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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Changwen Hu'
_publ_contact_author_email       CWHU@BIT.EDU.CN

_publ_section_title              
;
Structural Variability of Cd(II) and Co(II) Mixed-ligand
Coordination Polymers: Effect of Ligand Isomerism and Metal-to-Ligand Ratio
;
loop_
_publ_author_name
'Changwen Hu'
'Ying Nan Chi'
'Fengyun Cui'
'Zhan-Qang Han'
;
Kun-Lin Huang
;
'Yan-Qing Xu'

# Attachment 'compound1-7.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 727490'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H33 Cd2 N10 O9.50'
_chemical_formula_weight         982.52

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   12.5784(14)
_cell_length_b                   10.1347(13)
_cell_length_c                   15.213(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.987(2)
_cell_angle_gamma                90.00
_cell_volume                     1920.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4510
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.21

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             982
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9821
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3380
_reflns_number_gt                2384
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+14.2722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3380
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.13156(4) 0.25162(5) 0.18452(3) 0.03372(19) Uani 1 1 d . . .
N1 N 0.2929(4) 0.1660(6) 0.2611(3) 0.0357(13) Uani 1 1 d . . .
N2 N 0.3739(5) 0.3685(6) 0.2953(5) 0.064(2) Uani 1 1 d . . .
H2A H 0.4260 0.4153 0.3213 0.076 Uiso 1 1 calc R . .
H2B H 0.3193 0.4062 0.2652 0.076 Uiso 1 1 calc R . .
N3 N 0.4655(4) 0.1858(7) 0.3500(4) 0.0428(14) Uani 1 1 d . . .
N4 N 0.1230(4) 0.0248(6) 0.1826(3) 0.0359(13) Uani 1 1 d . . .
N5 N 0.5745(5) -0.1329(7) 0.4152(5) 0.0568(18) Uani 1 1 d . . .
O1 O 0.1213(5) 0.2979(7) 0.0397(4) 0.0633(16) Uani 1 1 d . . .
O2 O 0.2518(5) 0.4197(7) 0.1039(4) 0.0707(17) Uani 1 1 d . . .
O5 O 0.4591(10) 0.5131(15) 0.0924(11) 0.103(6) Uani 0.50 1 d P . .
H5A H 0.3957 0.4834 0.0918 0.123 Uiso 0.50 1 d PR . .
H5B H 0.4768 0.5039 0.0408 0.123 Uiso 0.50 1 d PR . .
O6 O 0.5000 0.670(4) 0.2500 0.176(14) Uani 0.50 2 d SP . .
H6A H 0.4768 0.6734 0.1948 0.211 Uiso 0.25 1 d PR . .
H6B H 0.5174 0.5907 0.2623 0.211 Uiso 0.25 1 d PR . .
C3 C 0.1952(6) 0.4522(8) -0.0518(5) 0.053(2) Uani 1 1 d . . .
H3A H 0.2610 0.5031 -0.0488 0.064 Uiso 1 1 calc R . .
H3B H 0.1958 0.3857 -0.0975 0.064 Uiso 1 1 calc R . .
C4 C 0.1894(8) 0.3861(10) 0.0372(6) 0.063(2) Uani 1 1 d . . .
C5 C 0.3776(5) 0.2378(7) 0.3017(5) 0.0417(16) Uani 1 1 d . . .
C6 C 0.4700(5) 0.0544(7) 0.3568(4) 0.0387(16) Uani 1 1 d . . .
C7 C 0.3881(5) -0.0267(7) 0.3171(4) 0.0397(16) Uani 1 1 d . . .
H7 H 0.3926 -0.1180 0.3221 0.048 Uiso 1 1 calc R . .
C8 C 0.2997(5) 0.0335(7) 0.2699(4) 0.0343(14) Uani 1 1 d . . .
C9 C 0.2068(5) -0.0436(7) 0.2245(4) 0.0342(14) Uani 1 1 d . . .
C10 C 0.2062(6) -0.1816(8) 0.2247(5) 0.0512(19) Uani 1 1 d . . .
H10 H 0.2634 -0.2286 0.2551 0.061 Uiso 1 1 calc R . .
C11 C 0.1197(7) -0.2466(8) 0.1794(6) 0.061(2) Uani 1 1 d . . .
H11 H 0.1178 -0.3384 0.1794 0.073 Uiso 1 1 calc R . .
