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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Bu, Xian-He'
_publ_contact_author_email       buxh@nankai.edu.cn

_publ_section_title              
;
Two unprecedented 10-connected bct topological metal-organic
frameworks constructed from cadmium clusters
;
_publ_author_name                'Xian-He Bu'

# Attachment '- Revised CC-COM-03-2010-000530-Crystallographic data.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 764835'
#TrackingRef '- Revised CC-COM-03-2010-000530-Crystallographic data.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Cd2 N8 O5'
_chemical_formula_weight         545.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/c

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

_cell_length_a                   9.2973(19)
_cell_length_b                   15.745(3)
_cell_length_c                   13.608(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.835(18)
_cell_angle_gamma                90.00
_cell_volume                     1460.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14536
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    293.1

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_T_max  0.7368
_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  SCX-MINI
_diffrn_measurement_method       multi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15287
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3336
_reflns_number_gt                2994
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    DirectMethod
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_molecular_graphics    ?

_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^)+(0.0107P)^2^+8.3497P] 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         3336
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.99659(4) 0.72662(2) 0.09655(3) 0.01566(8) Uani 1 1 d . . .
Cd2 Cd 1.27101(5) 0.55937(2) 0.38189(3) 0.01833(9) Uani 1 1 d . . .
C1 C 0.7396(6) 0.4810(3) -0.0016(4) 0.0189(9) Uani 1 1 d . . .
C2 C 0.6360(7) 0.4212(3) 0.0050(5) 0.0256(11) Uani 1 1 d . . .
H2A H 0.6884 0.4003 0.0876 0.031 Uiso 1 1 calc R . .
C3 C 0.4552(8) 0.3929(4) -0.1112(5) 0.0343(13) Uani 1 1 d . . .
H3A H 0.3858 0.3532 -0.1067 0.041 Uiso 1 1 calc R . .
C4 C 0.3774(7) 0.4235(3) -0.2343(5) 0.0279(11) Uani 1 1 d . . .
H4A H 0.2538 0.4058 -0.3120 0.034 Uiso 1 1 calc R . .
C5 C 0.4834(7) 0.4810(3) -0.2424(4) 0.0198(9) Uani 1 1 d . . .
C6 C 0.6642(6) 0.5090(3) -0.1260(4) 0.0195(9) Uani 1 1 d . . .
H6A H 0.7361 0.5468 -0.1307 0.023 Uiso 1 1 calc R . .
C7 C 0.9295(6) 0.5152(3) 0.1235(4) 0.0186(9) Uani 1 1 d . . .
C8 C 0.4039(7) 0.5111(3) -0.3755(5) 0.0236(10) Uani 1 1 d . . .
C9 C 0.9256(7) 0.7872(3) 0.3067(5) 0.0256(10) Uani 1 1 d . . .
H9A H 0.8394 0.8321 0.2565 0.031 Uiso 1 1 calc R . .
C10 C 1.4926(7) 0.7702(3) 0.3123(5) 0.0263(10) Uani 1 1 d . . .
H10A H 1.4799 0.8150 0.2624 0.032 Uiso 1 1 calc R . .
N1 N 0.9880(6) 0.7348(3) 0.2657(4) 0.0219(8) Uani 1 1 d . . .
N2 N 1.1070(6) 0.6798(3) 0.3671(4) 0.0274(9) Uani 1 1 d . . .
N3 N 1.1190(7) 0.6981(3) 0.4653(4) 0.0339(11) Uani 1 1 d . . .
N4 N 1.0034(6) 0.7665(3) 0.4294(4) 0.0273(9) Uani 1 1 d . . .
N5 N 1.3465(5) 0.7193(3) 0.2710(4) 0.0229(8) Uani 1 1 d . . .
N6 N 1.4301(6) 0.6637(3) 0.3718(4) 0.0231(8) Uani 1 1 d . . .
N7 N 1.6157(5) 0.6808(3) 0.4693(4) 0.0254(9) Uani 1 1 d . . .
N8 N 1.6584(6) 0.7490(3) 0.4335(4) 0.0245(9) Uani 1 1 d . . .
O1 O 1.0130(5) 0.4767(2) 0.2326(3) 0.0283(8) Uani 1 1 d . . .
O2 O 1.0039(5) 0.5811(2) 0.1202(3) 0.0241(7) Uani 1 1 d . . .
O3 O 0.5228(5) 0.5367(2) -0.3865(3) 0.0253(7) Uani 1 1 d . . .
