# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Dong-Sheng Li'
_publ_contact_author_email       LIDONGSHENG1@126.COM

_publ_section_title              
;
Structural diversity and properties of ZnII and CdII
com-plexes with a flexible dicarboxylate building block
1,3-phenylenediacetate and various heterocyclic co-ligands
;
loop_
_publ_author_name
'Dong-Sheng Li'
'Miao Du'
'Feng Fu'
'Xiao-Ming Gao'
'Ji-Jiang Wang'
;
Mei-Li Zhang
;
'Kun Zou'

# Attachment 'CCDC-717136.cif'

data_a
_database_code_depnum_ccdc_archive 'CCDC 717136'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 N4 O16 Zn2'
_chemical_formula_weight         1019.60

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.483(7)
_cell_length_b                   11.138(7)
_cell_length_c                   12.130(8)
_cell_angle_alpha                72.196(7)
_cell_angle_beta                 65.119(7)
_cell_angle_gamma                68.308(7)
_cell_volume                     1174.7(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8383
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4239
_reflns_number_gt                3339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0636P)^2^+0.1896P] where P=(Fo^2^+2Fc^2^)/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         4239
_refine_ls_number_parameters     298
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63690(3) 0.81921(3) 0.26934(3) 0.05303(16) Uani 1 1 d . . .
O1 O 0.8309(2) 0.7406(2) 0.2829(2) 0.0582(5) Uani 1 1 d . . .
O2 O 0.7371(2) 0.8494(2) 0.4352(2) 0.0706(6) Uani 1 1 d . . .
O3 O 1.4217(2) 0.9852(2) -0.2045(2) 0.0648(6) Uani 1 1 d . . .
O4 O 1.2746(3) 1.0981(2) -0.0602(2) 0.0830(8) Uani 1 1 d . . .
N1 N 0.4632(2) 0.7880(2) 0.4288(2) 0.0495(6) Uani 1 1 d . . .
N2 N 0.5922(3) 0.6725(2) 0.2292(2) 0.0527(6) Uani 1 1 d . . .
C1 C 1.0856(3) 0.8007(3) 0.3209(3) 0.0489(7) Uani 1 1 d . . .
C2 C 1.1726(3) 0.7950(3) 0.1985(3) 0.0531(7) Uani 1 1 d . . .
H2 H 1.1682 0.7373 0.1596 0.064 Uiso 1 1 calc R . .
C3 C 1.2668(3) 0.8744(3) 0.1327(3) 0.0561(8) Uani 1 1 d . . .
C4 C 1.2718(4) 0.9586(3) 0.1927(3) 0.0641(9) Uani 1 1 d . . .
H4 H 1.3357 1.0107 0.1507 0.077 Uiso 1 1 calc R . .
C5 C 1.1843(4) 0.9667(4) 0.3129(3) 0.0687(9) Uani 1 1 d . . .
H5 H 1.1873 1.0255 0.3516 0.082 Uiso 1 1 calc R . .
C6 C 1.0914(4) 0.8875(3) 0.3768(3) 0.0603(8) Uani 1 1 d . . .
H6 H 1.0323 0.8931 0.4586 0.072 Uiso 1 1 calc R . .
C7 C 0.8395(3) 0.7736(3) 0.3708(3) 0.0494(7) Uani 1 1 d . . .
C8 C 0.9836(3) 0.7137(3) 0.3919(3) 0.0574(8) Uani 1 1 d . . .
H8A H 1.0301 0.6288 0.3662 0.069 Uiso 1 1 calc R . .
H8B H 0.9661 0.6999 0.4794 0.069 Uiso 1 1 calc R . .
C9 C 1.3495(3) 0.9915(3) -0.0919(3) 0.0590(8) Uani 1 1 d . . .
C10 C 1.3633(4) 0.8646(3) 0.0000(3) 0.0767(11) Uani 1 1 d . . .
H10A H 1.3410 0.8022 -0.0252 0.092 Uiso 1 1 calc R . .
H10B H 1.4645 0.8293 -0.0040 0.092 Uiso 1 1 calc R . .
C11 C 0.3984(3) 0.8475(3) 0.5249(3) 0.0635(9) Uani 1 1 d . . .
H11 H 0.4313 0.9149 0.5239 0.076 Uiso 1 1 calc R . .
C12 C 0.2833(4) 0.8143(4) 0.6280(4) 0.0724(10) Uani 1 1 d . . .
H12 H 0.2396 0.8593 0.6938 0.087 Uiso 1 1 calc R . .
C13 C 0.2359(4) 0.7150(4) 0.6305(3) 0.0686(9) Uani 1 1 d . . .
H13 H 0.1597 0.6908 0.6991 0.082 Uiso 1 1 calc R . .
C14 C 0.3008(3) 0.6491(3) 0.5310(3) 0.0533(7) Uani 1 1 d . . .
C15 C 0.2567(4) 0.5446(3) 0.5251(4) 0.0639(9) Uani 1 1 d . . .
H15 H 0.1825 0.5154 0.5921 0.077 Uiso 1 1 calc R . .
C16 C 0.3196(4) 0.4883(3) 0.4255(4) 0.0635(9) Uani 1 1 d . . .
H16 H 0.2881 0.4209 0.4245 0.076 Uiso 1 1 calc R . .
C17 C 0.4349(3) 0.5291(3) 0.3199(3) 0.0558(8) Uani 1 1 d . . .
C18 C 0.5045(4) 0.4748(4) 0.2132(4) 0.0734(10) Uani 1 1 d . . .
H18 H 0.4761 0.4081 0.2069 0.088 Uiso 1 1 calc R . .
C19 C 0.6142(5) 0.5192(4) 0.1180(4) 0.0803(11) Uani 1 1 d . . .
H19 H 0.6607 0.4837 0.0460 0.096 Uiso 1 1 calc R . .
C20 C 0.6555(4) 0.6184(4) 0.1301(3) 0.0684(9) Uani 1 1 d . . .
H20 H 0.7313 0.6476 0.0652 0.082 Uiso 1 1 calc R . .
C21 C 0.4823(3) 0.6295(3) 0.3241(3) 0.0472(7) Uani 1 1 d . . .
C22 C 0.4143(3) 0.6896(3) 0.4302(3) 0.0466(7) Uani 1 1 d . . .
O5 O 0.9870(4) 0.7621(4) 0.8975(3) 0.1470(16) Uani 1 1 d D . .
H1W H 1.0206 0.7165 0.9529 0.221 Uiso 1 1 d RD . .
H2W H 0.9168 0.8254 0.9230 0.221 Uiso 1 1 d RD . .
O6 O 0.8789(4) 0.6557(4) 0.7914(5) 0.1572(16) Uani 1 1 d D . .
H3W H 0.8182 0.7065 0.7588 0.236 Uiso 1 1 d RD . .
H4W H 0.9161 0.6964 0.8110 0.236 Uiso 1 1 d RD . .
O7 O 0.6596(3) 0.7856(3) 0.6913(3) 0.0852(8) Uani 1 1 d D . .
H5W H 0.6996 0.8128 0.6172 0.128 Uiso 1 1 d RD . .
H6W H 0.5846 0.8419 0.7232 0.128 Uiso 1 1 d RD . .
O8 O 0.9478(4) 0.3995(3) 0.9000(3) 0.1129(11) Uani 1 1 d D . .
H7W H 1.0211 0.3581 0.8495 0.169 Uiso 1 1 d RD . .
H8W H 0.9167 0.4757 0.8644 0.169 Uiso 1 1 d RD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0461(2) 0.0410(2) 0.0632(3) -0.00001(16) -0.01226(17) -0.01800(15)
O1 0.0487(11) 0.0595(13) 0.0597(13) -0.0103(11) -0.0124(10) -0.0156(10)
O2 0.0559(13) 0.0682(15) 0.0809(16) -0.0252(13) -0.0120(12) -0.0142(11)
O3 0.0592(13) 0.0564(13) 0.0551(14) 0.0036(10) -0.0046(11) -0.0193(10)
O4 0.1017(19) 0.0465(14) 0.0636(15) 0.0038(11) -0.0102(14) -0.0134(13)
N1 0.0447(13) 0.0380(13) 0.0597(15) -0.0041(11) -0.0141(11) -0.0134(10)
N2 0.0476(13) 0.0497(15) 0.0532(15) -0.0012(12) -0.0132(11) -0.0167(11)
C1 0.0424(14) 0.0444(16) 0.0537(18) 0.0069(13) -0.0184(13) -0.0161(12)
C2 0.0577(18) 0.0404(16) 0.0571(19) 0.0011(14) -0.0185(15) -0.0188(13)
C3 0.0497(17) 0.0455(17) 0.0542(19) 0.0080(14) -0.0105(14) -0.0151(13)
C4 0.0610(19) 0.0543(19) 0.079(3) 0.0104(17) -0.0281(18) -0.0324(16)
C5 0.087(2) 0.063(2) 0.071(2) -0.0018(18) -0.036(2) -0.0357(19)
C6 0.0636(19) 0.061(2) 0.0556(19) -0.0061(16) -0.0191(16) -0.0214(16)
C7 0.0454(16) 0.0399(15) 0.0537(18) 0.0047(13) -0.0093(14) -0.0217(13)
C8 0.0528(17) 0.0529(18) 0.0591(19) 0.0102(15) -0.0183(15) -0.0245(14)
C9 0.0506(17) 0.0536(19) 0.058(2) 0.0059(15) -0.0083(16) -0.0231(15)
C10 0.073(2) 0.051(2) 0.064(2) 0.0071(17) -0.0002(18) -0.0147(17)
C11 0.0567(19) 0.0541(19) 0.076(2) -0.0140(17) -0.0168(17) -0.0172(15)
C12 0.059(2) 0.072(2) 0.069(2) -0.0191(19) -0.0056(18) -0.0137(18)
C13 0.0502(18) 0.073(2) 0.063(2) 0.0006(18) -0.0063(16) -0.0213(17)
C14 0.0430(15) 0.0455(17) 0.0601(19) 0.0064(14) -0.0169(14) -0.0142(13)
C15 0.0513(18) 0.0506(19) 0.078(2) 0.0159(17) -0.0206(17) -0.0258(15)
C16 0.0606(19) 0.0445(18) 0.087(3) 0.0074(17) -0.0299(19) -0.0262(15)
C17 0.0542(17) 0.0400(16) 0.072(2) 0.0006(15) -0.0280(16) -0.0134(13)
C18 0.081(2) 0.057(2) 0.092(3) -0.017(2) -0.033(2) -0.0232(19)
C19 0.085(3) 0.073(3) 0.084(3) -0.032(2) -0.017(2) -0.022(2)
C20 0.065(2) 0.071(2) 0.062(2) -0.0124(18) -0.0129(17) -0.0212(18)
C21 0.0435(15) 0.0361(14) 0.0574(18) 0.0034(13) -0.0205(14) -0.0122(12)
C22 0.0386(14) 0.0356(14) 0.0589(18) 0.0043(13) -0.0191(13) -0.0111(11)
O5 0.129(3) 0.154(4) 0.084(2) -0.040(2) -0.016(2) 0.031(3)
O6 0.139(3) 0.112(3) 0.209(4) 0.002(3) -0.087(3) -0.016(3)
O7 0.0948(19) 0.0641(16) 0.0908(19) -0.0243(14) -0.0288(15) -0.0112(14)
O8 0.117(2) 0.097(2) 0.097(2) -0.0415(19) -0.0177(19) -0.0025(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.951(2) . ?
Zn1 O3 2.028(3) 2_775 ?
Zn1 N1 2.067(3) . ?
Zn1 N2 2.090(3) . ?
Zn1 O4 2.316(3) 2_775 ?
Zn1 C9 2.507(3) 2_775 ?
O1 C7 1.275(4) . ?
O2 C7 1.226(4) . ?
O3 C9 1.262(4) . ?
O3 Zn1 2.028(3) 2_775 ?
O4 C9 1.228(4) . ?
O4 Zn1 2.316(3) 2_775 ?
N1 C11 1.316(4) . ?
N1 C22 1.365(4) . ?
N2 C20 1.313(4) . ?
N2 C21 1.356(4) . ?
C1 C6 1.370(5) . ?
C1 C2 1.383(4) . ?
C1 C8 1.518(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 C10 1.511(5) . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.507(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.511(5) . ?
C9 Zn1 2.507(3) 2_775 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C14 C22 1.397(4) . ?
C14 C15 1.432(5) . ?
C15 C16 1.332(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.434(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(5) . ?
C17 C21 1.402(4) . ?
C18 C19 1.362(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.419(4) . ?
O5 H1W 0.8325 . ?
O5 H2W 0.8319 . ?
O6 H3W 0.8304 . ?
O6 H4W 0.8294 . ?
O7 H5W 0.8283 . ?
O7 H6W 0.8304 . ?
O8 H7W 0.8325 . ?
O8 H8W 0.8384 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 117.81(9) . 2_775 ?
O1 Zn1 N1 115.87(10) . . ?
O3 Zn1 N1 104.82(9) 2_775 . ?
O1 Zn1 N2 105.35(10) . . ?
O3 Zn1 N2 126.89(11) 2_775 . ?
N1 Zn1 N2 80.48(10) . . ?
O1 Zn1 O4 94.13(10) . 2_775 ?
O3 Zn1 O4 59.17(9) 2_775 2_775 ?
N1 Zn1 O4 149.92(11) . 2_775 ?
N2 Zn1 O4 89.80(11) . 2_775 ?
O1 Zn1 C9 108.12(10) . 2_775 ?
O3 Zn1 C9 30.02(10) 2_775 2_775 ?
N1 Zn1 C9 130.30(10) . 2_775 ?
N2 Zn1 C9 109.57(12) . 2_775 ?
O4 Zn1 C9 29.16(10) 2_775 2_775 ?
C7 O1 Zn1 112.06(19) . . ?
C9 O3 Zn1 96.5(2) . 2_775 ?
C9 O4 Zn1 84.1(2) . 2_775 ?
C11 N1 C22 118.4(3) . . ?
C11 N1 Zn1 129.4(2) . . ?
C22 N1 Zn1 112.27(19) . . ?
C20 N2 C21 118.6(3) . . ?
C20 N2 Zn1 129.7(2) . . ?
C21 N2 Zn1 111.7(2) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 C8 120.4(3) . . ?
C2 C1 C8 120.7(3) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 C10 121.4(3) . . ?
C2 C3 C10 120.3(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 122.5(3) . . ?
O2 C7 C8 121.4(3) . . ?
O1 C7 C8 116.1(3) . . ?
C7 C8 C1 111.6(2) . . ?
C7 C8 H8A 109.3 . . ?
C1 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O4 C9 O3 120.2(3) . . ?
O4 C9 C10 122.5(3) . . ?
O3 C9 C10 117.3(3) . . ?
O4 C9 Zn1 66.77(19) . 2_775 ?
O3 C9 Zn1 53.46(16) . 2_775 ?
C10 C9 Zn1 170.5(2) . 2_775 ?
C3 C10 C9 115.8(3) . . ?
C3 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C3 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N1 C11 C12 123.2(3) . . ?
N1 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C22 117.6(3) . . ?
C13 C14 C15 124.1(3) . . ?
C22 C14 C15 118.3(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C21 117.4(3) . . ?
C18 C17 C16 124.3(3) . . ?
C21 C17 C16 118.3(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N2 C20 C19 122.9(3) . . ?
N2 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N2 C21 C17 122.1(3) . . ?
N2 C21 C22 117.9(3) . . ?
C17 C21 C22 119.9(3) . . ?
N1 C22 C14 121.9(3) . . ?
N1 C22 C21 117.6(2) . . ?
C14 C22 C21 120.5(3) . . ?
H1W O5 H2W 110.7 . . ?
H3W O6 H4W 111.6 . . ?
H5W O7 H6W 111.2 . . ?
H7W O8 H8W 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O1 C7 71.7(2) 2_775 . . . ?
N1 Zn1 O1 C7 -53.6(2) . . . . ?
N2 Zn1 O1 C7 -140.27(19) . . . . ?
O4 Zn1 O1 C7 128.8(2) 2_775 . . . ?
C9 Zn1 O1 C7 102.6(2) 2_775 . . . ?
O1 Zn1 N1 C11 79.3(3) . . . . ?
O3 Zn1 N1 C11 -52.3(3) 2_775 . . . ?
N2 Zn1 N1 C11 -178.1(3) . . . . ?
O4 Zn1 N1 C11 -105.4(3) 2_775 . . . ?
C9 Zn1 N1 C11 -70.5(3) 2_775 . . . ?
O1 Zn1 N1 C22 -99.8(2) . . . . ?
O3 Zn1 N1 C22 128.54(19) 2_775 . . . ?
N2 Zn1 N1 C22 2.72(19) . . . . ?
O4 Zn1 N1 C22 75.5(3) 2_775 . . . ?
C9 Zn1 N1 C22 110.4(2) 2_775 . . . ?
O1 Zn1 N2 C20 -66.6(3) . . . . ?
O3 Zn1 N2 C20 77.6(3) 2_775 . . . ?
N1 Zn1 N2 C20 179.0(3) . . . . ?
O4 Zn1 N2 C20 27.6(3) 2_775 . . . ?
C9 Zn1 N2 C20 49.5(3) 2_775 . . . ?
O1 Zn1 N2 C21 112.0(2) . . . . ?
O3 Zn1 N2 C21 -103.8(2) 2_775 . . . ?
N1 Zn1 N2 C21 -2.34(19) . . . . ?
O4 Zn1 N2 C21 -153.7(2) 2_775 . . . ?
C9 Zn1 N2 C21 -131.87(19) 2_775 . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C8 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C10 178.7(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C10 C3 C4 C5 -179.9(3) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C8 C1 C6 C5 179.8(3) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
Zn1 O1 C7 O2 -2.1(3) . . . . ?
Zn1 O1 C7 C8 177.73(18) . . . . ?
O2 C7 C8 C1 -87.9(4) . . . . ?
O1 C7 C8 C1 92.3(3) . . . . ?
C6 C1 C8 C7 94.7(4) . . . . ?
C2 C1 C8 C7 -84.5(4) . . . . ?
Zn1 O4 C9 O3 -1.0(3) 2_775 . . . ?
Zn1 O4 C9 C10 177.3(3) 2_775 . . . ?
Zn1 O3 C9 O4 1.1(4) 2_775 . . . ?
Zn1 O3 C9 C10 -177.2(3) 2_775 . . . ?
C4 C3 C10 C9 -56.5(5) . . . . ?
C2 C3 C10 C9 125.1(4) . . . . ?
O4 C9 C10 C3 6.1(6) . . . . ?
O3 C9 C10 C3 -175.6(3) . . . . ?
Zn1 C9 C10 C3 170.9(14) 2_775 . . . ?
C22 N1 C11 C12 0.4(5) . . . . ?
Zn1 N1 C11 C12 -178.7(3) . . . . ?
N1 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C13 C14 C22 -0.2(5) . . . . ?
C12 C13 C14 C15 -179.1(3) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C22 C14 C15 C16 -1.2(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 -179.7(3) . . . . ?
C15 C16 C17 C21 1.0(5) . . . . ?
C21 C17 C18 C19 0.0(5) . . . . ?
C16 C17 C18 C19 -179.3(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C21 N2 C20 C19 0.4(5) . . . . ?
Zn1 N2 C20 C19 178.9(3) . . . . ?
C18 C19 C20 N2 -0.8(6) . . . . ?
C20 N2 C21 C17 0.2(4) . . . . ?
Zn1 N2 C21 C17 -178.6(2) . . . . ?
C20 N2 C21 C22 -179.6(3) . . . . ?
Zn1 N2 C21 C22 1.6(3) . . . . ?
C18 C17 C21 N2 -0.4(4) . . . . ?
C16 C17 C21 N2 178.9(3) . . . . ?
C18 C17 C21 C22 179.4(3) . . . . ?
C16 C17 C21 C22 -1.3(4) . . . . ?
C11 N1 C22 C14 -1.4(4) . . . . ?
Zn1 N1 C22 C14 177.8(2) . . . . ?
C11 N1 C22 C21 178.0(3) . . . . ?
Zn1 N1 C22 C21 -2.7(3) . . . . ?
C13 C14 C22 N1 1.3(4) . . . . ?
C15 C14 C22 N1 -179.7(3) . . . . ?
C13 C14 C22 C21 -178.1(3) . . . . ?
C15 C14 C22 C21 0.9(4) . . . . ?
N2 C21 C22 N1 0.7(4) . . . . ?
C17 C21 C22 N1 -179.1(3) . . . . ?
N2 C21 C22 C14 -179.8(3) . . . . ?
C17 C21 C22 C14 0.4(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
O5 H1W O8 0.83 1.93 2.746(5) 165.7 2_767
O5 H2W O4 0.83 2.08 2.830(4) 150.2 2_776
O6 H3W O7 0.83 1.96 2.768(5) 165.3 .
O6 H4W O5 0.83 1.93 2.738(7) 165.1 .
O7 H5W O2 0.83 2.01 2.788(4) 156.5 .
O7 H6W O3 0.83 1.95 2.780(4) 174.0 1_456
O8 H7W O1 0.83 1.98 2.801(4) 169.4 2_766
O8 H8W O6 0.84 1.89 2.717(6) 167.0 .

