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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Sun, Wei-Yin'
_publ_contact_author_email       sunwy@nju.edu.cn

_publ_section_title              
;
Spontaneous Resolution of Two Homochiral Ferroelectric
Cadmium(II) Frameworks and an Achiral Framework from
an One-pot Reaction Involving Achiral Rigid Ligands
;
loop_
_publ_author_name
Z.Su
M.-S.Chen
J.Fan
M.Chen
S.-S.Chen
L.Luo
W.-Y.Sun

# Attachment '- sunwy.cif'

data_1L
_database_code_depnum_ccdc_archive 'CCDC 757802'
#TrackingRef '- sunwy.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H16 Cd N6 O4, 2(H2 O)'
_chemical_formula_sum            'C23 H20 Cd N6 O6'
_chemical_formula_weight         588.82

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           Tetragonal
_symmetry_space_group_name_H-M   'P 43'
_symmetry_space_group_name_Hall  'P 4cw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   9.0752(5)
_cell_length_b                   9.0752(5)
_cell_length_c                   27.014(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2224.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4251
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.25

_exptl_crystal_description       claviform
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_process_details   sadabs,bruker(2000)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            11301
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.24
_reflns_number_total             4010
_reflns_number_gt                3810
_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^)+(0.0530P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         4010
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4737(6) 0.8842(6) 0.6966(2) 0.0288(12) Uani 1 1 d . . .
C2 C 0.5129(6) 0.7883(5) 0.7336(2) 0.0262(12) Uani 1 1 d . . .
H6A H 0.5850 0.8138 0.7565 0.031 Uiso 1 1 calc R . .
C3 C 0.4436(5) 0.6539(5) 0.7362(2) 0.0246(11) Uani 1 1 d . . .
C4 C 0.3362(6) 0.6141(6) 0.70213(19) 0.0275(12) Uani 1 1 d . . .
H4A H 0.2928 0.5213 0.7034 0.033 Uiso 1 1 calc R . .
C5 C 0.2945(6) 0.7158(6) 0.66591(19) 0.0258(11) Uani 1 1 d . . .
C6 C 0.3651(6) 0.8506(6) 0.6626(2) 0.0316(13) Uani 1 1 d . . .
H2A H 0.3399 0.9174 0.6379 0.038 Uiso 1 1 calc R . .
C7 C 0.6223(6) 1.0799(6) 0.6553(2) 0.0334(13) Uani 1 1 d . . .
H9A H 0.6355 1.0322 0.6252 0.040 Uiso 1 1 calc R . .
C8 C 0.6316(7) 1.2381(6) 0.7132(2) 0.0401(15) Uani 1 1 d . . .
H8A H 0.6539 1.3230 0.7309 0.048 Uiso 1 1 calc R . .
C9 C 0.5510(7) 1.1262(6) 0.7305(2) 0.0386(15) Uani 1 1 d . . .
H7A H 0.5074 1.1193 0.7616 0.046 Uiso 1 1 calc R . .
C10 C 0.4007(6) 0.4384(6) 0.7917(2) 0.0293(13) Uani 1 1 d . . .
H15A H 0.3076 0.4144 0.7798 0.035 Uiso 1 1 calc R . .
C11 C 0.6007(6) 0.4341(6) 0.8328(2) 0.0321(13) Uani 1 1 d . . .
H14A H 0.6734 0.4057 0.8550 0.039 Uiso 1 1 calc R . .
C12 C 0.6105(6) 0.5499(6) 0.8004(2) 0.0316(13) Uani 1 1 d . . .
H13A H 0.6892 0.6148 0.7970 0.038 Uiso 1 1 calc R . .
C13 C 0.1230(5) 0.5480(6) 0.6238(2) 0.0316(11) Uani 1 1 d . . .
H12A H 0.1652 0.4604 0.6347 0.038 Uiso 1 1 calc R . .
C14 C -0.0212(7) 0.7045(7) 0.5891(2) 0.0450(16) Uani 1 1 d . . .
H11A H -0.0995 0.7454 0.5716 0.054 Uiso 1 1 calc R . .
C15 C 0.0879(7) 0.7805(6) 0.6112(2) 0.0397(15) Uani 1 1 d . . .
H10A H 0.0997 0.8823 0.6109 0.048 Uiso 1 1 calc R . .
C16 C 1.1014(7) 1.0980(6) 0.5381(2) 0.0394(15) Uani 1 1 d . . .
C17 C 1.0621(7) 1.0100(7) 0.4995(2) 0.0431(16) Uani 1 1 d . . .
H17A H 0.9638 1.0032 0.4901 0.052 Uiso 1 1 calc R . .
C18 C 1.1698(7) 0.9298(7) 0.4740(2) 0.0451(16) Uani 1 1 d . . .
H18A H 1.1419 0.8661 0.4487 0.054 Uiso 1 1 calc R . .
C19 C 1.3158(7) 0.9441(6) 0.4859(3) 0.0393(15) Uani 1 1 d . . .
C20 C 1.3548(7) 1.0337(7) 0.5260(2) 0.0434(16) Uani 1 1 d . . .
H20A H 1.4533 1.0425 0.5351 0.052 Uiso 1 1 calc R . .
C21 C 1.2488(7) 1.1087(6) 0.5521(2) 0.0391(14) Uani 1 1 d . . .
H21A H 1.2754 1.1666 0.5791 0.047 Uiso 1 1 calc R . .
C22 C 0.9867(7) 1.1849(6) 0.5662(2) 0.0385(15) Uani 1 1 d . . .
C23 C 1.4336(8) 0.8712(7) 0.4542(2) 0.0457(17) Uani 1 1 d . . .
Cd1 Cd 0.81845(4) 1.37670(4) 0.625043(17) 0.02461(11) Uani 1 1 d . . .
N1 N 0.6765(5) 1.2105(5) 0.66603(17) 0.0315(11) Uani 1 1 d . . .
N2 N 0.5455(5) 1.0241(5) 0.69353(16) 0.0273(10) Uani 1 1 d . . .
N3 N 0.4673(5) 0.3671(5) 0.82711(17) 0.0278(10) Uani 1 1 d . . .
N4 N 0.4829(5) 0.5513(4) 0.77431(16) 0.0244(10) Uani 1 1 d . . .
N5 N 0.0027(5) 0.5535(6) 0.59675(19) 0.0376(12) Uani 1 1 d . . .
N6 N 0.1786(5) 0.6807(4) 0.63405(17) 0.0257(11) Uani 1 1 d . . .
O1 O 1.0157(5) 1.2224(5) 0.61014(16) 0.0510(12) Uani 1 1 d . . .
O2 O 0.8675(5) 1.2157(5) 0.54660(19) 0.0523(12) Uani 1 1 d . . .
O3 O 1.3984(6) 0.7712(5) 0.42630(18) 0.0604(14) Uani 1 1 d . . .
O4 O 1.5604(5) 0.9232(5) 0.45580(17) 0.0524(12) Uani 1 1 d . . .
O1W O 0.7074(6) 0.9452(7) 0.5463(2) 0.0809(18) Uani 1 1 d . . .
O2W O 0.7661(7) 0.2340(7) 0.4397(3) 0.098(2) Uani 1 1 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
C1 0.025(3) 0.030(3) 0.031(3) -0.003(2) 0.004(2) -0.003(2)
C2 0.027(3) 0.024(3) 0.029(3) 0.001(2) 0.003(2) -0.002(2)
C3 0.024(3) 0.021(3) 0.028(3) 0.001(2) 0.002(2) 0.001(2)
C4 0.031(3) 0.023(3) 0.028(3) 0.003(2) 0.001(2) -0.010(2)
C5 0.024(3) 0.027(3) 0.027(3) 0.001(2) 0.000(2) -0.010(2)
C6 0.037(3) 0.027(3) 0.030(3) 0.005(2) -0.002(3) 0.003(2)
C7 0.037(3) 0.035(3) 0.028(3) -0.006(3) 0.005(3) -0.003(3)
C8 0.062(4) 0.027(3) 0.031(4) -0.003(3) 0.002(3) -0.015(3)
C9 0.052(4) 0.033(3) 0.031(3) 0.002(3) 0.010(3) -0.010(3)
C10 0.029(3) 0.029(3) 0.031(3) 0.002(2) -0.002(2) 0.000(2)
C11 0.031(3) 0.031(3) 0.034(3) 0.002(3) -0.005(3) 0.005(2)
C12 0.026(3) 0.031(3) 0.039(3) 0.004(3) -0.002(3) -0.007(2)
C13 0.030(3) 0.034(3) 0.031(3) 0.006(3) -0.006(3) -0.001(2)
C14 0.042(4) 0.045(4) 0.048(4) 0.015(3) -0.016(3) -0.009(3)
C15 0.052(4) 0.031(3) 0.036(4) 0.011(3) -0.012(3) -0.010(3)
C16 0.053(4) 0.028(3) 0.038(4) 0.003(3) 0.009(3) 0.004(3)
C17 0.042(4) 0.043(4) 0.043(4) 0.005(3) 0.006(3) 0.004(3)
C18 0.050(4) 0.038(4) 0.047(4) -0.004(3) 0.006(3) 0.007(3)
C19 0.050(4) 0.026(3) 0.042(4) 0.004(3) 0.009(3) 0.007(3)
C20 0.034(3) 0.039(4) 0.057(4) 0.007(3) 0.005(3) 0.007(3)
C21 0.046(4) 0.030(3) 0.041(4) 0.005(3) 0.009(3) 0.000(3)
C22 0.050(4) 0.029(3) 0.037(4) 0.001(3) 0.017(3) 0.006(3)
C23 0.058(5) 0.037(4) 0.042(4) 0.010(3) 0.013(3) 0.020(3)
Cd1 0.0229(2) 0.0248(2) 0.02611(18) -0.0004(2) -0.00091(17) -0.00302(16)
N1 0.040(3) 0.025(3) 0.029(3) 0.001(2) 0.002(2) -0.004(2)
N2 0.035(3) 0.023(2) 0.024(2) 0.004(2) 0.004(2) -0.007(2)
N3 0.027(2) 0.026(2) 0.030(3) 0.005(2) -0.008(2) -0.0001(19)
N4 0.025(2) 0.023(2) 0.026(2) 0.0030(19) 0.0007(19) -0.0070(18)
N5 0.035(3) 0.041(3) 0.037(3) 0.000(2) -0.006(2) -0.007(2)
N6 0.029(2) 0.024(2) 0.024(3) 0.005(2) 0.0010(19) -0.0040(18)
O1 0.049(3) 0.053(3) 0.051(3) -0.013(2) 0.009(2) 0.014(2)
O2 0.045(3) 0.053(3) 0.058(3) -0.004(2) -0.002(2) 0.017(2)
O3 0.086(4) 0.045(3) 0.050(3) -0.013(2) 0.013(3) 0.019(3)
O4 0.042(3) 0.063(3) 0.053(3) 0.001(2) 0.012(2) 0.011(2)
O1W 0.071(4) 0.099(5) 0.072(4) -0.019(4) 0.003(3) -0.002(3)
O2W 0.097(5) 0.072(4) 0.125(6) -0.028(4) -0.044(5) 0.016(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(7) . ?
C1 C6 1.382(8) . ?
C1 N2 1.430(7) . ?
C2 C3 1.374(7) . ?
C2 H6A 0.9300 . ?
C3 C4 1.388(7) . ?
C3 N4 1.435(6) . ?
C4 C5 1.398(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(7) . ?
C5 N6 1.396(6) . ?
C6 H2A 0.9300 . ?
C7 N1 1.315(7) . ?
C7 N2 1.344(7) . ?