O4 O 0.2227(5) 0.5106(2) -0.4731(3) 0.0343(9) Uani 1 1 d . . .
O1W O 1.0725(5) 0.8728(2) 0.1370(4) 0.0293(8) Uani 1 1 d . . .
H1WA H 1.0352 0.8935 0.1743 0.044 Uiso 1 1 d R . .
H1WB H 1.0604 0.8926 0.0735 0.044 Uiso 1 1 d 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 0.01422(15) 0.01978(17) 0.01254(15) 0.00255(12) 0.00892(13) 0.00167(12)
Cd2 0.01564(15) 0.02116(17) 0.01213(15) 0.00166(13) 0.00704(13) -0.00077(13)
C1 0.015(2) 0.022(2) 0.012(2) 0.0005(17) 0.0063(18) 0.0003(18)
C2 0.026(2) 0.030(3) 0.016(2) 0.0038(19) 0.012(2) -0.005(2)
C3 0.030(3) 0.043(3) 0.023(3) -0.003(2) 0.015(2) -0.017(2)
C4 0.024(2) 0.036(3) 0.017(2) -0.003(2) 0.011(2) -0.008(2)
C5 0.019(2) 0.024(2) 0.015(2) 0.0023(18) 0.0111(19) 0.0025(19)
C6 0.018(2) 0.022(2) 0.018(2) 0.0016(18) 0.0121(19) 0.0004(18)
C7 0.017(2) 0.020(2) 0.017(2) -0.0009(18) 0.0109(19) -0.0001(18)
C8 0.031(3) 0.017(2) 0.019(2) -0.0001(18) 0.015(2) 0.003(2)
C9 0.030(3) 0.025(3) 0.025(2) -0.001(2) 0.020(2) 0.002(2)
C10 0.021(2) 0.025(2) 0.027(3) 0.003(2) 0.014(2) -0.005(2)
N1 0.028(2) 0.026(2) 0.0175(19) 0.0016(16) 0.0175(17) 0.0027(17)
N2 0.034(2) 0.034(2) 0.022(2) 0.0054(18) 0.022(2) 0.0112(19)
N3 0.044(3) 0.043(3) 0.025(2) 0.008(2) 0.027(2) 0.013(2)
N4 0.030(2) 0.034(2) 0.025(2) -0.0067(18) 0.021(2) -0.0018(19)
N5 0.0174(19) 0.023(2) 0.0203(19) 0.0074(16) 0.0096(17) 0.0020(16)
N6 0.0178(19) 0.022(2) 0.023(2) 0.0019(16) 0.0110(17) 0.0000(16)
N7 0.0156(19) 0.029(2) 0.021(2) 0.0001(17) 0.0083(17) -0.0037(17)
N8 0.0174(19) 0.026(2) 0.024(2) -0.0003(16) 0.0115(18) -0.0052(16)
O1 0.0250(18) 0.0316(19) 0.0152(16) 0.0031(14) 0.0086(14) -0.0079(15)
O2 0.0233(17) 0.0195(17) 0.0246(17) -0.0006(13) 0.0144(15) -0.0042(13)
O3 0.0304(19) 0.0286(18) 0.0194(17) 0.0066(14) 0.0179(16) 0.0059(15)
O4 0.0276(19) 0.043(2) 0.0154(17) 0.0052(16) 0.0078(16) -0.0033(17)
O1W 0.038(2) 0.0220(18) 0.039(2) 0.0007(15) 0.0303(18) 0.0033(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.309(3) . ?
Cd1 N4 2.320(4) 4_575 ?
Cd1 N8 2.339(4) 4_475 ?
Cd1 O1W 2.361(3) . ?
Cd1 N1 2.361(4) . ?
Cd1 N5 2.394(4) . ?
Cd2 O1 2.225(3) . ?
Cd2 N6 2.276(4) . ?
Cd2 O3 2.347(3) 1_656 ?
Cd2 N2 2.354(4) . ?
Cd2 O3 2.409(3) 3_765 ?
Cd2 O4 2.427(4) 1_656 ?
Cd2 O2 2.634(3) . ?
Cd2 C8 2.730(5) 1_656 ?
C1 C6 1.392(6) . ?
C1 C2 1.393(6) . ?
C1 C7 1.489(6) . ?
C2 C3 1.382(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(6) . ?
C5 C8 1.494(6) . ?
C6 H6A 0.9300 . ?
C7 O2 1.265(5) . ?
C7 O1 1.268(5) . ?
C8 O4 1.248(6) . ?
C8 O3 1.277(6) . ?
C8 Cd2 2.730(5) 1_454 ?
C9 N1 1.328(6) . ?
C9 N4 1.332(6) . ?
C9 H9A 0.9300 . ?
C10 N8 1.323(6) . ?
C10 N5 1.329(6) . ?
C10 H10A 0.9300 . ?
N1 N2 1.343(5) . ?
N2 N3 1.296(5) . ?
N3 N4 1.357(6) . ?
N4 Cd1 2.320(4) 4_576 ?
N5 N6 1.342(5) . ?
N6 N7 1.303(5) . ?
N7 N8 1.345(5) . ?
N8 Cd1 2.339(4) 4_676 ?
O3 Cd2 2.347(3) 1_454 ?
O3 Cd2 2.409(3) 3_765 ?
O4 Cd2 2.427(4) 1_454 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N4 99.49(14) . 4_575 ?
O2 Cd1 N8 100.86(13) . 4_475 ?
N4 Cd1 N8 88.71(15) 4_575 4_475 ?
O2 Cd1 O1W 163.69(12) . . ?
N4 Cd1 O1W 88.85(14) 4_575 . ?
N8 Cd1 O1W 93.27(13) 4_475 . ?
O2 Cd1 N1 86.31(13) . . ?
N4 Cd1 N1 174.19(15) 4_575 . ?
N8 Cd1 N1 90.06(14) 4_475 . ?
O1W Cd1 N1 85.55(13) . . ?
O2 Cd1 N5 85.54(12) . . ?
N4 Cd1 N5 92.87(14) 4_575 . ?
N8 Cd1 N5 173.07(14) 4_475 . ?
O1W Cd1 N5 80.03(13) . . ?
N1 Cd1 N5 87.70(14) . . ?
O1 Cd2 N6 135.11(13) . . ?
O1 Cd2 O3 127.50(12) . 1_656 ?
N6 Cd2 O3 95.48(13) . 1_656 ?
O1 Cd2 N2 99.20(15) . . ?
N6 Cd2 N2 79.83(15) . . ?
O3 Cd2 N2 103.54(13) 1_656 . ?
O1 Cd2 O3 90.07(13) . 3_765 ?
N6 Cd2 O3 85.18(13) . 3_765 ?