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.057

# Attachment 'CCDC-717137.cif'

data_b
_database_code_depnum_ccdc_archive 'CCDC 717137'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C22 H20 N2 O5 Zn'

_chemical_formula_weight         457.77

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1

loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8920(10)

_cell_length_b                   9.4410(13)

_cell_length_c                   16.151(2)

_cell_angle_alpha                96.072(2)

_cell_angle_beta                 101.351(2)

_cell_angle_gamma                91.589(2)

_cell_volume                     1023.3(3)

_cell_formula_units_Z            2

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    3807

_cell_measurement_theta_min      2.07

_cell_measurement_theta_max      27.43

_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.35

_exptl_crystal_size_mid          0.27

_exptl_crystal_size_min          0.25

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.486

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             472

_exptl_absorpt_coefficient_mu    1.237

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6714

_exptl_absorpt_correction_T_max  0.7474

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      293(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            7348

_diffrn_reflns_av_R_equivalents  0.0191

_diffrn_reflns_av_sigmaI/netI    0.0294

_diffrn_reflns_limit_h_min       -8

_diffrn_reflns_limit_h_max       8

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         2.59

_diffrn_reflns_theta_max         25.50

_reflns_number_total             3694

_reflns_number_gt                3257

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.1045P)^2^+1.8713P] where P=(Fo^2^+2Fc^2^)/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         3694

_refine_ls_number_parameters     257

_refine_ls_number_restraints     7

_refine_ls_R_factor_all          0.0655

_refine_ls_R_factor_gt           0.0591

_refine_ls_wR_factor_ref         0.1761

_refine_ls_wR_factor_gt          0.1706

_refine_ls_goodness_of_fit_ref   1.094

_refine_ls_restrained_S_all      1.115

_refine_ls_shift/su_max          0.000

_refine_ls_shift/su_mean         0.000

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

Zn1 Zn 0.37868(7) 0.30062(5) 0.70131(3) 0.0327(2) Uani 1 1 d . . .
O1 O 0.3369(6) 0.0298(4) 0.6148(3) 0.0579(10) Uani 1 1 d . . .
O2 O 0.5847(5) 0.1868(4) 0.6654(3) 0.0530(9) Uani 1 1 d . . .
O3 O 0.4817(7) -0.5024(4) 0.7403(2) 0.0564(10) Uani 1 1 d . . .
O4 O 0.6602(12) -0.5803(7) 0.8468(4) 0.128(3) Uani 1 1 d . . .
O5 O 0.287(2) 0.6240(17) -0.0049(10) 0.286(7) Uani 1 1 d U . .
H1W H 0.3808 0.5881 -0.0241 0.429 Uiso 1 1 d R . .
H2W H 0.3024 0.6105 0.0472 0.429 Uiso 1 1 d R . .
N1 N 0.1243(5) 0.3455(4) 0.6205(2) 0.0336(8) Uani 1 1 d . . .
C1 C 0.7683(7) -0.1121(5) 0.6748(3) 0.0375(10) Uani 1 1 d . . .
C2 C 0.6638(7) -0.1779(5) 0.7271(3) 0.0351(10) Uani 1 1 d . . .
H2 H 0.5269 -0.1722 0.7182 0.042 Uiso 1 1 calc R . .
C3 C 0.7590(7) -0.2519(5) 0.7923(3) 0.0378(10) Uani 1 1 d . . .
C4 C 0.9646(8) -0.2591(6) 0.8042(4) 0.0526(14) Uani 1 1 d . . .
H4 H 1.0319 -0.3074 0.8476 0.063 Uiso 1 1 calc R . .
C5 C 1.0695(8) -0.1950(6) 0.7520(4) 0.0560(15) Uani 1 1 d . . .
H5 H 1.2061 -0.2024 0.7599 0.067 Uiso 1 1 calc R . .
C6 C 0.9737(8) -0.1208(5) 0.6891(4) 0.0486(13) Uani 1 1 d . . .
H6 H 1.0460 -0.0759 0.6555 0.058 Uiso 1 1 calc R . .
C7 C 0.6610(9) -0.0361(6) 0.6012(3) 0.0498(13) Uani 1 1 d . . .
H7A H 0.7579 0.0163 0.5785 0.060 Uiso 1 1 calc R . .
H7B H 0.5921 -0.1067 0.5562 0.060 Uiso 1 1 calc R . .
C8 C 0.5136(8) 0.0658(5) 0.6281(3) 0.0399(11) Uani 1 1 d . . .
C9 C 0.6466(9) -0.3251(6) 0.8479(3) 0.0486(13) Uani 1 1 d . . .
H9A H 0.5332 -0.2705 0.8558 0.058 Uiso 1 1 calc R . .
H9B H 0.7313 -0.3275 0.9033 0.058 Uiso 1 1 calc R . .
C10 C 0.5752(12) -0.4768(7) 0.8104(4) 0.070(2) Uani 1 1 d . . .
C11 C 0.0265(7) 0.2635(5) 0.5522(3) 0.0396(10) Uani 1 1 d . . .
H11 H 0.0829 0.1802 0.5344 0.048 Uiso 1 1 calc R . .
C12 C -0.1554(7) 0.2960(5) 0.5062(3) 0.0427(11) Uani 1 1 d . . .
H12 H -0.2159 0.2370 0.4576 0.051 Uiso 1 1 calc R . .
C13 C -0.2476(6) 0.4175(5) 0.5328(3) 0.0334(9) Uani 1 1 d . . .
C14 C -0.1451(7) 0.5018(5) 0.6042(3) 0.0445(12) Uani 1 1 d . . .
H14 H -0.1996 0.5841 0.6247 0.053 Uiso 1 1 calc R . .
C15 C 0.0367(8) 0.4638(5) 0.6448(3) 0.0471(12) Uani 1 1 d . . .
H15 H 0.1033 0.5234 0.6920 0.056 Uiso 1 1 calc R . .
C16 C -0.4423(7) 0.4513(5) 0.4864(3) 0.0380(10) Uani 1 1 d . . .
H16 H -0.4892 0.4002 0.4334 0.046 Uiso 1 1 calc R . .
N2 N 0.2668(5) 0.2053(3) 0.79459(18) 0.0438(10) Uani 1 1 d G . .
C17 C 0.3819(4) 0.1139(4) 0.8380(2) 0.0559(14) Uani 1 1 d G . .
H17 H 0.5058 0.0957 0.8258 0.067 Uiso 1 1 calc R . .
C18 C 0.3189(5) 0.0484(4) 0.8991(2) 0.0677(18) Uani 1 1 d G . .
H18 H 0.3990 -0.0152 0.9284 0.081 Uiso 1 1 calc R . .
C19 C 0.1379(5) 0.0754(4) 0.91804(17) 0.0669(18) Uani 1 1 d GD . .
C20 C 0.0228(5) 0.1677(4) 0.8734(3) 0.078(2) Uani 1 1 d G . .
H20 H -0.1007 0.1878 0.8856 0.094 Uiso 1 1 calc R . .
C21 C 0.0873(5) 0.2305(4) 0.8114(2) 0.0674(17) Uani 1 1 d G . .
H21 H 0.0064 0.2915 0.7803 0.081 Uiso 1 1 calc R . .
C22 C 0.0762(8) -0.0011(6) 0.9809(3) 0.089(3) Uani 1 1 d GD . .
H22 H 0.1650 -0.0691 0.9992 0.106 Uiso 1 1 calc R . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

Zn1 0.0315(3) 0.0310(3) 0.0386(3) 0.0104(2) 0.0110(2) 0.0032(2)
O1 0.049(2) 0.055(2) 0.071(3) 0.0064(19) 0.0168(19) 0.0036(18)
O2 0.045(2) 0.037(2) 0.082(3) 0.0043(18) 0.0264(19) 0.0045(16)
O3 0.081(3) 0.041(2) 0.044(2) 0.0039(16) 0.0070(19) -0.0122(19)
O4 0.174(7) 0.075(4) 0.112(5) 0.030(4) -0.036(5) -0.004(4)
O5 0.326(11) 0.298(11) 0.241(10) 0.055(8) 0.053(8) 0.068(9)
N1 0.0343(19) 0.0297(19) 0.0391(19) 0.0082(15) 0.0099(15) 0.0061(15)
C1 0.039(2) 0.024(2) 0.051(3) -0.0010(19) 0.018(2) 0.0060(18)
C2 0.030(2) 0.029(2) 0.048(3) 0.0049(19) 0.0126(18) 0.0054(17)
C3 0.041(3) 0.027(2) 0.042(2) -0.0014(18) 0.0040(19) -0.0015(18)
C4 0.044(3) 0.044(3) 0.059(3) -0.003(2) -0.010(2) 0.009(2)
C5 0.027(2) 0.056(3) 0.080(4) -0.010(3) 0.008(2) -0.002(2)
C6 0.039(3) 0.038(3) 0.072(3) -0.006(2) 0.027(2) -0.004(2)
C7 0.067(4) 0.040(3) 0.054(3) 0.014(2) 0.033(3) 0.016(2)
C8 0.051(3) 0.038(3) 0.039(2) 0.017(2) 0.022(2) 0.011(2)
C9 0.061(3) 0.045(3) 0.038(3) 0.006(2) 0.004(2) -0.003(2)
C10 0.104(5) 0.049(4) 0.053(3) 0.022(3) 0.000(3) -0.025(4)
C11 0.040(3) 0.036(3) 0.043(3) 0.002(2) 0.011(2) 0.014(2)
C12 0.041(3) 0.045(3) 0.039(2) -0.003(2) 0.007(2) 0.008(2)
C13 0.031(2) 0.033(2) 0.039(2) 0.0085(18) 0.0096(17) 0.0059(17)
C14 0.038(3) 0.032(2) 0.060(3) -0.002(2) 0.003(2) 0.0107(19)
C15 0.042(3) 0.038(3) 0.054(3) -0.005(2) -0.002(2) 0.008(2)
C16 0.034(2) 0.038(3) 0.040(2) 0.0030(19) 0.0049(19) 0.0033(19)
N2 0.049(2) 0.044(2) 0.041(2) 0.0087(18) 0.0148(18) -0.0066(19)
C17 0.056(3) 0.067(4) 0.044(3) 0.017(3) 0.005(2) -0.011(3)
C18 0.075(4) 0.079(5) 0.050(3) 0.024(3) 0.007(3) -0.017(4)
C19 0.096(5) 0.062(4) 0.041(3) 0.006(3) 0.016(3) -0.023(4)
C20 0.083(5) 0.080(5) 0.086(5) 0.007(4) 0.052(4) -0.003(4)
C21 0.069(4) 0.068(4) 0.081(4) 0.025(3) 0.045(4) 0.008(3)
C22 0.111(6) 0.097(6) 0.058(4) -0.005(4) 0.029(4) -0.042(5)