C7 H9A 0.9300 . ?
C8 C9 1.336(8) . ?
C8 N1 1.361(7) . ?
C8 H8A 0.9300 . ?
C9 N2 1.363(7) . ?
C9 H7A 0.9300 . ?
C10 N3 1.303(7) . ?
C10 N4 1.352(7) . ?
C10 H15A 0.9300 . ?
C11 N3 1.363(7) . ?
C11 C12 1.370(8) . ?
C11 H14A 0.9300 . ?
C12 N4 1.356(7) . ?
C12 H13A 0.9300 . ?
C13 N5 1.315(7) . ?
C13 N6 1.334(6) . ?
C13 H12A 0.9300 . ?
C14 C15 1.346(8) . ?
C14 N5 1.403(8) . ?
C14 H11A 0.9300 . ?
C15 N6 1.371(7) . ?
C15 H10A 0.9300 . ?
C16 C17 1.360(9) . ?
C16 C21 1.394(9) . ?
C16 C22 1.511(8) . ?
C17 C18 1.400(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.370(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.400(9) . ?
C19 C23 1.522(8) . ?
C20 C21 1.373(8) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 O2 1.237(7) . ?
C22 O1 1.262(7) . ?
C23 O3 1.222(8) . ?
C23 O4 1.244(8) . ?
Cd1 N1 2.272(5) . ?
Cd1 N3 2.278(4) 3_664 ?
Cd1 O1 2.308(4) . ?
Cd1 N5 2.440(5) 1_665 ?
Cd1 O4 2.447(5) 4_585 ?
Cd1 O3 2.504(5) 4_585 ?
Cd1 O2 2.612(5) . ?
N3 Cd1 2.278(4) 4_465 ?
N5 Cd1 2.440(5) 1_445 ?
O3 Cd1 2.504(5) 3_854 ?
O4 Cd1 2.447(5) 3_854 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.0(5) . . ?
C2 C1 N2 119.2(5) . . ?
C6 C1 N2 118.8(5) . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H6A 120.6 . . ?
C3 C2 H6A 120.6 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 N4 119.9(5) . . ?
C4 C3 N4 118.8(4) . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 N6 120.7(5) . . ?
C6 C5 C4 120.3(5) . . ?
N6 C5 C4 119.0(5) . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 H2A 120.6 . . ?
C1 C6 H2A 120.6 . . ?
N1 C7 N2 111.4(5) . . ?
N1 C7 H9A 124.3 . . ?
N2 C7 H9A 124.3 . . ?
C9 C8 N1 110.6(5) . . ?
C9 C8 H8A 124.7 . . ?
N1 C8 H8A 124.7 . . ?
C8 C9 N2 106.3(5) . . ?
C8 C9 H7A 126.9 . . ?
N2 C9 H7A 126.9 . . ?
N3 C10 N4 112.0(5) . . ?
N3 C10 H15A 124.0 . . ?
N4 C10 H15A 124.0 . . ?
N3 C11 C12 109.2(5) . . ?
N3 C11 H14A 125.4 . . ?
C12 C11 H14A 125.4 . . ?
N4 C12 C11 106.4(5) . . ?
N4 C12 H13A 126.8 . . ?
C11 C12 H13A 126.8 . . ?
N5 C13 N6 113.3(5) . . ?
N5 C13 H12A 123.4 . . ?
N6 C13 H12A 123.4 . . ?
C15 C14 N5 108.7(5) . . ?
C15 C14 H11A 125.6 . . ?
N5 C14 H11A 125.6 . . ?
C14 C15 N6 107.7(5) . . ?
C14 C15 H10A 126.2 . . ?
N6 C15 H10A 126.2 . . ?
C17 C16 C21 120.0(6) . . ?
C17 C16 C22 120.7(6) . . ?
C21 C16 C22 119.2(6) . . ?
C16 C17 C18 120.0(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 118.8(6) . . ?
C18 C19 C23 120.4(6) . . ?
C20 C19 C23 120.7(6) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C16 119.9(6) . . ?
C20 C21 H21A 120.1 . . ?
C16 C21 H21A 120.1 . . ?
O2 C22 O1 121.6(6) . . ?
O2 C22 C16 120.4(6) . . ?
O1 C22 C16 118.0(6) . . ?
O3 C23 O4 123.1(6) . . ?
O3 C23 C19 119.1(7) . . ?
O4 C23 C19 117.7(6) . . ?
N1 Cd1 N3 95.60(17) . 3_664 ?
N1 Cd1 O1 97.00(17) . . ?
N3 Cd1 O1 133.89(16) 3_664 . ?
N1 Cd1 N5 167.92(17) . 1_665 ?
N3 Cd1 N5 95.22(17) 3_664 1_665 ?
O1 Cd1 N5 79.23(17) . 1_665 ?
N1 Cd1 O4 86.61(16) . 4_585 ?
N3 Cd1 O4 135.21(16) 3_664 4_585 ?
O1 Cd1 O4 89.76(16) . 4_585 ?
N5 Cd1 O4 81.93(16) 1_665 4_585 ?
N1 Cd1 O3 100.07(17) . 4_585 ?
N3 Cd1 O3 83.89(16) 3_664 4_585 ?
O1 Cd1 O3 136.38(16) . 4_585 ?
N5 Cd1 O3 75.78(17) 1_665 4_585 ?
O4 Cd1 O3 51.92(16) 4_585 4_585 ?
N1 Cd1 O2 96.92(16) . . ?
N3 Cd1 O2 82.34(15) 3_664 . ?
O1 Cd1 O2 52.19(14) . . ?
N5 Cd1 O2 89.83(16) 1_665 . ?
O4 Cd1 O2 141.95(16) 4_585 . ?
O3 Cd1 O2 159.05(16) 4_585 . ?
C7 N1 C8 105.1(5) . . ?
C7 N1 Cd1 134.7(4) . . ?
C8 N1 Cd1 120.3(4) . . ?
C7 N2 C9 106.7(4) . . ?
C7 N2 C1 128.0(5) . . ?
C9 N2 C1 125.3(5) . . ?
C10 N3 C11 105.8(5) . . ?
C10 N3 Cd1 128.1(4) . 4_465 ?
C11 N3 Cd1 125.9(4) . 4_465 ?
C10 N4 C12 106.5(4) . . ?
C10 N4 C3 127.2(5) . . ?
C12 N4 C3 126.3(4) . . ?
C13 N5 C14 104.3(5) . . ?
C13 N5 Cd1 111.7(4) . 1_445 ?
C14 N5 Cd1 125.7(4) . 1_445 ?
C13 N6 C15 106.0(4) . . ?
C13 N6 C5 128.2(5) . . ?
C15 N6 C5 125.4(4) . . ?
C22 O1 Cd1 99.5(4) . . ?
C22 O2 Cd1 85.9(4) . . ?
C23 O3 Cd1 90.0(4) . 3_854 ?
C23 O4 Cd1 92.1(4) . 3_854 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.2(8) . . . . ?
N2 C1 C2 C3 -179.8(5) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 N4 179.7(5) . . . . ?
C2 C3 C4 C5 -2.6(8) . . . . ?
N4 C3 C4 C5 178.0(5) . . . . ?
C3 C4 C5 C6 3.5(8) . . . . ?
C3 C4 C5 N6 -175.0(5) . . . . ?
N6 C5 C6 C1 176.4(5) . . . . ?
C4 C5 C6 C1 -2.1(8) . . . . ?
C2 C1 C6 C5 -0.3(8) . . . . ?
N2 C1 C6 C5 -179.3(5) . . . . ?
N1 C8 C9 N2 0.5(7) . . . . ?
N3 C11 C12 N4 -1.1(7) . . . . ?
N5 C14 C15 N6 -1.8(7) . . . . ?
C21 C16 C17 C18 0.2(10) . . . . ?
C22 C16 C17 C18 -179.7(5) . . . . ?
C16 C17 C18 C19 -3.1(10) . . . . ?
C17 C18 C19 C20 3.7(9) . . . . ?
C17 C18 C19 C23 -172.6(6) . . . . ?
C18 C19 C20 C21 -1.6(9) . . . . ?
C23 C19 C20 C21 174.7(6) . . . . ?
C19 C20 C21 C16 -1.2(9) . . . . ?
C17 C16 C21 C20 1.9(9) . . . . ?
C22 C16 C21 C20 -178.1(5) . . . . ?
C17 C16 C22 O2 -23.0(9) . . . . ?
C21 C16 C22 O2 157.1(6) . . . . ?
C17 C16 C22 O1 155.9(6) . . . . ?
C21 C16 C22 O1 -24.0(8) . . . . ?
C18 C19 C23 O3 -18.6(9) . . . . ?
C20 C19 C23 O3 165.2(6) . . . . ?
C18 C19 C23 O4 157.1(6) . . . . ?
C20 C19 C23 O4 -19.2(9) . . . . ?
N2 C7 N1 C8 0.0(7) . . . . ?
N2 C7 N1 Cd1 178.8(4) . . . . ?
C9 C8 N1 C7 -0.3(7) . . . . ?
C9 C8 N1 Cd1 -179.3(4) . . . . ?
N3 Cd1 N1 C7 78.2(5) 3_664 . . . ?
O1 Cd1 N1 C7 -57.3(5) . . . . ?
N5 Cd1 N1 C7 -128.3(8) 1_665 . . . ?
O4 Cd1 N1 C7 -146.7(5) 4_585 . . . ?
O3 Cd1 N1 C7 163.0(5) 4_585 . . . ?
O2 Cd1 N1 C7 -4.7(5) . . . . ?
N3 Cd1 N1 C8 -103.1(5) 3_664 . . . ?
O1 Cd1 N1 C8 121.3(5) . . . . ?
N5 Cd1 N1 C8 50.4(10) 1_665 . . . ?
O4 Cd1 N1 C8 32.0(5) 4_585 . . . ?
O3 Cd1 N1 C8 -18.4(5) 4_585 . . . ?
O2 Cd1 N1 C8 173.9(4) . . . . ?
N1 C7 N2 C9 0.3(7) . . . . ?
N1 C7 N2 C1 -178.2(5) . . . . ?
C8 C9 N2 C7 -0.5(7) . . . . ?
C8 C9 N2 C1 178.1(5) . . . . ?
C2 C1 N2 C7 121.9(6) . . . . ?
C6 C1 N2 C7 -59.1(8) . . . . ?
C2 C1 N2 C9 -56.4(8) . . . . ?
C6 C1 N2 C9 122.6(6) . . . . ?
N4 C10 N3 C11 -1.2(6) . . . . ?
N4 C10 N3 Cd1 174.1(3) . . . 4_465 ?
C12 C11 N3 C10 1.4(6) . . . . ?
C12 C11 N3 Cd1 -174.0(4) . . . 4_465 ?
N3 C10 N4 C12 0.5(6) . . . . ?
N3 C10 N4 C3 -178.9(5) . . . . ?
C11 C12 N4 C10 0.4(6) . . . . ?
C11 C12 N4 C3 179.8(5) . . . . ?
C2 C3 N4 C10 158.3(5) . . . . ?
C4 C3 N4 C10 -22.3(8) . . . . ?
C2 C3 N4 C12 -21.0(8) . . . . ?
C4 C3 N4 C12 158.4(5) . . . . ?
N6 C13 N5 C14 -0.2(7) . . . . ?
N6 C13 N5 Cd1 -138.7(4) . . . 1_445 ?
C15 C14 N5 C13 1.2(7) . . . . ?
C15 C14 N5 Cd1 132.0(5) . . . 1_445 ?
N5 C13 N6 C15 -0.9(7) . . . . ?
N5 C13 N6 C5 172.4(5) . . . . ?
C14 C15 N6 C13 1.6(7) . . . . ?
C14 C15 N6 C5 -171.9(5) . . . . ?
C6 C5 N6 C13 162.2(6) . . . . ?
C4 C5 N6 C13 -19.3(8) . . . . ?
C6 C5 N6 C15 -25.7(8) . . . . ?
C4 C5 N6 C15 152.8(5) . . . . ?
O2 C22 O1 Cd1 -9.7(7) . . . . ?
C16 C22 O1 Cd1 171.4(4) . . . . ?
N1 Cd1 O1 C22 98.3(4) . . . . ?
N3 Cd1 O1 C22 -6.5(5) 3_664 . . . ?
N5 Cd1 O1 C22 -93.3(4) 1_665 . . . ?
O4 Cd1 O1 C22 -175.2(4) 4_585 . . . ?
O3 Cd1 O1 C22 -149.1(4) 4_585 . . . ?
O2 Cd1 O1 C22 4.9(3) . . . . ?
O1 C22 O2 Cd1 8.5(6) . . . . ?
C16 C22 O2 Cd1 -172.7(5) . . . . ?
N1 Cd1 O2 C22 -98.5(4) . . . . ?
N3 Cd1 O2 C22 166.8(4) 3_664 . . . ?
O1 Cd1 O2 C22 -5.0(3) . . . . ?
N5 Cd1 O2 C22 71.5(4) 1_665 . . . ?
O4 Cd1 O2 C22 -5.1(5) 4_585 . . . ?
O3 Cd1 O2 C22 117.5(5) 4_585 . . . ?
O4 C23 O3 Cd1 -17.4(6) . . . 3_854 ?
C19 C23 O3 Cd1 158.0(5) . . . 3_854 ?
O3 C23 O4 Cd1 17.9(7) . . . 3_854 ?
C19 C23 O4 Cd1 -157.6(5) . . . 3_854 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.078