C12 C 0.0362(7) -0.1767(8) 0.1342(6) 0.059(2) Uani 1 1 d . . .
H12 H -0.0217 -0.2196 0.1015 0.070 Uiso 1 1 calc R . .
C13 C 0.0406(6) -0.0416(8) 0.1385(5) 0.0491(18) Uani 1 1 d . . .
H13 H -0.0168 0.0062 0.1091 0.059 Uiso 1 1 calc R . .
C14 C 0.5688(5) -0.0009(8) 0.4097(4) 0.0414(17) Uani 1 1 d . . .
C15 C 0.6477(5) 0.0808(9) 0.4512(5) 0.0470(18) Uani 1 1 d . . .
H15 H 0.6406 0.1719 0.4463 0.056 Uiso 1 1 calc R . .
C16 C 0.7377(6) 0.0253(9) 0.5003(5) 0.056(2) Uani 1 1 d . . .
H16 H 0.7926 0.0785 0.5282 0.067 Uiso 1 1 calc R . .
C17 C 0.7441(6) -0.1089(9) 0.5070(5) 0.056(2) Uani 1 1 d . . .
H17 H 0.8031 -0.1488 0.5402 0.068 Uiso 1 1 calc R . .
C18 C 0.6615(7) -0.1846(10) 0.4633(6) 0.064(2) Uani 1 1 d . . .
H18 H 0.6669 -0.2759 0.4677 0.077 Uiso 1 1 calc R . .
O3A O 0.1365(4) 0.5692(5) -0.2242(3) 0.0486(12) Uani 1 1 d . . .
O4A O 0.0627(4) 0.7359(5) -0.1610(3) 0.0428(11) Uani 1 1 d . . .
C1A C 0.1001(5) 0.6201(7) -0.1594(5) 0.0419(17) Uani 1 1 d . . .
C2A C 0.1005(7) 0.5409(9) -0.0743(5) 0.057(2) Uani 1 1 d . . .
H2CA H 0.0979 0.6019 -0.0255 0.069 Uiso 1 1 calc R . .
H2DA H 0.0358 0.4877 -0.0797 0.069 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.238(6) . ?
Cd1 O3A 2.281(5) 4_566 ?
Cd1 N4 2.301(6) . ?
Cd1 N1 2.361(5) . ?
Cd1 O4A 2.424(5) 3_565 ?
Cd1 O4A 2.618(5) 4_566 ?
Cd1 O2 2.685(7) . ?
N1 C8 1.351(9) . ?
N1 C5 1.365(8) . ?
N2 C5 1.328(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C6 1.336(10) . ?
N3 C5 1.346(9) . ?
N4 C13 1.336(9) . ?
N4 C9 1.346(8) . ?
N5 C18 1.335(11) . ?
N5 C14 1.342(10) . ?
O1 C4 1.243(11) . ?
O2 C4 1.241(10) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8502 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8500 . ?
C3 C2A 1.494(12) . ?
C3 C4 1.522(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.389(9) . ?
C6 C14 1.492(9) . ?
C7 C8 1.379(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.493(9) . ?
C9 C10 1.399(10) . ?
C10 C11 1.373(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.376(10) . ?
C15 C16 1.387(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O3A C1A 1.255(8) . ?
O3A Cd1 2.281(5) 4_565 ?
O4A C1A 1.263(8) . ?
O4A Cd1 2.424(5) 3_565 ?
O4A Cd1 2.618(5) 4_565 ?
C1A C2A 1.522(11) . ?
C2A H2CA 0.9700 . ?
C2A H2DA 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O3A 115.2(2) . 4_566 ?
O1 Cd1 N4 101.6(2) . . ?
O3A Cd1 N4 143.11(18) 4_566 . ?
O1 Cd1 N1 119.4(2) . . ?
O3A Cd1 N1 92.47(18) 4_566 . ?
N4 Cd1 N1 71.02(18) . . ?
O1 Cd1 O4A 85.7(2) . 3_565 ?
O3A Cd1 O4A 89.43(17) 4_566 3_565 ?
N4 Cd1 O4A 90.33(17) . 3_565 ?
N1 Cd1 O4A 150.71(18) . 3_565 ?
O1 Cd1 O4A 153.15(19) . 4_566 ?
O3A Cd1 O4A 53.10(17) 4_566 4_566 ?
N4 Cd1 O4A 92.22(17) . 4_566 ?
N1 Cd1 O4A 86.75(17) . 4_566 ?
