 C22 170.3(5) . . . . ?
C16 C21 C22 C23 66.8(7) . . . . ?
C20 C21 C22 C23 -107.4(6) . . . . ?
C16 C21 C22 C27 -122.9(6) . . . . ?
C20 C21 C22 C27 63.0(7) . . . . ?
C27 C22 C23 C24 -0.4(8) . . . . ?
C21 C22 C23 C24 170.3(5) . . . . ?
C22 C23 C24 C25 -1.2(9) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C25 C26 C27 C22 -1.8(8) . . . . ?
C25 C26 C27 C28 172.8(5) . . . . ?
C23 C22 C27 C26 1.9(8) . . . . ?
C21 C22 C27 C26 -168.2(5) . . . . ?
C23 C22 C27 C28 -172.4(5) . . . . ?
C21 C22 C27 C28 17.5(8) . . . . ?
Cd1 O8 C28 O7 7.2(5) 5_454 . . . ?
Cd1 O8 C28 C27 -168.4(4) 5_454 . . . ?
Cd1 O7 C28 O8 -7.6(6) 5_454 . . . ?
Cd2 O7 C28 O8 -119.0(5) . . . . ?
Cd1 O7 C28 C27 168.1(4) 5_454 . . . ?
Cd2 O7 C28 C27 56.7(6) . . . . ?
C26 C27 C28 O8 30.6(8) . . . . ?
C22 C27 C28 O8 -155.0(5) . . . . ?
C26 C27 C28 O7 -145.1(5) . . . . ?
C22 C27 C28 O7 29.3(8) . . . . ?
C30 N1 C29 N2 0.9(6) . . . . ?
Cd2 N1 C29 N2 -165.7(3) . . . . ?
C31 N2 C29 N1 -1.1(6) . . . . ?
C32 N2 C29 N1 173.7(5) . . . . ?
C29 N1 C30 C31 -0.4(6) . . . . ?
Cd2 N1 C30 C31 163.5(4) . . . . ?
N1 C30 C31 N2 -0.2(7) . . . . ?
C29 N2 C31 C30 0.7(7) . . . . ?
C32 N2 C31 C30 -173.8(5) . . . . ?
C29 N2 C32 C33 100.5(6) . . . . ?
C31 N2 C32 C33 -85.9(7) . . . . ?
N2 C32 C33 C34 -50.3(7) . . . . ?
N2 C32 C33 C38 133.5(5) . . . . ?
C38 C33 C34 C35 0.5(8) . . . . ?
C32 C33 C34 C35 -175.7(5) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
C34 C35 C36 C37 1.4(8) . . . . ?
C35 C36 C37 C38 -2.0(8) . . . . ?
C35 C36 C37 C39 177.3(5) . . . . ?
C36 C37 C38 C33 1.9(8) . . . . ?
C39 C37 C38 C33 -177.4(5) . . . . ?
C34 C33 C38 C37 -1.2(8) . . . . ?
C32 C33 C38 C37 175.2(5) . . . . ?
C42 N3 C39 C37 -108.4(6) . . . . ?
C40 N3 C39 C37 62.0(8) . . . . ?
C36 C37 C39 N3 -133.5(6) . . . . ?
C38 C37 C39 N3 45.8(7) . . . . ?
C42 N3 C40 C41 -1.5(7) . . . . ?
C39 N3 C40 C41 -173.4(5) . . . . ?
N3 C40 C41 N4 1.4(7) . . . . ?
C42 N4 C41 C40 -0.8(7) . . . . ?
Cd2 N4 C41 C40 -167.1(4) 5_444 . . . ?
C41 N4 C42 N3 -0.2(6) . . . . ?
Cd2 N4 C42 N3 166.6(3) 5_444 . . . ?
C40 N3 C42 N4 1.1(6) . . . . ?
C39 N3 C42 N4 173.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.064

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

data_K3
_database_code_depnum_ccdc_archive 'CCDC 721106'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Cd N4 O8 Zn'
_chemical_formula_sum            'C42 H30 Cd N4 O8 Zn'
_chemical_formula_weight         896.47