#====END

data_1R
_database_code_depnum_ccdc_archive 'CCDC 757803'
#TrackingRef '- sunwy.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H16 Cd N6 O3, 2(H2 O)'
_chemical_formula_sum            'C23 H20 Cd N6 O6'
_chemical_formula_weight         588.82

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           Tetragonal
_symmetry_space_group_name_H-M   'P 41'
_symmetry_space_group_name_Hall  'P 4w'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   9.0723(10)
_cell_length_b                   9.0723(10)
_cell_length_c                   27.010(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2223.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6628
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.07

_exptl_crystal_description       claviform
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_process_details   sadabs,bruker(2000)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            11195
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3990
_reflns_number_gt                3884
_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^)+(0.0338P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         3990
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 1.87702(3) -0.68143(3) -0.077392(12) 0.02247(8) Uani 1 1 d . . .
C1 C 1.3840(5) -1.0262(4) -0.00629(16) 0.0273(9) Uani 1 1 d . . .
C2 C 1.3501(5) -1.1347(5) -0.04016(16) 0.0294(10) Uani 1 1 d . . .
H2A H 1.4166 -1.1602 -0.0649 0.035 Uiso 1 1 calc R . .
C3 C 1.2152(4) -1.2050(4) -0.03658(15) 0.0260(9) Uani 1 1 d . . .
C4 C 1.1141(4) -1.1640(4) -0.00049(15) 0.0257(9) Uani 1 1 d . . .
H4A H 1.0216 -1.2081 0.0009 0.031 Uiso 1 1 calc R . .
C5 C 1.1534(4) -1.0562(4) 0.03341(15) 0.0257(9) Uani 1 1 d . . .
C6 C 1.2875(4) -0.9867(4) 0.03106(15) 0.0260(9) Uani 1 1 d . . .
H6A H 1.3129 -0.9148 0.0540 0.031 Uiso 1 1 calc R . .
C7 C 1.5798(5) -0.8779(5) -0.04753(17) 0.0312(10) Uani 1 1 d . . .
H7A H 1.5324 -0.8649 -0.0777 0.037 Uiso 1 1 calc R . .
C8 C 1.7388(5) -0.8695(5) 0.01088(17) 0.0370(11) Uani 1 1 d . . .
H8A H 1.8244 -0.8483 0.0284 0.044 Uiso 1 1 calc R . .
C9 C 1.6257(5) -0.9490(5) 0.02826(16) 0.0342(10) Uani 1 1 d . . .
H9A H 1.6179 -0.9917 0.0594 0.041 Uiso 1 1 calc R . .
C10 C 0.9376(5) -1.0988(5) 0.08907(16) 0.0302(10) Uani 1 1 d . . .
H10A H 0.9132 -1.1918 0.0772 0.036 Uiso 1 1 calc R . .
C11 C 0.9351(5) -0.8993(5) 0.13014(15) 0.0297(10) Uani 1 1 d . . .
H11A H 0.9076 -0.8271 0.1528 0.036 Uiso 1 1 calc R . .
C12 C 1.0494(5) -0.8881(5) 0.09799(16) 0.0309(10) Uani 1 1 d . . .
H12A H 1.1134 -0.8087 0.0946 0.037 Uiso 1 1 calc R . .
C13 C 1.0477(4) -1.3768(4) -0.07902(19) 0.0307(8) Uani 1 1 d . . .
H13A H 0.9600 -1.3344 -0.0684 0.037 Uiso 1 1 calc R . .
C14 C 1.2038(5) -1.5201(5) -0.11369(18) 0.0401(12) Uani 1 1 d . . .
H14A H 1.2441 -1.5979 -0.1315 0.048 Uiso 1 1 calc R . .
C15 C 1.2812(5) -1.4129(5) -0.09167(16) 0.0374(11) Uani 1 1 d . . .
H15A H 1.3832 -1.4021 -0.0918 0.045 Uiso 1 1 calc R . .
C16 C 1.5983(5) -0.3980(5) -0.16405(17) 0.0342(11) Uani 1 1 d . . .
C17 C 1.5078(5) -0.4371(5) -0.20347(18) 0.0395(12) Uani 1 1 d . . .
H17A H 1.5006 -0.5353 -0.2130 0.047 Uiso 1 1 calc R . .
C18 C 1.4289(5) -0.3312(5) -0.22843(17) 0.0379(11) Uani 1 1 d . . .
H18A H 1.3649 -0.3591 -0.2536 0.045 Uiso 1 1 calc R . .
C19 C 1.4436(5) -0.1842(5) -0.21653(18) 0.0340(10) Uani 1 1 d . . .
C20 C 1.5338(5) -0.1455(5) -0.17696(19) 0.0397(12) Uani 1 1 d . . .
H20A H 1.5439 -0.0468 -0.1683 0.048 Uiso 1 1 calc R . .
C21 C 1.6084(5) -0.2516(5) -0.15037(17) 0.0356(11) Uani 1 1 d . . .
H21A H 1.6655 -0.2246 -0.1232 0.043 Uiso 1 1 calc R . .
C22 C 1.6839(5) -0.5141(5) -0.13591(18) 0.0367(11) Uani 1 1 d . . .
C23 C 1.3709(5) -0.0672(6) -0.24849(17) 0.0396(12) Uani 1 1 d . . .
N1 N 1.7101(4) -0.8240(4) -0.03672(13) 0.0282(8) Uani 1 1 d . . .
N2 N 1.5237(4) -0.9546(4) -0.00915(12) 0.0251(8) Uani 1 1 d . . .
N3 N 0.8664(4) -1.0319(4) 0.12436(13) 0.0286(8) Uani 1 1 d . . .
N4 N 1.0518(3) -1.0168(4) 0.07157(13) 0.0239(8) Uani 1 1 d . . .
N5 N 1.0546(4) -1.4973(4) -0.10586(14) 0.0338(9) Uani 1 1 d . . .
N6 N 1.1809(4) -1.3219(3) -0.06874(13) 0.0263(9) Uani 1 1 d . . .
O2 O 1.7149(4) -0.6331(4) -0.15608(14) 0.0476(9) Uani 1 1 d . . .
O2W O 1.4458(5) -0.7918(5) -0.15634(18) 0.0785(13) Uani 1 1 d . . .
O1 O 1.7216(4) -0.4844(4) -0.09203(12) 0.0453(8) Uani 1 1 d . . .
O1W O 1.7340(6) -0.2653(5) -0.0130(2) 0.0935(17) Uani 1 1 d . . .
O4 O 1.4226(4) 0.0606(4) -0.24703(12) 0.0469(9) Uani 1 1 d . . .
O3 O 1.2703(4) -0.1027(4) -0.27638(14) 0.0547(10) Uani 1 1 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 0.02378(15) 0.02177(15) 0.02184(13) -0.00066(12) -0.00047(14) -0.00268(12)
C1 0.026(2) 0.029(2) 0.027(2) 0.0032(18) 0.0009(17) -0.0028(18)
C2 0.025(2) 0.035(2) 0.028(2) -0.0001(19) 0.0051(17) -0.0024(18)
C3 0.029(2) 0.026(2) 0.023(2) -0.0002(17) 0.0006(17) -0.0079(17)
C4 0.022(2) 0.027(2) 0.028(2) 0.0012(17) 0.0026(17) -0.0080(17)
C5 0.026(2) 0.026(2) 0.025(2) 0.0032(17) 0.0031(17) 0.0004(17)
C6 0.024(2) 0.027(2) 0.027(2) 0.0023(17) 0.0005(17) -0.0039(17)
C7 0.028(2) 0.037(2) 0.028(2) 0.0053(19) -0.0045(18) -0.0029(19)
C8 0.027(2) 0.051(3) 0.033(3) 0.001(2) -0.0058(19) -0.010(2)
C9 0.032(2) 0.046(3) 0.024(2) 0.007(2) -0.0011(18) -0.011(2)
C10 0.026(2) 0.029(2) 0.036(3) -0.0010(19) 0.0043(19) -0.0047(18)
C11 0.034(2) 0.029(2) 0.025(2) -0.0079(18) 0.0014(18) 0.0032(19)
C12 0.035(2) 0.026(2) 0.032(2) -0.0069(19) 0.0069(19) -0.0083(19)
C13 0.031(2) 0.029(2) 0.033(2) -0.001(2) 0.004(2) 0.0029(17)
C14 0.039(3) 0.040(3) 0.041(3) -0.013(2) 0.014(2) -0.004(2)
C15 0.033(2) 0.043(3) 0.036(3) -0.010(2) 0.0121(19) -0.007(2)
C16 0.026(2) 0.044(3) 0.032(2) 0.008(2) 0.0068(19) 0.007(2)
C17 0.039(3) 0.041(3) 0.038(3) -0.001(2) 0.000(2) 0.005(2)
C18 0.032(2) 0.047(3) 0.035(3) 0.005(2) -0.005(2) 0.004(2)
C19 0.026(2) 0.044(3) 0.032(2) 0.008(2) 0.0064(19) 0.0116(19)
C20 0.035(3) 0.035(3) 0.049(3) 0.004(2) 0.005(2) 0.009(2)
C21 0.028(2) 0.049(3) 0.030(2) 0.011(2) -0.0005(19) 0.003(2)
C22 0.027(2) 0.045(3) 0.039(3) 0.015(2) 0.000(2) 0.007(2)
C23 0.037(3) 0.051(3) 0.031(3) 0.016(2) 0.011(2) 0.020(2)
N1 0.0237(19) 0.036(2) 0.025(2) 0.0048(16) -0.0005(15) -0.0039(15)
N2 0.0240(18) 0.0279(19) 0.0234(18) 0.0016(15) 0.0036(15) -0.0077(15)
N3 0.0259(18) 0.034(2) 0.0259(19) -0.0079(16) 0.0042(15) 0.0013(16)
N4 0.0206(17) 0.0265(18) 0.0248(19) 0.0013(14) 0.0006(14) -0.0035(14)
N5 0.041(2) 0.030(2) 0.031(2) -0.0075(16) 0.0000(17) -0.0051(17)
N6 0.0270(16) 0.0277(17) 0.024(2) -0.0010(14) 0.0063(15) -0.0041(14)
O2 0.047(2) 0.043(2) 0.053(2) 0.0022(18) -0.0046(17) 0.0166(17)
O2W 0.097(4) 0.067(3) 0.072(3) 0.006(2) -0.016(3) -0.002(3)
O1 0.0441(19) 0.049(2) 0.042(2) 0.0082(15) -0.0098(15) 0.0100(16)
O1W 0.099(4) 0.070(3) 0.112(4) -0.023(3) 0.043(3) -0.015(3)
O4 0.062(2) 0.041(2) 0.038(2) 0.0102(15) 0.0034(17) 0.0139(18)
O3 0.041(2) 0.076(3) 0.047(2) 0.0134(19) -0.0111(18) 0.0166(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
Cd1 N1 2.275(3) . ?
Cd1 N3 2.280(4) 4_854 ?
Cd1 O1 2.311(3) . ?
Cd1 O4 2.434(3) 3_735 ?
Cd1 N5 2.444(4) 1_665 ?
Cd1 O3 2.507(4) 3_735 ?
Cd1 O2 2.621(4) . ?
C1 C2 1.379(6) . ?
C1 C6 1.383(6) . ?
C1 N2 1.427(5) . ?
C2 C3 1.383(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(6) . ?
C3 N6 1.406(5) . ?
C4 C5 1.386(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.372(5) . ?
C5 N4 1.428(5) . ?
C6 H6A 0.9300 . ?
C7 N1 1.311(5) . ?
C7 N2 1.348(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.339(6) . ?
C8 N1 1.376(6) . ?
C8 H8A 0.9300 . ?
C9 N2 1.371(5) . ?
C9 H9A 0.9300 . ?
C10 N3 1.301(5) . ?
C10 N4 1.360(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.356(6) . ?
C11 N3 1.363(6) . ?
C11 H11A 0.9300 . ?
C12 N4 1.369(5) . ?
C12 H12A 0.9300 . ?
C13 N5 1.313(5) . ?
C13 N6 1.336(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.339(6) . ?
C14 N5 1.386(6) . ?
C14 H14A 0.9300 . ?
C15 N6 1.377(5) . ?
C15 H15A 0.9300 . ?
C16 C21 1.382(7) . ?
C16 C17 1.390(7) . ?
C16 C22 1.513(6) . ?
C17 C18 1.375(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.379(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.391(7) . ?
C19 C23 1.519(6) . ?
C20 C21 1.378(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 O2 1.242(6) . ?
C22 O1 1.263(6) . ?
C23 O3 1.227(6) . ?
C23 O4 1.252(6) . ?
N3 Cd1 2.280(4) 3_525 ?
N5 Cd1 2.444(4) 1_445 ?
O4 Cd1 2.434(3) 4_774 ?
O3 Cd1 2.507(4) 4_774 ?