O3 Cd2 O3 79.62(12) 1_656 3_765 ?
N2 Cd2 O3 164.90(13) . 3_765 ?
O1 Cd2 O4 82.94(12) . 1_656 ?
N6 Cd2 O4 139.85(13) . 1_656 ?
O3 Cd2 O4 55.03(12) 1_656 1_656 ?
N2 Cd2 O4 81.78(14) . 1_656 ?
O3 Cd2 O4 111.37(12) 3_765 1_656 ?
O1 Cd2 O2 53.22(11) . . ?
N6 Cd2 O2 83.04(12) . . ?
O3 Cd2 O2 176.27(11) 1_656 . ?
N2 Cd2 O2 79.60(12) . . ?
O3 Cd2 O2 96.82(11) 3_765 . ?
O4 Cd2 O2 127.93(11) 1_656 . ?
O1 Cd2 C8 105.18(13) . 1_656 ?
N6 Cd2 C8 119.70(14) . 1_656 ?
O3 Cd2 C8 27.84(13) 1_656 1_656 ?
N2 Cd2 C8 93.54(14) . 1_656 ?
O3 Cd2 C8 95.51(13) 3_765 1_656 ?
O4 Cd2 C8 27.21(13) 1_656 1_656 ?
O2 Cd2 C8 154.98(13) . 1_656 ?
O1 Cd2 Cd2 113.07(10) . 3_866 ?
N6 Cd2 Cd2 90.34(10) . 3_866 ?
O3 Cd2 Cd2 40.43(8) 1_656 3_866 ?
N2 Cd2 Cd2 141.90(10) . 3_866 ?
O3 Cd2 Cd2 39.19(8) 3_765 3_866 ?
O4 Cd2 Cd2 82.65(9) 1_656 3_866 ?
O2 Cd2 Cd2 136.00(8) . 3_866 ?
C8 Cd2 Cd2 59.68(11) 1_656 3_866 ?
C6 C1 C2 119.6(4) . . ?
C6 C1 C7 120.0(4) . . ?
C2 C1 C7 120.3(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 C8 120.2(4) . . ?
C4 C5 C8 120.5(4) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
O2 C7 O1 121.3(4) . . ?
O2 C7 C1 120.6(4) . . ?
O1 C7 C1 118.2(4) . . ?
O4 C8 O3 121.8(4) . . ?
O4 C8 C5 119.0(4) . . ?
O3 C8 C5 119.2(4) . . ?
O4 C8 Cd2 62.8(3) . 1_454 ?
O3 C8 Cd2 59.1(2) . 1_454 ?
C5 C8 Cd2 176.8(3) . 1_454 ?
N1 C9 N4 110.8(4) . . ?
N1 C9 H9A 124.6 . . ?
N4 C9 H9A 124.6 . . ?
N8 C10 N5 111.4(4) . . ?
N8 C10 H10A 124.3 . . ?
N5 C10 H10A 124.3 . . ?
C9 N1 N2 105.0(4) . . ?
C9 N1 Cd1 139.2(3) . . ?
N2 N1 Cd1 114.6(3) . . ?
N3 N2 N1 110.4(4) . . ?
N3 N2 Cd2 119.6(3) . . ?
N1 N2 Cd2 129.9(3) . . ?
N2 N3 N4 108.3(4) . . ?
C9 N4 N3 105.4(4) . . ?
C9 N4 Cd1 149.8(3) . 4_576 ?
N3 N4 Cd1 103.1(3) . 4_576 ?
C10 N5 N6 104.2(4) . . ?
C10 N5 Cd1 134.4(3) . . ?
N6 N5 Cd1 119.8(3) . . ?
N7 N6 N5 110.6(4) . . ?
N7 N6 Cd2 123.6(3) . . ?
N5 N6 Cd2 125.7(3) . . ?
N6 N7 N8 108.0(4) . . ?
C10 N8 N7 105.7(4) . . ?
C10 N8 Cd1 144.8(3) . 4_676 ?
N7 N8 Cd1 109.0(3) . 4_676 ?
C7 O1 Cd2 102.2(3) . . ?
C7 O2 Cd1 148.7(3) . . ?
C7 O2 Cd2 83.2(3) . . ?
Cd1 O2 Cd2 103.21(12) . . ?
C8 O3 Cd2 93.0(3) . 1_454 ?
C8 O3 Cd2 122.4(3) . 3_765 ?
Cd2 O3 Cd2 100.38(12) 1_454 3_765 ?
C8 O4 Cd2 90.0(3) . 1_454 ?
Cd1 O1W H1WA 109.5 . . ?
Cd1 O1W H1WB 107.9 . . ?
H1WA O1W H1WB 129.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.9(8) . . . . ?
C7 C1 C2 C3 176.8(5) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C3 C4 C5 C6 -2.0(8) . . . . ?
C3 C4 C5 C8 177.1(5) . . . . ?
C4 C5 C6 C1 -0.6(7) . . . . ?
C8 C5 C6 C1 -179.7(4) . . . . ?
C2 C1 C6 C5 3.1(7) . . . . ?
C7 C1 C6 C5 -176.6(4) . . . . ?
C6 C1 C7 O2 14.4(7) . . . . ?
C2 C1 C7 O2 -165.3(4) . . . . ?
C6 C1 C7 O1 -166.0(4) . . . . ?
C2 C1 C7 O1 14.3(7) . . . . ?
C6 C5 C8 O4 -155.4(5) . . . . ?
C4 C5 C8 O4 25.5(7) . . . . ?
C6 C5 C8 O3 24.5(7) . . . . ?
C4 C5 C8 O3 -154.6(5) . . . . ?
C6 C5 C8 Cd2 82(6) . . . 1_454 ?
C4 C5 C8 Cd2 -97(6) . . . 1_454 ?
N4 C9 N1 N2 0.5(6) . . . . ?
N4 C9 N1 Cd1 -165.3(4) . . . . ?
O2 Cd1 N1 C9 -153.9(5) . . . . ?
N4 Cd1 N1 C9 24.7(17) 4_575 . . . ?
N8 Cd1 N1 C9 -53.0(5) 4_475 . . . ?
O1W Cd1 N1 C9 40.3(5) . . . . ?
N5 Cd1 N1 C9 120.4(5) . . . . ?
O2 Cd1 N1 N2 41.2(3) . . . . ?
N4 Cd1 N1 N2 -140.2(13) 4_575 . . . ?
N8 Cd1 N1 N2 142.1(3) 4_475 . . . ?
O1W Cd1 N1 N2 -124.6(3) . . . . ?
N5 Cd1 N1 N2 -44.5(3) . . . . ?
C9 N1 N2 N3 -0.9(6) . . . . ?
Cd1 N1 N2 N3 169.0(3) . . . . ?
C9 N1 N2 Cd2 176.0(3) . . . . ?
Cd1 N1 N2 Cd2 -14.2(5) . . . . ?
O1 Cd2 N2 N3 108.8(4) . . . . ?
N6 Cd2 N2 N3 -116.7(4) . . . . ?
O3 Cd2 N2 N3 -23.5(4) 1_656 . . . ?
O3 Cd2 N2 N3 -124.0(5) 3_765 . . . ?