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.9785(8)
_cell_length_b                   12.6636(8)
_cell_length_c                   13.6303(9)
_cell_angle_alpha                72.6390(10)
_cell_angle_beta                 86.5840(10)
_cell_angle_gamma                70.3600(10)
_cell_volume                     1856.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4414
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      24.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14516
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6795
_reflns_number_gt                5322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0298P)²+0.3487P] 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         6795
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.00865(2) 0.04837(2) 0.126450(16) 0.03398(8) Uani 1 1 d . . .
Zn1 Zn -0.15501(3) 0.14511(3) 0.32101(3) 0.03602(11) Uani 1 1 d . . .
N1 N 0.0848(2) 0.1817(2) 0.03111(19) 0.0366(6) Uani 1 1 d . . .
N2 N 0.1460(2) 0.2868(2) -0.10563(19) 0.0375(7) Uani 1 1 d . . .
N3 N 0.6475(2) 0.2464(2) -0.4490(2) 0.0404(7) Uani 1 1 d . . .
N4 N 0.7179(2) 0.2143(2) -0.5929(2) 0.0401(7) Uani 1 1 d . . .
O1 O -0.16314(19) 0.19918(19) 0.17109(15) 0.0369(5) Uani 1 1 d . . .
O2 O -0.1750(3) 0.3664(2) 0.1968(2) 0.0856(10) Uani 1 1 d . . .
O3 O -0.1061(2) 0.0912(2) -0.02418(16) 0.0421(6) Uani 1 1 d . . .
O4 O -0.2179(2) 0.0770(2) -0.13729(17) 0.0564(7) Uani 1 1 d . . .
O5 O -0.0550(2) -0.0844(2) 0.23580(15) 0.0461(6) Uani 1 1 d . . .
O6 O -0.1391(2) -0.0221(2) 0.36853(16) 0.0469(6) Uani 1 1 d . . .
O7 O 0.0186(2) -0.1516(2) 0.61266(17) 0.0520(7) Uani 1 1 d . . .
O8 O -0.0927(2) -0.0724(2) 0.72419(17) 0.0551(7) Uani 1 1 d . . .
C1 C -0.1769(3) 0.3105(3) 0.1382(3) 0.0440(9) Uani 1 1 d . . .
C2 C -0.1946(3) 0.3688(3) 0.0248(2) 0.0394(8) Uani 1 1 d . . .
C3 C -0.1378(4) 0.4487(3) -0.0192(3) 0.0554(10) Uani 1 1 d . . .
H3 H -0.0905 0.4646 0.0224 0.066 Uiso 1 1 calc R . .
C4 C -0.1493(4) 0.5054(4) -0.1228(3) 0.0717(13) Uani 1 1 d . . .
H4 H -0.1090 0.5578 -0.1514 0.086 Uiso 1 1 calc R . .
C5 C -0.2210(5) 0.4840(4) -0.1835(3) 0.0772(15) Uani 1 1 d . . .
H5 H -0.2302 0.5227 -0.2537 0.093 Uiso 1 1 calc R . .
C6 C -0.2795(4) 0.4052(4) -0.1411(3) 0.0639(12) Uani 1 1 d . . .
H6 H -0.3276 0.3913 -0.1834 0.077 Uiso 1 1 calc R . .
C7 C -0.2683(3) 0.3457(3) -0.0358(2) 0.0416(9) Uani 1 1 d . . .
C8 C -0.3410(3) 0.2688(3) 0.0084(2) 0.0414(8) Uani 1 1 d . . .
C9 C -0.4400(3) 0.3092(4) 0.0629(3) 0.0564(11) Uani 1 1 d . . .
H9 H -0.4582 0.3823 0.0735 0.068 Uiso 1 1 calc R . .
C10 C -0.5116(4) 0.2421(4) 0.1013(3) 0.0731(13) Uani 1 1 d . . .
H10 H -0.5761 0.2691 0.1395 0.088 Uiso 1 1 calc R . .
C11 C -0.4882(4) 0.1360(5) 0.0834(3) 0.0749(13) Uani 1 1 d . . .
H11 H -0.5375 0.0916 0.1084 0.090 Uiso 1 1 calc R . .
C12 C -0.3912(3) 0.0952(4) 0.0283(3) 0.0562(10) Uani 1 1 d . . .
H12 H -0.3758 0.0235 0.0156 0.067 Uiso 1 1 calc R . .
C13 C -0.3160(3) 0.1606(3) -0.0085(2) 0.0377(8) Uani 1 1 d . . .
C14 C -0.2069(3) 0.1079(3) -0.0617(2) 0.0365(8) Uani 1 1 d . . .
C15 C -0.0771(3) -0.1003(3) 0.3298(2) 0.0365(8) Uani 1 1 d . . .
C16 C -0.0221(3) -0.2219(3) 0.4014(2) 0.0349(8) Uani 1 1 d . . .
C17 C 0.0779(3) -0.2961(3) 0.3692(3) 0.0461(9) Uani 1 1 d . . .
H17 H 0.1033 -0.2714 0.3031 0.055 Uiso 1 1 calc R . .
C18 C 0.1400(3) -0.4052(4) 0.4332(3) 0.0584(11) Uani 1 1 d . . .
H18 H 0.2067 -0.4537 0.4106 0.070 Uiso 1 1 calc R . .
C19 C 0.1027(4) -0.4420(3) 0.5309(3) 0.0656(12) Uani 1 1 d . . .
H19 H 0.1445 -0.5157 0.5746 0.079 Uiso 1 1 calc R . .
C20 C 0.0042(4) -0.3705(3) 0.5642(3) 0.0563(10) Uani 1 1 d . . .
H20 H -0.0197 -0.3967 0.6306 0.068 Uiso 1 1 calc R . .
C21 C -0.0609(3) -0.2598(3) 0.5010(2) 0.0367(8) Uani 1 1 d . . .
C22 C -0.1744(3) -0.1951(3) 0.5402(2) 0.0381(8) Uani 1 1 d . . .
C23 C -0.2780(3) -0.2027(3) 0.5064(3) 0.0539(10) Uani 1 1 d . . .
H23 H -0.2741 -0.2402 0.4565 0.065 Uiso 1 1 calc R . .
C24 C -0.3858(4) -0.1561(4) 0.5450(3) 0.0661(12) Uani 1 1 d . . .
H24 H -0.4539 -0.1614 0.5204 0.079 Uiso 1 1 calc R . .
C25 C -0.3933(3) -0.1023(4) 0.6190(3) 0.0607(11) Uani 1 1 d . . .
H25 H -0.4663 -0.0719 0.6459 0.073 Uiso 1 1 calc R . .
C26 C -0.2930(3) -0.0929(3) 0.6540(3) 0.0494(10) Uani 1 1 d . . .
H26 H -0.2989 -0.0557 0.7045 0.059 Uiso 1 1 calc R . .
C27 C -0.1826(3) -0.1379(3) 0.6156(2) 0.0369(8) Uani 1 1 d . . .
C28 C -0.0780(3) -0.1196(3) 0.6542(2) 0.0408(8) Uani 1 1 d . . .
C29 C 0.0762(3) 0.2229(3) -0.0704(2) 0.0402(8) Uani 1 1 d . . .
H29 H 0.0273 0.2089 -0.1120 0.048 Uiso 1 1 calc R . .
C30 C 0.1663(3) 0.2220(3) 0.0606(3) 0.0501(9) Uani 1 1 d . . .
H30 H 0.1912 0.2068 0.1282 0.060 Uiso 1 1 calc R . .
C31 C 0.2048(3) 0.2867(3) -0.0226(3) 0.0491(9) Uani 1 1 d . . .
H31 H 0.2602 0.3238 -0.0235 0.059 Uiso 1 1 calc R . .
C32 C 0.1565(3) 0.3490(3) -0.2129(2) 0.0500(10) Uani 1 1 d . . .
H32A H 0.1235 0.4329 -0.2230 0.060 Uiso 1 1 calc R . .
H32B H 0.1109 0.3293 -0.2570 0.060 Uiso 1 1 calc R . .
C33 C 0.2842(3) 0.3180(3) -0.2433(2) 0.0407(8) Uani 1 1 d . . .
C34 C 0.3385(3) 0.4014(3) -0.2666(3) 0.0540(10) Uani 1 1 d . . .
H34 H 0.2974 0.4766 -0.2626 0.065 Uiso 1 1 calc R . .
C35 C 0.4548(3) 0.3733(3) -0.2960(3) 0.0537(10) Uani 1 1 d . . .
H35 H 0.4907 0.4307 -0.3120 0.064 Uiso 1 1 calc R . .
C36 C 0.5182(3) 0.2639(3) -0.3021(2) 0.0449(9) Uani 1 1 d . . .
C37 C 0.4638(3) 0.1800(3) -0.2770(3) 0.0574(11) Uani 1 1 d . . .
H37 H 0.5054 0.1045 -0.2801 0.069 Uiso 1 1 calc R . .
C38 C 0.3475(3) 0.2070(3) -0.2472(3) 0.0541(10) Uani 1 1 d . . .
H38 H 0.3120 0.1492 -0.2298 0.065 Uiso 1 1 calc R . .
C39 C 0.6431(3) 0.2373(4) -0.3380(2) 0.0541(11) Uani 1 1 d . . .
H39A H 0.6773 0.2917 -0.3253 0.065 Uiso 1 1 calc R . .
H39B H 0.6906 0.1586 -0.2986 0.065 Uiso 1 1 calc R . .
C40 C 0.5687(3) 0.3245(3) -0.5254(3) 0.0530(10) Uani 1 1 d . . .
H40 H 0.4980 0.3812 -0.5185 0.064 Uiso 1 1 calc R . .
C41 C 0.6131(3) 0.3037(3) -0.6136(3) 0.0526(10) Uani 1 1 d . . .
H41 H 0.5772 0.3447 -0.6788 0.063 Uiso 1 1 calc R . .
C42 C 0.7355(3) 0.1829(3) -0.4924(3) 0.0494(10) Uani 1 1 d . . .
H42 H 0.8019 0.1234 -0.4563 0.059 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 O5 2.205(2) . ?
Cd1 N1 2.226(3) . ?
Cd1 O3 2.360(2) . ?
Cd1 O4 2.460(2) 2 ?
Cd1 O8 2.464(2) 2_556 ?
Cd1 O1 2.481(2) . ?
Cd1 O3 2.514(2) 2 ?
Zn1 O1 1.949(2) . ?
Zn1 O7 1.950(2) 2_556 ?
Zn1 O6 1.965(2) . ?
Zn1 N4 1.991(2) 1_456 ?
N1 C29 1.322(4) . ?
N1 C30 1.370(4) . ?
N2 C29 1.325(4) . ?
N2 C31 1.368(4) . ?
N2 C32 1.460(4) . ?
N3 C42 1.322(4) . ?
N3 C40 1.352(4) . ?
N3 C39 1.482(4) . ?
N4 C42 1.316(4) . ?
N4 C41 1.354(4) . ?
N4 Zn1 1.992(2) 1_654 ?
O1 C1 1.300(4) . ?
O2 C1 1.220(4) . ?
O3 C14 1.265(4) . ?
O3 Cd1 2.514(2) 2 ?
O4 C14 1.234(4) . ?
O4 Cd1 2.460(2) 2 ?
O5 C15 1.262(3) . ?
O6 C15 1.259(4) . ?
O7 C28 1.252(4) . ?
O7 Zn1 1.950(2) 2_556 ?
O8 C28 1.245(4) . ?
O8 Cd1 2.464(2) 2_556 ?
C1 C2 1.493(4) . ?
C2 C3 1.379(5) . ?
C2 C7 1.397(5) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.493(5) . ?
C8 C13 1.387(4) . ?
C8 C9 1.391(5) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.506(4) . ?
C15 C16 1.502(4) . ?
C16 C17 1.392(4) . ?
C16 C21 1.406(4) . ?
C17 C18 1.375(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.493(4) . ?
C22 C23 1.391(5) . ?
C22 C27 1.406(4) . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.498(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.344(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.511(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.371(5) . ?
C33 C38 1.371(5) . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(5) . ?
C36 C39 1.505(4) . ?
C37 C38 1.385(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.347(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 N1 173.49(9) . . ?
O5 Cd1 O3 101.57(8) . . ?
N1 Cd1 O3 84.91(9) . . ?
O5 Cd1 O4 96.30(9) . 2 ?
N1 Cd1 O4 81.05(9) . 2 ?
O3 Cd1 O4 118.17(7) . 2 ?
O5 Cd1 O8 87.68(8) . 2_556 ?
N1 Cd1 O8 85.92(9) . 2_556 ?
O3 Cd1 O8 161.13(8) . 2_556 ?
O4 Cd1 O8 76.45(7) 2 2_556 ?
O5 Cd1 O1 87.13(8) . . ?
N1 Cd1 O1 92.77(8) . . ?
O3 Cd1 O1 85.21(7) . . ?
O4 Cd1 O1 154.83(7) 2 . ?
O8 Cd1 O1 78.80(7) 2_556 . ?
O5 Cd1 O3 91.28(7) . 2 ?
N1 Cd1 O3 91.74(8) . 2 ?
O3 Cd1 O3 68.69(9) . 2 ?
O4 Cd1 O3 52.10(7) 2 2 ?
O8 Cd1 O3 128.10(8) 2_556 2 ?
O1 Cd1 O3 152.99(7) . 2 ?
O1 Zn1 O7 115.67(10) . 2_556 ?
O1 Zn1 O6 109.56(9) . . ?
O7 Zn1 O6 103.83(11) 2_556 . ?
O1 Zn1 N4 123.54(10) . 1_456 ?
O7 Zn1 N4 99.19(10) 2_556 1_456 ?
O6 Zn1 N4 102.71(10) . 1_456 ?
C29 N1 C30 104.9(3) . . ?
C29 N1 Cd1 125.8(2) . . ?