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 N3 95.66(13) . 4_854 ?
N1 Cd1 O1 96.68(12) . . ?
N3 Cd1 O1 133.86(12) 4_854 . ?
N1 Cd1 O4 86.83(12) . 3_735 ?
N3 Cd1 O4 135.32(13) 4_854 3_735 ?
O1 Cd1 O4 89.67(12) . 3_735 ?
N1 Cd1 N5 168.31(12) . 1_665 ?
N3 Cd1 N5 94.84(13) 4_854 1_665 ?
O1 Cd1 N5 79.62(12) . 1_665 ?
O4 Cd1 N5 82.09(12) 3_735 1_665 ?
N1 Cd1 O3 100.32(12) . 3_735 ?
N3 Cd1 O3 83.64(12) 4_854 3_735 ?
O1 Cd1 O3 136.69(12) . 3_735 ?
O4 Cd1 O3 52.25(12) 3_735 3_735 ?
N5 Cd1 O3 75.75(13) 1_665 3_735 ?
N1 Cd1 O2 96.48(12) . . ?
N3 Cd1 O2 82.13(12) 4_854 . ?
O1 Cd1 O2 52.39(11) . . ?
O4 Cd1 O2 142.06(12) 3_735 . ?
N5 Cd1 O2 90.03(12) 1_665 . ?
O3 Cd1 O2 158.93(12) 3_735 . ?
C2 C1 C6 121.9(4) . . ?
C2 C1 N2 119.2(4) . . ?
C6 C1 N2 119.0(4) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 N6 120.0(4) . . ?
C4 C3 N6 119.3(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 N4 119.4(4) . . ?
C4 C5 N4 119.2(3) . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 H6A 120.8 . . ?
C1 C6 H6A 120.8 . . ?
N1 C7 N2 111.2(4) . . ?
N1 C7 H7A 124.4 . . ?
N2 C7 H7A 124.4 . . ?
C9 C8 N1 110.1(4) . . ?
C9 C8 H8A 124.9 . . ?
N1 C8 H8A 124.9 . . ?
C8 C9 N2 106.2(4) . . ?
C8 C9 H9A 126.9 . . ?
N2 C9 H9A 126.9 . . ?
N3 C10 N4 112.2(4) . . ?
N3 C10 H10A 123.9 . . ?
N4 C10 H10A 123.9 . . ?
C12 C11 N3 110.0(4) . . ?
C12 C11 H11A 125.0 . . ?
N3 C11 H11A 125.0 . . ?
C11 C12 N4 106.4(4) . . ?
C11 C12 H12A 126.8 . . ?
N4 C12 H12A 126.8 . . ?
N5 C13 N6 112.5(4) . . ?
N5 C13 H13A 123.8 . . ?
N6 C13 H13A 123.8 . . ?
C15 C14 N5 109.7(4) . . ?
C15 C14 H14A 125.2 . . ?
N5 C14 H14A 125.2 . . ?
C14 C15 N6 106.8(4) . . ?
C14 C15 H15A 126.6 . . ?
N6 C15 H15A 126.6 . . ?
C21 C16 C17 119.3(4) . . ?
C21 C16 C22 120.0(4) . . ?
C17 C16 C22 120.7(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C20 118.7(4) . . ?
C18 C19 C23 120.1(4) . . ?
C20 C19 C23 121.0(4) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C16 119.9(5) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
O2 C22 O1 122.4(4) . . ?
O2 C22 C16 120.1(4) . . ?
O1 C22 C16 117.5(4) . . ?
O3 C23 O4 122.8(4) . . ?
O3 C23 C19 119.2(5) . . ?
O4 C23 C19 117.8(5) . . ?
C7 N1 C8 105.5(4) . . ?
C7 N1 Cd1 134.8(3) . . ?
C8 N1 Cd1 119.7(3) . . ?
C7 N2 C9 107.0(3) . . ?
C7 N2 C1 127.7(4) . . ?
C9 N2 C1 125.2(3) . . ?
C10 N3 C11 105.6(4) . . ?
C10 N3 Cd1 127.9(3) . 3_525 ?
C11 N3 Cd1 126.2(3) . 3_525 ?
C10 N4 C12 105.8(3) . . ?
C10 N4 C5 127.3(4) . . ?
C12 N4 C5 126.9(3) . . ?
C13 N5 C14 104.7(4) . . ?
C13 N5 Cd1 111.3(3) . 1_445 ?
C14 N5 Cd1 126.2(3) . 1_445 ?
C13 N6 C15 106.3(3) . . ?
C13 N6 C3 127.6(4) . . ?
C15 N6 C3 125.8(3) . . ?
C22 O2 Cd1 85.2(3) . . ?
C22 O1 Cd1 99.2(3) . . ?
C23 O4 Cd1 92.4(3) . 4_774 ?
C23 O3 Cd1 89.6(3) . 4_774 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(6) . . . . ?
N2 C1 C2 C3 179.0(4) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C1 C2 C3 N6 -176.3(4) . . . . ?
C2 C3 C4 C5 -3.1(6) . . . . ?
N6 C3 C4 C5 175.1(4) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C3 C4 C5 N4 -178.1(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
N4 C5 C6 C1 -179.8(4) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
N2 C1 C6 C5 179.9(4) . . . . ?
N1 C8 C9 N2 0.4(5) . . . . ?
N3 C11 C12 N4 0.0(5) . . . . ?
N5 C14 C15 N6 1.0(6) . . . . ?
C21 C16 C17 C18 -0.2(7) . . . . ?
C22 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C19 3.3(7) . . . . ?
C17 C18 C19 C20 -3.4(7) . . . . ?
C17 C18 C19 C23 172.3(4) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C23 C19 C20 C21 -175.1(4) . . . . ?
C19 C20 C21 C16 2.4(7) . . . . ?
C17 C16 C21 C20 -2.6(7) . . . . ?
C22 C16 C21 C20 178.1(4) . . . . ?
C21 C16 C22 O2 -156.6(4) . . . . ?
C17 C16 C22 O2 24.1(7) . . . . ?
C21 C16 C22 O1 23.2(6) . . . . ?
C17 C16 C22 O1 -156.1(4) . . . . ?
C18 C19 C23 O3 18.8(7) . . . . ?
C20 C19 C23 O3 -165.6(4) . . . . ?
C18 C19 C23 O4 -157.3(4) . . . . ?
C20 C19 C23 O4 18.3(6) . . . . ?
N2 C7 N1 C8 0.4(5) . . . . ?
N2 C7 N1 Cd1 -178.5(3) . . . . ?
C9 C8 N1 C7 -0.5(5) . . . . ?
C9 C8 N1 Cd1 178.6(3) . . . . ?
N3 Cd1 N1 C7 -78.2(4) 4_854 . . . ?
O1 Cd1 N1 C7 57.3(4) . . . . ?
O4 Cd1 N1 C7 146.6(4) 3_735 . . . ?
N5 Cd1 N1 C7 128.0(6) 1_665 . . . ?
O3 Cd1 N1 C7 -162.7(4) 3_735 . . . ?
O2 Cd1 N1 C7 4.5(4) . . . . ?
N3 Cd1 N1 C8 103.1(3) 4_854 . . . ?
O1 Cd1 N1 C8 -121.5(3) . . . . ?
O4 Cd1 N1 C8 -32.2(3) 3_735 . . . ?
N5 Cd1 N1 C8 -50.7(8) 1_665 . . . ?
O3 Cd1 N1 C8 18.5(4) 3_735 . . . ?
O2 Cd1 N1 C8 -174.2(3) . . . . ?
N1 C7 N2 C9 -0.2(5) . . . . ?
N1 C7 N2 C1 178.4(4) . . . . ?
C8 C9 N2 C7 -0.1(5) . . . . ?
C8 C9 N2 C1 -178.7(4) . . . . ?
C2 C1 N2 C7 59.0(6) . . . . ?
C6 C1 N2 C7 -122.3(5) . . . . ?
C2 C1 N2 C9 -122.7(5) . . . . ?
C6 C1 N2 C9 56.0(6) . . . . ?
N4 C10 N3 C11 0.7(5) . . . . ?
N4 C10 N3 Cd1 -173.4(3) . . . 3_525 ?
C12 C11 N3 C10 -0.5(5) . . . . ?
C12 C11 N3 Cd1 173.8(3) . . . 3_525 ?
N3 C10 N4 C12 -0.7(5) . . . . ?
N3 C10 N4 C5 179.4(4) . . . . ?
C11 C12 N4 C10 0.4(5) . . . . ?
C11 C12 N4 C5 -179.8(4) . . . . ?
C6 C5 N4 C10 -158.6(4) . . . . ?
C4 C5 N4 C10 21.4(6) . . . . ?
C6 C5 N4 C12 21.5(6) . . . . ?
C4 C5 N4 C12 -158.4(4) . . . . ?
N6 C13 N5 C14 -0.6(5) . . . . ?
N6 C13 N5 Cd1 138.7(3) . . . 1_445 ?
C15 C14 N5 C13 -0.3(6) . . . . ?
C15 C14 N5 Cd1 -131.5(4) . . . 1_445 ?
N5 C13 N6 C15 1.3(5) . . . . ?
N5 C13 N6 C3 -172.2(4) . . . . ?
C14 C15 N6 C13 -1.4(5) . . . . ?
C14 C15 N6 C3 172.3(4) . . . . ?
C2 C3 N6 C13 -161.9(4) . . . . ?
C4 C3 N6 C13 19.9(6) . . . . ?
C2 C3 N6 C15 25.8(6) . . . . ?
C4 C3 N6 C15 -152.4(4) . . . . ?
O1 C22 O2 Cd1 -8.2(5) . . . . ?
C16 C22 O2 Cd1 171.6(4) . . . . ?
N1 Cd1 O2 C22 98.2(3) . . . . ?
N3 Cd1 O2 C22 -167.0(3) 4_854 . . . ?
O1 Cd1 O2 C22 4.8(3) . . . . ?
O4 Cd1 O2 C22 5.0(4) 3_735 . . . ?
N5 Cd1 O2 C22 -72.1(3) 1_665 . . . ?
O3 Cd1 O2 C22 -119.0(4) 3_735 . . . ?
O2 C22 O1 Cd1 9.4(5) . . . . ?
C16 C22 O1 Cd1 -170.4(3) . . . . ?
N1 Cd1 O1 C22 -97.8(3) . . . . ?
N3 Cd1 O1 C22 6.7(4) 4_854 . . . ?
O4 Cd1 O1 C22 175.5(3) 3_735 . . . ?
N5 Cd1 O1 C22 93.4(3) 1_665 . . . ?
O3 Cd1 O1 C22 149.4(3) 3_735 . . . ?
O2 Cd1 O1 C22 -4.7(3) . . . . ?
O3 C23 O4 Cd1 -18.2(5) . . . 4_774 ?
C19 C23 O4 Cd1 157.8(3) . . . 4_774 ?
O4 C23 O3 Cd1 17.6(5) . . . 4_774 ?
C19 C23 O3 Cd1 -158.4(4) . . . 4_774 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.076

#====END

data_2
_database_code_depnum_ccdc_archive 'CCDC 757804'
#TrackingRef '- sunwy.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H22 Cd2 N6 O9, 2(H2O)'
_chemical_formula_sum            'C31 H26 Cd2 N6 O11'
_chemical_formula_weight         883.33