O4 Cd2 N2 N3 27.4(4) 1_656 . . . ?
O2 Cd2 N2 N3 158.5(4) . . . . ?
C8 Cd2 N2 N3 2.8(4) 1_656 . . . ?
Cd2 Cd2 N2 N3 -39.4(5) 3_866 . . . ?
O1 Cd2 N2 N1 -67.7(4) . . . . ?
N6 Cd2 N2 N1 66.7(4) . . . . ?
O3 Cd2 N2 N1 159.9(4) 1_656 . . . ?
O3 Cd2 N2 N1 59.5(7) 3_765 . . . ?
O4 Cd2 N2 N1 -149.2(4) 1_656 . . . ?
O2 Cd2 N2 N1 -18.0(4) . . . . ?
C8 Cd2 N2 N1 -173.8(4) 1_656 . . . ?
Cd2 Cd2 N2 N1 144.0(3) 3_866 . . . ?
N1 N2 N3 N4 0.9(6) . . . . ?
Cd2 N2 N3 N4 -176.3(3) . . . . ?
N1 C9 N4 N3 0.0(6) . . . . ?
N1 C9 N4 Cd1 -160.6(5) . . . 4_576 ?
N2 N3 N4 C9 -0.5(6) . . . . ?
N2 N3 N4 Cd1 169.6(3) . . . 4_576 ?
N8 C10 N5 N6 -1.2(6) . . . . ?
N8 C10 N5 Cd1 163.9(3) . . . . ?
O2 Cd1 N5 C10 160.0(5) . . . . ?
N4 Cd1 N5 C10 60.7(5) 4_575 . . . ?
N8 Cd1 N5 C10 -42.3(14) 4_475 . . . ?
O1W Cd1 N5 C10 -27.7(5) . . . . ?
N1 Cd1 N5 C10 -113.5(5) . . . . ?
O2 Cd1 N5 N6 -36.8(3) . . . . ?
N4 Cd1 N5 N6 -136.1(4) 4_575 . . . ?
N8 Cd1 N5 N6 120.9(11) 4_475 . . . ?
O1W Cd1 N5 N6 135.6(4) . . . . ?
N1 Cd1 N5 N6 49.7(3) . . . . ?
C10 N5 N6 N7 0.9(5) . . . . ?
Cd1 N5 N6 N7 -166.9(3) . . . . ?
C10 N5 N6 Cd2 176.6(3) . . . . ?
Cd1 N5 N6 Cd2 8.8(5) . . . . ?
O1 Cd2 N6 N7 -151.9(3) . . . . ?
O3 Cd2 N6 N7 12.4(4) 1_656 . . . ?
N2 Cd2 N6 N7 115.3(4) . . . . ?
O3 Cd2 N6 N7 -66.6(4) 3_765 . . . ?
O4 Cd2 N6 N7 51.2(5) 1_656 . . . ?
O2 Cd2 N6 N7 -164.1(4) . . . . ?
C8 Cd2 N6 N7 27.0(4) 1_656 . . . ?
Cd2 Cd2 N6 N7 -27.7(4) 3_866 . . . ?
O1 Cd2 N6 N5 33.0(5) . . . . ?
O3 Cd2 N6 N5 -162.7(4) 1_656 . . . ?
N2 Cd2 N6 N5 -59.9(4) . . . . ?
O3 Cd2 N6 N5 118.2(4) 3_765 . . . ?
O4 Cd2 N6 N5 -123.9(4) 1_656 . . . ?
O2 Cd2 N6 N5 20.8(4) . . . . ?
C8 Cd2 N6 N5 -148.2(3) 1_656 . . . ?
Cd2 Cd2 N6 N5 157.1(4) 3_866 . . . ?
N5 N6 N7 N8 -0.3(5) . . . . ?
Cd2 N6 N7 N8 -176.1(3) . . . . ?
N5 C10 N8 N7 1.0(6) . . . . ?
N5 C10 N8 Cd1 171.0(4) . . . 4_676 ?
N6 N7 N8 C10 -0.4(5) . . . . ?
N6 N7 N8 Cd1 -174.3(3) . . . 4_676 ?
O2 C7 O1 Cd2 3.4(5) . . . . ?
C1 C7 O1 Cd2 -176.2(3) . . . . ?
N6 Cd2 O1 C7 -17.0(4) . . . . ?
O3 Cd2 O1 C7 -177.2(3) 1_656 . . . ?
N2 Cd2 O1 C7 67.8(3) . . . . ?
O3 Cd2 O1 C7 -100.2(3) 3_765 . . . ?
O4 Cd2 O1 C7 148.2(3) 1_656 . . . ?
O2 Cd2 O1 C7 -1.7(3) . . . . ?
C8 Cd2 O1 C7 164.1(3) 1_656 . . . ?
Cd2 Cd2 O1 C7 -132.9(3) 3_866 . . . ?
O1 C7 O2 Cd1 -107.1(6) . . . . ?
C1 C7 O2 Cd1 72.5(7) . . . . ?
O1 C7 O2 Cd2 -2.8(4) . . . . ?
C1 C7 O2 Cd2 176.8(4) . . . . ?
N4 Cd1 O2 C7 -127.5(6) 4_575 . . . ?
N8 Cd1 O2 C7 -37.0(6) 4_475 . . . ?
O1W Cd1 O2 C7 112.6(6) . . . . ?
N1 Cd1 O2 C7 52.4(6) . . . . ?
N5 Cd1 O2 C7 140.4(6) . . . . ?
N4 Cd1 O2 Cd2 133.80(14) 4_575 . . . ?
N8 Cd1 O2 Cd2 -135.70(13) 4_475 . . . ?
O1W Cd1 O2 Cd2 13.9(5) . . . . ?
N1 Cd1 O2 Cd2 -46.35(14) . . . . ?
N5 Cd1 O2 Cd2 41.63(13) . . . . ?
O1 Cd2 O2 C7 1.7(3) . . . . ?
N6 Cd2 O2 C7 171.0(3) . . . . ?
O3 Cd2 O2 C7 104.2(17) 1_656 . . . ?
N2 Cd2 O2 C7 -108.2(3) . . . . ?
O3 Cd2 O2 C7 86.7(3) 3_765 . . . ?
O4 Cd2 O2 C7 -37.3(3) 1_656 . . . ?
C8 Cd2 O2 C7 -32.3(4) 1_656 . . . ?
Cd2 Cd2 O2 C7 87.7(3) 3_866 . . . ?
O1 Cd2 O2 Cd1 150.57(19) . . . . ?
N6 Cd2 O2 Cd1 -40.20(14) . . . . ?
O3 Cd2 O2 Cd1 -106.9(17) 1_656 . . . ?
N2 Cd2 O2 Cd1 40.69(15) . . . . ?
O3 Cd2 O2 Cd1 -124.47(13) 3_765 . . . ?
O4 Cd2 O2 Cd1 111.58(15) 1_656 . . . ?
C8 Cd2 O2 Cd1 116.5(3) 1_656 . . . ?
Cd2 Cd2 O2 Cd1 -123.43(9) 3_866 . . . ?
O4 C8 O3 Cd2 -3.2(5) . . . 1_454 ?
C5 C8 O3 Cd2 176.9(4) . . . 1_454 ?
O4 C8 O3 Cd2 -107.5(5) . . . 3_765 ?
C5 C8 O3 Cd2 72.5(5) . . . 3_765 ?
Cd2 C8 O3 Cd2 -104.3(3) 1_454 . . 3_765 ?
O3 C8 O4 Cd2 3.1(5) . . . 1_454 ?
C5 C8 O4 Cd2 -177.0(4) . . . 1_454 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.119