O4A Cd1 O4A 71.19(18) 3_565 4_566 ?
O1 Cd1 O2 51.4(2) . . ?
O3A Cd1 O2 78.67(18) 4_566 . ?
N4 Cd1 O2 131.04(19) . . ?
N1 Cd1 O2 87.63(19) . . ?
O4A Cd1 O2 121.32(18) 3_565 . ?
O4A Cd1 O2 131.06(16) 4_566 . ?
C8 N1 C5 116.8(6) . . ?
C8 N1 Cd1 116.9(4) . . ?
C5 N1 Cd1 126.2(4) . . ?
C5 N2 H2A 120.0 . . ?
C5 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 N3 C5 117.1(6) . . ?
C13 N4 C9 118.7(6) . . ?
C13 N4 Cd1 122.8(5) . . ?
C9 N4 Cd1 118.5(4) . . ?
C18 N5 C14 117.3(7) . . ?
C4 O1 Cd1 103.6(5) . . ?
C4 O2 Cd1 82.3(6) . . ?
H5A O5 H5B 108.5 . . ?
H6A O6 H6B 107.2 . . ?
C2A C3 C4 109.5(7) . . ?
C2A C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2A C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 O1 122.2(9) . . ?
O2 C4 C3 120.2(9) . . ?
O1 C4 C3 117.6(7) . . ?
N2 C5 N3 116.6(7) . . ?
N2 C5 N1 118.7(6) . . ?
N3 C5 N1 124.6(7) . . ?
N3 C6 C7 122.3(6) . . ?
N3 C6 C14 116.1(6) . . ?
C7 C6 C14 121.6(7) . . ?
C8 C7 C6 117.4(7) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
N1 C8 C7 121.8(6) . . ?
N1 C8 C9 116.1(6) . . ?
C7 C8 C9 122.1(6) . . ?
N4 C9 C10 120.8(6) . . ?
N4 C9 C8 117.4(6) . . ?
C10 C9 C8 121.8(6) . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.2(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 118.0(8) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N4 C13 C12 123.4(7) . . ?
N4 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N5 C14 C15 122.8(7) . . ?
N5 C14 C6 116.3(6) . . ?
C15 C14 C6 120.9(7) . . ?
C14 C15 C16 119.1(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 118.9(9) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N5 C18 C17 123.3(9) . . ?
N5 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C1A O3A Cd1 99.8(5) . 4_565 ?
C1A O4A Cd1 114.6(4) . 3_565 ?
C1A O4A Cd1 83.9(4) . 4_565 ?
Cd1 O4A Cd1 108.51(18) 3_565 4_565 ?
O3A C1A O4A 122.8(7) . . ?
O3A C1A C2A 119.6(7) . . ?
O4A C1A C2A 117.6(6) . . ?
C3 C2A C1A 114.9(7) . . ?
C3 C2A H2CA 108.5 . . ?
C1A C2A H2CA 108.5 . . ?
C3 C2A H2DA 108.5 . . ?
C1A C2A H2DA 108.5 . . ?
H2CA C2A H2DA 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.128
#===END

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 727491'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H25 Co N5 O6'
_chemical_formula_weight         514.40

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.5794(9)
_cell_length_b                   11.4726(10)
_cell_length_c                   11.6041(10)
_cell_angle_alpha                79.9820(10)
_cell_angle_beta                 66.8180(10)
_cell_angle_gamma                76.1320(10)
_cell_volume                     1133.62(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4364
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.16

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             534
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6056
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3962
_reflns_number_gt                3611
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.4559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3962
_refine_ls_number_parameters     326
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.011
_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
Co1 Co 0.56602(3) 0.72176(2) 0.71810(2) 0.03089(9) Uani 1 1 d . . .
N1 N 0.64377(17) 0.67507(13) 0.87370(14) 0.0313(3) Uani 1 1 d . . .
N2 N 0.72115(19) 0.71242(15) 1.03431(15) 0.0396(4) Uani 1 1 d . . .
N3 N 0.6131(2) 0.86790(15) 0.92433(17) 0.0478(4) Uani 1 1 d . . .
H3A H 0.6208 0.9169 0.9689 0.057 Uiso 1 1 calc R . .
H3B H 0.5742 0.8952 0.8673 0.057 Uiso 1 1 calc R . .
N4 N 0.60687(18) 0.53489(14) 0.73397(14) 0.0337(3) Uani 1 1 d . . .