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.0071(9)
_cell_length_b                   11.7465(11)
_cell_length_c                   16.1238(15)
_cell_angle_alpha                83.866(2)
_cell_angle_beta                 74.062(4)
_cell_angle_gamma                69.246(2)
_cell_volume                     1533.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4513
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_T_max  0.8106
_exptl_absorpt_process_details   sadabs,bruker(2000)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            7784
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5459
_reflns_number_gt                4674
_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^)+(0.0536P)^2^+0.2591P] 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         5459
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
C1 C 0.1732(6) 1.0435(4) 0.4078(3) 0.0266(9) Uani 1 1 d . . .
C2 C 0.2264(6) 0.9388(4) 0.4568(3) 0.0270(10) Uani 1 1 d . . .
H2 H 0.2760 0.9393 0.5002 0.032 Uiso 1 1 calc R . .
C3 C 0.2039(5) 0.8357(4) 0.4395(3) 0.0256(9) Uani 1 1 d . . .
C4 C 0.1336(5) 0.8338(4) 0.3735(3) 0.0253(9) Uani 1 1 d . . .
H4 H 0.1221 0.7622 0.3614 0.030 Uiso 1 1 calc R . .
C5 C 0.0812(5) 0.9371(4) 0.3262(3) 0.0251(9) Uani 1 1 d . . .
C6 C 0.0991(5) 1.0456(4) 0.3439(3) 0.0271(10) Uani 1 1 d . . .
H6 H 0.0615 1.1168 0.3130 0.032 Uiso 1 1 calc R . .
C7 C 0.2172(6) 1.2432(4) 0.3681(3) 0.0368(12) Uani 1 1 d . . .
H7 H 0.2131 1.2492 0.3107 0.044 Uiso 1 1 calc R . .
C8 C 0.2444(6) 1.3228(4) 0.4113(3) 0.0351(11) Uani 1 1 d . . .
H8 H 0.2620 1.3942 0.3880 0.042 Uiso 1 1 calc R . .
C9 C 0.2140(6) 1.1793(4) 0.4999(3) 0.0281(10) Uani 1 1 d . . .
H9 H 0.2069 1.1312 0.5496 0.034 Uiso 1 1 calc R . .
C10 C 0.3533(7) 0.7088(5) 0.5457(3) 0.0443(13) Uani 1 1 d . . .
H10 H 0.4074 0.7599 0.5530 0.053 Uiso 1 1 calc R . .
C11 C 0.3592(7) 0.6021(4) 0.5862(3) 0.0403(12) Uani 1 1 d . . .
H11 H 0.4165 0.5674 0.6278 0.048 Uiso 1 1 calc R . .
C12 C 0.2047(6) 0.6320(4) 0.5000(3) 0.0306(10) Uani 1 1 d . . .
H12 H 0.1358 0.6220 0.4699 0.037 Uiso 1 1 calc R . .
C13 C -0.0857(6) 1.0359(4) 0.2201(3) 0.0385(12) Uani 1 1 d . . .
H13 H -0.1209 1.1167 0.2364 0.046 Uiso 1 1 calc R . .
C14 C -0.1184(6) 0.9948(4) 0.1549(3) 0.0359(11) Uani 1 1 d . . .
H14 H -0.1801 1.0427 0.1182 0.043 Uiso 1 1 calc R . .
C15 C 0.0302(6) 0.8407(4) 0.2126(3) 0.0320(10) Uani 1 1 d . . .
H15 H 0.0925 0.7613 0.2237 0.038 Uiso 1 1 calc R . .
C16 C 0.4893(5) 0.1353(4) 0.7756(3) 0.0278(10) Uani 1 1 d . . .
C17 C 0.5485(6) 0.1831(4) 0.8301(3) 0.0342(11) Uani 1 1 d . . .
H17 H 0.5351 0.2656 0.8273 0.041 Uiso 1 1 calc R . .
C18 C 0.6273(6) 0.1078(4) 0.8884(3) 0.0344(11) Uani 1 1 d . . .
H18 H 0.6617 0.1407 0.9265 0.041 Uiso 1 1 calc R . .
C19 C 0.6551(5) -0.0147(4) 0.8906(3) 0.0269(9) Uani 1 1 d . . .
C20 C 0.5927(6) -0.0623(5) 0.8380(3) 0.0378(12) Uani 1 1 d . . .
H20 H 0.6064 -0.1447 0.8407 0.045 Uiso 1 1 calc R . .
C21 C 0.5100(6) 0.0142(4) 0.7818(3) 0.0340(11) Uani 1 1 d . . .
H21 H 0.4672 -0.0177 0.7472 0.041 Uiso 1 1 calc R . .
C22 C 0.4090(6) 0.2170(4) 0.7107(3) 0.0306(10) Uani 1 1 d . . .
C23 C 0.7559(5) -0.0974(4) 0.9474(3) 0.0303(10) Uani 1 1 d . . .
C24 C -0.2473(6) 0.5007(4) 0.7831(3) 0.0277(10) Uani 1 1 d . . .
C25 C -0.2793(6) 0.5667(5) 0.8561(3) 0.0382(12) Uani 1 1 d . . .
H25 H -0.1945 0.5826 0.8695 0.046 Uiso 1 1 calc R . .
C26 C -0.4375(6) 0.6094(4) 0.9095(3) 0.0360(11) Uani 1 1 d . . .
H26 H -0.4586 0.6540 0.9583 0.043 Uiso 1 1 calc R . .
C27 C -0.5624(6) 0.5854(4) 0.8899(3) 0.0320(10) Uani 1 1 d . . .
C28 C -0.5304(6) 0.5176(4) 0.8183(3) 0.0357(11) Uani 1 1 d . . .
H28 H -0.6144 0.4989 0.8064 0.043 Uiso 1 1 calc R . .
C29 C -0.3739(6) 0.4773(4) 0.7640(3) 0.0308(10) Uani 1 1 d . . .
H29 H -0.3540 0.4344 0.7145 0.037 Uiso 1 1 calc R . .
C30 C -0.0790(5) 0.4586(4) 0.7234(3) 0.0275(10) Uani 1 1 d . . .
C31 C -0.7339(6) 0.6344(4) 0.9458(3) 0.0353(11) Uani 1 1 d . . .
Cd1 Cd 0.95712(4) -0.23946(3) 1.04100(2) 0.02939(12) Uani 1 1 d . . .
Cd2 Cd 0.23017(4) 0.37672(3) 0.612845(19) 0.02352(11) Uani 1 1 d . . .
N1 N 0.2423(5) 1.2836(3) 0.4941(2) 0.0281(8) Uani 1 1 d . . .
N2 N 0.1971(5) 1.1520(3) 0.4254(2) 0.0263(8) Uani 1 1 d . . .
N3 N 0.2670(5) 0.5524(3) 0.5564(2) 0.0283(8) Uani 1 1 d . . .
N4 N 0.2529(5) 0.7285(3) 0.4916(2) 0.0254(8) Uani 1 1 d . . .
N5 N -0.0456(5) 0.8702(3) 0.1514(2) 0.0323(9) Uani 1 1 d . . .
N6 N 0.0090(5) 0.9373(3) 0.2584(2) 0.0269(8) Uani 1 1 d . . .
O1 O 0.4216(4) 0.3209(3) 0.6940(2) 0.0387(8) Uani 1 1 d . . .
O2 O 0.3282(4) 0.1791(3) 0.6742(2) 0.0393(8) Uani 1 1 d . . .
O3 O 0.7899(5) -0.0533(3) 1.0020(2) 0.0535(11) Uani 1 1 d . . .
O4 O 0.8090(5) -0.2118(3) 0.9363(2) 0.0514(10) Uani 1 1 d . . .
O5 O 0.0399(4) 0.4762(3) 0.74200(19) 0.0340(7) Uani 1 1 d . . .
O6 O -0.0553(4) 0.4050(3) 0.65478(19) 0.0313(7) Uani 1 1 d . . .
O7 O -0.7720(5) 0.7278(4) 0.9884(3) 0.0612(12) Uani 1 1 d . . .
O8 O -0.8367(4) 0.5841(3) 0.9473(2) 0.0489(9) Uani 1 1 d . . .
O1W O 0.8529(4) -0.3792(3) 1.1127(2) 0.0405(8) Uani 1 1 d . . .
O3W O 0.9702(6) 0.2863(3) 0.2292(2) 0.0653(13) Uani 1 1 d . . .