C30 N1 Cd1 128.3(2) . . ?
C29 N2 C31 107.5(3) . . ?
C29 N2 C32 126.8(3) . . ?
C31 N2 C32 125.7(3) . . ?
C42 N3 C40 107.1(3) . . ?
C42 N3 C39 125.2(3) . . ?
C40 N3 C39 127.6(3) . . ?
C42 N4 C41 105.0(3) . . ?
C42 N4 Zn1 120.1(2) . 1_654 ?
C41 N4 Zn1 134.3(2) . 1_654 ?
C1 O1 Zn1 110.46(19) . . ?
C1 O1 Cd1 122.4(2) . . ?
Zn1 O1 Cd1 102.72(9) . . ?
C14 O3 Cd1 146.3(2) . . ?
C14 O3 Cd1 90.42(18) . 2 ?
Cd1 O3 Cd1 111.31(9) . 2 ?
C14 O4 Cd1 93.7(2) . 2 ?
C15 O5 Cd1 131.3(2) . . ?
C15 O6 Zn1 126.5(2) . . ?
C28 O7 Zn1 115.2(2) . 2_556 ?
C28 O8 Cd1 148.7(2) . 2_556 ?
O2 C1 O1 121.9(3) . . ?
O2 C1 C2 120.5(3) . . ?
O1 C1 C2 117.6(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 118.2(3) . . ?
C7 C2 C1 121.6(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 117.3(4) . . ?
C2 C7 C8 122.7(3) . . ?
C6 C7 C8 119.8(3) . . ?
C13 C8 C9 119.1(3) . . ?
C13 C8 C7 121.5(3) . . ?
C9 C8 C7 119.3(3) . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.5(3) . . ?
C8 C13 C14 122.2(3) . . ?
C12 C13 C14 118.2(3) . . ?
O4 C14 O3 121.9(3) . . ?
O4 C14 C13 119.3(3) . . ?
O3 C14 C13 118.7(3) . . ?
O6 C15 O5 125.3(3) . . ?
O6 C15 C16 117.5(3) . . ?
O5 C15 C16 117.2(3) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 C15 117.4(3) . . ?
C21 C16 C15 123.2(3) . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 118.1(3) . . ?
C20 C21 C22 117.3(3) . . ?
C16 C21 C22 124.3(3) . . ?
C23 C22 C27 118.1(3) . . ?
C23 C22 C21 116.8(3) . . ?
C27 C22 C21 124.8(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 118.9(3) . . ?
C26 C27 C28 118.3(3) . . ?
C22 C27 C28 122.8(3) . . ?
O8 C28 O7 124.0(3) . . ?
O8 C28 C27 118.3(3) . . ?
O7 C28 C27 117.6(3) . . ?
N1 C29 N2 111.6(3) . . ?
N1 C29 H29 124.2 . . ?
N2 C29 H29 124.2 . . ?
C31 C30 N1 110.1(3) . . ?
C31 C30 H30 125.0 . . ?
N1 C30 H30 125.0 . . ?
C30 C31 N2 105.9(3) . . ?
C30 C31 H31 127.1 . . ?
N2 C31 H31 127.1 . . ?
N2 C32 C33 111.7(3) . . ?
N2 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N2 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C38 119.1(3) . . ?
C34 C33 C32 119.9(3) . . ?
C38 C33 C32 121.0(3) . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 121.9(4) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 118.1(3) . . ?
C35 C36 C39 120.6(4) . . ?
C37 C36 C39 121.3(3) . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.6(4) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
N3 C39 C36 111.9(3) . . ?
N3 C39 H39A 109.2 . . ?
C36 C39 H39A 109.2 . . ?
N3 C39 H39B 109.2 . . ?
C36 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 N3 106.3(3) . . ?
C41 C40 H40 126.8 . . ?
N3 C40 H40 126.8 . . ?
C40 C41 N4 109.8(3) . . ?
C40 C41 H41 125.1 . . ?
N4 C41 H41 125.1 . . ?
N4 C42 N3 111.8(3) . . ?
N4 C42 H42 124.1 . . ?
N3 C42 H42 124.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd1 N1 C29 170.2(7) . . . . ?
O3 Cd1 N1 C29 -15.8(3) . . . . ?
O4 Cd1 N1 C29 103.8(3) 2 . . . ?
O8 Cd1 N1 C29 -179.3(3) 2_556 . . . ?
O1 Cd1 N1 C29 -100.8(3) . . . . ?
O3 Cd1 N1 C29 52.6(3) 2 . . . ?
O5 Cd1 N1 C30 3.3(9) . . . . ?
O3 Cd1 N1 C30 177.2(3) . . . . ?
O4 Cd1 N1 C30 -63.2(3) 2 . . . ?
O8 Cd1 N1 C30 13.7(3) 2_556 . . . ?
O1 Cd1 N1 C30 92.3(3) . . . . ?
O3 Cd1 N1 C30 -114.4(3) 2 . . . ?
O7 Zn1 O1 C1 -64.9(2) 2_556 . . . ?
O6 Zn1 O1 C1 178.3(2) . . . . ?
N4 Zn1 O1 C1 57.2(2) 1_456 . . . ?
O7 Zn1 O1 Cd1 67.22(12) 2_556 . . . ?
O6 Zn1 O1 Cd1 -49.66(11) . . . . ?
N4 Zn1 O1 Cd1 -170.70(10) 1_456 . . . ?
O5 Cd1 O1 C1 172.9(2) . . . . ?
N1 Cd1 O1 C1 -0.6(2) . . . . ?
O3 Cd1 O1 C1 -85.2(2) . . . . ?
O4 Cd1 O1 C1 74.2(3) 2 . . . ?
O8 Cd1 O1 C1 84.7(2) 2_556 . . . ?
O3 Cd1 O1 C1 -99.9(3) 2 . . . ?
O5 Cd1 O1 Zn1 48.34(10) . . . . ?
N1 Cd1 O1 Zn1 -125.14(10) . . . . ?
O3 Cd1 O1 Zn1 150.21(10) . . . . ?
O4 Cd1 O1 Zn1 -50.4(2) 2 . . . ?
O8 Cd1 O1 Zn1 -39.86(9) 2_556 . . . ?
O3 Cd1 O1 Zn1 135.54(13) 2 . . . ?
O5 Cd1 O3 C14 40.0(4) . . . . ?
N1 Cd1 O3 C14 -139.4(4) . . . . ?
O4 Cd1 O3 C14 143.6(4) 2 . . . ?
O8 Cd1 O3 C14 -78.2(5) 2_556 . . . ?
O1 Cd1 O3 C14 -46.1(4) . . . . ?
O3 Cd1 O3 C14 126.8(4) 2 . . . ?
O5 Cd1 O3 Cd1 -86.83(10) . . . 2 ?
N1 Cd1 O3 Cd1 93.87(10) . . . 2 ?
O4 Cd1 O3 Cd1 16.87(13) 2 . . 2 ?
O8 Cd1 O3 Cd1 155.1(2) 2_556 . . 2 ?
O1 Cd1 O3 Cd1 -172.91(10) . . . 2 ?
O3 Cd1 O3 Cd1 0.0 2 . . 2 ?
N1 Cd1 O5 C15 33.9(9) . . . . ?
O3 Cd1 O5 C15 -140.0(3) . . . . ?
O4 Cd1 O5 C15 99.5(3) 2 . . . ?
O8 Cd1 O5 C15 23.4(3) 2_556 . . . ?
O1 Cd1 O5 C15 -55.5(3) . . . . ?
O3 Cd1 O5 C15 151.5(3) 2 . . . ?
O1 Zn1 O6 C15 39.7(3) . . . . ?
O7 Zn1 O6 C15 -84.4(3) 2_556 . . . ?
N4 Zn1 O6 C15 172.7(3) 1_456 . . . ?
Zn1 O1 C1 O2 5.2(4) . . . . ?
Cd1 O1 C1 O2 -115.8(3) . . . . ?
Zn1 O1 C1 C2 -175.2(2) . . . . ?
Cd1 O1 C1 C2 63.8(4) . . . . ?
O2 C1 C2 C3 40.5(5) . . . . ?
O1 C1 C2 C3 -139.1(3) . . . . ?
O2 C1 C2 C7 -138.2(4) . . . . ?
O1 C1 C2 C7 42.2(4) . . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C3 C2 C7 C6 1.0(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C3 C2 C7 C8 -174.2(3) . . . . ?
C1 C2 C7 C8 4.5(5) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C5 C6 C7 C8 174.9(4) . . . . ?
C2 C7 C8 C13 -111.6(4) . . . . ?
C6 C7 C8 C13 73.4(4) . . . . ?
C2 C7 C8 C9 72.1(4) . . . . ?
C6 C7 C8 C9 -102.9(4) . . . . ?
C13 C8 C9 C10 1.2(5) . . . . ?
C7 C8 C9 C10 177.5(3) . . . . ?
C8 C9 C10 C11 -2.1(6) . . . . ?
C9 C10 C11 C12 1.2(7) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C9 C8 C13 C12 0.7(5) . . . . ?
C7 C8 C13 C12 -175.6(3) . . . . ?
C9 C8 C13 C14 -176.6(3) . . . . ?
C7 C8 C13 C14 7.2(5) . . . . ?
C11 C12 C13 C8 -1.6(5) . . . . ?
C11 C12 C13 C14 175.8(4) . . . . ?
Cd1 O4 C14 O3 14.3(3) 2 . . . ?
Cd1 O4 C14 C13 -162.1(3) 2 . . . ?
Cd1 O3 C14 O4 -145.7(3) . . . . ?
Cd1 O3 C14 O4 -14.0(3) 2 . . . ?
Cd1 O3 C14 C13 30.7(5) . . . . ?
Cd1 O3 C14 C13 162.4(3) 2 . . . ?
C8 C13 C14 O4 -125.9(4) . . . . ?
C12 C13 C14 O4 56.8(4) . . . . ?
C8 C13 C14 O3 57.6(4) . . . . ?
C12 C13 C14 O3 -119.7(4) . . . . ?
Zn1 O6 C15 O5 -31.4(5) . . . . ?
Zn1 O6 C15 C16 146.8(2) . . . . ?
Cd1 O5 C15 O6 48.9(5) . . . . ?
Cd1 O5 C15 C16 -129.4(3) . . . . ?
O6 C15 C16 C17 -156.7(3) . . . . ?
O5 C15 C16 C17 21.7(4) . . . . ?
O6 C15 C16 C21 17.9(5) . . . . ?
O5 C15 C16 C21 -163.7(3) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
C15 C16 C17 C18 174.4(3) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C16 -0.7(6) . . . . ?
C19 C20 C21 C22 172.9(4) . . . . ?
C17 C16 C21 C20 0.8(5) . . . . ?
C15 C16 C21 C20 -173.7(3) . . . . ?
C17 C16 C21 C22 -172.3(3) . . . . ?
C15 C16 C21 C22 13.2(5) . . . . ?
C20 C21 C22 C23 -97.0(4) . . . . ?
C16 C21 C22 C23 76.2(4) . . . . ?
C20 C21 C22 C27 76.2(4) . . . . ?
C16 C21 C22 C27 -110.6(4) . . . . ?
C27 C22 C23 C24 0.0(6) . . . . ?
C21 C22 C23 C24 173.7(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C22 -0.6(5) . . . . ?
C25 C26 C27 C28 177.3(3) . . . . ?
C23 C22 C27 C26 0.8(5) . . . . ?
C21 C22 C27 C26 -172.4(3) . . . . ?
C23 C22 C27 C28 -177.1(3) . . . . ?
C21 C22 C27 C28 9.8(5) . . . . ?
Cd1 O8 C28 O7 -29.6(7) 2_556 . . . ?
Cd1 O8 C28 C27 151.4(3) 2_556 . . . ?
Zn1 O7 C28 O8 9.1(5) 2_556 . . . ?
Zn1 O7 C28 C27 -171.9(2) 2_556 . . . ?
C26 C27 C28 O8 5.1(5) . . . . ?
C22 C27 C28 O8 -177.0(3) . . . . ?
C26 C27 C28 O7 -174.0(3) . . . . ?
C22 C27 C28 O7 3.9(5) . . . . ?
C30 N1 C29 N2 -0.6(4) . . . . ?
Cd1 N1 C29 N2 -170.0(2) . . . . ?
C31 N2 C29 N1 0.6(4) . . . . ?
C32 N2 C29 N1 -177.8(3) . . . . ?
C29 N1 C30 C31 0.3(4) . . . . ?
Cd1 N1 C30 C31 169.4(2) . . . . ?
N1 C30 C31 N2 0.1(4) . . . . ?
C29 N2 C31 C30 -0.4(4) . . . . ?
C32 N2 C31 C30 178.0(3) . . . . ?
C29 N2 C32 C33 -127.8(3) . . . . ?
C31 N2 C32 C33 54.1(5) . . . . ?
N2 C32 C33 C34 -113.1(4) . . . . ?
N2 C32 C33 C38 66.3(4) . . . . ?
C38 C33 C34 C35 1.6(5) . . . . ?
C32 C33 C34 C35 -178.9(3) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C34 C35 C36 C37 -0.6(6) . . . . ?
C34 C35 C36 C39 177.8(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C39 C36 C37 C38 -177.9(3) . . . . ?
C34 C33 C38 C37 -1.7(5) . . . . ?
C32 C33 C38 C37 178.8(3) . . . . ?
C36 C37 C38 C33 0.7(6) . . . . ?
C42 N3 C39 C36 -148.2(4) . . . . ?
C40 N3 C39 C36 36.9(5) . . . . ?
C35 C36 C39 N3 -96.5(4) . . . . ?
C37 C36 C39 N3 81.9(4) . . . . ?
C42 N3 C40 C41 0.5(4) . . . . ?
C39 N3 C40 C41 176.2(3) . . . . ?
N3 C40 C41 N4 0.0(5) . . . . ?
C42 N4 C41 C40 -0.4(4) . . . . ?
Zn1 N4 C41 C40 -171.2(3) 1_654 . . . ?
C41 N4 C42 N3 0.8(4) . . . . ?
Zn1 N4 C42 N3 173.2(2) 1_654 . . . ?
C40 N3 C42 N4 -0.8(4) . . . . ?
C39 N3 C42 N4 -176.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.069