N5 N 0.8789(2) 0.43450(17) 1.17360(18) 0.0517(5) Uani 1 1 d . . .
O1 O 0.79445(16) 0.74708(12) 0.58764(13) 0.0433(3) Uani 1 1 d . A .
O2 O 0.62083(15) 0.90250(12) 0.66799(13) 0.0411(3) Uani 1 1 d . A .
O3 O 0.34870(15) 0.77075(12) 0.84309(12) 0.0391(3) Uani 1 1 d . . .
O4 O 0.23676(18) 0.87301(15) 0.71024(14) 0.0544(4) Uani 1 1 d . . .
O5 O 0.49142(16) 0.74382(13) 0.56394(13) 0.0426(3) Uani 1 1 d . . .
H23 H 0.4011 0.7824 0.6038 0.051 Uiso 1 1 d R . .
H24 H 0.5417 0.7874 0.5019 0.051 Uiso 1 1 d R . .
O6 O 0.6110(2) 0.90755(15) 0.36104(16) 0.0655(5) Uani 1 1 d . . .
H25 H 0.5349 0.9529 0.3485 0.079 Uiso 1 1 d R . .
H26 H 0.6740 0.9505 0.3555 0.079 Uiso 1 1 d R . .
C1 C 0.6619(2) 0.74820(17) 0.94382(18) 0.0352(4) Uani 1 1 d . . .
C2 C 0.7606(2) 0.59423(18) 1.05912(18) 0.0376(4) Uani 1 1 d . . .
C3 C 0.7396(2) 0.51057(18) 0.99616(18) 0.0375(4) Uani 1 1 d . . .
H3 H 0.7637 0.4281 1.0166 0.045 Uiso 1 1 calc R . .
C4 C 0.6819(2) 0.55524(16) 0.90281(16) 0.0317(4) Uani 1 1 d . . .
C5 C 0.6550(2) 0.47686(16) 0.82696(17) 0.0324(4) Uani 1 1 d . . .
C6 C 0.6735(2) 0.35296(18) 0.8518(2) 0.0430(5) Uani 1 1 d . . .
H6 H 0.7059 0.3146 0.9170 0.052 Uiso 1 1 calc R . .
C7 C 0.6433(3) 0.2872(2) 0.7782(2) 0.0522(6) Uani 1 1 d . . .
H7 H 0.6533 0.2039 0.7941 0.063 Uiso 1 1 calc R . .
C8 C 0.5981(3) 0.3461(2) 0.6810(2) 0.0528(6) Uani 1 1 d . . .
H8 H 0.5800 0.3031 0.6290 0.063 Uiso 1 1 calc R . .
C9 C 0.5802(3) 0.46942(19) 0.66229(19) 0.0445(5) Uani 1 1 d . . .
H9 H 0.5484 0.5091 0.5973 0.053 Uiso 1 1 calc R . .
C10 C 0.8251(2) 0.55341(19) 1.16019(19) 0.0414(5) Uani 1 1 d . . .
C11 C 0.8267(3) 0.6338(2) 1.2351(2) 0.0567(6) Uani 1 1 d . . .
H11 H 0.7889 0.7157 1.2229 0.068 Uiso 1 1 calc R . .
C12 C 0.8859(3) 0.5901(3) 1.3288(2) 0.0677(7) Uani 1 1 d . . .
H12 H 0.8880 0.6422 1.3810 0.081 Uiso 1 1 calc R . .
C13 C 0.9413(3) 0.4690(3) 1.3436(2) 0.0632(7) Uani 1 1 d . . .
H13 H 0.9814 0.4372 1.4060 0.076 Uiso 1 1 calc R . .
C14 C 0.9362(3) 0.3954(2) 1.2642(2) 0.0604(6) Uani 1 1 d . . .
H14 H 0.9750 0.3135 1.2743 0.073 Uiso 1 1 calc R . .
C15 C 0.7566(2) 0.85785(18) 0.59658(18) 0.0363(4) Uani 1 1 d . . .