O2W O 0.4065(7) 0.9579(5) 0.6020(4) 0.104(2) Uani 1 1 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
C1 0.037(3) 0.020(2) 0.027(2) -0.0010(18) -0.0096(19) -0.0119(19)
C2 0.040(3) 0.024(2) 0.023(2) 0.0045(18) -0.0135(19) -0.015(2)
C3 0.030(2) 0.019(2) 0.027(2) 0.0006(18) -0.0074(19) -0.0088(18)
C4 0.031(2) 0.025(2) 0.026(2) 0.0013(18) -0.0111(18) -0.0141(19)
C5 0.028(2) 0.026(2) 0.025(2) -0.0017(18) -0.0063(18) -0.0132(19)
C6 0.031(3) 0.023(2) 0.027(2) 0.0016(18) -0.0112(19) -0.0074(19)
C7 0.059(3) 0.031(3) 0.028(2) 0.005(2) -0.022(2) -0.018(2)
C8 0.059(3) 0.026(2) 0.029(2) 0.007(2) -0.019(2) -0.021(2)
C9 0.041(3) 0.025(2) 0.023(2) 0.0034(18) -0.0089(19) -0.017(2)
C10 0.058(4) 0.040(3) 0.054(3) 0.009(3) -0.037(3) -0.024(3)
C11 0.055(3) 0.033(3) 0.049(3) 0.014(2) -0.035(3) -0.022(2)
C12 0.040(3) 0.023(2) 0.038(3) 0.006(2) -0.019(2) -0.016(2)
C13 0.048(3) 0.027(2) 0.045(3) -0.002(2) -0.027(2) -0.006(2)
C14 0.041(3) 0.031(3) 0.039(3) -0.002(2) -0.020(2) -0.008(2)
C15 0.041(3) 0.026(2) 0.031(2) 0.0023(19) -0.015(2) -0.011(2)
C16 0.025(2) 0.031(2) 0.026(2) 0.0024(19) -0.0089(19) -0.0060(19)
C17 0.040(3) 0.027(2) 0.037(3) -0.001(2) -0.019(2) -0.006(2)
C18 0.041(3) 0.033(3) 0.036(3) 0.000(2) -0.023(2) -0.010(2)
C19 0.029(2) 0.026(2) 0.025(2) 0.0018(18) -0.0103(18) -0.0058(19)
C20 0.045(3) 0.033(3) 0.035(3) 0.002(2) -0.018(2) -0.007(2)
C21 0.038(3) 0.038(3) 0.032(3) 0.004(2) -0.020(2) -0.013(2)
C22 0.025(2) 0.034(3) 0.024(2) -0.002(2) -0.0066(19) 0.002(2)
C23 0.028(2) 0.035(3) 0.024(2) 0.005(2) -0.0096(19) -0.007(2)
C24 0.032(3) 0.021(2) 0.028(2) -0.0010(18) -0.0055(19) -0.0074(19)
C25 0.037(3) 0.044(3) 0.038(3) -0.011(2) -0.013(2) -0.013(2)
C26 0.038(3) 0.036(3) 0.034(3) -0.009(2) -0.006(2) -0.013(2)
C27 0.034(3) 0.025(2) 0.035(3) -0.003(2) -0.008(2) -0.007(2)
C28 0.034(3) 0.038(3) 0.037(3) -0.010(2) -0.009(2) -0.010(2)
C29 0.037(3) 0.029(2) 0.029(2) -0.0034(19) -0.009(2) -0.014(2)
C30 0.030(2) 0.020(2) 0.028(2) 0.0055(18) -0.0094(19) -0.0036(18)
C31 0.033(3) 0.033(3) 0.036(3) -0.004(2) -0.007(2) -0.006(2)
Cd1 0.0310(2) 0.0296(2) 0.02631(19) -0.00050(14) -0.01276(14) -0.00470(15)
Cd2 0.02938(19) 0.01865(17) 0.02410(18) 0.00105(12) -0.01170(13) -0.00672(13)
N1 0.038(2) 0.0214(19) 0.027(2) -0.0027(15) -0.0121(17) -0.0097(16)
N2 0.040(2) 0.0182(18) 0.0253(19) 0.0037(15) -0.0108(16) -0.0151(16)
N3 0.035(2) 0.0243(19) 0.031(2) 0.0022(16) -0.0142(17) -0.0127(16)
N4 0.035(2) 0.0208(18) 0.0246(19) 0.0028(15) -0.0151(16) -0.0101(16)
N5 0.037(2) 0.032(2) 0.029(2) -0.0023(17) -0.0120(17) -0.0096(18)
N6 0.035(2) 0.0230(19) 0.0265(19) 0.0006(15) -0.0125(16) -0.0107(16)
O1 0.047(2) 0.0299(19) 0.044(2) 0.0107(15) -0.0255(17) -0.0121(16)
O2 0.048(2) 0.0369(19) 0.0397(19) 0.0071(15) -0.0282(17) -0.0113(16)
O3 0.076(3) 0.042(2) 0.053(2) 0.0015(18) -0.048(2) -0.009(2)
O4 0.071(3) 0.032(2) 0.054(2) 0.0021(17) -0.040(2) -0.0034(19)
O5 0.0302(18) 0.0393(19) 0.0339(18) -0.0057(15) -0.0108(14) -0.0099(15)
O6 0.0341(18) 0.0333(17) 0.0277(17) -0.0085(14) -0.0076(14) -0.0108(14)
O7 0.040(2) 0.054(2) 0.082(3) -0.039(2) 0.006(2) -0.0143(19)
O8 0.036(2) 0.051(2) 0.057(2) -0.0172(19) -0.0012(17) -0.0155(18)
O1W 0.048(2) 0.044(2) 0.0306(18) 0.0015(15) -0.0099(16) -0.0177(17)
O3W 0.117(4) 0.039(2) 0.046(2) 0.0039(18) -0.028(2) -0.030(2)
O2W 0.117(5) 0.073(3) 0.135(5) -0.033(3) -0.091(4) 0.007(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.366(6) . ?
C1 C2 1.396(6) . ?
C1 N2 1.433(5) . ?
C2 C3 1.365(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(6) . ?
C3 N4 1.439(5) . ?
C4 C5 1.369(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.408(6) . ?
C5 N6 1.416(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.347(6) . ?
C7 N2 1.368(6) . ?
C7 H7 0.9300 . ?
C8 N1 1.362(5) . ?
C8 H8 0.9300 . ?
C9 N1 1.325(5) . ?
C9 N2 1.337(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.340(7) . ?
C10 N4 1.370(6) . ?
C10 H10 0.9300 . ?
C11 N3 1.372(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.320(5) . ?
C12 N4 1.331(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.343(6) . ?
C13 N6 1.373(6) . ?
C13 H13 0.9300 . ?
C14 N5 1.375(6) . ?
C14 H14 0.9300 . ?
C15 N5 1.301(6) . ?
C15 N6 1.348(5) . ?
C15 H15 0.9300 . ?
C16 C21 1.363(6) . ?
C16 C17 1.396(6) . ?
C16 C22 1.500(6) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 C23 1.499(6) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O1 1.260(6) . ?
C22 O2 1.262(6) . ?
C23 O3 1.223(5) . ?
C23 O4 1.272(6) . ?
C24 C29 1.380(6) . ?
C24 C25 1.385(6) . ?
C24 C30 1.496(6) . ?
C25 C26 1.391(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(6) . ?
C27 C31 1.499(7) . ?
C28 C29 1.384(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O6 1.261(5) . ?
C30 O5 1.275(5) . ?
C31 O7 1.249(6) . ?
C31 O8 1.257(6) . ?
C31 Cd1 2.741(5) 1_365 ?
Cd1 O1W 2.237(3) . ?
Cd1 O7 2.256(4) 1_745 ?
Cd1 N5 2.295(4) 1_646 ?
Cd1 O3 2.310(4) . ?
Cd1 O4 2.355(3) . ?
Cd1 O8 2.535(3) 1_745 ?
Cd1 C31 2.741(5) 1_745 ?
Cd2 N3 2.262(4) . ?
Cd2 N1 2.263(3) 1_545 ?
Cd2 O1 2.318(3) . ?
Cd2 O6 2.380(3) . ?
Cd2 O2 2.384(3) . ?
Cd2 O5 2.404(3) . ?
N1 Cd2 2.263(3) 1_565 ?
N5 Cd1 2.295(4) 1_464 ?
O7 Cd1 2.256(4) 1_365 ?
O8 Cd1 2.535(3) 1_365 ?