_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 1.945(4) . ?
Zn1 O3 1.965(4) 1_565 ?
Zn1 N1 2.053(4) . ?
Zn1 N2 2.093(2) . ?
O1 C8 1.226(6) . ?
O2 C8 1.271(6) . ?
O3 C10 1.184(7) . ?
O3 Zn1 1.965(4) 1_545 ?
O4 C10 1.289(9) . ?
O5 H1W 0.8361 . ?
O5 H2W 0.8505 . ?
N1 C11 1.330(6) . ?
N1 C15 1.344(6) . ?
C1 C2 1.393(6) . ?
C1 C6 1.395(7) . ?
C1 C7 1.530(7) . ?
C2 C3 1.392(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(7) . ?
C3 C9 1.504(7) . ?
C4 C5 1.387(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.512(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.523(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(7) . ?
C13 C16 1.464(6) . ?
C14 C15 1.371(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.329(9) 2_466 ?
C16 H16 0.9300 . ?
N2 C21 1.3403 . ?
N2 C17 1.3453 . ?
C17 C18 1.3527 . ?
C17 H17 0.9300 . ?
C18 C19 1.3657 . ?
C18 H18 0.9300 . ?
C19 C20 1.3614 . ?
C19 C22 1.4286 . ?
C20 C21 1.3557 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C22 1.319(9) 2_557 ?
C22 H22 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 O3 110.16(17) . 1_565 ?
O2 Zn1 N1 123.66(16) . . ?
O3 Zn1 N1 98.11(16) 1_565 . ?
O2 Zn1 N2 109.83(15) . . ?
O3 Zn1 N2 112.37(14) 1_565 . ?
N1 Zn1 N2 102.12(14) . . ?
C8 O2 Zn1 111.0(3) . . ?
C10 O3 Zn1 118.4(4) . 1_545 ?
H1W O5 H2W 108.1 . . ?
C11 N1 C15 116.6(4) . . ?
C11 N1 Zn1 127.3(3) . . ?
C15 N1 Zn1 115.7(3) . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 C7 121.2(4) . . ?
C6 C1 C7 120.2(5) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 118.0(5) . . ?
C2 C3 C9 121.9(4) . . ?
C4 C3 C9 120.1(5) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C1 112.3(4) . . ?
C8 C7 H7A 109.1 . . ?
C1 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
O1 C8 O2 123.4(5) . . ?
O1 C8 C7 120.4(5) . . ?
O2 C8 C7 116.2(5) . . ?
C3 C9 C10 112.4(4) . . ?
C3 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C3 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
O3 C10 O4 118.0(7) . . ?
O3 C10 C9 121.7(5) . . ?
O4 C10 C9 117.9(6) . . ?
N1 C11 C12 123.2(4) . . ?
N1 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 116.4(4) . . ?
C14 C13 C16 123.0(4) . . ?
C12 C13 C16 120.6(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N1 C15 C14 123.8(4) . . ?
N1 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C16 C16 C13 125.5(5) 2_466 . ?
C16 C16 H16 117.3 2_466 . ?
C13 C16 H16 117.3 . . ?
C21 N2 C17 119.8 . . ?
C21 N2 Zn1 122.80(17) . . ?
C17 N2 Zn1 117.45(17) . . ?
N2 C17 C18 120.6 . . ?
N2 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 118.6 . . ?
C20 C19 C22 123.7 . . ?
C18 C19 C22 117.6 . . ?
C21 C20 C19 120.3 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N2 C21 C20 120.6 . . ?
N2 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C22 C19 135.5(6) 2_557 . ?
C22 C22 H22 112.2 2_557 . ?
C19 C22 H22 112.2 . . ?

loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

O3 Zn1 O2 C8 -170.1(3) 1_565 . . . ?
N1 Zn1 O2 C8 -54.9(4) . . . . ?
N2 Zn1 O2 C8 65.6(4) . . . . ?
O2 Zn1 N1 C11 32.1(5) . . . . ?
O3 Zn1 N1 C11 153.0(4) 1_565 . . . ?
N2 Zn1 N1 C11 -91.9(4) . . . . ?
O2 Zn1 N1 C15 -155.6(4) . . . . ?
O3 Zn1 N1 C15 -34.7(4) 1_565 . . . ?
N2 Zn1 N1 C15 80.3(4) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
C7 C1 C2 C3 177.6(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C9 -178.9(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C9 C3 C4 C5 178.4(5) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C4 C5 C6 C1 -1.8(8) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C7 C1 C6 C5 -176.6(5) . . . . ?
C2 C1 C7 C8 49.2(6) . . . . ?
C6 C1 C7 C8 -133.0(5) . . . . ?
Zn1 O2 C8 O1 2.2(6) . . . . ?
Zn1 O2 C8 C7 -176.9(3) . . . . ?
C1 C7 C8 O1 -98.7(6) . . . . ?
C1 C7 C8 O2 80.4(6) . . . . ?
C2 C3 C9 C10 87.3(6) . . . . ?
C4 C3 C9 C10 -91.4(6) . . . . ?
Zn1 O3 C10 O4 22.8(10) 1_545 . . . ?
Zn1 O3 C10 C9 -175.1(5) 1_545 . . . ?
C3 C9 C10 O3 -53.0(9) . . . . ?
C3 C9 C10 O4 109.0(8) . . . . ?
C15 N1 C11 C12 0.9(7) . . . . ?
Zn1 N1 C11 C12 173.1(4) . . . . ?
N1 C11 C12 C13 -2.3(8) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C11 C12 C13 C16 -178.2(4) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C16 C13 C14 C15 179.9(5) . . . . ?
C11 N1 C15 C14 0.9(8) . . . . ?
Zn1 N1 C15 C14 -172.3(4) . . . . ?
C13 C14 C15 N1 -1.2(9) . . . . ?
C14 C13 C16 C16 -12.2(9) . . . 2_466 ?
C12 C13 C16 C16 167.9(6) . . . 2_466 ?
O2 Zn1 N2 C21 -157.8(2) . . . . ?
O3 Zn1 N2 C21 79.2(2) 1_565 . . . ?
N1 Zn1 N2 C21 -25.0(2) . . . . ?
O2 Zn1 N2 C17 21.4(2) . . . . ?
O3 Zn1 N2 C17 -101.6(2) 1_565 . . . ?
N1 Zn1 N2 C17 154.3(2) . . . . ?
C21 N2 C17 C18 -0.7 . . . . ?
Zn1 N2 C17 C18 -179.97(19) . . . . ?
N2 C17 C18 C19 -0.6 . . . . ?
C17 C18 C19 C20 0.8 . . . . ?
C17 C18 C19 C22 177.6 . . . . ?
C18 C19 C20 C21 0.3 . . . . ?
C22 C19 C20 C21 -176.3 . . . . ?
C17 N2 C21 C20 1.8 . . . . ?
Zn1 N2 C21 C20 -179.0(2) . . . . ?
C19 C20 C21 N2 -1.6 . . . . ?
C20 C19 C22 C22 -8.5(9) . . . 2_557 ?
C18 C19 C22 C22 174.9(9) . . . 2_557 ?

loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

O5 H2W O4 0.85 1.74 2.586(16) 178.4 2_656

_diffrn_measured_fraction_theta_max 0.967

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.967

_refine_diff_density_max         1.696

_refine_diff_density_min         -0.986

_refine_diff_density_rms         0.113

# Attachment 'CCDC-717138.cif'

data_c
_database_code_depnum_ccdc_archive 'CCDC 717138'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H44 N4 O8 Zn2'
_chemical_formula_weight         911.59

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.5342(9)
_cell_length_b                   23.754(3)
_cell_length_c                   10.6278(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2580(10)
_cell_angle_gamma                90.00
_cell_volume                     2132.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      25.50

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15952
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3973
_reflns_number_gt                3295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0297P)^2^+1.0068P] where P=(Fo^2^+2Fc^2^)/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         3973
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Zn1 Zn 0.69284(3) 0.879871(9) 0.38391(2) 0.03317(9) Uani 1 1 d . . .
O1 O 0.81999(18) 0.94018(6) 0.32206(15) 0.0469(4) Uani 1 1 d . . .
O2 O 0.68349(19) 0.99645(6) 0.43185(17) 0.0534(4) Uani 1 1 d . . .
O3 O 0.8546(2) 1.25059(7) 0.10213(17) 0.0593(5) Uani 1 1 d . . .
O4 O 0.69955(18) 1.31457(6) 0.17211(14) 0.0449(4) Uani 1 1 d . . .
N1 N 0.70386(19) 0.87444(6) 0.57580(15) 0.0329(4) Uani 1 1 d . . .
N2 N 1.4710(2) 0.88614(7) 1.28408(16) 0.0387(4) Uani 1 1 d . . .
C1 C 0.8377(2) 1.09430(8) 0.3611(2) 0.0394(5) Uani 1 1 d . . .
C2 C 0.7615(2) 1.12896(8) 0.2658(2) 0.0384(5) Uani 1 1 d . . .
H2 H 0.7474 1.1164 0.1821 0.046 Uiso 1 1 calc R . .
C3 C 0.7062(2) 1.18188(8) 0.2928(2) 0.0416(5) Uani 1 1 d . . .
C4 C 0.7291(3) 1.19997(10) 0.4179(3) 0.0571(7) Uani 1 1 d . . .
H4 H 0.6917 1.2351 0.4381 0.068 Uiso 1 1 calc R . .
C5 C 0.8069(3) 1.16646(11) 0.5131(3) 0.0596(7) Uani 1 1 d . . .
H5 H 0.8229 1.1794 0.5966 0.072 Uiso 1 1 calc R . .
C6 C 0.8610(3) 1.11397(10) 0.4848(2) 0.0513(6) Uani 1 1 d . . .
H6 H 0.9135 1.0916 0.5494 0.062 Uiso 1 1 calc R . .
C7 C 0.8927(3) 1.03643(8) 0.3305(3) 0.0501(6) Uani 1 1 d . . .
H7A H 0.9989 1.0308 0.3751 0.060 Uiso 1 1 calc R . .
H7B H 0.8984 1.0345 0.2401 0.060 Uiso 1 1 calc R . .
C8 C 0.7875(2) 0.98848(8) 0.3652(2) 0.0390(5) Uani 1 1 d . . .
C9 C 0.6255(3) 1.21940(9) 0.1879(3) 0.0548(7) Uani 1 1 d . . .
H9A H 0.5351 1.2376 0.2163 0.066 Uiso 1 1 calc R . .
H9B H 0.5870 1.1966 0.1142 0.066 Uiso 1 1 calc R . .
C10 C 0.7383(3) 1.26408(8) 0.1503(2) 0.0376(5) Uani 1 1 d . . .
C11 C 0.6186(2) 0.90796(9) 0.6409(2) 0.0392(5) Uani 1 1 d . . .
H11 H 0.5480 0.9333 0.5965 0.047 Uiso 1 1 calc R . .
C12 C 0.6317(2) 0.90626(9) 0.7714(2) 0.0399(5) Uani 1 1 d . . .
H12 H 0.5709 0.9305 0.8132 0.048 Uiso 1 1 calc R . .
C13 C 0.7339(2) 0.86899(9) 0.84123(19) 0.0360(5) Uani 1 1 d . . .
C14 C 0.8209(3) 0.83428(9) 0.7729(2) 0.0434(5) Uani 1 1 d . . .
H14 H 0.8914 0.8084 0.8151 0.052 Uiso 1 1 calc R . .
C15 C 0.8031(2) 0.83807(9) 0.6425(2) 0.0402(5) Uani 1 1 d . . .
H15 H 0.8627 0.8143 0.5986 0.048 Uiso 1 1 calc R . .
C16 C 0.7457(3) 0.86559(11) 0.9847(2) 0.0488(6) Uani 1 1 d . . .
H16A H 0.6788 0.8350 1.0057 0.059 Uiso 1 1 calc R . .
H16B H 0.7037 0.9002 1.0151 0.059 Uiso 1 1 calc R . .
C17 C 0.9125(3) 0.85650(11) 1.0567(2) 0.0465(5) Uani 1 1 d . . .
H17A H 0.9054 0.8502 1.1459 0.056 Uiso 1 1 calc R . .
H17B H 0.9576 0.8230 1.0241 0.056 Uiso 1 1 calc R . .
C18 C 1.0215(3) 0.90587(10) 1.0449(2) 0.0489(6) Uani 1 1 d . . .
H18A H 1.0379 0.9097 0.9569 0.059 Uiso 1 1 calc R . .
H18B H 0.9715 0.9401 1.0691 0.059 Uiso 1 1 calc R . .
C19 C 1.4127(3) 0.84563(10) 1.2032(2) 0.0485(6) Uani 1 1 d . . .
H19 H 1.4710 0.8127 1.1997 0.058 Uiso 1 1 calc R . .
C20 C 1.2701(3) 0.85057(10) 1.1249(2) 0.0530(6) Uani 1 1 d . . .
H20 H 1.2343 0.8213 1.0701 0.064 Uiso 1 1 calc R . .
C21 C 1.1798(3) 0.89894(9) 1.1273(2) 0.0423(5) Uani 1 1 d . . .
C22 C 1.2399(3) 0.93994(10) 1.2129(2) 0.0505(6) Uani 1 1 d . . .
H22 H 1.1829 0.9729 1.2195 0.061 Uiso 1 1 calc R . .
C23 C 1.3828(3) 0.93241(10) 1.2883(2) 0.0499(6) Uani 1 1 d . . .
H23 H 1.4201 0.9608 1.3450 0.060 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.03818(14) 0.02826(13) 0.03195(13) -0.00227(9) 0.00124(9) 0.00052(10)
O1 0.0548(9) 0.0271(8) 0.0596(10) 0.0035(7) 0.0109(8) 0.0038(7)
O2 0.0538(10) 0.0372(9) 0.0737(11) 0.0005(8) 0.0243(9) -0.0055(7)
O3 0.0584(11) 0.0413(9) 0.0803(13) -0.0035(8) 0.0172(10) 0.0063(8)
O4 0.0612(10) 0.0240(7) 0.0528(9) 0.0017(6) 0.0191(8) -0.0011(7)
N1 0.0346(9) 0.0304(9) 0.0329(9) -0.0023(7) 0.0020(7) -0.0010(7)
N2 0.0379(9) 0.0386(10) 0.0376(9) -0.0057(8) -0.0015(8) -0.0005(8)
C1 0.0370(11) 0.0242(10) 0.0585(14) 0.0090(9) 0.0122(10) -0.0025(9)
C2 0.0408(11) 0.0264(10) 0.0485(13) 0.0037(9) 0.0080(10) -0.0063(8)
C3 0.0384(11) 0.0217(10) 0.0637(15) 0.0076(9) 0.0041(10) -0.0043(8)
C4 0.0690(17) 0.0276(12) 0.0760(18) -0.0070(12) 0.0154(14) 0.0015(11)
C5 0.0759(18) 0.0509(15) 0.0519(15) -0.0061(12) 0.0084(13) -0.0065(13)
C6 0.0521(14) 0.0470(14) 0.0537(15) 0.0170(11) 0.0036(11) -0.0031(11)
C7 0.0499(14) 0.0289(11) 0.0755(17) 0.0118(11) 0.0222(12) 0.0051(10)
C8 0.0395(12) 0.0278(11) 0.0478(13) 0.0083(9) 0.0003(10) 0.0049(9)
C9 0.0403(12) 0.0309(12) 0.0887(19) 0.0164(12) -0.0060(12) -0.0044(10)
C10 0.0422(12) 0.0282(11) 0.0397(12) 0.0050(9) -0.0032(10) -0.0008(9)
C11 0.0398(12) 0.0366(11) 0.0402(12) 0.0012(9) 0.0020(9) 0.0075(9)
C12 0.0375(11) 0.0442(12) 0.0393(12) -0.0061(9) 0.0095(9) 0.0022(9)
C13 0.0286(10) 0.0459(12) 0.0326(10) 0.0005(9) 0.0010(8) -0.0083(9)
C14 0.0414(12) 0.0479(13) 0.0389(12) 0.0040(10) -0.0011(10) 0.0087(10)
C15 0.0424(12) 0.0383(11) 0.0392(12) -0.0035(9) 0.0037(10) 0.0076(9)
C16 0.0368(12) 0.0729(16) 0.0366(12) 0.0016(11) 0.0052(9) -0.0076(11)
C17 0.0462(13) 0.0630(15) 0.0296(11) 0.0067(10) 0.0023(9) -0.0088(11)
C18 0.0483(13) 0.0471(13) 0.0475(13) 0.0028(11) -0.0065(11) -0.0007(11)
C19 0.0487(13) 0.0418(13) 0.0515(14) -0.0139(11) -0.0043(11) 0.0054(10)
C20 0.0525(14) 0.0478(14) 0.0535(14) -0.0185(11) -0.0101(12) 0.0015(11)
C21 0.0408(12) 0.0440(12) 0.0405(12) 0.0009(10) 0.0001(9) -0.0033(10)
C22 0.0451(13) 0.0421(13) 0.0607(15) -0.0084(11) -0.0051(11) 0.0059(10)
C23 0.0490(13) 0.0421(13) 0.0543(14) -0.0152(11) -0.0073(11) 0.0018(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9394(14) 2_645 ?
Zn1 O1 1.9665(15) . ?
Zn1 N1 2.0321(16) . ?
Zn1 N2 2.0382(17) 1_454 ?
O1 C8 1.280(2) . ?
O2 C8 1.227(3) . ?
O3 C10 1.222(3) . ?
O4 C10 1.274(2) . ?
O4 Zn1 1.9394(14) 2_655 ?
N1 C11 1.337(3) . ?
N1 C15 1.339(3) . ?
N2 C23 1.337(3) . ?
N2 C19 1.338(3) . ?
N2 Zn1 2.0382(17) 1_656 ?
C1 C6 1.383(3) . ?
C1 C2 1.392(3) . ?
C1 C7 1.503(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 C9 1.514(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.524(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(3) . ?
C13 C16 1.516(3) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.531(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.513(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.510(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C22 C23 1.372(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 99.89(6) 2_645 . ?
O4 Zn1 N1 107.56(6) 2_645 . ?
O1 Zn1 N1 115.69(6) . . ?
O4 Zn1 N2 110.12(7) 2_645 1_454 ?
O1 Zn1 N2 106.78(7) . 1_454 ?
N1 Zn1 N2 115.64(7) . 1_454 ?
C8 O1 Zn1 112.02(14) . . ?
C10 O4 Zn1 123.37(14) . 2_655 ?
C11 N1 C15 117.38(17) . . ?
C11 N1 Zn1 122.11(14) . . ?
C15 N1 Zn1 120.47(14) . . ?
C23 N2 C19 116.99(18) . . ?
C23 N2 Zn1 121.87(14) . 1_656 ?
C19 N2 Zn1 120.91(15) . 1_656 ?
C6 C1 C2 118.7(2) . . ?
C6 C1 C7 120.5(2) . . ?
C2 C1 C7 120.7(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 C9 120.8(2) . . ?
C2 C3 C9 120.9(2) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C1 C7 C8 114.64(18) . . ?
C1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O2 C8 O1 123.80(19) . . ?
O2 C8 C7 121.55(19) . . ?
O1 C8 C7 114.62(19) . . ?
C3 C9 C10 111.44(18) . . ?
C3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 O4 124.8(2) . . ?
O3 C10 C9 120.56(19) . . ?
O4 C10 C9 114.7(2) . . ?
N1 C11 C12 122.18(19) . . ?
N1 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 120.94(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 116.41(19) . . ?
C12 C13 C16 121.34(19) . . ?
C14 C13 C16 122.23(19) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N1 C15 C14 123.1(2) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C13 C16 C17 115.63(18) . . ?
C13 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C13 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C16 112.81(19) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C21 C18 C17 112.14(19) . . ?
C21 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C21 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N2 C19 C20 122.8(2) . . ?
N2 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 116.2(2) . . ?
C22 C21 C18 121.5(2) . . ?
C20 C21 C18 122.2(2) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N2 C23 C22 123.1(2) . . ?
N2 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?