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

data_K4
_database_code_depnum_ccdc_archive 'CCDC 721107'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Cd N4 O8 S'
_chemical_formula_weight         690.99

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   5.9273(12)
_cell_length_b                   26.321(5)
_cell_length_c                   17.508(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.428(3)
_cell_angle_gamma                90.00
_cell_volume                     2714.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5406
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.57

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13525
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4784
_reflns_number_gt                3868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4784
_refine_ls_number_parameters     383
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.45501(3) 0.387785(7) 0.689927(11) 0.02830(7) Uani 1 1 d . . .
N1 N 0.5432(4) 0.46026(8) 0.62646(12) 0.0311(5) Uani 1 1 d . . .
N2 N 0.4776(4) 0.53744(8) 0.58198(12) 0.0344(6) Uani 1 1 d . . .
N3 N -0.3678(4) 0.81345(8) 0.75209(13) 0.0335(6) Uani 1 1 d . . .
N4 N -0.2163(4) 0.75613(8) 0.68176(13) 0.0321(5) Uani 1 1 d . . .
O1 O 0.6790(3) 0.34017(7) 0.61197(10) 0.0364(5) Uani 1 1 d . . .
O2 O 0.3940(4) 0.31163(7) 0.52908(12) 0.0464(6) Uani 1 1 d . . .
O3 O 0.8001(4) -0.06342(7) 0.74890(11) 0.0460(5) Uani 1 1 d . . .
O4 O 0.4990(4) -0.05653(10) 0.66313(17) 0.0807(9) Uani 1 1 d . . .
O5 O 1.0780(5) 0.10710(8) 0.42946(12) 0.0701(8) Uani 1 1 d . . .
O6 O 1.3530(4) 0.12559(8) 0.54355(16) 0.0688(8) Uani 1 1 d . . .
O1W O 0.8002(4) 0.38828(8) 0.76853(12) 0.0442(5) Uani 1 1 d D . .
O2W O 0.1338(3) 0.38112(7) 0.59092(11) 0.0395(5) Uani 1 1 d D . .
S1 S 1.12553(15) 0.11834(3) 0.51006(5) 0.0448(2) Uani 1 1 d . . .
C1 C 0.5865(5) 0.30775(10) 0.56467(16) 0.0316(7) Uani 1 1 d . . .
C2 C 0.7244(5) 0.26090(9) 0.55085(14) 0.0267(6) Uani 1 1 d . . .
C3 C 0.9381(5) 0.25318(10) 0.59067(15) 0.0335(7) Uani 1 1 d . . .
H3 H 0.9992 0.2775 0.6256 0.040 Uiso 1 1 calc R . .
C4 C 1.0606(5) 0.20981(10) 0.57891(16) 0.0358(7) Uani 1 1 d . . .
H4 H 1.2032 0.2048 0.6058 0.043 Uiso 1 1 calc R . .
C5 C 0.9695(5) 0.17394(10) 0.52688(16) 0.0309(7) Uani 1 1 d . . .
C6 C 0.7598(5) 0.18097(10) 0.48591(17) 0.0372(7) Uani 1 1 d . . .
H6 H 0.7013 0.1569 0.4502 0.045 Uiso 1 1 calc R . .
C7 C 0.6369(5) 0.22428(10) 0.49848(16) 0.0349(7) Uani 1 1 d . . .
H7 H 0.4941 0.2290 0.4716 0.042 Uiso 1 1 calc R . .
C8 C 0.6928(6) -0.04441(11) 0.6889(2) 0.0433(8) Uani 1 1 d . . .
C9 C 0.8104(5) -0.00367(10) 0.64595(15) 0.0309(7) Uani 1 1 d . . .
C10 C 1.0224(5) 0.01471(11) 0.67098(17) 0.0434(8) Uani 1 1 d . . .
H10 H 1.1010 0.0019 0.7158 0.052 Uiso 1 1 calc R . .
C11 C 1.1207(5) 0.05238(11) 0.62969(17) 0.0436(8) Uani 1 1 d . . .
H11 H 1.2634 0.0652 0.6471 0.052 Uiso 1 1 calc R . .
C12 C 1.0046(5) 0.07028(9) 0.56319(16) 0.0327(7) Uani 1 1 d . . .
C13 C 0.7929(6) 0.05172(11) 0.53692(17) 0.0464(8) Uani 1 1 d . . .
H13 H 0.7157 0.0636 0.4913 0.056 Uiso 1 1 calc R . .
C14 C 0.6981(6) 0.01527(11) 0.57950(18) 0.0473(8) Uani 1 1 d . . .
H14 H 0.5536 0.0031 0.5627 0.057 Uiso 1 1 calc R . .
C15 C 0.3878(5) 0.49229(10) 0.59744(15) 0.0350(7) Uani 1 1 d . . .
H15 H 0.2339 0.4847 0.5886 0.042 Uiso 1 1 calc R . .
C16 C 0.7441(5) 0.48623(11) 0.62970(16) 0.0389(7) Uani 1 1 d . . .
H16 H 0.8857 0.4730 0.6476 0.047 Uiso 1 1 calc R . .
C17 C 0.7054(6) 0.53391(11) 0.60288(17) 0.0436(8) Uani 1 1 d . . .
H17 H 0.8129 0.5593 0.5994 0.052 Uiso 1 1 calc R . .
C18 C 0.3514(6) 0.58283(11) 0.55603(16) 0.0481(9) Uani 1 1 d . . .
H18A H 0.2237 0.5729 0.5195 0.058 Uiso 1 1 calc R . .
H18B H 0.4489 0.6046 0.5293 0.058 Uiso 1 1 calc R . .
C19 C 0.2637(5) 0.61299(10) 0.62010(15) 0.0317(7) Uani 1 1 d . . .
C20 C 0.3079(6) 0.60022(11) 0.69725(16) 0.0436(8) Uani 1 1 d . . .
H20 H 0.3951 0.5717 0.7117 0.052 Uiso 1 1 calc R . .
C21 C 0.2230(6) 0.62973(11) 0.75263(16) 0.0440(8) Uani 1 1 d . . .
H21 H 0.2526 0.6208 0.8042 0.053 Uiso 1 1 calc R . .
C22 C 0.0949(5) 0.67226(11) 0.73239(15) 0.0379(7) Uani 1 1 d . . .
H22 H 0.0385 0.6918 0.7702 0.045 Uiso 1 1 calc R . .
C23 C 0.0496(4) 0.68596(10) 0.65554(15) 0.0280(6) Uani 1 1 d . . .
C24 C 0.1325(4) 0.65548(10) 0.60071(15) 0.0298(6) Uani 1 1 d . . .
H24 H 0.0988 0.6638 0.5491 0.036 Uiso 1 1 calc R . .
C25 C -0.2029(5) 0.80376(10) 0.70987(15) 0.0352(7) Uani 1 1 d . . .
H25 H -0.0909 0.8270 0.7006 0.042 Uiso 1 1 calc R . .
C26 C -0.4944(5) 0.76976(10) 0.75059(17) 0.0403(8) Uani 1 1 d . . .
H26 H -0.6233 0.7651 0.7756 0.048 Uiso 1 1 calc R . .
C27 C -0.4031(5) 0.73459(11) 0.70733(17) 0.0416(8) Uani 1 1 d . . .
H27 H -0.4572 0.7019 0.6969 0.050 Uiso 1 1 calc R . .
C28 C -0.0702(5) 0.73435(10) 0.62849(15) 0.0378(7) Uani 1 1 d . . .
H28A H 0.0432 0.7594 0.6188 0.045 Uiso 1 1 calc R . .
H28B H -0.1616 0.7276 0.5801 0.045 Uiso 1 1 calc R . .
H1WA H 0.7493 0.3971 0.8062 0.084(15) Uiso 1 1 d RD . .
H2WA H -0.0039 0.3691 0.6021 0.071(12) Uiso 1 1 d RD . .
H1WB H 0.9295 0.4089 0.7592 0.132(19) Uiso 1 1 d RD . .
H2WB H 0.1770 0.3488 0.5762 0.137(18) Uiso 1 1 d RD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.290(2) 2_546 ?
Cd1 N1 2.297(2) . ?
Cd1 O3 2.334(2) 2_656 ?
Cd1 O1W 2.335(2) . ?
Cd1 O1 2.3669(18) . ?
Cd1 O2W 2.433(2) . ?
N1 C15 1.309(3) . ?
N1 C16 1.368(3) . ?
N2 C15 1.342(3) . ?
N2 C17 1.362(4) . ?
N2 C18 1.455(3) . ?
N3 C25 1.315(3) . ?
N3 C26 1.372(3) . ?
N3 Cd1 2.290(2) 2_556 ?
N4 C25 1.346(3) . ?
N4 C27 1.364(3) . ?
N4 C28 1.459(3) . ?
O1 C1 1.270(3) . ?
O2 C1 1.242(3) . ?
O3 C8 1.268(4) . ?
O3 Cd1 2.334(2) 2_646 ?
O4 C8 1.228(4) . ?
O5 S1 1.439(2) . ?
O6 S1 1.422(3) . ?
O1W H1WA 0.7900 . ?
O1W H1WB 0.9681 . ?
O2W H2WA 0.9164 . ?
O2W H2WB 0.9325 . ?
S1 C12 1.769(3) . ?
S1 C5 1.773(3) . ?
C1 C2 1.514(4) . ?
C2 C7 1.390(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.523(4) . ?
C9 C14 1.368(4) . ?
C9 C10 1.371(4) . ?
C10 C11 1.393(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.351(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.513(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.383(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 C28 1.509(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.347(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N1 177.30(8) 2_546 . ?
N3 Cd1 O3 94.40(7) 2_546 2_656 ?
N1 Cd1 O3 87.66(7) . 2_656 ?
N3 Cd1 O1W 88.28(8) 2_546 . ?
N1 Cd1 O1W 92.78(8) . . ?
O3 Cd1 O1W 107.26(8) 2_656 . ?
N3 Cd1 O1 88.41(7) 2_546 . ?
N1 Cd1 O1 89.31(7) . . ?
O3 Cd1 O1 171.98(7) 2_656 . ?
O1W Cd1 O1 80.30(7) . . ?
N3 Cd1 O2W 93.25(7) 2_546 . ?
N1 Cd1 O2W 85.27(7) . . ?
O3 Cd1 O2W 82.59(7) 2_656 . ?
O1W Cd1 O2W 169.90(7) . . ?
O1 Cd1 O2W 89.76(7) . . ?
C15 N1 C16 105.4(2) . . ?
C15 N1 Cd1 122.30(19) . . ?
C16 N1 Cd1 129.70(18) . . ?
C15 N2 C17 106.8(2) . . ?
C15 N2 C18 126.0(3) . . ?
C17 N2 C18 126.8(3) . . ?
C25 N3 C26 105.4(2) . . ?
C25 N3 Cd1 129.36(18) . 2_556 ?
C26 N3 Cd1 125.06(18) . 2_556 ?
C25 N4 C27 106.5(2) . . ?
C25 N4 C28 125.8(2) . . ?
C27 N4 C28 127.5(2) . . ?
C1 O1 Cd1 120.18(18) . . ?
C8 O3 Cd1 107.8(2) . 2_646 ?
Cd1 O1W H1WA 95.8 . . ?
Cd1 O1W H1WB 124.1 . . ?
H1WA O1W H1WB 111.1 . . ?
Cd1 O2W H2WA 121.2 . . ?
Cd1 O2W H2WB 92.6 . . ?
H2WA O2W H2WB 91.4 . . ?
O6 S1 O5 120.32(16) . . ?
O6 S1 C12 107.49(14) . . ?
O5 S1 C12 108.80(14) . . ?
O6 S1 C5 107.99(14) . . ?
O5 S1 C5 106.51(14) . . ?
C12 S1 C5 104.68(12) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 118.0(3) . . ?
O1 C1 C2 116.7(3) . . ?
C7 C2 C3 118.8(2) . . ?
C7 C2 C1 120.1(3) . . ?
C3 C2 C1 121.1(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 S1 118.8(2) . . ?
C4 C5 S1 120.1(2) . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O3 124.3(3) . . ?
O4 C8 C9 117.6(3) . . ?
O3 C8 C9 118.1(3) . . ?
C14 C9 C10 119.0(3) . . ?
C14 C9 C8 118.0(3) . . ?
C10 C9 C8 123.0(3) . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 S1 119.9(2) . . ?
C13 C12 S1 119.1(2) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C9 C14 C13 121.7(3) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N1 C15 N2 111.8(3) . . ?
N1 C15 H15 124.1 . . ?
N2 C15 H15 124.1 . . ?
C17 C16 N1 109.7(3) . . ?
C17 C16 H16 125.2 . . ?
N1 C16 H16 125.2 . . ?
C16 C17 N2 106.3(3) . . ?
C16 C17 H17 126.8 . . ?
N2 C17 H17 126.8 . . ?
N2 C18 C19 114.0(2) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 118.3(2) . . ?
C24 C19 C18 118.2(2) . . ?
C20 C19 C18 123.5(2) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C28 117.6(2) . . ?
C22 C23 C28 123.8(2) . . ?
C23 C24 C19 122.2(2) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
N3 C25 N4 111.7(3) . . ?
N3 C25 H25 124.2 . . ?
N4 C25 H25 124.2 . . ?
C27 C26 N3 109.5(3) . . ?
C27 C26 H26 125.3 . . ?
N3 C26 H26 125.3 . . ?
C26 C27 N4 106.9(3) . . ?
C26 C27 H27 126.5 . . ?
N4 C27 H27 126.5 . . ?
N4 C28 C23 115.0(2) . . ?
N4 C28 H28A 108.5 . . ?
C23 C28 H28A 108.5 . . ?
N4 C28 H28B 108.5 . . ?
C23 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?