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
C6 C1 C2 122.0(4) . . ?
C6 C1 N2 119.2(4) . . ?
C2 C1 N2 118.8(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 N4 119.0(4) . . ?
C4 C3 N4 120.1(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 N6 121.0(4) . . ?
C6 C5 N6 118.7(4) . . ?
C1 C6 C5 118.2(4) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 N2 106.2(4) . . ?
C8 C7 H7 126.9 . . ?
N2 C7 H7 126.9 . . ?
C7 C8 N1 110.3(4) . . ?
C7 C8 H8 124.9 . . ?
N1 C8 H8 124.9 . . ?
N1 C9 N2 111.5(4) . . ?
N1 C9 H9 124.3 . . ?
N2 C9 H9 124.3 . . ?
C11 C10 N4 107.2(4) . . ?
C11 C10 H10 126.4 . . ?
N4 C10 H10 126.4 . . ?
C10 C11 N3 109.0(4) . . ?
C10 C11 H11 125.5 . . ?
N3 C11 H11 125.5 . . ?
N3 C12 N4 111.6(4) . . ?
N3 C12 H12 124.2 . . ?
N4 C12 H12 124.2 . . ?
C14 C13 N6 107.8(4) . . ?
C14 C13 H13 126.1 . . ?
N6 C13 H13 126.1 . . ?
C13 C14 N5 108.9(4) . . ?
C13 C14 H14 125.6 . . ?
N5 C14 H14 125.6 . . ?
N5 C15 N6 112.9(4) . . ?
N5 C15 H15 123.5 . . ?
N6 C15 H15 123.5 . . ?
C21 C16 C17 118.7(4) . . ?
C21 C16 C22 121.9(4) . . ?
C17 C16 C22 119.4(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 C23 120.3(4) . . ?
C20 C19 C23 120.3(4) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C16 C21 C20 121.7(4) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
O1 C22 O2 121.5(4) . . ?
O1 C22 C16 120.3(4) . . ?
O2 C22 C16 118.3(4) . . ?
O3 C23 O4 121.0(4) . . ?
O3 C23 C19 119.4(4) . . ?
O4 C23 C19 119.6(4) . . ?
C29 C24 C25 119.3(4) . . ?
C29 C24 C30 119.8(4) . . ?
C25 C24 C30 120.8(4) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 C31 119.8(4) . . ?
C28 C27 C31 120.1(4) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.1(4) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O6 C30 O5 120.2(4) . . ?
O6 C30 C24 119.6(4) . . ?
O5 C30 C24 120.3(4) . . ?
O7 C31 O8 121.5(5) . . ?
O7 C31 C27 118.1(4) . . ?
O8 C31 C27 120.3(4) . . ?
O7 C31 Cd1 54.4(3) . 1_365 ?
O8 C31 Cd1 67.2(3) . 1_365 ?
C27 C31 Cd1 170.7(3) . 1_365 ?
O1W Cd1 O7 124.21(14) . 1_745 ?
O1W Cd1 N5 102.01(13) . 1_646 ?
O7 Cd1 N5 89.32(14) 1_745 1_646 ?
O1W Cd1 O3 121.36(14) . . ?
O7 Cd1 O3 114.12(16) 1_745 . ?
N5 Cd1 O3 83.22(13) 1_646 . ?
O1W Cd1 O4 92.34(13) . . ?
O7 Cd1 O4 115.26(15) 1_745 . ?
N5 Cd1 O4 137.33(13) 1_646 . ?
O3 Cd1 O4 55.46(12) . . ?
O1W Cd1 O8 84.83(12) . 1_745 ?
O7 Cd1 O8 53.92(12) 1_745 1_745 ?
N5 Cd1 O8 136.52(13) 1_646 1_745 ?
O3 Cd1 O8 129.73(13) . 1_745 ?
O4 Cd1 O8 84.16(12) . 1_745 ?
O1W Cd1 C31 106.24(14) . 1_745 ?
O7 Cd1 C31 26.75(13) 1_745 1_745 ?
N5 Cd1 C31 113.89(14) 1_646 1_745 ?
O3 Cd1 C31 124.91(15) . 1_745 ?
O4 Cd1 C31 99.78(14) . 1_745 ?
O8 Cd1 C31 27.21(12) 1_745 1_745 ?
N3 Cd2 N1 101.81(13) . 1_545 ?
N3 Cd2 O1 98.18(12) . . ?
N1 Cd2 O1 127.33(13) 1_545 . ?
N3 Cd2 O6 109.56(12) . . ?
N1 Cd2 O6 86.85(12) 1_545 . ?
O1 Cd2 O6 130.33(11) . . ?
N3 Cd2 O2 150.91(12) . . ?
N1 Cd2 O2 87.50(12) 1_545 . ?
O1 Cd2 O2 55.78(11) . . ?
O6 Cd2 O2 98.32(11) . . ?
N3 Cd2 O5 92.15(12) . . ?
N1 Cd2 O5 141.56(12) 1_545 . ?
O1 Cd2 O5 84.79(11) . . ?
O6 Cd2 O5 54.71(10) . . ?
O2 Cd2 O5 97.45(11) . . ?
C9 N1 C8 105.1(3) . . ?
C9 N1 Cd2 121.4(3) . 1_565 ?
C8 N1 Cd2 132.3(3) . 1_565 ?
C9 N2 C7 107.0(3) . . ?
C9 N2 C1 126.2(4) . . ?
C7 N2 C1 126.7(4) . . ?
C12 N3 C11 105.6(4) . . ?
C12 N3 Cd2 133.0(3) . . ?
C11 N3 Cd2 121.1(3) . . ?
C12 N4 C10 106.5(4) . . ?
C12 N4 C3 127.4(4) . . ?
C10 N4 C3 126.1(4) . . ?
C15 N5 C14 105.5(4) . . ?
C15 N5 Cd1 132.2(3) . 1_464 ?
C14 N5 Cd1 121.7(3) . 1_464 ?
C15 N6 C13 104.9(4) . . ?
C15 N6 C5 127.0(4) . . ?
C13 N6 C5 127.9(4) . . ?
C22 O1 Cd2 92.6(3) . . ?
C22 O2 Cd2 89.5(3) . . ?
C23 O3 Cd1 93.4(3) . . ?
C23 O4 Cd1 90.1(3) . . ?
C30 O5 Cd2 91.8(3) . . ?
C30 O6 Cd2 93.3(3) . . ?
C31 O7 Cd1 98.8(3) . 1_365 ?
C31 O8 Cd1 85.6(3) . 1_365 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(7) . . . . ?
N2 C1 C2 C3 -179.8(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C1 C2 C3 N4 -177.8(4) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
N4 C3 C4 C5 177.5(4) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C5 N6 -180.0(4) . . . . ?
C2 C1 C6 C5 -1.9(7) . . . . ?
N2 C1 C6 C5 178.2(4) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
N6 C5 C6 C1 -178.2(4) . . . . ?
N2 C7 C8 N1 0.2(6) . . . . ?
N4 C10 C11 N3 1.7(6) . . . . ?
N6 C13 C14 N5 0.2(6) . . . . ?
C21 C16 C17 C18 0.4(7) . . . . ?
C22 C16 C17 C18 -178.0(4) . . . . ?
C16 C17 C18 C19 3.2(8) . . . . ?