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
O4 Zn1 O1 C8 -169.70(14) 2_645 . . . ?
N1 Zn1 O1 C8 -54.64(16) . . . . ?
N2 Zn1 O1 C8 75.64(15) 1_454 . . . ?
O4 Zn1 N1 C11 -168.70(15) 2_645 . . . ?
O1 Zn1 N1 C11 80.68(17) . . . . ?
N2 Zn1 N1 C11 -45.20(17) 1_454 . . . ?
O4 Zn1 N1 C15 13.96(17) 2_645 . . . ?
O1 Zn1 N1 C15 -96.66(16) . . . . ?
N2 Zn1 N1 C15 137.46(15) 1_454 . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C7 C1 C2 C3 178.22(19) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C9 179.19(19) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C9 C3 C4 C5 -178.0(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C7 C1 C6 C5 -178.3(2) . . . . ?
C6 C1 C7 C8 76.7(3) . . . . ?
C2 C1 C7 C8 -102.9(2) . . . . ?
Zn1 O1 C8 O2 -3.5(3) . . . . ?
Zn1 O1 C8 C7 174.71(15) . . . . ?
C1 C7 C8 O2 -11.8(3) . . . . ?
C1 C7 C8 O1 169.9(2) . . . . ?
C4 C3 C9 C10 78.6(3) . . . . ?
C2 C3 C9 C10 -100.3(2) . . . . ?
Zn1 O4 C10 O3 6.7(3) 2_655 . . . ?
Zn1 O4 C10 C9 -172.61(14) 2_655 . . . ?
C3 C9 C10 O3 64.7(3) . . . . ?
C3 C9 C10 O4 -115.9(2) . . . . ?
C15 N1 C11 C12 0.7(3) . . . . ?
Zn1 N1 C11 C12 -176.70(16) . . . . ?
N1 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C16 -178.2(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C16 C13 C14 C15 178.4(2) . . . . ?
C11 N1 C15 C14 -0.5(3) . . . . ?
Zn1 N1 C15 C14 177.00(17) . . . . ?
C13 C14 C15 N1 0.1(3) . . . . ?
C12 C13 C16 C17 -141.6(2) . . . . ?
C14 C13 C16 C17 40.2(3) . . . . ?
C13 C16 C17 C18 65.9(3) . . . . ?
C16 C17 C18 C21 173.99(19) . . . . ?
C23 N2 C19 C20 1.2(4) . . . . ?
Zn1 N2 C19 C20 -173.54(19) 1_656 . . . ?
N2 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C19 C20 C21 C18 -178.9(2) . . . . ?
C17 C18 C21 C22 -126.5(2) . . . . ?
C17 C18 C21 C20 51.1(3) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C18 C21 C22 C23 179.0(2) . . . . ?
C19 N2 C23 C22 -1.2(4) . . . . ?
Zn1 N2 C23 C22 173.48(19) 1_656 . . . ?
C21 C22 C23 N2 0.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.043

# Attachment 'CCDC-717139.cif'

data_d
_database_code_depnum_ccdc_archive 'CCDC 717139'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Cd2 N4 O10'
_chemical_formula_weight         957.53

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.906(2)
_cell_length_b                   11.047(2)
_cell_length_c                   15.799(3)
_cell_angle_alpha                91.546(2)
_cell_angle_beta                 90.233(2)
_cell_angle_gamma                94.030(2)
_cell_volume                     1898.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9144
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.24

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14114
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7010
_reflns_number_gt                6224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0347P)^2^+0.9051P] where P=(Fo^2^+2Fc^2^)/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         7010
_refine_ls_number_parameters     517
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.861908(16) 0.387860(15) 0.197265(11) 0.03472(6) Uani 1 1 d . . .
Cd2 Cd 0.621299(14) 0.149532(16) 0.309056(10) 0.03326(6) Uani 1 1 d . . .
O1 O 0.3516(3) 0.7799(3) 0.40117(19) 0.0879(8) Uani 1 1 d D . .
O2 O 0.2273(3) 0.6659(3) 0.0760(2) 0.1038(10) Uani 1 1 d D . .
O3 O 0.78498(15) 0.30255(16) 0.33735(12) 0.0423(4) Uani 1 1 d . . .
O4 O 0.97655(16) 0.2957(2) 0.29629(14) 0.0618(6) Uani 1 1 d . . .
O5 O 1.34363(17) -0.08390(19) 0.56058(12) 0.0513(5) Uani 1 1 d . . .
O6 O 1.4180(2) 0.07858(19) 0.63098(12) 0.0566(5) Uani 1 1 d . . .
O7 O 0.7316(2) 0.04042(17) 0.21742(13) 0.0616(6) Uani 1 1 d . . .
O8 O 0.71436(17) 0.21926(15) 0.16368(12) 0.0468(4) Uani 1 1 d . . .
O9 O 1.0626(2) -0.34454(18) -0.07134(12) 0.0547(5) Uani 1 1 d . . .
O10 O 0.8929(2) -0.4303(2) -0.12970(13) 0.0635(6) Uani 1 1 d . . .
N1 N 0.92042(19) 0.58561(18) 0.24423(12) 0.0384(5) Uani 1 1 d . . .
N2 N 0.69496(19) 0.50818(18) 0.18431(13) 0.0378(5) Uani 1 1 d . . .
N3 N 0.48747(17) 0.30251(18) 0.33104(12) 0.0351(4) Uani 1 1 d . . .
N4 N 0.43044(19) 0.09127(18) 0.24607(13) 0.0394(5) Uani 1 1 d . . .
C1 C 1.0355(3) 0.6215(3) 0.26971(18) 0.0497(7) Uani 1 1 d . . .
H1 H 1.0941 0.5642 0.2698 0.060 Uiso 1 1 calc R . .
C2 C 1.0705(3) 0.7385(3) 0.29555(19) 0.0575(8) Uani 1 1 d . . .
H2 H 1.1505 0.7602 0.3136 0.069 Uiso 1 1 calc R . .
C3 C 0.9833(3) 0.8227(3) 0.2939(2) 0.0598(8) Uani 1 1 d . . .
H3 H 1.0044 0.9029 0.3105 0.072 Uiso 1 1 calc R . .
C4 C 0.8654(3) 0.7885(2) 0.26784(18) 0.0493(7) Uani 1 1 d . . .
H4 H 0.8065 0.8453 0.2663 0.059 Uiso 1 1 calc R . .
C5 C 0.8352(2) 0.6682(2) 0.24383(14) 0.0356(5) Uani 1 1 d . . .
C6 C 0.7091(2) 0.6230(2) 0.21552(15) 0.0366(5) Uani 1 1 d . . .
C7 C 0.6101(3) 0.6951(3) 0.2206(2) 0.0549(8) Uani 1 1 d . . .
H7 H 0.6206 0.7739 0.2429 0.066 Uiso 1 1 calc R . .
C8 C 0.4958(3) 0.6487(3) 0.1923(2) 0.0679(9) Uani 1 1 d . . .
H8 H 0.4286 0.6959 0.1960 0.081 Uiso 1 1 calc R . .
C9 C 0.4820(3) 0.5328(3) 0.1589(2) 0.0590(8) Uani 1 1 d . . .
H9 H 0.4062 0.5007 0.1384 0.071 Uiso 1 1 calc R . .
C10 C 0.5838(3) 0.4651(3) 0.15635(18) 0.0496(7) Uani 1 1 d . . .
H10 H 0.5747 0.3861 0.1343 0.060 Uiso 1 1 calc R . .
C11 C 0.5188(2) 0.4050(3) 0.37529(18) 0.0467(6) Uani 1 1 d . . .
H11 H 0.5980 0.4162 0.3975 0.056 Uiso 1 1 calc R . .
C12 C 0.4393(3) 0.4946(3) 0.38958(19) 0.0507(7) Uani 1 1 d . . .
H12 H 0.4645 0.5653 0.4200 0.061 Uiso 1 1 calc R . .
C13 C 0.3215(3) 0.4773(3) 0.35771(19) 0.0508(7) Uani 1 1 d . . .
H13 H 0.2658 0.5363 0.3666 0.061 Uiso 1 1 calc R . .
C14 C 0.2865(2) 0.3715(2) 0.31245(18) 0.0446(6) Uani 1 1 d . . .
H14 H 0.2071 0.3584 0.2908 0.053 Uiso 1 1 calc R . .
C15 C 0.3715(2) 0.2853(2) 0.29977(14) 0.0316(5) Uani 1 1 d . . .
C16 C 0.3406(2) 0.1682(2) 0.25292(14) 0.0329(5) Uani 1 1 d . . .
C17 C 0.2246(2) 0.1375(3) 0.21841(18) 0.0501(7) Uani 1 1 d . . .
H17 H 0.1629 0.1913 0.2228 0.060 Uiso 1 1 calc R . .
C18 C 0.2027(3) 0.0263(3) 0.1777(2) 0.0618(8) Uani 1 1 d . . .
H18 H 0.1255 0.0047 0.1545 0.074 Uiso 1 1 calc R . .
C19 C 0.2936(3) -0.0527(3) 0.1714(2) 0.0584(8) Uani 1 1 d . . .
H19 H 0.2797 -0.1283 0.1445 0.070 Uiso 1 1 calc R . .
C20 C 0.4070(3) -0.0160(2) 0.20636(18) 0.0511(7) Uani 1 1 d . . .
H20 H 0.4698 -0.0685 0.2020 0.061 Uiso 1 1 calc R . .
C21 C 0.8935(2) 0.2720(3) 0.34852(18) 0.0474(7) Uani 1 1 d . . .
C22 C 0.9213(3) 0.2032(4) 0.4277(3) 0.0951(16) Uani 1 1 d . . .
H22A H 0.8592 0.2182 0.4697 0.114 Uiso 1 1 calc R . .
H22B H 0.9147 0.1169 0.4137 0.114 Uiso 1 1 calc R . .
C23 C 1.0465(2) 0.2362(3) 0.46642(19) 0.0525(8) Uani 1 1 d . . .
C24 C 1.0691(3) 0.3444(3) 0.5106(2) 0.0657(10) Uani 1 1 d . . .
H24 H 1.0071 0.3977 0.5158 0.079 Uiso 1 1 calc R . .
C25 C 1.1821(3) 0.3752(3) 0.5472(2) 0.0632(9) Uani 1 1 d . . .
H25 H 1.1964 0.4491 0.5765 0.076 Uiso 1 1 calc R . .
C26 C 1.2739(3) 0.2961(3) 0.54027(17) 0.0475(6) Uani 1 1 d . . .
H26 H 1.3499 0.3163 0.5658 0.057 Uiso 1 1 calc R . .
C27 C 1.2544(2) 0.1869(2) 0.49579(15) 0.0346(5) Uani 1 1 d . . .
C28 C 1.1400(2) 0.1577(2) 0.45922(15) 0.0396(6) Uani 1 1 d . . .
H28 H 1.1257 0.0843 0.4294 0.048 Uiso 1 1 calc R . .
C29 C 1.3563(3) 0.1018(3) 0.48623(18) 0.0538(8) Uani 1 1 d . . .
H29A H 1.4324 0.1486 0.4739 0.065 Uiso 1 1 calc R . .
H29B H 1.3375 0.0462 0.4386 0.065 Uiso 1 1 calc R . .
C30 C 1.3742(2) 0.0287(3) 0.56576(17) 0.0405(6) Uani 1 1 d . . .
C31 C 0.7491(3) 0.1132(2) 0.15852(18) 0.0454(6) Uani 1 1 d . . .
C32 C 0.8142(4) 0.0713(3) 0.0790(2) 0.0685(10) Uani 1 1 d . . .
H32A H 0.8019 0.1276 0.0342 0.082 Uiso 1 1 calc R . .
H32B H 0.9018 0.0725 0.0903 0.082 Uiso 1 1 calc R . .
C33 C 0.7683(3) -0.0544(2) 0.04936(17) 0.0473(7) Uani 1 1 d . . .
C34 C 0.6469(3) -0.0780(3) 0.0259(2) 0.0677(9) Uani 1 1 d . . .
H34 H 0.5941 -0.0155 0.0287 0.081 Uiso 1 1 calc R . .
C35 C 0.6024(3) -0.1911(4) -0.0014(3) 0.0799(11) Uani 1 1 d . . .
H35 H 0.5204 -0.2048 -0.0174 0.096 Uiso 1 1 calc R . .
C36 C 0.6797(3) -0.2851(3) -0.0051(2) 0.0622(8) Uani 1 1 d . . .
H36 H 0.6493 -0.3622 -0.0234 0.075 Uiso 1 1 calc R . .
C37 C 0.8021(2) -0.2651(2) 0.01849(15) 0.0389(6) Uani 1 1 d . . .
C38 C 0.8443(2) -0.1494(2) 0.04512(15) 0.0374(5) Uani 1 1 d . . .
H38 H 0.9265 -0.1350 0.0607 0.045 Uiso 1 1 calc R . .
C39 C 0.8861(3) -0.3679(3) 0.01687(17) 0.0528(7) Uani 1 1 d . . .
H39A H 0.8387 -0.4428 0.0293 0.063 Uiso 1 1 calc R . .
H39B H 0.9481 -0.3531 0.0608 0.063 Uiso 1 1 calc R . .
C40 C 0.9497(3) -0.3827(2) -0.06855(17) 0.0440(6) Uani 1 1 d . . .
H2W H 0.4225(18) 0.811(3) 0.3804(16) 0.066 Uiso 1 1 d D . .
H3W H 0.172(2) 0.672(3) 0.0344(15) 0.066 Uiso 1 1 d D . .
H1W H 0.343(3) 0.815(3) 0.4521(11) 0.066 Uiso 1 1 d D . .
H4W H 0.209(3) 0.5958(18) 0.1007(17) 0.066 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.04278(11) 0.02760(10) 0.03474(10) -0.00154(7) -0.00236(7) 0.01041(7)
Cd2 0.02738(9) 0.03739(11) 0.03556(10) -0.00042(7) -0.00241(7) 0.00700(7)
O1 0.0803(18) 0.0791(18) 0.099(2) -0.0305(16) -0.0013(15) -0.0180(14)
O2 0.115(2) 0.080(2) 0.112(2) 0.0003(17) -0.048(2) -0.0229(18)
O3 0.0262(8) 0.0473(10) 0.0536(11) 0.0062(8) -0.0092(7) 0.0035(7)
O4 0.0317(10) 0.0869(16) 0.0703(14) 0.0387(12) 0.0052(9) 0.0141(10)
O5 0.0422(10) 0.0598(13) 0.0513(11) 0.0133(9) -0.0055(8) -0.0036(9)
O6 0.0721(14) 0.0544(12) 0.0450(11) 0.0058(9) -0.0040(10) 0.0153(10)
O7 0.0869(16) 0.0393(11) 0.0619(13) 0.0080(9) 0.0276(11) 0.0240(10)
O8 0.0523(11) 0.0282(9) 0.0601(12) -0.0100(8) 0.0020(9) 0.0085(8)
O9 0.0703(14) 0.0436(11) 0.0501(11) -0.0035(9) 0.0115(10) 0.0050(10)
O10 0.0761(15) 0.0701(14) 0.0449(12) -0.0101(10) 0.0040(10) 0.0133(12)
N1 0.0412(12) 0.0365(11) 0.0380(11) -0.0065(9) -0.0042(9) 0.0092(9)
N2 0.0440(12) 0.0296(10) 0.0406(11) -0.0015(8) -0.0043(9) 0.0101(9)
N3 0.0266(10) 0.0380(11) 0.0405(11) -0.0026(9) -0.0027(8) 0.0029(8)
N4 0.0396(11) 0.0329(11) 0.0458(12) 0.0003(9) -0.0106(9) 0.0053(9)
C1 0.0454(15) 0.0529(17) 0.0511(16) -0.0098(13) -0.0063(12) 0.0101(13)
C2 0.0504(17) 0.062(2) 0.0582(18) -0.0108(15) -0.0034(14) -0.0055(15)
C3 0.071(2) 0.0388(16) 0.068(2) -0.0095(14) -0.0021(16) -0.0094(15)
C4 0.0619(18) 0.0317(14) 0.0548(17) -0.0047(12) -0.0006(14) 0.0091(12)
C5 0.0457(14) 0.0311(12) 0.0308(12) -0.0020(9) -0.0004(10) 0.0085(10)
C6 0.0465(14) 0.0312(12) 0.0332(12) -0.0022(10) -0.0023(10) 0.0125(10)
C7 0.0540(17) 0.0404(15) 0.071(2) -0.0172(14) -0.0143(15) 0.0191(13)
C8 0.0539(19) 0.061(2) 0.092(3) -0.0174(18) -0.0185(17) 0.0286(16)
C9 0.0492(17) 0.0566(18) 0.072(2) -0.0103(15) -0.0202(15) 0.0130(14)
C10 0.0548(17) 0.0380(15) 0.0561(17) -0.0071(12) -0.0133(13) 0.0081(12)
C11 0.0301(13) 0.0509(16) 0.0578(17) -0.0122(13) -0.0087(12) 0.0003(11)
C12 0.0451(15) 0.0437(15) 0.0624(18) -0.0154(13) -0.0059(13) 0.0034(12)
C13 0.0422(15) 0.0464(16) 0.0650(18) -0.0103(13) -0.0048(13) 0.0165(12)
C14 0.0320(13) 0.0444(15) 0.0577(17) -0.0016(12) -0.0088(11) 0.0071(11)
C15 0.0250(11) 0.0359(12) 0.0343(12) 0.0038(9) -0.0018(9) 0.0030(9)
C16 0.0303(12) 0.0369(13) 0.0316(12) 0.0044(10) -0.0020(9) 0.0006(10)
C17 0.0333(13) 0.0563(17) 0.0603(18) -0.0066(14) -0.0145(12) 0.0041(12)
C18 0.0502(17) 0.061(2) 0.071(2) -0.0091(16) -0.0245(15) -0.0092(15)
C19 0.072(2) 0.0424(16) 0.0591(18) -0.0058(13) -0.0181(16) -0.0058(15)
C20 0.0599(18) 0.0369(15) 0.0568(17) -0.0024(12) -0.0168(14) 0.0083(13)
C21 0.0285(13) 0.0577(17) 0.0564(17) 0.0218(13) -0.0094(12) -0.0007(12)
C22 0.0284(15) 0.154(4) 0.104(3) 0.090(3) -0.0224(17) -0.0183(19)
C23 0.0276(13) 0.076(2) 0.0551(17) 0.0390(16) -0.0031(12) 0.0015(13)
C24 0.062(2) 0.065(2) 0.076(2) 0.0341(18) 0.0230(17) 0.0375(17)
C25 0.093(3) 0.0421(17) 0.0557(19) 0.0031(14) 0.0058(17) 0.0090(17)
C26 0.0461(15) 0.0486(16) 0.0466(15) 0.0071(12) -0.0117(12) -0.0065(12)
C27 0.0282(11) 0.0432(14) 0.0335(12) 0.0121(10) -0.0014(9) 0.0063(10)
C28 0.0393(13) 0.0421(14) 0.0370(13) 0.0109(10) -0.0075(11) -0.0042(11)
C29 0.0524(16) 0.069(2) 0.0442(15) 0.0207(14) 0.0128(13) 0.0291(15)
C30 0.0243(11) 0.0546(17) 0.0453(15) 0.0157(12) 0.0070(10) 0.0157(11)
C31 0.0546(16) 0.0290(13) 0.0527(16) -0.0083(11) 0.0092(13) 0.0055(11)
C32 0.103(3) 0.0322(15) 0.070(2) -0.0063(14) 0.0424(19) 0.0017(16)
C33 0.0666(18) 0.0342(14) 0.0420(14) -0.0038(11) 0.0151(13) 0.0097(12)
C34 0.066(2) 0.067(2) 0.075(2) -0.0083(17) -0.0031(17) 0.0400(17)
C35 0.0515(19) 0.095(3) 0.094(3) -0.025(2) -0.0223(18) 0.0200(19)
C36 0.0627(19) 0.0531(18) 0.069(2) -0.0242(15) -0.0097(16) -0.0007(15)
C37 0.0532(15) 0.0327(13) 0.0322(12) -0.0039(10) 0.0073(11) 0.0136(11)
C38 0.0403(13) 0.0370(13) 0.0351(13) -0.0044(10) 0.0069(10) 0.0054(10)
C39 0.079(2) 0.0412(15) 0.0418(15) 0.0065(12) 0.0172(14) 0.0293(15)
C40 0.0666(19) 0.0264(12) 0.0414(15) 0.0023(10) 0.0100(13) 0.0201(12)