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 764836'
#TrackingRef '- Revised CC-COM-03-2010-000530-Crystallographic data.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 Cd3 N10 O8'
_chemical_formula_weight         957.71

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'
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'
H H 0.0000 0.0000 '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   p21/c

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

_cell_length_a                   9.6206(19)
_cell_length_b                   10.526(2)
_cell_length_c                   15.186(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.42(3)
_cell_angle_gamma                90.00
_cell_volume                     1535.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11194
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6
_cell_measurement_temperature    293.1

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_T_max  1.0000
_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  SCX-MINI
_diffrn_measurement_method       multi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12585
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2684
_reflns_number_gt                2310
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    DirectMethod
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_molecular_graphics    ?

_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^)+(0.0694P)^2^+20.7723P] 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         2684
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_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 1.1032(12) 0.1981(12) 0.3394(8) 0.032(3) Uani 1 1 d . . .
H1 H 1.1895 0.1582 0.3406 0.038 Uiso 1 1 calc R . .
C2 C 1.0465(12) 0.2397(13) 0.2590(8) 0.031(3) Uani 1 1 d . . .
H2 H 1.0919 0.2245 0.2076 0.038 Uiso 1 1 calc R . .
C3 C 0.9201(11) 0.3048(12) 0.2560(7) 0.024(3) Uani 1 1 d . . .
C4 C 0.8554(13) 0.3190(15) 0.3355(8) 0.040(3) Uani 1 1 d . . .
H4 H 0.7695 0.3594 0.3364 0.048 Uiso 1 1 calc R . .
C5 C 0.9186(14) 0.2734(14) 0.4113(8) 0.038(3) Uani 1 1 d . . .
H5 H 0.8744 0.2854 0.4635 0.046 Uiso 1 1 calc R . .
C6 C 0.8544(11) 0.3586(12) 0.1749(8) 0.025(3) Uani 1 1 d . . .
C7 C 0.5047(11) 0.8459(11) -0.1000(7) 0.021(2) Uani 1 1 d . . .
C8 C 0.4822(12) 0.8797(12) -0.1878(8) 0.027(3) Uani 1 1 d . . .
H8 H 0.5507 0.8616 -0.2266 0.032 Uiso 1 1 calc R . .
C9 C 0.2640(12) 0.9713(12) -0.1588(8) 0.029(3) Uani 1 1 d . . .
H9 H 0.1826 1.0125 -0.1786 0.034 Uiso 1 1 calc R . .
C10 C 0.2853(13) 0.9435(15) -0.0707(8) 0.038(3) Uani 1 1 d . . .
H10 H 0.2209 0.9693 -0.0310 0.046 Uiso 1 1 calc R . .
C11 C 0.4038(13) 0.8764(12) -0.0410(8) 0.029(3) Uani 1 1 d . . .
H11 H 0.4158 0.8521 0.0178 0.035 Uiso 1 1 calc R . .
C12 C 0.6330(12) 0.7778(11) -0.0687(8) 0.026(3) Uani 1 1 d . . .
C13 C 0.3338(12) 0.9697(12) -0.3161(8) 0.027(3) Uani 1 1 d . . .
C32 C 0.3622(12) 0.9390(12) -0.2195(7) 0.026(3) Uani 1 1 d . . .
Cd1 Cd 0.85877(8) 0.62249(8) -0.04457(5) 0.0219(3) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.5000 0.0000 0.0221(3) Uani 1 2 d S . .