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
N3 Cd1 N1 C15 96.9(17) 2_546 . . . ?
O3 Cd1 N1 C15 -42.9(2) 2_656 . . . ?
O1W Cd1 N1 C15 -150.1(2) . . . . ?
O1 Cd1 N1 C15 129.7(2) . . . . ?
O2W Cd1 N1 C15 39.9(2) . . . . ?
N3 Cd1 N1 C16 -104.2(17) 2_546 . . . ?
O3 Cd1 N1 C16 116.0(2) 2_656 . . . ?
O1W Cd1 N1 C16 8.9(2) . . . . ?
O1 Cd1 N1 C16 -71.4(2) . . . . ?
O2W Cd1 N1 C16 -161.2(2) . . . . ?
N3 Cd1 O1 C1 64.39(19) 2_546 . . . ?
N1 Cd1 O1 C1 -114.14(19) . . . . ?
O3 Cd1 O1 C1 -46.3(6) 2_656 . . . ?
O1W Cd1 O1 C1 152.9(2) . . . . ?
O2W Cd1 O1 C1 -28.87(19) . . . . ?
Cd1 O1 C1 O2 33.6(3) . . . . ?
Cd1 O1 C1 C2 -146.68(17) . . . . ?
O2 C1 C2 C7 1.3(4) . . . . ?
O1 C1 C2 C7 -178.4(2) . . . . ?
O2 C1 C2 C3 -177.8(2) . . . . ?
O1 C1 C2 C3 2.5(4) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C5 S1 179.2(2) . . . . ?
O6 S1 C5 C6 165.7(2) . . . . ?
O5 S1 C5 C6 35.2(3) . . . . ?
C12 S1 C5 C6 -80.0(2) . . . . ?
O6 S1 C5 C4 -12.8(3) . . . . ?
O5 S1 C5 C4 -143.4(2) . . . . ?
C12 S1 C5 C4 101.5(2) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
S1 C5 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 -179.2(2) . . . . ?
Cd1 O3 C8 O4 -10.0(4) 2_646 . . . ?
Cd1 O3 C8 C9 169.65(19) 2_646 . . . ?
O4 C8 C9 C14 -3.0(4) . . . . ?
O3 C8 C9 C14 177.3(3) . . . . ?
O4 C8 C9 C10 176.9(3) . . . . ?
O3 C8 C9 C10 -2.8(4) . . . . ?
C14 C9 C10 C11 0.5(5) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 S1 179.7(2) . . . . ?
O6 S1 C12 C11 8.1(3) . . . . ?
O5 S1 C12 C11 139.9(2) . . . . ?
C5 S1 C12 C11 -106.5(3) . . . . ?
O6 S1 C12 C13 -172.4(2) . . . . ?
O5 S1 C12 C13 -40.6(3) . . . . ?
C5 S1 C12 C13 73.0(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
S1 C12 C13 C14 -178.5(2) . . . . ?
C10 C9 C14 C13 0.7(5) . . . . ?
C8 C9 C14 C13 -179.4(3) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C16 N1 C15 N2 -0.1(3) . . . . ?
Cd1 N1 C15 N2 163.23(17) . . . . ?
C17 N2 C15 N1 -0.3(3) . . . . ?
C18 N2 C15 N1 -174.0(2) . . . . ?
C15 N1 C16 C17 0.4(3) . . . . ?
Cd1 N1 C16 C17 -161.19(19) . . . . ?
N1 C16 C17 N2 -0.6(3) . . . . ?
C15 N2 C17 C16 0.5(3) . . . . ?
C18 N2 C17 C16 174.2(2) . . . . ?
C15 N2 C18 C19 82.1(4) . . . . ?
C17 N2 C18 C19 -90.4(4) . . . . ?
N2 C18 C19 C24 -177.0(3) . . . . ?
N2 C18 C19 C20 3.0(5) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C18 C19 C20 C21 179.7(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C28 -174.1(3) . . . . ?
C22 C23 C24 C19 -2.0(4) . . . . ?
C28 C23 C24 C19 173.6(3) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C18 C19 C24 C23 -178.4(3) . . . . ?
C26 N3 C25 N4 -0.4(3) . . . . ?
Cd1 N3 C25 N4 -175.98(17) 2_556 . . . ?
C27 N4 C25 N3 0.6(3) . . . . ?
C28 N4 C25 N3 175.4(2) . . . . ?
C25 N3 C26 C27 -0.1(3) . . . . ?
Cd1 N3 C26 C27 175.80(19) 2_556 . . . ?
N3 C26 C27 N4 0.4(3) . . . . ?
C25 N4 C27 C26 -0.6(3) . . . . ?
C28 N4 C27 C26 -175.2(2) . . . . ?
C25 N4 C28 C23 124.6(3) . . . . ?
C27 N4 C28 C23 -61.7(4) . . . . ?
C24 C23 C28 N4 160.7(2) . . . . ?
C22 C23 C28 N4 -23.9(4) . . . . ?

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 H1WA O4 0.79 2.03 2.676(3) 139 2_656
O1W H1WB O3 0.97 1.78 2.736(3) 168 2_756
O2W H2WA O1 0.92 2.05 2.964(3) 172 1_455
O2W H2WB O2 0.93 1.88 2.696(3) 145 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.081

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

data_K5
_database_code_depnum_ccdc_archive 'CCDC 721108'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cd N4 O6 S'
_chemical_formula_sum            'C34 H26 Cd N4 O6 S'
_chemical_formula_weight         731.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   6.1615(5)
_cell_length_b                   16.4514(13)
_cell_length_c                   15.1503(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4330(10)
_cell_angle_gamma                90.00
_cell_volume                     1514.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4033
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.14