C16 C 0.8705(2) 0.94068(19) 0.52382(19) 0.0418(5) Uani 0.50 1 d P A 1
H16 H 0.8637 0.9606 0.4403 0.050 Uiso 0.50 1 calc PR A 1
C17 C 1.0413(6) 0.8684(5) 0.5027(8) 0.0395(15) Uani 0.498(13) 1 d P . 1
H17A H 1.0515 0.8420 0.5835 0.047 Uiso 0.498(13) 1 calc PR . 1
H17B H 1.0609 0.7974 0.4598 0.047 Uiso 0.498(13) 1 calc PR . 1
C18 C 0.8405(6) 1.0529(5) 0.5752(7) 0.0375(14) Uani 0.502(13) 1 d P . 1
H18A H 0.8407 1.0369 0.6600 0.045 Uiso 0.502(13) 1 calc PR . 1
H18B H 0.7383 1.0965 0.5803 0.045 Uiso 0.502(13) 1 calc PR . 1
C16' C 0.8705(2) 0.94068(19) 0.52382(19) 0.0418(5) Uani 0.50 1 d P A 2
H16' H 0.8232 0.9978 0.4701 0.050 Uiso 0.50 1 calc PR A 2
C17' C 1.0155(10) 0.8914(8) 0.4448(10) 0.073(3) Uani 0.502(13) 1 d PU . 2
H17C H 1.0051 0.8539 0.3805 0.088 Uiso 0.502(13) 1 calc PR . 2
H17D H 1.0632 0.8286 0.4927 0.088 Uiso 0.502(13) 1 calc PR . 2
C18' C 0.8769(13) 1.0168(10) 0.6199(9) 0.074(3) Uani 0.498(13) 1 d PU . 2
H18C H 0.7735 1.0593 0.6647 0.089 Uiso 0.498(13) 1 calc PR . 2
H18D H 0.9132 0.9632 0.6810 0.089 Uiso 0.498(13) 1 calc PR . 2
C19 C 0.2391(2) 0.84276(18) 0.81841(19) 0.0382(4) Uani 1 1 d . . .
C20 C 0.1057(2) 0.89702(19) 0.9305(2) 0.0418(5) Uani 1 1 d . . .
H20 H 0.0724 0.8308 0.9941 0.050 Uiso 1 1 calc R . .
C21 C -0.0330(2) 0.9655(2) 0.8989(2) 0.0534(6) Uani 1 1 d . . .
H21A H -0.0717 0.9109 0.8688 0.064 Uiso 1 1 calc R . .
H21B H -0.0012 1.0283 0.8319 0.064 Uiso 1 1 calc R . .
C22 C -0.1625(2) 1.0222(2) 1.0129(2) 0.0493(5) Uani 1 1 d . . .
H22A H -0.2460 1.0694 0.9876 0.059 Uiso 1 1 calc R . .
H22B H -0.2028 0.9590 1.0761 0.059 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.0246(13) . ?
Co1 N4 2.0737(16) . ?
Co1 O5 2.1300(13) . ?
Co1 N1 2.1524(15) . ?
Co1 O1 2.1698(14) . ?
Co1 O2 2.1853(13) . ?
N1 C1 1.347(2) . ?
N1 C4 1.354(2) . ?
N2 C2 1.330(3) . ?
N2 C1 1.342(2) . ?
N3 C1 1.350(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C9 1.341(2) . ?
N4 C5 1.347(2) . ?
N5 C14 1.335(3) . ?
N5 C10 1.343(3) . ?
O1 C15 1.246(2) . ?
O2 C15 1.273(2) . ?
O3 C19 1.267(2) . ?
O4 C19 1.250(2) . ?
O5 H23 0.8548 . ?
O5 H24 0.8474 . ?
O6 H25 0.8362 . ?
O6 H26 0.8437 . ?
C2 C3 1.395(3) . ?
C2 C10 1.490(3) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.489(3) . ?
C5 C6 1.383(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.516(3) . ?
C16 C18 1.432(6) . ?
C16 C17 1.591(5) . ?
C16 H16 0.9800 . ?
C17 C18 1.521(8) 2_776 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C17 1.521(8) 2_776 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17' C18' 1.540(9) 2_776 ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C17' 1.540(9) 2_776 ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19 C20 1.517(3) . ?
C20 C21 1.516(3) . ?
C20 C22 1.523(3) 2_577 ?
C20 H20 0.9800 . ?
C21 C22 1.527(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C20 1.523(3) 2_577 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 N4 104.91(6) . . ?
O3 Co1 O5 93.19(5) . . ?
N4 Co1 O5 95.36(6) . . ?
O3 Co1 N1 88.40(5) . . ?
N4 Co1 N1 77.30(6) . . ?
O5 Co1 N1 172.66(5) . . ?
O3 Co1 O1 156.31(6) . . ?