N1 N 0.9222(9) 0.3891(10) 0.1026(6) 0.025(2) Uani 1 1 d . . .
N2 N 0.8240(9) 0.4417(9) 0.0467(6) 0.023(2) Uani 1 1 d . . .
N3 N 0.7034(9) 0.4377(11) 0.0834(6) 0.028(2) Uani 1 1 d . . .
N4 N 0.7190(10) 0.3881(10) 0.1639(7) 0.029(2) Uani 1 1 d . . .
N5 N 1.0427(10) 0.2112(10) 0.4156(6) 0.029(2) Uani 1 1 d . . .
O1 O 0.6266(8) 0.6895(8) -0.0117(5) 0.0264(18) Uani 1 1 d . . .
O2 O 0.7475(8) 0.8039(9) -0.1007(6) 0.037(2) Uani 1 1 d . . .
O3 O 0.4247(9) 0.9403(10) -0.3676(6) 0.037(2) Uani 1 1 d . . .
O4 O 0.2201(9) 1.0240(9) -0.3364(6) 0.040(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 0.022(6) 0.040(8) 0.033(7) 0.007(6) 0.004(5) 0.014(6)
C2 0.025(6) 0.044(8) 0.026(6) 0.003(6) 0.006(5) 0.012(6)
C3 0.020(6) 0.033(7) 0.019(6) 0.004(5) 0.002(4) 0.000(5)
C4 0.029(7) 0.062(10) 0.029(7) 0.006(7) 0.005(5) 0.024(7)
C5 0.045(8) 0.047(9) 0.022(7) 0.006(6) 0.003(6) 0.011(7)
C6 0.016(6) 0.034(7) 0.025(6) 0.006(5) 0.000(5) 0.002(5)
C7 0.014(5) 0.023(6) 0.024(6) 0.004(5) -0.002(4) -0.002(4)
C8 0.019(6) 0.037(7) 0.024(6) -0.002(5) 0.009(5) 0.000(5)
C9 0.024(6) 0.026(7) 0.036(7) 0.006(5) 0.001(5) 0.005(5)
C10 0.033(7) 0.057(9) 0.024(7) 0.005(6) 0.009(5) 0.013(7)
C11 0.033(7) 0.030(7) 0.024(6) 0.001(5) 0.006(5) 0.014(6)
C12 0.024(6) 0.026(7) 0.026(6) -0.004(5) -0.001(5) 0.002(5)
C13 0.025(6) 0.028(7) 0.028(7) 0.004(5) -0.002(5) -0.003(5)
C32 0.022(6) 0.034(7) 0.023(6) 0.006(5) 0.005(5) 0.003(5)
Cd1 0.0143(4) 0.0313(5) 0.0200(5) 0.0008(4) -0.0007(3) 0.0002(4)
Cd2 0.0112(5) 0.0351(7) 0.0200(6) 0.0020(5) 0.0010(4) -0.0003(5)
N1 0.016(5) 0.043(6) 0.015(5) 0.002(4) -0.002(4) 0.001(4)
N2 0.020(5) 0.026(5) 0.023(5) 0.001(4) -0.007(4) 0.010(4)
N3 0.013(5) 0.049(7) 0.021(5) -0.001(5) 0.000(4) 0.001(4)
N4 0.021(5) 0.034(6) 0.033(6) 0.014(5) 0.003(4) 0.002(4)
N5 0.027(5) 0.033(6) 0.028(6) 0.006(4) 0.004(4) 0.002(4)
O1 0.022(4) 0.029(5) 0.028(5) 0.008(4) -0.001(3) 0.001(3)
O2 0.020(4) 0.054(6) 0.038(5) 0.013(4) 0.007(4) 0.008(4)
O3 0.026(5) 0.055(6) 0.031(5) 0.010(4) 0.006(4) 0.012(4)
O4 0.030(5) 0.056(7) 0.034(5) 0.017(5) -0.004(4) 0.019(4)

_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 N5 1.333(15) . ?
C1 C2 1.379(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(16) . ?
C3 C6 1.463(15) . ?
C4 C5 1.358(17) . ?
C4 H4 0.9300 . ?
C5 N5 1.359(16) . ?
C5 H5 0.9300 . ?
C6 N4 1.340(14) . ?
C6 N1 1.349(14) . ?
C7 C8 1.384(16) . ?
C7 C11 1.396(16) . ?
C7 C12 1.481(15) . ?
C8 C32 1.375(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(17) . ?
C9 C32 1.400(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(17) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 O2 1.260(14) . ?
C12 O1 1.274(14) . ?
C13 O3 1.247(14) . ?
C13 O4 1.256(14) . ?
C13 C32 1.511(16) . ?
Cd1 O4 2.181(8) 2_644 ?
Cd1 N5 2.320(10) 2_755 ?
Cd1 O2 2.325(9) . ?
Cd1 N1 2.335(9) 3_765 ?
Cd1 N2 2.390(10) . ?
Cd1 O1 2.423(8) . ?
Cd2 O3 2.266(8) 4_576 ?
Cd2 O3 2.266(8) 2_644 ?
Cd2 O1 2.349(8) . ?
Cd2 O1 2.349(8) 3_665 ?
Cd2 N3 2.359(9) 3_665 ?
Cd2 N3 2.359(9) . ?
N1 N2 1.351(12) . ?
N1 Cd1 2.335(9) 3_765 ?
N2 N3 1.318(13) . ?
N3 N4 1.329(13) . ?
N5 Cd1 2.320(10) 2_745 ?
O3 Cd2 2.266(8) 2_654 ?
O4 Cd1 2.181(8) 2_654 ?