_exptl_crystal_description       pillar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7740
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7898
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5385
_reflns_number_gt                4992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_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)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_number_reflns         5385
_refine_ls_number_parameters     416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.11448(3) 0.26394(2) 0.108137(12) 0.03770(7) Uani 1 1 d . . 1
N1 N 0.8661(7) 0.3646(2) 0.0918(2) 0.0393(9) Uani 1 1 d . A 1
N2 N 0.6121(5) 0.4516(2) 0.11472(19) 0.0363(8) Uani 1 1 d . A 1
N3 N 0.0997(7) 0.6554(2) 0.8894(2) 0.0413(10) Uani 1 1 d . . 1
N4 N 0.3496(6) 0.5748(2) 0.8505(2) 0.0413(9) Uani 1 1 d . A 1
O1 O 1.0760(3) 0.2620(3) 0.28215(13) 0.0561(6) Uani 1 1 d . . 1
O2 O 1.3831(3) 0.2701(3) 0.22497(12) 0.0450(5) Uani 1 1 d . . 1
O3 O 1.2549(6) 0.3265(2) 0.9877(2) 0.0547(9) Uani 1 1 d . . 1
O4 O 1.3250(7) 0.1964(2) 1.0082(2) 0.0596(10) Uani 1 1 d . . 1
O5 O 1.9679(7) 0.1884(3) 0.6604(3) 0.0653(12) Uani 1 1 d . . 1
O6 O 1.9681(7) 0.3377(3) 0.6643(2) 0.0618(11) Uani 1 1 d . . 1
S1 S 1.84614(12) 0.26320(13) 0.65671(4) 0.04466(18) Uani 1 1 d . . 1
C1 C 1.2790(5) 0.2660(4) 0.29144(17) 0.0388(6) Uani 1 1 d . . 1
C2 C 1.4164(4) 0.2663(5) 0.38304(16) 0.0365(6) Uani 1 1 d . . 1
C3 C 1.3281(6) 0.2360(2) 0.4554(2) 0.0438(9) Uani 1 1 d . . 1
H3 H 1.1850 0.2160 0.4466 0.053 Uiso 1 1 calc R . 1
C4 C 1.4523(6) 0.2355(2) 0.5406(2) 0.0443(9) Uani 1 1 d . . 1
H4 H 1.3932 0.2151 0.5887 0.053 Uiso 1 1 calc R . 1
C5 C 1.6633(4) 0.2655(4) 0.55320(16) 0.0380(6) Uani 1 1 d . . 1
C6 C 1.7508(6) 0.2963(2) 0.4816(2) 0.0496(10) Uani 1 1 d . . 1
H6 H 1.8916 0.3184 0.4907 0.060 Uiso 1 1 calc R . 1
C7 C 1.6284(6) 0.2942(2) 0.3967(2) 0.0494(10) Uani 1 1 d . . 1
H7 H 1.6908 0.3119 0.3483 0.059 Uiso 1 1 calc R . 1
C8 C 1.3376(5) 0.2618(4) 0.96630(18) 0.0434(7) Uani 1 1 d . . 1
C9 C 1.4605(5) 0.2636(5) 0.88787(16) 0.0389(6) Uani 1 1 d . . 1
C10 C 1.4014(6) 0.3152(2) 0.8169(2) 0.0450(9) Uani 1 1 d . . 1
H10 H 1.2841 0.3507 0.8170 0.054 Uiso 1 1 calc R . 1
H11 H 1.4763 0.3517 0.6982 0.054 Uiso 1 1 d R . 1
H13 H 1.8623 0.1719 0.8136 0.054 Uiso 1 1 d R . 1
H14 H 1.6717 0.1729 0.9324 0.054 Uiso 1 1 d R . 1
C11 C 1.5139(6) 0.3151(2) 0.7451(2) 0.0445(8) Uani 1 1 d . . 1
C12 C 1.6834(5) 0.2606(4) 0.74355(17) 0.0374(6) Uani 1 1 d . . 1
C13 C 1.7455(7) 0.2077(2) 0.8143(2) 0.0518(10) Uani 1 1 d . . 1
C14 C 1.6325(7) 0.2090(2) 0.8853(2) 0.0550(10) Uani 1 1 d . . 1
C15 C 0.7107(9) 0.3807(3) 0.1397(3) 0.0432(12) Uani 1 1 d . A 1
H15 H 0.6746 0.3474 0.1848 0.052 Uiso 1 1 calc R A 1
C16 C 0.8611(7) 0.4274(3) 0.0334(3) 0.0481(11) Uani 1 1 d . A 1
H16 H 0.9510 0.4320 -0.0100 0.058 Uiso 1 1 calc R A 1
C17 C 0.7097(7) 0.4815(3) 0.0470(3) 0.0494(10) Uani 1 1 d . A 1
H17 H 0.6769 0.5301 0.0164 0.059 Uiso 1 1 calc R A 1
C18 C 0.4164(8) 0.4851(3) 0.1461(3) 0.0526(11) Uani 1 1 d . A 1
H18A H 0.2918 0.4499 0.1259 0.063 Uiso 1 1 calc R A 1
H18B H 0.3838 0.5380 0.1188 0.063 Uiso 1 1 calc R A 1
C19 C 0.4416(7) 0.4940(2) 0.2462(3) 0.0418(10) Uani 1 1 d . A 1
C20 C 0.2694(7) 0.4710(3) 0.2879(3) 0.0474(9) Uani 1 1 d . A 1
H20 H 0.1433 0.4487 0.2545 0.057 Uiso 1 1 calc R A 1
C21 C 0.2826(7) 0.4807(3) 0.3798(3) 0.0505(10) Uani 1 1 d . A 1
H21 H 0.1648 0.4655 0.4075 0.061 Uiso 1 1 calc R A 1
C22 C 0.4703(8) 0.5129(3) 0.4304(3) 0.0436(10) Uani 1 1 d . A 1
C23 C 0.6442(6) 0.5352(2) 0.3878(2) 0.0480(9) Uani 1 1 d . A 1
H23 H 0.7722 0.5559 0.4214 0.058 Uiso 1 1 calc R A 1
C24 C 0.6298(7) 0.5269(2) 0.2960(2) 0.0507(9) Uani 1 1 d . A 1
H24 H 0.7458 0.5434 0.2679 0.061 Uiso 1 1 calc R A 1
H25 H 0.3073 0.6899 0.8098 0.061 Uiso 1 1 d R A 1
H26 H -0.0139 0.5670 0.9663 0.061 Uiso 1 1 d R A 1
H27 H 0.2614 0.4769 0.9211 0.061 Uiso 1 1 d R A 1
C25 C 0.2599(9) 0.6482(3) 0.8436(3) 0.0433(12) Uani 1 1 d . A 1
C26 C 0.0851(6) 0.5806(2) 0.9288(3) 0.0405(9) Uani 1 1 d . A 1
C27 C 0.2371(7) 0.5310(2) 0.9046(3) 0.0455(9) Uani 1 1 d . A 1
C28 C 0.5437(7) 0.5483(3) 0.8142(3) 0.0489(11) Uani 1 1 d . A 1
H28A H 0.5903 0.4959 0.8400 0.059 Uiso 1 1 calc R A 1
H28B H 0.6620 0.5866 0.8328 0.059 Uiso 1 1 calc R A 1
C29 C 0.5101(8) 0.5409(3) 0.7145(3) 0.0430(10) Uani 1 1 d . A 1
C30 C 0.3213(6) 0.5587(3) 0.6569(3) 0.0595(12) Uani 1 1 d . A 1
H30 H 0.1993 0.5773 0.6799 0.071 Uiso 1 1 calc R A 1
C31 C 0.3073(7) 0.5498(3) 0.5660(3) 0.0596(11) Uani 1 1 d . A 1
H31 H 0.1762 0.5621 0.5287 0.072 Uiso 1 1 calc R A 1
C32 C 0.4865(7) 0.5225(2) 0.5290(3) 0.0422(10) Uani 1 1 d . A 1
C33 C 0.6792(8) 0.5057(3) 0.5876(3) 0.0545(11) Uani 1 1 d . A 1
H33 H 0.8016 0.4876 0.5646 0.065 Uiso 1 1 calc R A 1
C34 C 0.6942(7) 0.5149(3) 0.6778(3) 0.0508(10) Uani 1 1 d . A 1
H34 H 0.8263 0.5040 0.7153 0.061 Uiso 1 1 calc R A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.218(2) . ?
Cd1 N3 2.224(4) 2_646 ?
Cd1 N1 2.241(4) . ?
Cd1 O3 2.377(3) 1_554 ?
Cd1 O4 2.420(4) 1_554 ?
Cd1 C8 2.735(3) 1_554 ?
N1 C15 1.321(7) . ?
N1 C16 1.357(5) . ?
N2 C15 1.340(6) . ?
N2 C17 1.363(5) . ?
N2 C18 1.474(6) . ?
N3 C25 1.301(7) . ?
N3 C26 1.378(5) . ?
N3 Cd1 2.224(4) 2_656 ?
N4 C25 1.326(6) . ?
N4 C27 1.363(5) . ?
N4 C28 1.462(6) . ?
O1 C1 1.237(3) . ?
O2 C1 1.281(3) . ?
O3 C8 1.246(7) . ?
O3 Cd1 2.377(3) 1_556 ?
O4 C8 1.258(7) . ?
O4 Cd1 2.420(4) 1_556 ?
O5 S1 1.438(4) . ?
O6 S1 1.433(5) . ?
S1 C5 1.775(3) . ?
S1 C12 1.780(3) . ?
C1 C2 1.502(4) . ?
C2 C7 1.368(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.510(4) . ?
C8 Cd1 2.735(3) 1_556 ?
C9 C10 1.372(6) . ?
C9 C14 1.394(7) . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9310 . ?
C12 C13 1.385(6) . ?
C13 C14 1.374(5) . ?
C13 H13 0.9316 . ?
C14 H14 0.9294 . ?
C15 H15 0.9300 . ?
C16 C17 1.329(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.506(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.374(6) . ?
C19 C24 1.386(6) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(6) . ?
C22 C32 1.489(6) . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9310 . ?
C26 C27 1.338(6) . ?
C26 H26 0.9256 . ?
C27 H27 0.9304 . ?
C28 C29 1.496(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.366(6) . ?
C29 C34 1.408(6) . ?
C30 C31 1.374(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(6) . ?
C33 C34 1.363(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N3 112.97(15) . 2_646 ?
O2 Cd1 N1 117.46(15) . . ?
N3 Cd1 N1 101.47(11) 2_646 . ?
O2 Cd1 O3 105.95(12) . 1_554 ?
N3 Cd1 O3 130.70(13) 2_646 1_554 ?
N1 Cd1 O3 85.58(13) . 1_554 ?