_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 O9 2.2096(19) 2_755 ?
Cd1 O4 2.3016(18) . ?
Cd1 N1 2.333(2) . ?
Cd1 N2 2.340(2) . ?
Cd1 O8 2.4205(18) . ?
Cd1 O3 2.5509(18) . ?
Cd2 O5 2.2422(19) 2_756 ?
Cd2 O7 2.2625(19) . ?
Cd2 N3 2.329(2) . ?
Cd2 N4 2.345(2) . ?
Cd2 O3 2.4027(17) . ?
Cd2 O8 2.627(2) . ?
O1 H2W 0.890(10) . ?
O1 H1W 0.892(10) . ?
O2 H3W 0.895(10) . ?
O2 H4W 0.888(10) . ?
O3 C21 1.266(3) . ?
O4 C21 1.247(3) . ?
O5 C30 1.266(3) . ?
O5 Cd2 2.2422(19) 2_756 ?
O6 C30 1.234(3) . ?
O7 C31 1.253(3) . ?
O8 C31 1.257(3) . ?
O9 C40 1.274(3) . ?
O9 Cd1 2.2096(19) 2_755 ?
O10 C40 1.231(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.347(3) . ?
N2 C10 1.340(3) . ?
N2 C6 1.347(3) . ?
N3 C11 1.337(3) . ?
N3 C15 1.355(3) . ?
N4 C20 1.333(3) . ?
N4 C16 1.344(3) . ?
C1 C2 1.373(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(3) . ?
C6 C7 1.387(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.489(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.522(4) . ?
C22 C23 1.511(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.375(5) . ?
C23 C28 1.387(4) . ?
C24 C25 1.377(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(3) . ?
C27 C29 1.510(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.531(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 C32 1.523(4) . ?
C32 C33 1.504(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.379(4) . ?
C33 C38 1.383(4) . ?
C34 C35 1.365(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(3) . ?
C37 C39 1.508(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.530(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 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
O9 Cd1 O4 107.44(8) 2_755 . ?
O9 Cd1 N1 112.49(7) 2_755 . ?
O4 Cd1 N1 95.26(8) . . ?
O9 Cd1 N2 110.51(8) 2_755 . ?
O4 Cd1 N2 142.05(7) . . ?
N1 Cd1 N2 70.74(7) . . ?
O9 Cd1 O8 84.02(7) 2_755 . ?
O4 Cd1 O8 98.46(7) . . ?
N1 Cd1 O8 154.20(7) . . ?
N2 Cd1 O8 85.16(7) . . ?
O9 Cd1 O3 145.64(7) 2_755 . ?
O4 Cd1 O3 53.52(6) . . ?
N1 Cd1 O3 98.66(7) . . ?
N2 Cd1 O3 92.78(6) . . ?
O8 Cd1 O3 72.81(6) . . ?
O5 Cd2 O7 107.48(8) 2_756 . ?
O5 Cd2 N3 104.00(7) 2_756 . ?
O7 Cd2 N3 148.52(7) . . ?
O5 Cd2 N4 117.56(7) 2_756 . ?
O7 Cd2 N4 95.12(8) . . ?
N3 Cd2 N4 70.37(7) . . ?
O5 Cd2 O3 86.57(6) 2_756 . ?
O7 Cd2 O3 94.65(7) . . ?
N3 Cd2 O3 86.60(6) . . ?
N4 Cd2 O3 149.55(6) . . ?
O5 Cd2 O8 147.39(6) 2_756 . ?
O7 Cd2 O8 52.60(6) . . ?
N3 Cd2 O8 98.80(6) . . ?
N4 Cd2 O8 91.85(7) . . ?
O3 Cd2 O8 71.72(6) . . ?
H2W O1 H1W 107.0(15) . . ?
H3W O2 H4W 107.1(15) . . ?
C21 O3 Cd2 119.89(17) . . ?
C21 O3 Cd1 86.24(15) . . ?
Cd2 O3 Cd1 108.92(7) . . ?
C21 O4 Cd1 98.37(15) . . ?
C30 O5 Cd2 104.14(16) . 2_756 ?
C31 O7 Cd2 101.45(16) . . ?
C31 O8 Cd1 119.81(17) . . ?
C31 O8 Cd2 84.18(16) . . ?
Cd1 O8 Cd2 105.94(7) . . ?
C40 O9 Cd1 109.70(17) . 2_755 ?
C1 N1 C5 118.7(2) . . ?
C1 N1 Cd1 123.18(17) . . ?
C5 N1 Cd1 118.12(16) . . ?
C10 N2 C6 118.9(2) . . ?
C10 N2 Cd1 123.42(17) . . ?
C6 N2 Cd1 117.28(16) . . ?
C11 N3 C15 118.5(2) . . ?
C11 N3 Cd2 122.95(16) . . ?
C15 N3 Cd2 118.51(15) . . ?
C20 N4 C16 119.2(2) . . ?
C20 N4 Cd2 122.61(18) . . ?
C16 N4 Cd2 118.12(15) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 C6 116.3(2) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 C7 120.9(2) . . ?
N2 C6 C5 117.0(2) . . ?
C7 C6 C5 122.1(2) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 123.1(2) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 121.3(2) . . ?
N3 C15 C16 116.3(2) . . ?
C14 C15 C16 122.4(2) . . ?
N4 C16 C17 120.7(2) . . ?
N4 C16 C15 116.7(2) . . ?
C17 C16 C15 122.6(2) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 117.6(3) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
N4 C20 C19 123.0(3) . . ?
N4 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
O4 C21 O3 121.8(2) . . ?
O4 C21 C22 119.8(2) . . ?
O3 C21 C22 118.3(2) . . ?
C23 C22 C21 114.7(2) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 C22 120.3(3) . . ?
C28 C23 C22 120.9(3) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 118.7(2) . . ?
C26 C27 C29 120.6(2) . . ?
C28 C27 C29 120.7(3) . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C27 C29 C30 112.5(2) . . ?
C27 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C27 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
O6 C30 O5 122.4(2) . . ?
O6 C30 C29 120.7(3) . . ?
O5 C30 C29 116.9(3) . . ?
O7 C31 O8 121.6(2) . . ?
O7 C31 C32 118.7(2) . . ?
O8 C31 C32 119.6(3) . . ?
C33 C32 C31 112.4(2) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C38 117.9(3) . . ?
C34 C33 C32 120.1(3) . . ?
C38 C33 C32 122.0(3) . . ?
C35 C34 C33 121.5(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 118.3(2) . . ?
C38 C37 C39 121.0(3) . . ?
C36 C37 C39 120.6(3) . . ?
C37 C38 C33 122.1(3) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
C37 C39 C40 112.5(2) . . ?
C37 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C37 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
O10 C40 O9 123.3(3) . . ?
O10 C40 C39 120.5(3) . . ?
O9 C40 C39 116.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd2 O3 C21 64.5(2) 2_756 . . . ?
O7 Cd2 O3 C21 -42.8(2) . . . . ?
N3 Cd2 O3 C21 168.8(2) . . . . ?
N4 Cd2 O3 C21 -151.12(19) . . . . ?
O8 Cd2 O3 C21 -90.8(2) . . . . ?
O5 Cd2 O3 Cd1 161.24(8) 2_756 . . . ?
O7 Cd2 O3 Cd1 53.96(8) . . . . ?
N3 Cd2 O3 Cd1 -94.50(7) . . . . ?
N4 Cd2 O3 Cd1 -54.40(16) . . . . ?
O8 Cd2 O3 Cd1 5.93(6) . . . . ?
O9 Cd1 O3 C21 64.2(2) 2_755 . . . ?
O4 Cd1 O3 C21 -0.90(17) . . . . ?
N1 Cd1 O3 C21 -91.06(17) . . . . ?
N2 Cd1 O3 C21 -161.99(17) . . . . ?
O8 Cd1 O3 C21 113.95(17) . . . . ?
O9 Cd1 O3 Cd2 -56.17(14) 2_755 . . . ?
O4 Cd1 O3 Cd2 -121.26(11) . . . . ?
N1 Cd1 O3 Cd2 148.58(7) . . . . ?
N2 Cd1 O3 Cd2 77.66(8) . . . . ?
O8 Cd1 O3 Cd2 -6.40(6) . . . . ?
O9 Cd1 O4 C21 -146.63(19) 2_755 . . . ?
N1 Cd1 O4 C21 97.8(2) . . . . ?
N2 Cd1 O4 C21 32.7(3) . . . . ?
O8 Cd1 O4 C21 -60.3(2) . . . . ?
O3 Cd1 O4 C21 0.92(17) . . . . ?
O5 Cd2 O7 C31 -152.73(18) 2_756 . . . ?
N3 Cd2 O7 C31 26.2(3) . . . . ?
N4 Cd2 O7 C31 86.26(19) . . . . ?
O3 Cd2 O7 C31 -64.87(19) . . . . ?
O8 Cd2 O7 C31 -2.15(16) . . . . ?
O9 Cd1 O8 C31 67.7(2) 2_755 . . . ?
O4 Cd1 O8 C31 -39.1(2) . . . . ?
N1 Cd1 O8 C31 -160.51(19) . . . . ?
N2 Cd1 O8 C31 178.9(2) . . . . ?
O3 Cd1 O8 C31 -86.7(2) . . . . ?
O9 Cd1 O8 Cd2 160.08(8) 2_755 . . . ?
O4 Cd1 O8 Cd2 53.28(8) . . . . ?
N1 Cd1 O8 Cd2 -68.09(17) . . . . ?
N2 Cd1 O8 Cd2 -88.66(7) . . . . ?
O3 Cd1 O8 Cd2 5.76(5) . . . . ?
O5 Cd2 O8 C31 62.5(2) 2_756 . . . ?
O7 Cd2 O8 C31 2.12(16) . . . . ?
N3 Cd2 O8 C31 -163.34(16) . . . . ?
N4 Cd2 O8 C31 -92.92(16) . . . . ?
O3 Cd2 O8 C31 113.22(17) . . . . ?
O5 Cd2 O8 Cd1 -56.85(14) 2_756 . . . ?
O7 Cd2 O8 Cd1 -117.26(11) . . . . ?
N3 Cd2 O8 Cd1 77.28(7) . . . . ?
N4 Cd2 O8 Cd1 147.71(7) . . . . ?
O3 Cd2 O8 Cd1 -6.15(6) . . . . ?
O9 Cd1 N1 C1 -71.8(2) 2_755 . . . ?
O4 Cd1 N1 C1 39.6(2) . . . . ?
N2 Cd1 N1 C1 -176.7(2) . . . . ?
O8 Cd1 N1 C1 161.57(19) . . . . ?
O3 Cd1 N1 C1 93.4(2) . . . . ?
O9 Cd1 N1 C5 106.65(18) 2_755 . . . ?
O4 Cd1 N1 C5 -142.02(17) . . . . ?
N2 Cd1 N1 C5 1.76(17) . . . . ?
O8 Cd1 N1 C5 -20.0(3) . . . . ?
O3 Cd1 N1 C5 -88.17(17) . . . . ?
O9 Cd1 N2 C10 74.3(2) 2_755 . . . ?
O4 Cd1 N2 C10 -105.0(2) . . . . ?
N1 Cd1 N2 C10 -178.1(2) . . . . ?
O8 Cd1 N2 C10 -7.5(2) . . . . ?
O3 Cd1 N2 C10 -79.9(2) . . . . ?
O9 Cd1 N2 C6 -113.23(18) 2_755 . . . ?
O4 Cd1 N2 C6 67.5(2) . . . . ?
N1 Cd1 N2 C6 -5.66(17) . . . . ?
O8 Cd1 N2 C6 165.02(18) . . . . ?
O3 Cd1 N2 C6 92.54(18) . . . . ?
O5 Cd2 N3 C11 63.8(2) 2_756 . . . ?
O7 Cd2 N3 C11 -115.2(2) . . . . ?
N4 Cd2 N3 C11 178.5(2) . . . . ?
O3 Cd2 N3 C11 -21.8(2) . . . . ?
O8 Cd2 N3 C11 -92.7(2) . . . . ?
O5 Cd2 N3 C15 -114.15(17) 2_756 . . . ?
O7 Cd2 N3 C15 66.9(2) . . . . ?
N4 Cd2 N3 C15 0.53(16) . . . . ?
O3 Cd2 N3 C15 160.25(17) . . . . ?
O8 Cd2 N3 C15 89.35(17) . . . . ?
O5 Cd2 N4 C20 -82.5(2) 2_756 . . . ?
O7 Cd2 N4 C20 30.2(2) . . . . ?
N3 Cd2 N4 C20 -178.5(2) . . . . ?
O3 Cd2 N4 C20 138.5(2) . . . . ?
O8 Cd2 N4 C20 82.8(2) . . . . ?
O5 Cd2 N4 C16 95.37(18) 2_756 . . . ?
O7 Cd2 N4 C16 -151.87(17) . . . . ?
N3 Cd2 N4 C16 -0.58(16) . . . . ?
O3 Cd2 N4 C16 -43.6(2) . . . . ?
O8 Cd2 N4 C16 -99.26(17) . . . . ?
C5 N1 C1 C2 0.1(4) . . . . ?
Cd1 N1 C1 C2 178.5(2) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
Cd1 N1 C5 C4 -177.44(19) . . . . ?
C1 N1 C5 C6 -179.6(2) . . . . ?
Cd1 N1 C5 C6 1.9(3) . . . . ?
C3 C4 C5 N1 -1.3(4) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
C10 N2 C6 C7 1.5(4) . . . . ?
Cd1 N2 C6 C7 -171.4(2) . . . . ?
C10 N2 C6 C5 -178.4(2) . . . . ?
Cd1 N2 C6 C5 8.7(3) . . . . ?
N1 C5 C6 N2 -7.1(3) . . . . ?
C4 C5 C6 N2 172.2(2) . . . . ?
N1 C5 C6 C7 173.0(3) . . . . ?
C4 C5 C6 C7 -7.7(4) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C8 179.1(3) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C6 N2 C10 C9 -0.7(4) . . . . ?
Cd1 N2 C10 C9 171.6(2) . . . . ?
C8 C9 C10 N2 -0.7(5) . . . . ?
C15 N3 C11 C12 -1.0(4) . . . . ?
Cd2 N3 C11 C12 -178.9(2) . . . . ?
N3 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C11 N3 C15 C14 0.4(4) . . . . ?
Cd2 N3 C15 C14 178.41(19) . . . . ?
C11 N3 C15 C16 -178.5(2) . . . . ?
Cd2 N3 C15 C16 -0.4(3) . . . . ?
C13 C14 C15 N3 0.2(4) . . . . ?
C13 C14 C15 C16 179.0(2) . . . . ?
C20 N4 C16 C17 -0.6(4) . . . . ?
Cd2 N4 C16 C17 -178.61(19) . . . . ?
C20 N4 C16 C15 178.5(2) . . . . ?
Cd2 N4 C16 C15 0.6(3) . . . . ?
N3 C15 C16 N4 -0.1(3) . . . . ?
C14 C15 C16 N4 -178.9(2) . . . . ?
N3 C15 C16 C17 179.1(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
N4 C16 C17 C18 0.7(4) . . . . ?
C15 C16 C17 C18 -178.5(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C16 N4 C20 C19 0.0(4) . . . . ?
Cd2 N4 C20 C19 177.9(2) . . . . ?
C18 C19 C20 N4 0.6(5) . . . . ?
Cd1 O4 C21 O3 -1.8(3) . . . . ?
Cd1 O4 C21 C22 177.4(3) . . . . ?
Cd2 O3 C21 O4 111.3(3) . . . . ?
Cd1 O3 C21 O4 1.6(3) . . . . ?
Cd2 O3 C21 C22 -67.9(4) . . . . ?
Cd1 O3 C21 C22 -177.6(3) . . . . ?
O4 C21 C22 C23 37.7(6) . . . . ?
O3 C21 C22 C23 -143.1(3) . . . . ?
C21 C22 C23 C24 74.4(5) . . . . ?
C21 C22 C23 C28 -106.5(4) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
C22 C23 C24 C25 179.1(3) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C25 C26 C27 C29 178.3(3) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C29 C27 C28 C23 -178.9(2) . . . . ?
C24 C23 C28 C27 0.1(4) . . . . ?
C22 C23 C28 C27 -179.0(2) . . . . ?
C26 C27 C29 C30 78.7(3) . . . . ?
C28 C27 C29 C30 -102.2(3) . . . . ?
Cd2 O5 C30 O6 3.1(3) 2_756 . . . ?
Cd2 O5 C30 C29 -177.90(17) 2_756 . . . ?
C27 C29 C30 O6 -70.6(3) . . . . ?
C27 C29 C30 O5 110.4(3) . . . . ?
Cd2 O7 C31 O8 4.2(3) . . . . ?
Cd2 O7 C31 C32 -175.8(2) . . . . ?
Cd1 O8 C31 O7 101.5(3) . . . . ?
Cd2 O8 C31 O7 -3.6(3) . . . . ?
Cd1 O8 C31 C32 -78.5(3) . . . . ?
Cd2 O8 C31 C32 176.5(3) . . . . ?
O7 C31 C32 C33 43.8(4) . . . . ?
O8 C31 C32 C33 -136.2(3) . . . . ?
C31 C32 C33 C34 61.4(4) . . . . ?
C31 C32 C33 C38 -118.2(3) . . . . ?
C38 C33 C34 C35 -0.5(5) . . . . ?
C32 C33 C34 C35 179.9(3) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C35 C36 C37 C39 178.4(3) . . . . ?
C36 C37 C38 C33 0.4(4) . . . . ?
C39 C37 C38 C33 -178.2(2) . . . . ?
C34 C33 C38 C37 0.0(4) . . . . ?
C32 C33 C38 C37 179.5(2) . . . . ?
C38 C37 C39 C40 -91.6(3) . . . . ?
C36 C37 C39 C40 89.8(3) . . . . ?
Cd1 O9 C40 O10 -3.5(3) 2_755 . . . ?
Cd1 O9 C40 C39 175.70(16) 2_755 . . . ?
C37 C39 C40 O10 -76.4(3) . . . . ?
C37 C39 C40 O9 104.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H3W O9 0.895(10) 2.047(13) 2.929(4) 168(3) 1_465
O1 H1W O5 0.892(10) 2.021(12) 2.903(3) 170(3) 1_465
O1 H2W O6 0.890(10) 2.067(15) 2.918(3) 160(2) 2_766