N4 Co1 O1 98.22(6) . . ?
O5 Co1 O1 89.64(6) . . ?
N1 Co1 O1 91.78(6) . . ?
O3 Co1 O2 96.39(5) . . ?
N4 Co1 O2 157.63(6) . . ?
O5 Co1 O2 90.13(5) . . ?
N1 Co1 O2 96.82(5) . . ?
O1 Co1 O2 60.06(5) . . ?
C1 N1 C4 116.15(15) . . ?
C1 N1 Co1 129.04(12) . . ?
C4 N1 Co1 114.79(12) . . ?
C2 N2 C1 116.77(16) . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C9 N4 C5 118.48(16) . . ?
C9 N4 Co1 124.06(13) . . ?
C5 N4 Co1 117.35(12) . . ?
C14 N5 C10 116.8(2) . . ?
C15 O1 Co1 90.76(11) . . ?
C15 O2 Co1 89.34(11) . . ?
C19 O3 Co1 125.70(12) . . ?
Co1 O5 H23 94.3 . . ?
Co1 O5 H24 112.5 . . ?
H23 O5 H24 111.3 . . ?
H25 O6 H26 108.1 . . ?
N2 C1 N1 125.69(17) . . ?
N2 C1 N3 116.59(17) . . ?
N1 C1 N3 117.70(16) . . ?
N2 C2 C3 122.12(17) . . ?
N2 C2 C10 117.25(18) . . ?
C3 C2 C10 120.61(18) . . ?
C4 C3 C2 117.12(18) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
N1 C4 C3 122.04(17) . . ?
N1 C4 C5 114.87(15) . . ?
C3 C4 C5 123.08(17) . . ?
N4 C5 C6 121.83(17) . . ?
N4 C5 C4 115.53(15) . . ?
C6 C5 C4 122.62(17) . . ?
C7 C6 C5 118.86(19) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N4 C9 C8 122.63(19) . . ?
N4 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N5 C10 C11 123.07(19) . . ?
N5 C10 C2 115.61(18) . . ?
C11 C10 C2 121.32(19) . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N5 C14 C13 124.0(2) . . ?
N5 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
O1 C15 O2 119.84(17) . . ?
O1 C15 C16 120.88(18) . . ?
O2 C15 C16 119.28(18) . . ?
C18 C16 C15 115.6(3) . . ?
C18 C16 C17 111.9(4) . . ?
C15 C16 C17 109.2(2) . . ?
C18 C16 H16 106.5 . . ?
C15 C16 H16 106.5 . . ?
C17 C16 H16 106.5 . . ?
C18 C17 C16 110.7(4) 2_776 . ?
C18 C17 H17A 109.5 2_776 . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 2_776 . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C16 C18 C17 112.8(5) . 2_776 ?
C16 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 2_776 . ?
C16 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 2_776 . ?
H18A C18 H18B 107.8 . . ?
C18' C17' H17C 108.8 2_776 . ?
C18' C17' H17D 108.8 2_776 . ?
H17C C17' H17D 107.7 . . ?
C17' C18' H18C 109.2 2_776 . ?
C17' C18' H18D 109.2 2_776 . ?
H18C C18' H18D 107.9 . . ?
O4 C19 O3 124.67(18) . . ?
O4 C19 C20 119.52(17) . . ?
O3 C19 C20 115.78(17) . . ?
C21 C20 C19 113.41(17) . . ?
C21 C20 C22 110.77(18) . 2_577 ?
C19 C20 C22 109.26(17) . 2_577 ?
C21 C20 H20 107.7 . . ?
C19 C20 H20 107.7 . . ?
C22 C20 H20 107.7 2_577 . ?
C20 C21 C22 111.82(18) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C20 C22 C21 111.63(18) 2_577 . ?
C20 C22 H22A 109.3 2_577 . ?
C21 C22 H22A 109.3 . . ?
C20 C22 H22B 109.3 2_577 . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.042
#===END

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 727492'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Cd N5 O7'
_chemical_formula_weight         531.81

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'
Cd Cd -0.8075 1.2024 '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   P2(1)/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                   11.649(11)
_cell_length_b                   21.52(2)
_cell_length_c                   8.848(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.956(14)
_cell_angle_gamma                90.00
_cell_volume                     2085(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4762
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10475
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3668
_reflns_number_gt                2874
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3668
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.23610(2) 0.409246(10) 0.72093(3) 0.03140(10) Uani 1 1 d . . .