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
N5 C1 C2 124.5(11) . . ?
N5 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 118.9(11) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 117.1(10) . . ?
C2 C3 C6 123.4(10) . . ?
C4 C3 C6 119.5(11) . . ?
C5 C4 C3 119.7(12) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 N5 123.9(12) . . ?
C4 C5 H5 118.0 . . ?
N5 C5 H5 118.0 . . ?
N4 C6 N1 110.9(10) . . ?
N4 C6 C3 124.3(10) . . ?
N1 C6 C3 124.8(10) . . ?
C8 C7 C11 119.0(10) . . ?
C8 C7 C12 120.8(10) . . ?
C11 C7 C12 120.2(10) . . ?
C32 C8 C7 122.3(10) . . ?
C32 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C32 121.5(11) . . ?
C10 C9 H9 119.2 . . ?
C32 C9 H9 119.2 . . ?
C9 C10 C11 119.6(12) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C7 119.7(11) . . ?
C10 C11 H11 120.1 . . ?
C7 C11 H11 120.1 . . ?
O2 C12 O1 120.0(10) . . ?
O2 C12 C7 120.1(11) . . ?
O1 C12 C7 119.8(10) . . ?
O3 C13 O4 126.4(11) . . ?
O3 C13 C32 117.6(10) . . ?
O4 C13 C32 116.1(10) . . ?
C8 C32 C9 117.7(11) . . ?
C8 C32 C13 122.5(10) . . ?
C9 C32 C13 119.8(10) . . ?
O4 Cd1 N5 174.5(4) 2_644 2_755 ?
O4 Cd1 O2 87.5(4) 2_644 . ?
N5 Cd1 O2 97.7(4) 2_755 . ?
O4 Cd1 N1 86.5(3) 2_644 3_765 ?
N5 Cd1 N1 90.4(3) 2_755 3_765 ?
O2 Cd1 N1 108.1(3) . 3_765 ?
O4 Cd1 N2 92.8(3) 2_644 . ?
N5 Cd1 N2 84.0(3) 2_755 . ?
O2 Cd1 N2 142.1(3) . . ?
N1 Cd1 N2 109.7(3) 3_765 . ?
O4 Cd1 O1 91.7(3) 2_644 . ?
N5 Cd1 O1 92.5(3) 2_755 . ?
O2 Cd1 O1 55.0(3) . . ?
N1 Cd1 O1 163.1(3) 3_765 . ?
N2 Cd1 O1 87.1(3) . . ?
O3 Cd2 O3 180.0 4_576 2_644 ?
O3 Cd2 O1 91.5(3) 4_576 . ?
O3 Cd2 O1 88.5(3) 2_644 . ?
O3 Cd2 O1 88.5(3) 4_576 3_665 ?
O3 Cd2 O1 91.5(3) 2_644 3_665 ?
O1 Cd2 O1 180.0(4) . 3_665 ?
O3 Cd2 N3 95.8(3) 4_576 3_665 ?
O3 Cd2 N3 84.2(3) 2_644 3_665 ?
O1 Cd2 N3 98.1(3) . 3_665 ?
O1 Cd2 N3 81.9(3) 3_665 3_665 ?
O3 Cd2 N3 84.2(3) 4_576 . ?
O3 Cd2 N3 95.8(3) 2_644 . ?
O1 Cd2 N3 81.9(3) . . ?
O1 Cd2 N3 98.1(3) 3_665 . ?
N3 Cd2 N3 180.0(7) 3_665 . ?
C6 N1 N2 104.8(9) . . ?
C6 N1 Cd1 141.8(7) . 3_765 ?
N2 N1 Cd1 113.4(7) . 3_765 ?
N3 N2 N1 108.8(9) . . ?
N3 N2 Cd1 115.3(7) . . ?
N1 N2 Cd1 125.0(7) . . ?
N2 N3 N4 110.3(9) . . ?
N2 N3 Cd2 119.2(7) . . ?
N4 N3 Cd2 130.4(7) . . ?
N3 N4 C6 105.2(9) . . ?
C1 N5 C5 115.8(10) . . ?
C1 N5 Cd1 120.9(8) . 2_745 ?
C5 N5 Cd1 123.2(8) . 2_745 ?
C12 O1 Cd2 135.8(7) . . ?
C12 O1 Cd1 89.4(6) . . ?
Cd2 O1 Cd1 104.9(3) . . ?
C12 O2 Cd1 94.3(7) . . ?
C13 O3 Cd2 139.5(8) . 2_654 ?
C13 O4 Cd1 132.4(8) . 2_654 ?