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.107

# Attachment 'CCDC-717140.cif'

data_123
_database_code_depnum_ccdc_archive 'CCDC 717140'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cd N2 O6'
_chemical_formula_weight         496.78

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.991(4)
_cell_length_b                   11.514(5)
_cell_length_c                   12.075(5)
_cell_angle_alpha                107.352(6)
_cell_angle_beta                 97.505(6)
_cell_angle_gamma                108.925(6)
_cell_volume                     970.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5003
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.05

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5150
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3409
_reflns_number_gt                3293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0231P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0311(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3409
_refine_ls_number_parameters     275
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_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 0.064125(18) 0.180749(13) 0.754514(12) 0.02342(8) Uani 1 1 d . . .
O1 O 0.2963(2) 0.12355(16) 0.85076(14) 0.0384(4) Uani 1 1 d . . .
O2 O 0.2209(2) 0.04690(16) 0.65341(14) 0.0359(4) Uani 1 1 d . . .
O3 O -0.0410(2) -0.27845(17) 1.04856(14) 0.0377(4) Uani 1 1 d . . .
O4 O 0.1590(2) -0.27756(19) 1.19118(15) 0.0458(4) Uani 1 1 d . . .
O5 O -0.1211(2) 0.14170(17) 0.56708(14) 0.0363(4) Uani 1 1 d D . .
H21 H -0.145(3) 0.083(2) 0.4982(14) 0.054 Uiso 1 1 d D . .
H22 H -0.214(3) 0.159(3) 0.577(2) 0.054 Uiso 1 1 d D . .
O6 O 0.5797(3) 0.2218(3) 0.6107(2) 0.0685(6) Uani 1 1 d D . .
H23 H 0.644(4) 0.251(4) 0.6820(15) 0.103 Uiso 1 1 d D . .
H24 H 0.4689(19) 0.180(4) 0.608(3) 0.103 Uiso 1 1 d D . .
N1 N 0.2775(2) 0.36493(17) 0.74385(16) 0.0270(4) Uani 1 1 d . . .
N2 N 0.8675(2) 0.97680(17) 0.74761(16) 0.0286(4) Uani 1 1 d . . .
C1 C 0.2974(3) 0.0475(2) 0.7531(2) 0.0289(5) Uani 1 1 d . . .
C2 C 0.3879(3) -0.0505(2) 0.7515(2) 0.0395(6) Uani 1 1 d . . .
H2A H 0.4242 -0.0744 0.6770 0.047 Uiso 1 1 calc R . .
H2B H 0.4971 -0.0095 0.8171 0.047 Uiso 1 1 calc R . .
C3 C 0.2593(3) -0.1738(2) 0.7634(2) 0.0320(5) Uani 1 1 d . . .
C4 C 0.2867(3) -0.1986(2) 0.8687(2) 0.0309(5) Uani 1 1 d . . .
H4 H 0.3841 -0.1377 0.9331 0.037 Uiso 1 1 calc R . .
C5 C 0.1721(3) -0.3122(2) 0.88018(19) 0.0297(5) Uani 1 1 d . . .
C6 C 0.0255(3) -0.4017(2) 0.7846(2) 0.0363(5) Uani 1 1 d . . .
H6 H -0.0530 -0.4778 0.7911 0.044 Uiso 1 1 calc R . .
C7 C -0.0042(4) -0.3776(3) 0.6793(2) 0.0431(6) Uani 1 1 d . . .
H7 H -0.1030 -0.4376 0.6155 0.052 Uiso 1 1 calc R . .
C8 C 0.1124(4) -0.2649(3) 0.6688(2) 0.0425(6) Uani 1 1 d . . .
H8 H 0.0920 -0.2502 0.5975 0.051 Uiso 1 1 calc R . .
C9 C 0.2088(3) -0.3376(2) 0.9951(2) 0.0344(5) Uani 1 1 d . . .
H9A H 0.3381 -0.2915 1.0343 0.041 Uiso 1 1 calc R . .
H9B H 0.1803 -0.4311 0.9751 0.041 Uiso 1 1 calc R . .
C10 C 0.1012(3) -0.2952(2) 1.08313(19) 0.0278(4) Uani 1 1 d . . .
C11 C 0.2458(3) 0.4104(2) 0.6569(2) 0.0335(5) Uani 1 1 d . . .
H11 H 0.1388 0.3617 0.5960 0.040 Uiso 1 1 calc R . .
C12 C 0.3638(3) 0.5259(2) 0.6531(2) 0.0318(5) Uani 1 1 d . . .
H12 H 0.3365 0.5529 0.5900 0.038 Uiso 1 1 calc R . .
C13 C 0.5233(3) 0.6020(2) 0.74317(19) 0.0248(4) Uani 1 1 d . . .
C14 C 0.5586(3) 0.5538(2) 0.8329(2) 0.0328(5) Uani 1 1 d . . .
H14 H 0.6651 0.6002 0.8944 0.039 Uiso 1 1 calc R . .
C15 C 0.4339(3) 0.4368(2) 0.8295(2) 0.0337(5) Uani 1 1 d . . .
H15 H 0.4595 0.4059 0.8900 0.040 Uiso 1 1 calc R . .
C16 C 0.6461(3) 0.7305(2) 0.74496(19) 0.0254(4) Uani 1 1 d . . .
C17 C 0.6576(3) 0.7546(2) 0.63899(19) 0.0306(5) Uani 1 1 d . . .
H17 H 0.5902 0.6888 0.5653 0.037 Uiso 1 1 calc R . .
C18 C 0.7700(3) 0.8771(2) 0.6446(2) 0.0318(5) Uani 1 1 d . . .
H18 H 0.7783 0.8909 0.5731 0.038 Uiso 1 1 calc R . .
C19 C 0.8557(3) 0.9544(2) 0.8497(2) 0.0343(5) Uani 1 1 d . . .
H19 H 0.9223 1.0229 0.9221 0.041 Uiso 1 1 calc R . .
C20 C 0.7492(3) 0.8343(2) 0.8524(2) 0.0329(5) Uani 1 1 d . . .
H20 H 0.7462 0.8227 0.9253 0.039 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02521(10) 0.01699(10) 0.02493(10) 0.00881(7) 0.00647(6) 0.00307(7)
O1 0.0413(9) 0.0389(9) 0.0323(9) 0.0093(7) 0.0071(7) 0.0162(8)
O2 0.0442(9) 0.0332(9) 0.0315(8) 0.0118(7) 0.0061(7) 0.0176(7)
O3 0.0365(9) 0.0479(10) 0.0294(8) 0.0099(7) 0.0079(7) 0.0210(8)
O4 0.0510(10) 0.0637(12) 0.0278(9) 0.0172(8) 0.0084(8) 0.0285(9)
O5 0.0413(9) 0.0369(9) 0.0255(8) 0.0085(7) 0.0033(7) 0.0132(8)
O6 0.0508(12) 0.106(2) 0.0494(12) 0.0309(13) 0.0078(10) 0.0308(13)
N1 0.0274(9) 0.0195(9) 0.0296(9) 0.0091(7) 0.0066(7) 0.0035(7)
N2 0.0251(9) 0.0233(9) 0.0332(10) 0.0139(8) 0.0037(8) 0.0022(7)
C1 0.0252(10) 0.0251(11) 0.0358(12) 0.0140(9) 0.0084(9) 0.0059(9)
C2 0.0356(12) 0.0402(14) 0.0553(15) 0.0269(12) 0.0170(11) 0.0196(11)
C3 0.0348(12) 0.0323(12) 0.0389(12) 0.0184(10) 0.0133(10) 0.0187(10)
C4 0.0319(11) 0.0296(11) 0.0306(11) 0.0075(9) 0.0070(9) 0.0144(9)
C5 0.0351(11) 0.0324(12) 0.0294(11) 0.0129(9) 0.0126(9) 0.0194(10)
C6 0.0368(12) 0.0330(13) 0.0396(13) 0.0160(10) 0.0100(10) 0.0112(10)
C7 0.0426(14) 0.0398(14) 0.0369(13) 0.0136(11) -0.0018(11) 0.0083(11)
C8 0.0491(15) 0.0496(16) 0.0345(13) 0.0235(12) 0.0062(11) 0.0201(13)
C9 0.0403(13) 0.0400(13) 0.0329(12) 0.0180(10) 0.0120(10) 0.0223(11)
C10 0.0307(11) 0.0225(11) 0.0260(11) 0.0087(8) 0.0060(9) 0.0055(9)
C11 0.0305(11) 0.0273(12) 0.0308(12) 0.0116(9) -0.0014(9) -0.0010(9)
C12 0.0341(12) 0.0264(11) 0.0277(11) 0.0135(9) 0.0001(9) 0.0022(9)
C13 0.0236(10) 0.0200(10) 0.0296(11) 0.0092(8) 0.0071(8) 0.0063(8)
C14 0.0272(11) 0.0263(11) 0.0368(12) 0.0147(10) -0.0019(9) 0.0010(9)
C15 0.0344(12) 0.0297(12) 0.0352(12) 0.0190(10) 0.0022(10) 0.0059(10)
C16 0.0223(10) 0.0214(10) 0.0318(11) 0.0127(9) 0.0050(8) 0.0053(8)
C17 0.0343(11) 0.0222(11) 0.0271(11) 0.0074(9) 0.0061(9) 0.0025(9)
C18 0.0357(12) 0.0269(11) 0.0317(12) 0.0156(9) 0.0103(10) 0.0055(9)
C19 0.0333(12) 0.0240(11) 0.0314(12) 0.0110(9) -0.0051(9) -0.0026(9)
C20 0.0328(11) 0.0283(12) 0.0286(11) 0.0149(9) -0.0007(9) -0.0003(9)