N1 N 0.3605(2) 0.35421(11) 0.9459(3) 0.0301(6) Uani 1 1 d . . .
N2 N 0.5278(2) 0.34748(12) 1.1949(3) 0.0383(7) Uani 1 1 d . . .
N3 N 0.4548(3) 0.44173(12) 1.0828(4) 0.0541(9) Uani 1 1 d . . .
H3A H 0.4055 0.4642 1.0083 0.065 Uiso 1 1 calc R . .
H3B H 0.5092 0.4591 1.1632 0.065 Uiso 1 1 calc R . .
N4 N 0.1865(2) 0.30387(12) 0.6894(3) 0.0325(6) Uani 1 1 d . . .
N5 N 0.7822(3) 0.18866(16) 1.5737(4) 0.0573(9) Uani 1 1 d . . .
O1 O 0.3752(2) 0.39124(10) 0.5778(3) 0.0507(7) Uani 1 1 d . . .
O2 O 0.3735(2) 0.48302(11) 0.6782(3) 0.0458(6) Uani 1 1 d . . .
O3 O 0.0655(2) 0.42144(12) 0.8354(3) 0.0516(7) Uani 1 1 d . . .
O4 O 0.2079(2) 0.49221(12) 0.8732(3) 0.0557(7) Uani 1 1 d . . .
O5 O 0.1042(2) 0.43820(14) 0.4742(3) 0.0700(9) Uani 1 1 d . . .
H19 H 0.0305 0.4288 0.4269 0.105 Uiso 1 1 d R . .
H20 H 0.1169 0.4719 0.4340 0.105 Uiso 1 1 d R . .
O6 O 0.8651(3) 0.40184(11) 0.3229(3) 0.0639(8) Uani 1 1 d . . .
H21 H 0.8327 0.4321 0.2636 0.096 Uiso 1 1 d R . .
H22 H 0.8631 0.3711 0.2644 0.096 Uiso 1 1 d R . .
O7 O 0.1694(3) 0.55583(16) 0.3882(4) 0.0935(11) Uani 1 1 d . . .
H23 H 0.1205 0.5799 0.3171 0.140 Uiso 1 1 d R . .
H24 H 0.1737 0.5728 0.4774 0.140 Uiso 1 1 d R . .
C1 C 0.4469(3) 0.37991(15) 1.0738(4) 0.0356(8) Uani 1 1 d . . .
C2 C 0.5207(3) 0.28598(14) 1.1843(4) 0.0317(7) Uani 1 1 d . . .
C3 C 0.4332(3) 0.25544(14) 1.0589(4) 0.0336(8) Uani 1 1 d . . .
H3 H 0.4281 0.2123 1.0550 0.040 Uiso 1 1 calc R . .
C4 C 0.3540(3) 0.29203(13) 0.9401(4) 0.0290(7) Uani 1 1 d . . .
C5 C 0.2568(3) 0.26363(14) 0.7983(4) 0.0305(7) Uani 1 1 d . . .
C6 C 0.2391(3) 0.20019(15) 0.7831(4) 0.0414(9) Uani 1 1 d . . .
H6 H 0.2880 0.1734 0.8611 0.050 Uiso 1 1 calc R . .
C7 C 0.1483(3) 0.17735(17) 0.6512(4) 0.0488(10) Uani 1 1 d . . .
H7 H 0.1360 0.1347 0.6376 0.059 Uiso 1 1 calc R . .
C8 C 0.0760(3) 0.21769(17) 0.5396(4) 0.0488(10) Uani 1 1 d . . .
H8 H 0.0136 0.2030 0.4499 0.059 Uiso 1 1 calc R . .
C9 C 0.0972(3) 0.28031(16) 0.5624(4) 0.0445(9) Uani 1 1 d . . .
H9 H 0.0475 0.3076 0.4865 0.053 Uiso 1 1 calc R . .
C10 C 0.7770(3) 0.25055(19) 1.5665(5) 0.0547(11) Uani 1 1 d . . .
H10 H 0.8323 0.2729 1.6496 0.066 Uiso 1 1 calc R . .
C11 C 0.6948(3) 0.28308(17) 1.4438(4) 0.0457(9) Uani 1 1 d . . .
H11 H 0.6947 0.3263 1.4451 0.055 Uiso 1 1 calc R . .
C12 C 0.6121(3) 0.25106(15) 1.3183(4) 0.0354(8) Uani 1 1 d . . .