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
N5 C1 C2 C3 3(2) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C1 C2 C3 C6 176.8(12) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C6 C3 C4 C5 -177.6(13) . . . . ?
C3 C4 C5 N5 -1(2) . . . . ?
C2 C3 C6 N4 159.8(13) . . . . ?
C4 C3 C6 N4 -21(2) . . . . ?
C2 C3 C6 N1 -23(2) . . . . ?
C4 C3 C6 N1 157.0(13) . . . . ?
C11 C7 C8 C32 -2.0(19) . . . . ?
C12 C7 C8 C32 177.8(12) . . . . ?
C32 C9 C10 C11 -3(2) . . . . ?
C9 C10 C11 C7 4(2) . . . . ?
C8 C7 C11 C10 -2.0(19) . . . . ?
C12 C7 C11 C10 178.2(12) . . . . ?
C8 C7 C12 O2 36.7(17) . . . . ?
C11 C7 C12 O2 -143.5(12) . . . . ?
C8 C7 C12 O1 -140.6(12) . . . . ?
C11 C7 C12 O1 39.2(17) . . . . ?
C7 C8 C32 C9 3.4(19) . . . . ?
C7 C8 C32 C13 -176.6(11) . . . . ?
C10 C9 C32 C8 -0.9(19) . . . . ?
C10 C9 C32 C13 179.2(12) . . . . ?
O3 C13 C32 C8 -0.6(18) . . . . ?
O4 C13 C32 C8 180.0(12) . . . . ?
O3 C13 C32 C9 179.3(12) . . . . ?
O4 C13 C32 C9 -0.1(18) . . . . ?
N4 C6 N1 N2 1.3(14) . . . . ?
C3 C6 N1 N2 -176.5(11) . . . . ?
N4 C6 N1 Cd1 -176.9(9) . . . 3_765 ?
C3 C6 N1 Cd1 5(2) . . . 3_765 ?
C6 N1 N2 N3 -2.2(13) . . . . ?
Cd1 N1 N2 N3 176.6(7) 3_765 . . . ?
C6 N1 N2 Cd1 140.0(8) . . . . ?
Cd1 N1 N2 Cd1 -41.2(10) 3_765 . . . ?
O4 Cd1 N2 N3 -92.7(8) 2_644 . . . ?
N5 Cd1 N2 N3 91.7(8) 2_755 . . . ?
O2 Cd1 N2 N3 -3.2(10) . . . . ?
N1 Cd1 N2 N3 180.0(7) 3_765 . . . ?
O1 Cd1 N2 N3 -1.2(8) . . . . ?
O4 Cd1 N2 N1 127.2(9) 2_644 . . . ?
N5 Cd1 N2 N1 -48.4(8) 2_755 . . . ?
O2 Cd1 N2 N1 -143.3(8) . . . . ?
N1 Cd1 N2 N1 39.9(10) 3_765 . . . ?
O1 Cd1 N2 N1 -141.2(9) . . . . ?
N1 N2 N3 N4 2.3(14) . . . . ?
Cd1 N2 N3 N4 -143.9(8) . . . . ?
N1 N2 N3 Cd2 -173.3(7) . . . . ?
Cd1 N2 N3 Cd2 40.4(10) . . . . ?
O3 Cd2 N3 N2 -149.8(9) 4_576 . . . ?
O3 Cd2 N3 N2 30.2(9) 2_644 . . . ?
O1 Cd2 N3 N2 -57.5(9) . . . . ?
O1 Cd2 N3 N2 122.5(9) 3_665 . . . ?
N3 Cd2 N3 N2 93(54) 3_665 . . . ?
O3 Cd2 N3 N4 35.5(11) 4_576 . . . ?
O3 Cd2 N3 N4 -144.5(11) 2_644 . . . ?
O1 Cd2 N3 N4 127.8(11) . . . . ?
O1 Cd2 N3 N4 -52.2(11) 3_665 . . . ?
N3 Cd2 N3 N4 -82(60) 3_665 . . . ?
N2 N3 N4 C6 -1.4(14) . . . . ?
Cd2 N3 N4 C6 173.6(9) . . . . ?
N1 C6 N4 N3 0.0(14) . . . . ?
C3 C6 N4 N3 177.9(11) . . . . ?
C2 C1 N5 C5 -2(2) . . . . ?
C2 C1 N5 Cd1 175.0(10) . . . 2_745 ?
C4 C5 N5 C1 1(2) . . . . ?
C4 C5 N5 Cd1 -175.8(12) . . . 2_745 ?
O2 C12 O1 Cd2 -122.5(11) . . . . ?
C7 C12 O1 Cd2 54.8(15) . . . . ?
O2 C12 O1 Cd1 -11.5(11) . . . . ?
C7 C12 O1 Cd1 165.8(10) . . . . ?
O3 Cd2 O1 C12 -126.3(11) 4_576 . . . ?
O3 Cd2 O1 C12 53.7(11) 2_644 . . . ?
O1 Cd2 O1 C12 109(100) 3_665 . . . ?
N3 Cd2 O1 C12 -30.3(11) 3_665 . . . ?
N3 Cd2 O1 C12 149.7(11) . . . . ?
O3 Cd2 O1 Cd1 128.7(3) 4_576 . . . ?
O3 Cd2 O1 Cd1 -51.3(3) 2_644 . . . ?
O1 Cd2 O1 Cd1 4(100) 3_665 . . . ?
N3 Cd2 O1 Cd1 -135.3(3) 3_665 . . . ?
N3 Cd2 O1 Cd1 44.7(3) . . . . ?
O4 Cd1 O1 C12 -79.2(7) 2_644 . . . ?
N5 Cd1 O1 C12 104.2(7) 2_755 . . . ?
O2 Cd1 O1 C12 6.6(6) . . . . ?
N1 Cd1 O1 C12 4.4(14) 3_765 . . . ?
N2 Cd1 O1 C12 -171.9(7) . . . . ?
O4 Cd1 O1 Cd2 58.5(4) 2_644 . . . ?
N5 Cd1 O1 Cd2 -118.1(4) 2_755 . . . ?
O2 Cd1 O1 Cd2 144.3(5) . . . . ?
N1 Cd1 O1 Cd2 142.1(9) 3_765 . . . ?
N2 Cd1 O1 Cd2 -34.2(3) . . . . ?
O1 C12 O2 Cd1 12.0(12) . . . . ?
C7 C12 O2 Cd1 -165.3(9) . . . . ?
O4 Cd1 O2 C12 87.2(7) 2_644 . . . ?
N5 Cd1 O2 C12 -94.3(7) 2_755 . . . ?
N1 Cd1 O2 C12 172.7(7) 3_765 . . . ?
N2 Cd1 O2 C12 -4.2(10) . . . . ?
O1 Cd1 O2 C12 -6.7(6) . . . . ?
O4 C13 O3 Cd2 25(2) . . . 2_654 ?
C32 C13 O3 Cd2 -154.6(10) . . . 2_654 ?
O3 C13 O4 Cd1 -13(2) . . . 2_654 ?
C32 C13 O4 Cd1 166.2(8) . . . 2_654 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.230
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.227

#===END