_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 2.3014(19) . ?
Cd1 N2 2.3335(19) 1_445 ?
Cd1 O5 2.3669(17) . ?
Cd1 O3 2.3683(18) 2_557 ?
Cd1 O1 2.4316(18) . ?
Cd1 O2 2.4424(17) . ?
Cd1 O4 2.452(2) 2_557 ?
Cd1 C10 2.755(2) 2_557 ?
O1 C1 1.245(3) . ?
O2 C1 1.273(3) . ?
O3 C10 1.252(3) . ?
O3 Cd1 2.3683(18) 2_557 ?
O4 C10 1.257(3) . ?
O4 Cd1 2.4515(19) 2_557 ?
O5 H21 0.852(10) . ?
O5 H22 0.843(10) . ?
O6 H23 0.849(10) . ?
O6 H24 0.850(10) . ?
N1 C11 1.337(3) . ?
N1 C15 1.340(3) . ?
N2 C18 1.337(3) . ?
N2 C19 1.342(3) . ?
N2 Cd1 2.3335(19) 1_665 ?
C1 C2 1.522(3) . ?
C2 C3 1.519(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.385(4) . ?
C3 C4 1.390(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(3) . ?
C5 C9 1.513(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 Cd1 2.755(2) 2_557 ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(3) . ?
C13 C16 1.478(3) . ?
C14 C15 1.377(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.396(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C20 H20 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 N2 171.71(6) . 1_445 ?
N1 Cd1 O5 90.28(6) . . ?
N2 Cd1 O5 88.58(6) 1_445 . ?
N1 Cd1 O3 97.64(7) . 2_557 ?
N2 Cd1 O3 89.35(7) 1_445 2_557 ?
O5 Cd1 O3 130.18(6) . 2_557 ?
N1 Cd1 O1 92.89(7) . . ?
N2 Cd1 O1 83.23(7) 1_445 . ?
O5 Cd1 O1 143.76(6) . . ?
O3 Cd1 O1 85.10(6) 2_557 . ?
N1 Cd1 O2 89.77(7) . . ?
N2 Cd1 O2 82.02(7) 1_445 . ?
O5 Cd1 O2 90.26(6) . . ?
O3 Cd1 O2 138.54(5) 2_557 . ?
O1 Cd1 O2 53.70(6) . . ?
N1 Cd1 O4 97.12(7) . 2_557 ?
N2 Cd1 O4 90.59(7) 1_445 2_557 ?
O5 Cd1 O4 76.35(6) . 2_557 ?
O3 Cd1 O4 53.91(5) 2_557 2_557 ?
O1 Cd1 O4 138.69(6) . 2_557 ?
O2 Cd1 O4 164.90(6) . 2_557 ?
N1 Cd1 C10 100.71(7) . 2_557 ?
N2 Cd1 C10 87.54(7) 1_445 2_557 ?
O5 Cd1 C10 103.23(7) . 2_557 ?
O3 Cd1 C10 26.96(6) 2_557 2_557 ?
O1 Cd1 C10 111.56(7) . 2_557 ?
O2 Cd1 C10 162.75(6) . 2_557 ?
O4 Cd1 C10 27.15(6) 2_557 2_557 ?
C1 O1 Cd1 92.01(13) . . ?
C1 O2 Cd1 90.81(13) . . ?
C10 O3 Cd1 94.00(13) . 2_557 ?
C10 O4 Cd1 90.00(13) . 2_557 ?
Cd1 O5 H21 131.4(18) . . ?
Cd1 O5 H22 110.0(18) . . ?
H21 O5 H22 110.0(16) . . ?
H23 O6 H24 109.7(17) . . ?
C11 N1 C15 116.91(19) . . ?
C11 N1 Cd1 121.62(14) . . ?
C15 N1 Cd1 121.31(14) . . ?
C18 N2 C19 117.45(18) . . ?
C18 N2 Cd1 122.64(14) . 1_665 ?
C19 N2 Cd1 119.84(14) . 1_665 ?
O1 C1 O2 121.9(2) . . ?
O1 C1 C2 119.5(2) . . ?
O2 C1 C2 118.5(2) . . ?
C3 C2 C1 111.24(19) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 118.4(2) . . ?
C8 C3 C2 120.6(2) . . ?
C4 C3 C2 121.0(2) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C9 120.8(2) . . ?
C4 C5 C9 120.2(2) . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C5 C9 C10 114.68(18) . . ?
C5 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C5 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O3 C10 O4 121.2(2) . . ?
O3 C10 C9 120.68(19) . . ?
O4 C10 C9 118.14(19) . . ?
O3 C10 Cd1 59.04(11) . 2_557 ?
O4 C10 Cd1 62.85(12) . 2_557 ?
C9 C10 Cd1 171.45(15) . 2_557 ?
N1 C11 C12 123.2(2) . . ?
N1 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 117.02(19) . . ?
C12 C13 C16 120.87(19) . . ?
C14 C13 C16 122.08(19) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C14 123.6(2) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C20 C16 C17 117.26(19) . . ?
C20 C16 C13 121.54(19) . . ?
C17 C16 C13 121.15(19) . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N2 C18 C17 123.3(2) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N2 C19 C20 123.1(2) . . ?
N2 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C16 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C16 C20 H20 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.068

# Attachment 'CCDC-717141.cif'

data_cc
_database_code_depnum_ccdc_archive 'CCDC 717141'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C59 H82 Cd2 N6 O20'

_chemical_formula_weight         1420.11

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   C2/c

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   21.635(2)

_cell_length_b                   13.2075(13)

_cell_length_c                   23.307(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 98.2060(10)

_cell_angle_gamma                90.00

_cell_volume                     6591.7(11)

_cell_formula_units_Z            4

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    8734

_cell_measurement_theta_min      2.40

_cell_measurement_theta_max      27.00

_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.49

_exptl_crystal_size_mid          0.29

_exptl_crystal_size_min          0.20

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.431

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2936

_exptl_absorpt_coefficient_mu    0.720

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.778

_exptl_absorpt_correction_T_max  0.866

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      293(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            21785

_diffrn_reflns_av_R_equivalents  0.0239

_diffrn_reflns_av_sigmaI/netI    0.0233

_diffrn_reflns_limit_h_min       -25

_diffrn_reflns_limit_h_max       26

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -27

_diffrn_reflns_limit_l_max       28

_diffrn_reflns_theta_min         2.40

_diffrn_reflns_theta_max         25.50

_reflns_number_total             6117

_reflns_number_gt                5123

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.0659P)^2^+11.3062P] where P=(Fo^2^+2Fc^2^)/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         6117

_refine_ls_number_parameters     402

_refine_ls_number_restraints     36

_refine_ls_R_factor_all          0.0473

_refine_ls_R_factor_gt           0.0385

_refine_ls_wR_factor_ref         0.1170

_refine_ls_wR_factor_gt          0.1097

_refine_ls_goodness_of_fit_ref   1.049

_refine_ls_restrained_S_all      1.111

_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 0.208635(11) 0.559092(19) 0.856088(11) 0.04208(12) Uani 1 1 d . . .
O1 O 0.25120(19) 0.6231(3) 0.68376(16) 0.0907(11) Uani 1 1 d U . .
H1W H 0.2815 0.6502 0.7042 0.136 Uiso 1 1 d R . .
H2W H 0.2194 0.6241 0.6995 0.136 Uiso 1 1 d R . .
O2 O 0.2979(2) 0.4544(3) 0.6304(2) 0.1054(14) Uani 1 1 d U . .
H3W H 0.2877 0.5013 0.6507 0.158 Uiso 1 1 d R . .
H4W H 0.2837 0.3994 0.6396 0.158 Uiso 1 1 d R . .
O3 O 0.3470(3) 0.7428(3) 0.7512(2) 0.141(2) Uani 1 1 d U . .
H5W H 0.3586 0.8016 0.7470 0.211 Uiso 1 1 d R . .
H6W H 0.3761 0.7041 0.7422 0.211 Uiso 1 1 d R . .
O4 O 0.4175(5) 0.5399(9) 0.6330(6) 0.147(4) Uani 0.50 1 d PU . .
H7W H 0.4061 0.5851 0.6538 0.220 Uiso 0.50 1 d PR . .
H8W H 0.3895 0.5231 0.6067 0.220 Uiso 0.50 1 d PR . .
O6 O 0.1314(4) 0.0416(5) 0.4877(4) 0.237(4) Uani 1 1 d U . .
H11W H 0.0993 0.0162 0.4976 0.355 Uiso 1 1 d R . .
H12W H 0.1432 0.0121 0.4602 0.355 Uiso 1 1 d R . .
O7 O 0.0280(5) 0.9709(9) 0.4508(5) 0.279(5) Uani 1 1 d U . .
H13W H 0.0367 1.0118 0.4259 0.418 Uiso 1 1 d R . .
H14W H -0.0089 0.9800 0.4568 0.418 Uiso 1 1 d R . .
O8 O 0.15984(14) 0.5962(2) 0.76438(13) 0.0586(7) Uani 1 1 d . . .
O9 O 0.12798(15) 0.4442(2) 0.78534(13) 0.0598(7) Uani 1 1 d . . .
O10 O 0.24875(16) 0.2395(3) 0.64039(15) 0.0764(10) Uani 1 1 d . . .
O11 O 0.22038(16) 0.1366(2) 0.56933(13) 0.0680(8) Uani 1 1 d . . .
N1 N 0.20079(14) 0.4247(2) 0.92135(14) 0.0458(7) Uani 1 1 d . . .
N2 N -0.11733(13) 0.3786(2) 1.10883(13) 0.0452(7) Uani 1 1 d . . .
N3 N 0.29340(14) 0.4836(2) 0.82057(14) 0.0466(7) Uani 1 1 d . . .
C1 C 0.12508(18) 0.5205(3) 0.75333(16) 0.0448(8) Uani 1 1 d . . .
C2 C 0.0767(2) 0.5240(3) 0.69952(18) 0.0556(10) Uani 1 1 d . . .
H2A H 0.0359 0.5346 0.7112 0.067 Uiso 1 1 calc R . .
H2B H 0.0855 0.5818 0.6763 0.067 Uiso 1 1 calc R . .
C3 C 0.07420(18) 0.4302(3) 0.66247(17) 0.0475(9) Uani 1 1 d . . .
C4 C 0.02537(19) 0.3623(3) 0.65984(19) 0.0594(10) Uani 1 1 d . . .
H4 H -0.0070 0.3739 0.6814 0.071 Uiso 1 1 calc R . .
C5 C 0.0244(2) 0.2769(4) 0.6252(2) 0.0677(12) Uani 1 1 d . . .
H5 H -0.0087 0.2315 0.6235 0.081 Uiso 1 1 calc R . .
C6 C 0.0726(2) 0.2586(3) 0.5928(2) 0.0611(11) Uani 1 1 d . . .
H6 H 0.0715 0.2012 0.5696 0.073 Uiso 1 1 calc R . .
C7 C 0.12172(17) 0.3250(3) 0.59517(16) 0.0470(8) Uani 1 1 d . . .
C8 C 0.12194(17) 0.4106(3) 0.63001(16) 0.0459(8) Uani 1 1 d . . .
H8 H 0.1550 0.4560 0.6316 0.055 Uiso 1 1 calc R . .
C9 C 0.1755(2) 0.3025(3) 0.56181(18) 0.0571(10) Uani 1 1 d . . .
H9A H 0.1993 0.3639 0.5584 0.068 Uiso 1 1 calc R . .
H9B H 0.1591 0.2798 0.5230 0.068 Uiso 1 1 calc R . .
C10 C 0.21815(19) 0.2210(3) 0.59249(18) 0.0509(9) Uani 1 1 d . . .
C11 C 0.17481(17) 0.3348(3) 0.90687(17) 0.0492(9) Uani 1 1 d . . .
H11 H 0.1659 0.3182 0.8678 0.059 Uiso 1 1 calc R . .
C12 C 0.16058(17) 0.2654(3) 0.94750(18) 0.0507(9) Uani 1 1 d . . .
H12 H 0.1425 0.2037 0.9356 0.061 Uiso 1 1 calc R . .
C13 C 0.17332(16) 0.2883(3) 1.00599(17) 0.0465(9) Uani 1 1 d . . .
C14 C 0.20174(18) 0.3796(3) 1.02085(17) 0.0532(10) Uani 1 1 d . . .
H14 H 0.2124 0.3971 1.0596 0.064 Uiso 1 1 calc R . .
C15 C 0.2144(2) 0.4451(3) 0.97777(18) 0.0533(10) Uani 1 1 d . . .
H15 H 0.2335 0.5066 0.9887 0.064 Uiso 1 1 calc R . .
C16 C 0.15503(19) 0.2184(3) 1.0519(2) 0.0589(11) Uani 1 1 d . . .
H16A H 0.1901 0.2102 1.0825 0.071 Uiso 1 1 calc R . .
H16B H 0.1446 0.1523 1.0350 0.071 Uiso 1 1 calc R . .
C17 C 0.09887(18) 0.2607(3) 1.07757(17) 0.0554(10) Uani 1 1 d . . .
H17A H 0.0906 0.2176 1.1093 0.066 Uiso 1 1 calc R . .
H17B H 0.1091 0.3276 1.0932 0.066 Uiso 1 1 calc R . .
C18 C 0.04094(18) 0.2673(4) 1.03373(19) 0.0630(12) Uani 1 1 d . . .
H18A H 0.0312 0.2008 1.0172 0.076 Uiso 1 1 calc R . .
H18B H 0.0486 0.3123 1.0026 0.076 Uiso 1 1 calc R . .
C19 C -0.01466(17) 0.3062(3) 1.06052(16) 0.0500(9) Uani 1 1 d . . .
C20 C -0.0567(2) 0.2416(3) 1.0808(2) 0.0611(11) Uani 1 1 d . . .
H20 H -0.0514 0.1719 1.0786 0.073 Uiso 1 1 calc R . .
C21 C -0.10649(18) 0.2804(3) 1.10423(19) 0.0551(10) Uani 1 1 d . . .
H21 H -0.1341 0.2351 1.1176 0.066 Uiso 1 1 calc R . .
C22 C -0.07623(18) 0.4409(3) 1.0908(2) 0.0584(11) Uani 1 1 d . . .
H22 H -0.0821 0.5102 1.0946 0.070 Uiso 1 1 calc R . .
C23 C -0.02509(18) 0.4081(3) 1.0666(2) 0.0578(10) Uani 1 1 d . . .
H23 H 0.0023 0.4550 1.0543 0.069 Uiso 1 1 calc R . .
C24 C 0.28564(18) 0.4009(3) 0.7874(2) 0.0596(11) Uani 1 1 d . . .
H24 H 0.2451 0.3781 0.7759 0.072 Uiso 1 1 calc R . .
C25 C 0.33343(18) 0.3477(3) 0.76937(19) 0.0559(10) Uani 1 1 d . . .
H25 H 0.3249 0.2901 0.7467 0.067 Uiso 1 1 calc R . .
C26 C 0.39386(16) 0.3791(3) 0.78452(16) 0.0447(8) Uani 1 1 d . . .
C27 C 0.4024(2) 0.4656(4) 0.8175(2) 0.0667(13) Uani 1 1 d . . .
H27 H 0.4425 0.4911 0.8281 0.080 Uiso 1 1 calc R . .
C28 C 0.35207(19) 0.5147(4) 0.8349(2) 0.0622(11) Uani 1 1 d . . .
H28 H 0.3595 0.5724 0.8577 0.075 Uiso 1 1 calc R . .
C29 C 0.44747(18) 0.3185(3) 0.7672(2) 0.0576(10) Uani 1 1 d . . .
H29A H 0.4640 0.2752 0.7994 0.069 Uiso 1 1 calc R . .
H29B H 0.4314 0.2748 0.7350 0.069 Uiso 1 1 calc R . .
C30 C 0.5000 0.3796(5) 0.7500 0.0671(18) Uani 1 2 d S . .
H30A H 0.5164 0.4230 0.7822 0.081 Uiso 0.50 1 calc PR . .
H30B H 0.4836 0.4230 0.7178 0.081 Uiso 0.50 1 calc PR . .
O5 O 0.4439(6) 0.6414(9) 0.7167(7) 0.189(7) Uani 0.50 1 d P . .
H9W H 0.4578 0.6423 0.6845 0.284 Uiso 0.50 1 d PR . .
H10W H 0.4894 0.6342 0.7427 0.284 Uiso 0.50 1 d PR . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