O2 Cd1 O4 96.55(11) . 1_554 ?
N3 Cd1 O4 91.28(14) 2_646 1_554 ?
N1 Cd1 O4 134.15(12) . 1_554 ?
O3 Cd1 O4 54.47(8) 1_554 1_554 ?
O2 Cd1 C8 102.84(8) . 1_554 ?
N3 Cd1 C8 112.27(17) 2_646 1_554 ?
N1 Cd1 C8 110.17(17) . 1_554 ?
O3 Cd1 C8 27.09(16) 1_554 1_554 ?
O4 Cd1 C8 27.38(15) 1_554 1_554 ?
C15 N1 C16 105.3(4) . . ?
C15 N1 Cd1 129.1(3) . . ?
C16 N1 Cd1 125.3(3) . . ?
C15 N2 C17 106.9(4) . . ?
C15 N2 C18 126.3(4) . . ?
C17 N2 C18 126.4(3) . . ?
C25 N3 C26 105.0(4) . . ?
C25 N3 Cd1 125.9(3) . 2_656 ?
C26 N3 Cd1 128.9(3) . 2_656 ?
C25 N4 C27 106.4(4) . . ?
C25 N4 C28 126.7(4) . . ?
C27 N4 C28 126.7(4) . . ?
C1 O2 Cd1 102.76(18) . . ?
C8 O3 Cd1 92.6(3) . 1_556 ?
C8 O4 Cd1 90.4(3) . 1_556 ?
O6 S1 O5 117.76(15) . . ?
O6 S1 C5 107.5(3) . . ?
O5 S1 C5 107.7(3) . . ?
O6 S1 C12 108.2(3) . . ?
O5 S1 C12 107.7(3) . . ?
C5 S1 C12 107.49(13) . . ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 120.7(2) . . ?
O2 C1 C2 116.6(2) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 S1 124.4(3) . . ?
C6 C5 S1 115.3(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C2 C7 C6 120.8(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 O4 122.5(3) . . ?
O3 C8 C9 117.9(6) . . ?
O4 C8 C9 119.6(5) . . ?
O3 C8 Cd1 60.3(2) . 1_556 ?
O4 C8 Cd1 62.2(2) . 1_556 ?
C9 C8 Cd1 178.1(5) . 1_556 ?
C10 C9 C14 118.8(3) . . ?
C10 C9 C8 121.8(5) . . ?
C14 C9 C8 119.4(5) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 S1 121.1(3) . . ?
C13 C12 S1 118.0(3) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.6 . . ?
N1 C15 N2 110.8(4) . . ?
N1 C15 H15 124.6 . . ?
N2 C15 H15 124.6 . . ?
C17 C16 N1 110.5(4) . . ?
C17 C16 H16 124.7 . . ?
N1 C16 H16 124.7 . . ?
C16 C17 N2 106.4(3) . . ?
C16 C17 H17 126.8 . . ?
N2 C17 H17 126.8 . . ?
N2 C18 C19 114.0(4) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 119.8(4) . . ?
C20 C19 C18 118.5(4) . . ?
C24 C19 C18 121.7(4) . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 C32 120.6(4) . . ?
C23 C22 C32 120.6(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C19 C24 C23 119.7(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N3 C25 N4 112.6(4) . . ?
N3 C25 H25 124.0 . . ?
N4 C25 H25 123.4 . . ?
C27 C26 N3 109.1(4) . . ?
C27 C26 H26 125.6 . . ?
N3 C26 H26 125.3 . . ?
C26 C27 N4 106.9(3) . . ?
C26 C27 H27 126.8 . . ?
N4 C27 H27 126.3 . . ?
N4 C28 C29 114.7(4) . . ?
N4 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N4 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C34 118.0(4) . . ?
C30 C29 C28 126.1(4) . . ?
C34 C29 C28 115.8(4) . . ?
C29 C30 C31 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 117.2(4) . . ?
C33 C32 C22 122.0(3) . . ?
C31 C32 C22 120.7(4) . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C29 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 N1 C15 -70.8(4) . . . . ?
N3 Cd1 N1 C15 52.8(4) 2_646 . . . ?
O3 Cd1 N1 C15 -176.5(4) 1_554 . . . ?
O4 Cd1 N1 C15 156.0(4) 1_554 . . . ?
C8 Cd1 N1 C15 171.9(4) 1_554 . . . ?
O2 Cd1 N1 C16 102.2(4) . . . . ?
N3 Cd1 N1 C16 -134.1(4) 2_646 . . . ?
O3 Cd1 N1 C16 -3.5(4) 1_554 . . . ?
O4 Cd1 N1 C16 -30.9(5) 1_554 . . . ?
C8 Cd1 N1 C16 -15.0(4) 1_554 . . . ?
N3 Cd1 O2 C1 -54.9(5) 2_646 . . . ?
N1 Cd1 O2 C1 62.7(5) . . . . ?
O3 Cd1 O2 C1 156.1(4) 1_554 . . . ?
O4 Cd1 O2 C1 -149.1(4) 1_554 . . . ?
C8 Cd1 O2 C1 -176.1(4) 1_554 . . . ?
Cd1 O2 C1 O1 -1.6(9) . . . . ?
Cd1 O2 C1 C2 178.4(5) . . . . ?
O1 C1 C2 C7 -160.5(7) . . . . ?
O2 C1 C2 C7 19.5(10) . . . . ?
O1 C1 C2 C3 20.9(10) . . . . ?
O2 C1 C2 C3 -159.1(6) . . . . ?
C7 C2 C3 C4 1.2(8) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C3 C4 C5 S1 -176.1(3) . . . . ?
O6 S1 C5 C4 -142.0(5) . . . . ?
O5 S1 C5 C4 90.2(5) . . . . ?
C12 S1 C5 C4 -25.6(6) . . . . ?
O6 S1 C5 C6 41.4(5) . . . . ?
O5 S1 C5 C6 -86.5(5) . . . . ?
C12 S1 C5 C6 157.7(4) . . . . ?
C4 C5 C6 C7 -2.4(7) . . . . ?
S1 C5 C6 C7 174.4(3) . . . . ?
C3 C2 C7 C6 -3.3(9) . . . . ?
C1 C2 C7 C6 178.1(5) . . . . ?
C5 C6 C7 C2 3.9(7) . . . . ?
Cd1 O3 C8 O4 -0.8(4) 1_556 . . . ?
Cd1 O3 C8 C9 -179.6(2) 1_556 . . . ?
Cd1 O4 C8 O3 0.8(4) 1_556 . . . ?
Cd1 O4 C8 C9 179.6(2) 1_556 . . . ?
O3 C8 C9 C10 -32.0(6) . . . . ?
O4 C8 C9 C10 149.1(5) . . . . ?
Cd1 C8 C9 C10 -42(6) 1_556 . . . ?
O3 C8 C9 C14 150.9(5) . . . . ?
O4 C8 C9 C14 -28.0(6) . . . . ?
Cd1 C8 C9 C14 141(6) 1_556 . . . ?
C14 C9 C10 C11 -1.9(7) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C10 C11 C12 C13 -1.7(7) . . . . ?
C10 C11 C12 S1 -175.3(3) . . . . ?
O6 S1 C12 C11 66.1(4) . . . . ?
O5 S1 C12 C11 -165.6(4) . . . . ?
C5 S1 C12 C11 -49.8(5) . . . . ?
O6 S1 C12 C13 -107.6(5) . . . . ?
O5 S1 C12 C13 20.7(5) . . . . ?
C5 S1 C12 C13 136.5(4) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
S1 C12 C13 C14 175.2(4) . . . . ?
C12 C13 C14 C9 -1.3(7) . . . . ?
C10 C9 C14 C13 1.5(8) . . . . ?
C8 C9 C14 C13 178.8(4) . . . . ?
C16 N1 C15 N2 -1.1(5) . . . . ?
Cd1 N1 C15 N2 173.0(3) . . . . ?
C17 N2 C15 N1 0.4(5) . . . . ?
C18 N2 C15 N1 172.9(4) . . . . ?
C15 N1 C16 C17 1.5(5) . . . . ?
Cd1 N1 C16 C17 -172.9(3) . . . . ?
N1 C16 C17 N2 -1.3(5) . . . . ?
C15 N2 C17 C16 0.6(5) . . . . ?
C18 N2 C17 C16 -172.0(4) . . . . ?
C15 N2 C18 C19 56.4(6) . . . . ?
C17 N2 C18 C19 -132.4(4) . . . . ?
N2 C18 C19 C20 -136.8(4) . . . . ?
N2 C18 C19 C24 45.3(6) . . . . ?
C24 C19 C20 C21 0.2(6) . . . . ?
C18 C19 C20 C21 -177.8(4) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C20 C21 C22 C32 -179.2(4) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C32 C22 C23 C24 -179.6(4) . . . . ?
C20 C19 C24 C23 1.0(6) . . . . ?
C18 C19 C24 C23 178.9(4) . . . . ?
C22 C23 C24 C19 -1.8(6) . . . . ?
C26 N3 C25 N4 -0.1(6) . . . . ?
Cd1 N3 C25 N4 -175.8(3) 2_656 . . . ?
C27 N4 C25 N3 0.4(6) . . . . ?
C28 N4 C25 N3 -174.4(4) . . . . ?
C25 N3 C26 C27 -0.4(5) . . . . ?
Cd1 N3 C26 C27 175.2(3) 2_656 . . . ?
N3 C26 C27 N4 0.6(5) . . . . ?
C25 N4 C27 C26 -0.7(5) . . . . ?
C28 N4 C27 C26 174.2(4) . . . . ?
C25 N4 C28 C29 -70.5(6) . . . . ?
C27 N4 C28 C29 115.6(5) . . . . ?
N4 C28 C29 C30 2.0(7) . . . . ?
N4 C28 C29 C34 -179.6(4) . . . . ?
C34 C29 C30 C31 1.6(7) . . . . ?
C28 C29 C30 C31 -180.0(5) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C30 C31 C32 C33 -0.7(7) . . . . ?
C30 C31 C32 C22 180.0(4) . . . . ?
C21 C22 C32 C33 139.8(4) . . . . ?
C23 C22 C32 C33 -39.3(6) . . . . ?
C21 C22 C32 C31 -40.9(6) . . . . ?
C23 C22 C32 C31 140.0(5) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C22 C32 C33 C34 179.6(4) . . . . ?
C32 C33 C34 C29 1.1(8) . . . . ?
C30 C29 C34 C33 -2.0(7) . . . . ?
C28 C29 C34 C33 179.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.054