C17 C18 C19 C20 -4.8(7) . . . . ?
C17 C18 C19 C23 173.6(4) . . . . ?
C18 C19 C20 C21 2.9(7) . . . . ?
C23 C19 C20 C21 -175.5(4) . . . . ?
C17 C16 C21 C20 -2.4(7) . . . . ?
C22 C16 C21 C20 176.0(4) . . . . ?
C19 C20 C21 C16 0.7(8) . . . . ?
C21 C16 C22 O1 -165.2(4) . . . . ?
C17 C16 C22 O1 13.2(7) . . . . ?
C21 C16 C22 O2 15.4(7) . . . . ?
C17 C16 C22 O2 -166.2(4) . . . . ?
C18 C19 C23 O3 12.1(7) . . . . ?
C20 C19 C23 O3 -169.6(5) . . . . ?
C18 C19 C23 O4 -165.7(5) . . . . ?
C20 C19 C23 O4 12.7(7) . . . . ?
C29 C24 C25 C26 -0.2(7) . . . . ?
C30 C24 C25 C26 177.6(4) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C25 C26 C27 C28 1.0(7) . . . . ?
C25 C26 C27 C31 -178.2(4) . . . . ?
C26 C27 C28 C29 -2.5(7) . . . . ?
C31 C27 C28 C29 176.7(4) . . . . ?
C25 C24 C29 C28 -1.2(7) . . . . ?
C30 C24 C29 C28 -179.1(4) . . . . ?
C27 C28 C29 C24 2.6(7) . . . . ?
C29 C24 C30 O6 2.1(6) . . . . ?
C25 C24 C30 O6 -175.8(4) . . . . ?
C29 C24 C30 O5 -177.6(4) . . . . ?
C25 C24 C30 O5 4.5(6) . . . . ?
C26 C27 C31 O7 25.2(7) . . . . ?
C28 C27 C31 O7 -154.0(5) . . . . ?
C26 C27 C31 O8 -156.8(5) . . . . ?
C28 C27 C31 O8 24.0(7) . . . . ?
N2 C9 N1 C8 -0.5(5) . . . . ?
N2 C9 N1 Cd2 168.4(3) . . . 1_565 ?
C7 C8 N1 C9 0.2(6) . . . . ?
C7 C8 N1 Cd2 -166.9(3) . . . 1_565 ?
N1 C9 N2 C7 0.6(5) . . . . ?
N1 C9 N2 C1 176.9(4) . . . . ?
C8 C7 N2 C9 -0.5(5) . . . . ?
C8 C7 N2 C1 -176.7(4) . . . . ?
C6 C1 N2 C9 155.9(4) . . . . ?
C2 C1 N2 C9 -24.0(7) . . . . ?
C6 C1 N2 C7 -28.6(7) . . . . ?
C2 C1 N2 C7 151.6(5) . . . . ?
N4 C12 N3 C11 0.6(5) . . . . ?
N4 C12 N3 Cd2 174.7(3) . . . . ?
C10 C11 N3 C12 -1.4(6) . . . . ?
C10 C11 N3 Cd2 -176.4(4) . . . . ?
N1 Cd2 N3 C12 45.1(4) 1_545 . . . ?
O1 Cd2 N3 C12 176.1(4) . . . . ?
O6 Cd2 N3 C12 -45.7(4) . . . . ?
O2 Cd2 N3 C12 151.6(4) . . . . ?
O5 Cd2 N3 C12 -98.8(4) . . . . ?
N1 Cd2 N3 C11 -141.5(4) 1_545 . . . ?
O1 Cd2 N3 C11 -10.5(4) . . . . ?
O6 Cd2 N3 C11 127.7(4) . . . . ?
O2 Cd2 N3 C11 -35.0(5) . . . . ?
O5 Cd2 N3 C11 74.6(4) . . . . ?
N3 C12 N4 C10 0.4(6) . . . . ?
N3 C12 N4 C3 -176.8(4) . . . . ?
C11 C10 N4 C12 -1.3(6) . . . . ?
C11 C10 N4 C3 176.0(4) . . . . ?
C2 C3 N4 C12 161.3(5) . . . . ?
C4 C3 N4 C12 -18.1(7) . . . . ?
C2 C3 N4 C10 -15.3(7) . . . . ?
C4 C3 N4 C10 165.3(5) . . . . ?
N6 C15 N5 C14 1.7(6) . . . . ?
N6 C15 N5 Cd1 172.4(3) . . . 1_464 ?
C13 C14 N5 C15 -1.2(6) . . . . ?
C13 C14 N5 Cd1 -173.1(3) . . . 1_464 ?
N5 C15 N6 C13 -1.6(6) . . . . ?
N5 C15 N6 C5 -176.6(4) . . . . ?
C14 C13 N6 C15 0.8(6) . . . . ?
C14 C13 N6 C5 175.7(4) . . . . ?
C4 C5 N6 C15 -24.2(7) . . . . ?
C6 C5 N6 C15 155.6(4) . . . . ?
C4 C5 N6 C13 161.9(5) . . . . ?
C6 C5 N6 C13 -18.3(7) . . . . ?
O2 C22 O1 Cd2 8.5(5) . . . . ?
C16 C22 O1 Cd2 -170.9(4) . . . . ?
N3 Cd2 O1 C22 -170.5(3) . . . . ?
N1 Cd2 O1 C22 -58.8(3) 1_545 . . . ?
O6 Cd2 O1 C22 65.0(3) . . . . ?
O2 Cd2 O1 C22 -4.6(3) . . . . ?
O5 Cd2 O1 C22 98.0(3) . . . . ?
O1 C22 O2 Cd2 -8.3(5) . . . . ?
C16 C22 O2 Cd2 171.1(4) . . . . ?
N3 Cd2 O2 C22 34.4(4) . . . . ?
N1 Cd2 O2 C22 144.4(3) 1_545 . . . ?
O1 Cd2 O2 C22 4.6(3) . . . . ?
O6 Cd2 O2 C22 -129.1(3) . . . . ?
O5 Cd2 O2 C22 -73.9(3) . . . . ?
O4 C23 O3 Cd1 3.1(5) . . . . ?
C19 C23 O3 Cd1 -174.6(4) . . . . ?
O1W Cd1 O3 C23 -70.6(3) . . . . ?
O7 Cd1 O3 C23 103.3(3) 1_745 . . . ?
N5 Cd1 O3 C23 -170.5(3) 1_646 . . . ?
O4 Cd1 O3 C23 -1.8(3) . . . . ?
O8 Cd1 O3 C23 41.1(4) 1_745 . . . ?
C31 Cd1 O3 C23 75.0(4) 1_745 . . . ?
O3 C23 O4 Cd1 -3.1(5) . . . . ?
C19 C23 O4 Cd1 174.6(4) . . . . ?
O1W Cd1 O4 C23 128.9(3) . . . . ?
O7 Cd1 O4 C23 -101.2(3) 1_745 . . . ?
N5 Cd1 O4 C23 18.3(4) 1_646 . . . ?
O3 Cd1 O4 C23 1.7(3) . . . . ?
O8 Cd1 O4 C23 -146.6(3) 1_745 . . . ?
C31 Cd1 O4 C23 -124.2(3) 1_745 . . . ?
O6 C30 O5 Cd2 -0.5(4) . . . . ?
C24 C30 O5 Cd2 179.2(3) . . . . ?
N3 Cd2 O5 C30 112.9(3) . . . . ?
N1 Cd2 O5 C30 0.7(3) 1_545 . . . ?
O1 Cd2 O5 C30 -149.1(3) . . . . ?
O6 Cd2 O5 C30 0.3(2) . . . . ?
O2 Cd2 O5 C30 -94.7(2) . . . . ?
O5 C30 O6 Cd2 0.5(4) . . . . ?
C24 C30 O6 Cd2 -179.2(3) . . . . ?
N3 Cd2 O6 C30 -78.6(3) . . . . ?
N1 Cd2 O6 C30 180.0(3) 1_545 . . . ?
O1 Cd2 O6 C30 41.4(3) . . . . ?
O2 Cd2 O6 C30 93.0(3) . . . . ?
O5 Cd2 O6 C30 -0.3(2) . . . . ?
O8 C31 O7 Cd1 -4.5(6) . . . 1_365 ?
C27 C31 O7 Cd1 173.4(4) . . . 1_365 ?
O7 C31 O8 Cd1 4.0(5) . . . 1_365 ?
C27 C31 O8 Cd1 -173.9(4) . . . 1_365 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.118

#====END