Cd1 0.03810(17) 0.04495(17) 0.04517(18) 0.00075(11) 0.01274(11) 0.00427(10)
O1 0.106(3) 0.087(3) 0.084(2) -0.008(2) 0.031(2) -0.009(2)
O2 0.123(4) 0.091(3) 0.105(3) -0.006(2) 0.026(3) 0.001(2)
O3 0.195(5) 0.075(3) 0.127(4) 0.004(2) -0.066(4) -0.011(3)
O4 0.116(6) 0.150(7) 0.189(8) 0.076(6) 0.070(6) 0.029(5)
O6 0.283(8) 0.149(5) 0.226(7) -0.042(5) -0.137(6) 0.067(5)
O7 0.295(9) 0.240(8) 0.304(9) 0.031(7) 0.053(8) -0.036(7)
O8 0.0622(18) 0.0557(16) 0.0577(17) 0.0003(14) 0.0076(14) -0.0068(14)
O9 0.0696(19) 0.0571(17) 0.0502(16) 0.0080(13) -0.0004(14) -0.0028(13)
O10 0.073(2) 0.077(2) 0.071(2) -0.0088(17) -0.0171(17) 0.0212(17)
O11 0.091(2) 0.0489(16) 0.0652(19) -0.0006(14) 0.0151(16) 0.0140(15)
N1 0.0461(17) 0.0457(17) 0.0482(18) 0.0023(13) 0.0161(14) 0.0081(13)
N2 0.0351(15) 0.0499(18) 0.0521(18) -0.0049(14) 0.0110(13) 0.0024(13)
N3 0.0415(17) 0.0497(17) 0.0512(18) -0.0027(15) 0.0150(14) 0.0039(14)
C1 0.047(2) 0.048(2) 0.0402(19) -0.0016(17) 0.0092(15) 0.0088(17)
C2 0.060(2) 0.055(2) 0.050(2) -0.0011(18) 0.0006(18) 0.0156(19)
C3 0.043(2) 0.054(2) 0.043(2) 0.0018(16) -0.0031(16) 0.0104(16)
C4 0.045(2) 0.074(3) 0.059(3) 0.003(2) 0.0074(18) 0.004(2)
C5 0.049(2) 0.070(3) 0.080(3) 0.002(2) -0.005(2) -0.014(2)
C6 0.064(3) 0.054(2) 0.061(3) -0.0054(19) -0.009(2) 0.001(2)
C7 0.049(2) 0.048(2) 0.0413(19) 0.0029(16) -0.0019(16) 0.0095(17)
C8 0.0420(19) 0.0452(19) 0.048(2) 0.0037(16) -0.0022(16) 0.0022(15)
C9 0.075(3) 0.053(2) 0.045(2) 0.0056(18) 0.0121(19) 0.013(2)
C10 0.052(2) 0.050(2) 0.054(2) 0.0039(18) 0.0205(19) 0.0076(17)
C11 0.050(2) 0.051(2) 0.047(2) -0.0005(17) 0.0103(16) 0.0073(17)
C12 0.044(2) 0.047(2) 0.062(3) 0.0007(18) 0.0109(18) 0.0061(16)
C13 0.0344(18) 0.054(2) 0.054(2) 0.0110(17) 0.0161(16) 0.0180(16)
C14 0.055(2) 0.063(3) 0.044(2) 0.0009(18) 0.0140(17) 0.0086(19)
C15 0.056(2) 0.053(2) 0.053(2) -0.0047(18) 0.0164(19) 0.0024(18)
C16 0.047(2) 0.067(3) 0.066(3) 0.025(2) 0.0210(19) 0.0202(19)
C17 0.044(2) 0.077(3) 0.047(2) 0.017(2) 0.0163(17) 0.0127(19)
C18 0.042(2) 0.092(3) 0.056(2) -0.013(2) 0.0136(18) 0.012(2)
C19 0.0356(18) 0.071(3) 0.043(2) -0.0049(18) 0.0059(15) 0.0074(17)
C20 0.052(2) 0.048(2) 0.087(3) -0.007(2) 0.020(2) 0.0045(18)
C21 0.044(2) 0.052(2) 0.073(3) 0.001(2) 0.0205(19) 0.0006(17)
C22 0.040(2) 0.049(2) 0.088(3) -0.005(2) 0.016(2) 0.0043(17)
C23 0.036(2) 0.065(3) 0.074(3) 0.008(2) 0.0137(18) -0.0006(18)
C24 0.037(2) 0.062(2) 0.080(3) -0.017(2) 0.0096(19) -0.0054(18)
C25 0.049(2) 0.051(2) 0.069(3) -0.0154(19) 0.0143(19) -0.0026(18)
C26 0.0414(19) 0.046(2) 0.051(2) 0.0043(16) 0.0206(16) 0.0005(15)
C27 0.040(2) 0.071(3) 0.092(3) -0.029(3) 0.020(2) -0.009(2)
C28 0.046(2) 0.064(3) 0.079(3) -0.026(2) 0.019(2) -0.006(2)
C29 0.047(2) 0.051(2) 0.080(3) -0.004(2) 0.029(2) 0.0004(17)
C30 0.060(4) 0.050(3) 0.102(5) 0.000 0.047(4) 0.000
O5 0.161(10) 0.127(9) 0.314(19) 0.083(11) 0.147(12) 0.039(8)

_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

Cd1 O8 2.298(3) . ?
Cd1 N3 2.340(3) . ?
Cd1 N1 2.359(3) . ?
Cd1 O11 2.380(3) 4_556 ?
Cd1 N2 2.389(3) 5_567 ?
Cd1 O10 2.552(3) 4_556 ?
O1 H1W 0.8336 . ?
O1 H2W 0.8259 . ?
O2 H3W 0.8289 . ?
O2 H4W 0.8284 . ?
O3 H5W 0.8253 . ?
O3 H6W 0.8604 . ?
O4 H7W 0.8289 . ?
O4 H8W 0.8289 . ?
O6 H11W 0.8315 . ?
O6 H12W 0.8224 . ?
O7 H13W 0.8349 . ?
O7 H14W 0.8389 . ?
O8 C1 1.256(5) . ?
O9 C1 1.250(5) . ?
O10 C10 1.238(5) . ?
O10 Cd1 2.553(3) 4_546 ?
O11 C10 1.242(5) . ?
O11 Cd1 2.381(3) 4_546 ?
N1 C15 1.333(5) . ?
N1 C11 1.336(5) . ?
N2 C22 1.324(5) . ?
N2 C21 1.326(5) . ?
N2 Cd1 2.389(3) 5_567 ?
N3 C28 1.330(5) . ?
N3 C24 1.334(5) . ?
C1 C2 1.515(5) . ?
C2 C3 1.507(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.380(6) . ?
C3 C8 1.389(6) . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 C9 1.517(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(6) . ?
C13 C16 1.508(5) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.534(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.502(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.522(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C23 1.375(6) . ?
C19 C20 1.379(6) . ?
C20 C21 1.374(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.365(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(6) . ?
C26 C29 1.511(5) . ?
C27 C28 1.378(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.495(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C29 1.495(5) 2_656 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O5 H9W 0.8474 . ?
O5 H10W 1.0842 . ?

loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

O8 Cd1 N3 92.35(11) . . ?
O8 Cd1 N1 133.98(11) . . ?
N3 Cd1 N1 92.27(11) . . ?
O8 Cd1 O11 138.63(10) . 4_556 ?
N3 Cd1 O11 89.14(11) . 4_556 ?
N1 Cd1 O11 87.20(11) . 4_556 ?
O8 Cd1 N2 87.27(11) . 5_567 ?
N3 Cd1 N2 174.71(11) . 5_567 ?
N1 Cd1 N2 84.23(10) . 5_567 ?
O11 Cd1 N2 94.63(11) 4_556 5_567 ?
O8 Cd1 O10 86.94(10) . 4_556 ?
N3 Cd1 O10 96.40(12) . 4_556 ?
N1 Cd1 O10 137.78(11) . 4_556 ?
O11 Cd1 O10 51.86(10) 4_556 4_556 ?
N2 Cd1 O10 88.85(12) 5_567 4_556 ?
H1W O1 H2W 112.1 . . ?
H3W O2 H4W 111.6 . . ?
H5W O3 H6W 106.6 . . ?
H7W O4 H8W 112.3 . . ?
H11W O6 H12W 112.8 . . ?
H13W O7 H14W 109.8 . . ?
C1 O8 Cd1 101.7(2) . . ?
C10 O10 Cd1 89.3(2) . 4_546 ?
C10 O11 Cd1 97.4(3) . 4_546 ?
C15 N1 C11 117.0(3) . . ?
C15 N1 Cd1 117.2(3) . . ?
C11 N1 Cd1 124.9(3) . . ?
C22 N2 C21 116.6(3) . . ?
C22 N2 Cd1 121.4(2) . 5_567 ?
C21 N2 Cd1 121.9(3) . 5_567 ?
C28 N3 C24 115.7(3) . . ?
C28 N3 Cd1 123.2(3) . . ?
C24 N3 Cd1 120.9(2) . . ?
O9 C1 O8 122.8(4) . . ?
O9 C1 C2 119.3(4) . . ?
O8 C1 C2 117.9(4) . . ?
C3 C2 C1 114.4(3) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C8 118.6(4) . . ?
C4 C3 C2 121.6(4) . . ?
C8 C3 C2 119.8(4) . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 C9 120.0(4) . . ?
C8 C7 C9 121.3(4) . . ?
C3 C8 C7 121.9(4) . . ?
C3 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C7 C9 C10 110.8(3) . . ?
C7 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O10 C10 O11 121.4(4) . . ?
O10 C10 C9 119.5(4) . . ?
O11 C10 C9 119.2(4) . . ?
N1 C11 C12 122.8(4) . . ?
N1 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 C16 120.8(4) . . ?
C12 C13 C16 122.0(4) . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N1 C15 C14 123.4(4) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C13 C16 C17 110.9(3) . . ?
C13 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 112.7(4) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 111.8(3) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C23 C19 C20 116.4(4) . . ?
C23 C19 C18 121.6(4) . . ?
C20 C19 C18 122.1(4) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C21 C20 123.7(4) . . ?
N2 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
N2 C22 C23 123.3(4) . . ?
N2 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C19 C23 C22 120.1(4) . . ?
C19 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N3 C24 C25 124.2(4) . . ?
N3 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 116.3(3) . . ?
C25 C26 C29 120.8(4) . . ?
C27 C26 C29 122.8(4) . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
N3 C28 C27 123.2(4) . . ?
N3 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C30 C29 C26 115.3(4) . . ?
C30 C29 H29A 108.5 . . ?
C26 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C26 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C29 114.6(5) . 2_656 ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 2_656 . ?
C29 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 2_656 . ?
H30A C30 H30B 107.6 . . ?
H9W O5 H10W 95.1 . . ?

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

N3 Cd1 O8 C1 93.3(2) . . . . ?
N1 Cd1 O8 C1 -2.1(3) . . . . ?
O11 Cd1 O8 C1 -175.3(2) 4_556 . . . ?
N2 Cd1 O8 C1 -81.4(2) 5_567 . . . ?
O10 Cd1 O8 C1 -170.4(3) 4_556 . . . ?
O8 Cd1 N1 C15 -151.9(3) . . . . ?
N3 Cd1 N1 C15 112.7(3) . . . . ?
O11 Cd1 N1 C15 23.6(3) 4_556 . . . ?
N2 Cd1 N1 C15 -71.3(3) 5_567 . . . ?
O10 Cd1 N1 C15 10.6(4) 4_556 . . . ?
O8 Cd1 N1 C11 17.3(4) . . . . ?
N3 Cd1 N1 C11 -78.2(3) . . . . ?
O11 Cd1 N1 C11 -167.2(3) 4_556 . . . ?
N2 Cd1 N1 C11 97.8(3) 5_567 . . . ?
O10 Cd1 N1 C11 179.7(3) 4_556 . . . ?
O8 Cd1 N3 C28 121.7(4) . . . . ?
N1 Cd1 N3 C28 -104.1(4) . . . . ?
O11 Cd1 N3 C28 -16.9(4) 4_556 . . . ?
N2 Cd1 N3 C28 -152.5(11) 5_567 . . . ?
O10 Cd1 N3 C28 34.6(4) 4_556 . . . ?
O8 Cd1 N3 C24 -63.1(3) . . . . ?
N1 Cd1 N3 C24 71.1(3) . . . . ?
O11 Cd1 N3 C24 158.3(3) 4_556 . . . ?
N2 Cd1 N3 C24 22.7(13) 5_567 . . . ?
O10 Cd1 N3 C24 -150.3(3) 4_556 . . . ?
Cd1 O8 C1 O9 -8.1(4) . . . . ?
Cd1 O8 C1 C2 170.3(3) . . . . ?
O9 C1 C2 C3 -48.3(5) . . . . ?
O8 C1 C2 C3 133.2(4) . . . . ?
C1 C2 C3 C4 107.6(4) . . . . ?
C1 C2 C3 C8 -72.4(5) . . . . ?
C8 C3 C4 C5 -0.3(6) . . . . ?
C2 C3 C4 C5 179.8(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C5 C6 C7 C9 177.5(4) . . . . ?
C4 C3 C8 C7 0.1(5) . . . . ?
C2 C3 C8 C7 180.0(3) . . . . ?
C6 C7 C8 C3 0.3(5) . . . . ?
C9 C7 C8 C3 -177.6(3) . . . . ?
C6 C7 C9 C10 -76.0(5) . . . . ?
C8 C7 C9 C10 101.8(4) . . . . ?
Cd1 O10 C10 O11 -0.3(4) 4_546 . . . ?
Cd1 O10 C10 C9 178.2(3) 4_546 . . . ?
Cd1 O11 C10 O10 0.3(5) 4_546 . . . ?
Cd1 O11 C10 C9 -178.1(3) 4_546 . . . ?
C7 C9 C10 O10 -66.5(5) . . . . ?
C7 C9 C10 O11 112.0(4) . . . . ?
C15 N1 C11 C12 1.7(5) . . . . ?
Cd1 N1 C11 C12 -167.5(3) . . . . ?
N1 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C11 C12 C13 C16 176.0(3) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C16 C13 C14 C15 -175.9(3) . . . . ?
C11 N1 C15 C14 -1.6(6) . . . . ?
Cd1 N1 C15 C14 168.4(3) . . . . ?
C13 C14 C15 N1 -0.3(6) . . . . ?
C14 C13 C16 C17 71.9(5) . . . . ?
C12 C13 C16 C17 -105.9(4) . . . . ?
C13 C16 C17 C18 64.0(5) . . . . ?
C16 C17 C18 C19 178.2(4) . . . . ?
C17 C18 C19 C23 84.6(5) . . . . ?
C17 C18 C19 C20 -94.4(5) . . . . ?
C23 C19 C20 C21 1.4(7) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C22 N2 C21 C20 -1.7(7) . . . . ?
Cd1 N2 C21 C20 175.6(4) 5_567 . . . ?
C19 C20 C21 N2 0.1(7) . . . . ?
C21 N2 C22 C23 1.9(7) . . . . ?
Cd1 N2 C22 C23 -175.5(3) 5_567 . . . ?
C20 C19 C23 C22 -1.3(6) . . . . ?
C18 C19 C23 C22 179.6(4) . . . . ?
N2 C22 C23 C19 -0.4(7) . . . . ?
C28 N3 C24 C25 1.5(7) . . . . ?
Cd1 N3 C24 C25 -174.0(4) . . . . ?
N3 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C24 C25 C26 C29 177.2(4) . . . . ?
C25 C26 C27 C28 1.7(7) . . . . ?
C29 C26 C27 C28 -176.2(4) . . . . ?
C24 N3 C28 C27 -0.5(7) . . . . ?
Cd1 N3 C28 C27 174.9(4) . . . . ?
C26 C27 C28 N3 -1.1(8) . . . . ?
C25 C26 C29 C30 141.8(4) . . . . ?
C27 C26 C29 C30 -40.4(6) . . . . ?
C26 C29 C30 C29 -179.8(4) . . . 2_656 ?

loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

O1 H1W O3 0.83 2.06 2.887(6) 168.9 .
O1 H2W O8 0.83 2.15 2.937(5) 158.5 .
O2 H3W O1 0.83 1.99 2.809(6) 167.6 .
O2 H4W O10 0.83 2.24 3.051(6) 164.7 .
O3 H5W O9 0.83 2.07 2.868(5) 164.1 4_556
O3 H6W O5 0.86 1.85 2.705(12) 169.6 .
O4 H7W O5 0.83 1.74 2.37(2) 131.1 .
O4 H8W O6 0.83 2.34 3.058(16) 144.6 7_556
O6 H11W O7 0.83 1.86 2.463(13) 128.7 1_545
O6 H12W O4 0.82 2.47 3.058(16) 129.2 7_556
O7 H13W O4 0.83 1.93 2.426(15) 117.1 7_566
O7 H14W O7 0.84 2.34 2.85(2) 119.4 5_576
O5 H9W O4 0.85 1.93 2.37(2) 110.8 .
O5 H10W O5 1.08 1.61 2.69(3) 171.4 2_656

_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         0.970

_refine_diff_density_min         -1.036

_refine_diff_density_rms         0.075