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

data_K6
_database_code_depnum_ccdc_archive 'CCDC 721109'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Cd N O7 S, H2 O'
_chemical_formula_sum            'C19 H16 Cd N O8 S'
_chemical_formula_weight         530.79

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   19.3530(14)
_cell_length_b                   9.9584(7)
_cell_length_c                   21.0315(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0760(10)
_cell_angle_gamma                90.00
_cell_volume                     3977.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6480
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_T_max  0.7880
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9597
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3484
_reflns_number_gt                3184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_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)+(0.0279P)²+3.2593P] 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         3484
_refine_ls_number_parameters     287
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.031986(9) 0.796312(16) 0.483304(7) 0.03563(7) Uani 1 1 d . . .
N1 N 1.02931(10) 0.78023(18) 0.58988(9) 0.0342(4) Uani 1 1 d . . .
O1 O 0.94264(9) 0.62532(17) 0.43896(8) 0.0464(4) Uani 1 1 d . . .
O2 O 0.98238(10) 0.77275(18) 0.37684(9) 0.0520(4) Uani 1 1 d . . .
O3 O 0.87478(10) -0.10122(19) 0.05047(9) 0.0584(5) Uani 1 1 d . . .
O4 O 0.92878(9) 0.0439(2) -0.00217(10) 0.0641(6) Uani 1 1 d . . .
O5 O 0.68443(8) 0.40593(18) 0.17530(9) 0.0514(4) Uani 1 1 d . . .
O6 O 0.72805(10) 0.56952(17) 0.10349(9) 0.0541(5) Uani 1 1 d . . .
O1W O 1.10216(11) 0.60180(19) 0.49543(10) 0.0506(4) Uani 1 1 d D . .
O2W O 0.23316(12) 0.6607(2) 0.56364(12) 0.0675(6) Uani 1 1 d D . .
S1 S 0.74192(3) 0.46372(6) 0.15077(3) 0.03843(14) Uani 1 1 d . . .
C1 C 0.94357(13) 0.6757(2) 0.38414(12) 0.0410(5) Uani 1 1 d . . .
C2 C 0.89592(12) 0.6188(2) 0.32530(11) 0.0377(5) Uani 1 1 d . . .
C3 C 0.89801(13) 0.6687(2) 0.26412(12) 0.0442(6) Uani 1 1 d . . .
H3 H 0.9306 0.7348 0.2594 0.053 Uiso 1 1 calc R . .
C4 C 0.85222(13) 0.6213(2) 0.20995(12) 0.0447(6) Uani 1 1 d . . .
H4 H 0.8538 0.6550 0.1690 0.054 Uiso 1 1 calc R . .
C5 C 0.80404(11) 0.5227(2) 0.21789(11) 0.0365(5) Uani 1 1 d . . .
C6 C 0.80255(13) 0.4697(2) 0.27848(12) 0.0440(6) Uani 1 1 d . . .
H6 H 0.7707 0.4022 0.2832 0.053 Uiso 1 1 calc R . .
C7 C 0.84870(13) 0.5180(2) 0.33161(12) 0.0447(6) Uani 1 1 d . . .
H7 H 0.8481 0.4823 0.3724 0.054 Uiso 1 1 calc R . .
C8 C 0.88690(12) 0.0177(3) 0.03490(12) 0.0482(6) Uani 1 1 d . . .
C9 C 0.85088(11) 0.1292(2) 0.06351(12) 0.0402(5) Uani 1 1 d . . .
C10 C 0.84162(12) 0.2531(3) 0.03315(12) 0.0437(6) Uani 1 1 d . . .
H10 H 0.8576 0.2670 -0.0053 0.052 Uiso 1 1 calc R . .
C11 C 0.80878(12) 0.3560(2) 0.05971(11) 0.0406(5) Uani 1 1 d . . .
H11 H 0.8021 0.4390 0.0392 0.049 Uiso 1 1 calc R . .
C12 C 0.78586(11) 0.3343(2) 0.11710(11) 0.0346(5) Uani 1 1 d . . .
C13 C 0.79567(14) 0.2115(2) 0.14875(12) 0.0442(6) Uani 1 1 d . . .
H13 H 0.7808 0.1985 0.1878 0.053 Uiso 1 1 calc R . .
C14 C 0.82785(14) 0.1093(2) 0.12131(12) 0.0458(6) Uani 1 1 d . . .
H14 H 0.8342 0.0261 0.1417 0.055 Uiso 1 1 calc R . .
C15 C 1.04664(13) 0.8857(2) 0.62899(11) 0.0411(5) Uani 1 1 d . . .
H15 H 1.0667 0.9603 0.6131 0.049 Uiso 1 1 calc R . .
C16 C 1.03601(14) 0.8882(2) 0.69150(11) 0.0443(6) Uani 1 1 d . . .
H16 H 1.0484 0.9637 0.7172 0.053 Uiso 1 1 calc R . .
C17 C 1.00659(12) 0.7773(2) 0.71639(10) 0.0352(5) Uani 1 1 d . . .
C18 C 0.98939(12) 0.6676(2) 0.67610(11) 0.0366(5) Uani 1 1 d . . .
H18 H 0.9701 0.5910 0.6910 0.044 Uiso 1 1 calc R . .
C19 C 1.00115(12) 0.6730(2) 0.61379(11) 0.0364(5) Uani 1 1 d . . .
H19 H 0.9890 0.5989 0.5870 0.044 Uiso 1 1 calc R . .
H2WA H 0.2741(12) 0.643(4) 0.5573(17) 0.086(12) Uiso 1 1 d D . .
H2WB H 0.2289(19) 0.741(2) 0.5740(18) 0.090(12) Uiso 1 1 d D . .
H1WB H 1.0873(16) 0.539(3) 0.5161(14) 0.073(10) Uiso 1 1 d D . .
H1WA H 1.1435(11) 0.618(3) 0.5148(14) 0.074(11) 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
Cd1 N1 2.2576(18) . ?
Cd1 O2 2.2724(17) . ?
Cd1 O3 2.3008(18) 2_765 ?
Cd1 O1W 2.3513(18) . ?
Cd1 O1 2.4778(17) . ?
Cd1 O4 2.588(2) 2_765 ?
Cd1 O4 2.617(2) 6_566 ?
N1 C15 1.336(3) . ?
N1 C19 1.340(3) . ?
O1 C1 1.261(3) . ?
O2 C1 1.251(3) . ?
O3 C8 1.262(3) . ?
O3 Cd1 2.3008(18) 2_745 ?
O4 C8 1.255(3) . ?
O4 Cd1 2.588(2) 2_745 ?
O4 Cd1 2.617(2) 6_565 ?
O5 S1 1.4337(17) . ?
O6 S1 1.4382(18) . ?
O1W H1WB 0.846(18) . ?
O1W H1WA 0.842(18) . ?
O2W H2WA 0.846(18) . ?
O2W H2WB 0.838(19) . ?
S1 C5 1.769(2) . ?
S1 C12 1.766(2) . ?
C1 C2 1.505(3) . ?
C2 C7 1.380(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.498(3) . ?
C9 C14 1.387(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(3) . ?
C17 C17 1.484(4) 2_756 ?
C18 C19 1.374(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O2 152.25(7) . . ?
N1 Cd1 O3 120.45(7) . 2_765 ?
O2 Cd1 O3 87.11(7) . 2_765 ?
N1 Cd1 O1W 87.52(7) . . ?
O2 Cd1 O1W 98.49(7) . . ?
O3 Cd1 O1W 85.87(7) 2_765 . ?
N1 Cd1 O1 100.22(6) . . ?
O2 Cd1 O1 54.97(6) . . ?
O3 Cd1 O1 136.10(6) 2_765 . ?
O1W Cd1 O1 79.71(7) . . ?
N1 Cd1 O4 88.70(6) . 2_765 ?
O2 Cd1 O4 107.78(6) . 2_765 ?
O3 Cd1 O4 53.16(7) 2_765 2_765 ?
O1W Cd1 O4 128.46(6) . 2_765 ?
O1 Cd1 O4 151.10(6) . 2_765 ?
N1 Cd1 O4 76.33(6) . 6_566 ?
O2 Cd1 O4 89.45(7) . 6_566 ?
O3 Cd1 O4 115.33(7) 2_765 6_566 ?
O1W Cd1 O4 157.83(6) . 6_566 ?
O1 Cd1 O4 88.21(6) . 6_566 ?
O4 Cd1 O4 67.10(7) 2_765 6_566 ?
C15 N1 C19 117.87(19) . . ?
C15 N1 Cd1 120.29(14) . . ?
C19 N1 Cd1 121.17(14) . . ?
C1 O1 Cd1 86.51(14) . . ?
C1 O2 Cd1 96.25(15) . . ?
C8 O3 Cd1 98.05(16) . 2_745 ?
C8 O4 Cd1 84.94(17) . 2_745 ?
C8 O4 Cd1 142.89(16) . 6_565 ?
Cd1 O4 Cd1 112.90(7) 2_745 6_565 ?
Cd1 O1W H1WB 115(2) . . ?
Cd1 O1W H1WA 111(2) . . ?
H1WB O1W H1WA 106(3) . . ?
H2WA O2W H2WB 112(4) . . ?
O5 S1 O6 119.22(11) . . ?
O5 S1 C5 107.55(11) . . ?
O6 S1 C5 108.45(11) . . ?
O5 S1 C12 108.55(10) . . ?
O6 S1 C12 107.32(11) . . ?
C5 S1 C12 104.86(10) . . ?
O2 C1 O1 122.3(2) . . ?
O2 C1 C2 118.5(2) . . ?
O1 C1 C2 119.2(2) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 120.5(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 S1 120.57(18) . . ?
C6 C5 S1 118.47(17) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O4 C8 O3 122.1(2) . . ?
O4 C8 C9 120.1(2) . . ?
O3 C8 C9 117.9(2) . . ?
C14 C9 C10 119.8(2) . . ?
C14 C9 C8 119.9(2) . . ?
C10 C9 C8 120.3(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 S1 119.79(18) . . ?
C13 C12 S1 118.87(17) . . ?
C14 C13 C12 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C9 C14 C13 120.6(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N1 C15 C16 122.6(2) . . ?
N1 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C17 121.22(15) . 2_756 ?
C16 C17 C17 121.11(16) . 2_756 ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N1 C19 C18 122.9(2) . . ?
N1 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 N1 C15 -128.40(18) . . . . ?
O3 Cd1 N1 C15 44.25(19) 2_765 . . . ?
O1W Cd1 N1 C15 127.99(18) . . . . ?
O1 Cd1 N1 C15 -152.93(17) . . . . ?
O4 Cd1 N1 C15 -0.60(17) 2_765 . . . ?
O4 Cd1 N1 C15 -67.33(17) 6_566 . . . ?
O2 Cd1 N1 C19 42.0(2) . . . . ?
O3 Cd1 N1 C19 -145.32(16) 2_765 . . . ?
O1W Cd1 N1 C19 -61.58(17) . . . . ?
O1 Cd1 N1 C19 17.50(17) . . . . ?
O4 Cd1 N1 C19 169.84(17) 2_765 . . . ?
O4 Cd1 N1 C19 103.11(17) 6_566 . . . ?
N1 Cd1 O1 C1 166.23(13) . . . . ?
O2 Cd1 O1 C1 -0.12(13) . . . . ?
O3 Cd1 O1 C1 -35.32(17) 2_765 . . . ?
O1W Cd1 O1 C1 -108.21(14) . . . . ?
O4 Cd1 O1 C1 60.02(19) 2_765 . . . ?
O4 Cd1 O1 C1 90.46(14) 6_566 . . . ?
N1 Cd1 O2 C1 -29.8(2) . . . . ?
O3 Cd1 O2 C1 156.53(15) 2_765 . . . ?
O1W Cd1 O2 C1 71.14(15) . . . . ?
O1 Cd1 O2 C1 0.12(13) . . . . ?
O4 Cd1 O2 C1 -153.76(14) 2_765 . . . ?
O4 Cd1 O2 C1 -88.08(15) 6_566 . . . ?
Cd1 O2 C1 O1 -0.2(3) . . . . ?
Cd1 O2 C1 C2 179.08(17) . . . . ?
Cd1 O1 C1 O2 0.2(2) . . . . ?
Cd1 O1 C1 C2 -179.09(19) . . . . ?
O2 C1 C2 C7 -175.4(2) . . . . ?
O1 C1 C2 C7 3.9(3) . . . . ?
O2 C1 C2 C3 3.4(3) . . . . ?
O1 C1 C2 C3 -177.3(2) . . . . ?
C7 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C4 -177.0(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C5 S1 177.34(18) . . . . ?
O5 S1 C5 C4 -157.93(18) . . . . ?
O6 S1 C5 C4 -27.8(2) . . . . ?
C12 S1 C5 C4 86.7(2) . . . . ?
O5 S1 C5 C6 21.0(2) . . . . ?
O6 S1 C5 C6 151.16(18) . . . . ?
C12 S1 C5 C6 -94.43(19) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
S1 C5 C6 C7 -177.54(18) . . . . ?
C5 C6 C7 C2 0.4(4) . . . . ?
C3 C2 C7 C6 -2.0(4) . . . . ?
C1 C2 C7 C6 176.9(2) . . . . ?
Cd1 O4 C8 O3 -12.9(2) 2_745 . . . ?
Cd1 O4 C8 O3 -134.9(2) 6_565 . . . ?
Cd1 O4 C8 C9 165.5(2) 2_745 . . . ?
Cd1 O4 C8 C9 43.5(4) 6_565 . . . ?
Cd1 O3 C8 O4 14.6(3) 2_745 . . . ?
Cd1 O3 C8 C9 -163.81(17) 2_745 . . . ?
O4 C8 C9 C14 -154.8(2) . . . . ?
O3 C8 C9 C14 23.7(3) . . . . ?
O4 C8 C9 C10 24.0(3) . . . . ?
O3 C8 C9 C10 -157.5(2) . . . . ?
C14 C9 C10 C11 -0.9(4) . . . . ?
C8 C9 C10 C11 -179.7(2) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 S1 -178.55(17) . . . . ?
O5 S1 C12 C11 139.02(18) . . . . ?
O6 S1 C12 C11 8.9(2) . . . . ?
C5 S1 C12 C11 -106.27(19) . . . . ?
O5 S1 C12 C13 -40.0(2) . . . . ?
O6 S1 C12 C13 -170.11(19) . . . . ?
C5 S1 C12 C13 74.7(2) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
S1 C12 C13 C14 177.86(19) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C8 C9 C14 C13 179.0(2) . . . . ?
C12 C13 C14 C9 0.8(4) . . . . ?
C19 N1 C15 C16 -0.7(3) . . . . ?
Cd1 N1 C15 C16 170.03(19) . . . . ?
N1 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 C17 -179.1(3) . . . 2_756 ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C17 C18 C19 178.7(2) 2_756 . . . ?
C15 N1 C19 C18 0.2(3) . . . . ?
Cd1 N1 C19 C18 -170.46(17) . . . . ?
C17 C18 C19 N1 0.5(4) . . . . ?

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 H1WA O2W 0.84(2) 1.89(2) 2.726(3) 175(2) 1_655
O1W H1WB O1 0.84(3) 2.03(3) 2.869(3) 174(3) 3_766
O2W H2WA O3 0.85(3) 2.02(3) 2.869(3) 175(4) 8_455
O2W H2WB O6 0.84(2) 1.99(2) 2.822(3) 175(3) 8_465

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.070

#================================END