C13 C 0.6172(3) 0.18734(16) 1.3238(4) 0.0467(9) Uani 1 1 d . . .
H13 H 0.5635 0.1639 1.2416 0.056 Uiso 1 1 calc R . .
C14 C 0.7026(4) 0.15847(18) 1.4521(5) 0.0558(11) Uani 1 1 d . . .
H14 H 0.7045 0.1153 1.4537 0.067 Uiso 1 1 calc R . .
C15 C 0.4115(3) 0.44608(15) 0.5977(4) 0.0359(8) Uani 1 1 d . . .
C16 C 0.5039(4) 0.46684(16) 0.5242(5) 0.0570(11) Uani 1 1 d . . .
H16A H 0.5849 0.4591 0.6008 0.068 Uiso 1 1 calc R . .
H16B H 0.4945 0.4414 0.4302 0.068 Uiso 1 1 calc R . .
C17 C 0.0587(3) 0.51133(18) 0.9939(5) 0.0533(10) Uani 1 1 d . . .
H17A H 0.1181 0.5143 1.1016 0.064 Uiso 1 1 calc R . .
H17B H 0.0459 0.5529 0.9490 0.064 Uiso 1 1 calc R . .
C18 C 0.1128(3) 0.47185(17) 0.8934(4) 0.0397(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.286(3) . ?
Cd1 O4 2.327(3) . ?
Cd1 N4 2.333(3) . ?
Cd1 N1 2.344(3) . ?
Cd1 O2 2.374(3) . ?
Cd1 O1 2.404(3) . ?
Cd1 O3 2.533(3) . ?
N1 C4 1.340(4) . ?
N1 C1 1.350(4) . ?
N2 C2 1.327(4) . ?
N2 C1 1.354(4) . ?
N3 C1 1.334(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C9 1.344(4) . ?
N4 C5 1.345(4) . ?
N5 C14 1.326(5) . ?
N5 C10 1.334(5) . ?
O1 C15 1.246(4) . ?
O2 C15 1.245(4) . ?
O3 C18 1.245(4) . ?
O4 C18 1.259(4) . ?
O5 H19 0.8417 . ?
O5 H20 0.8430 . ?
O6 H21 0.8406 . ?
O6 H22 0.8352 . ?
O7 H23 0.8628 . ?
O7 H24 0.8559 . ?
C2 C3 1.389(4) . ?
C2 C12 1.497(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.503(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.372(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(5) . ?
C13 C14 1.376(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.503(5) . ?
C16 C16 1.484(7) 3_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C17 1.491(7) 3_567 ?
C17 C18 1.514(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O4 99.34(12) . . ?
O5 Cd1 N4 95.31(10) . . ?
O4 Cd1 N4 137.44(10) . . ?
O5 Cd1 N1 165.43(10) . . ?
O4 Cd1 N1 93.68(11) . . ?
N4 Cd1 N1 70.53(9) . . ?
O5 Cd1 O2 86.30(11) . . ?
O4 Cd1 O2 79.36(11) . . ?
N4 Cd1 O2 141.62(9) . . ?
N1 Cd1 O2 102.60(10) . . ?
O5 Cd1 O1 83.95(13) . . ?
O4 Cd1 O1 133.06(9) . . ?
N4 Cd1 O1 87.97(9) . . ?
N1 Cd1 O1 91.94(11) . . ?
O2 Cd1 O1 53.98(9) . . ?
O5 Cd1 O3 89.45(12) . . ?
O4 Cd1 O3 53.40(9) . . ?
N4 Cd1 O3 87.26(9) . . ?
N1 Cd1 O3 93.13(11) . . ?
O2 Cd1 O3 131.13(9) . . ?
O1 Cd1 O3 171.47(8) . . ?
C4 N1 C1 117.2(3) . . ?
C4 N1 Cd1 117.48(19) . . ?
C1 N1 Cd1 125.0(2) . . ?
C2 N2 C1 116.6(3) . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C9 N4 C5 117.7(3) . . ?
C9 N4 Cd1 123.8(2) . . ?
C5 N4 Cd1 118.3(2) . . ?
C14 N5 C10 116.3(3) . . ?
C15 O1 Cd1 91.7(2) . . ?
C15 O2 Cd1 93.1(2) . . ?
C18 O3 Cd1 87.6(2) . . ?
C18 O4 Cd1 96.9(2) . . ?
Cd1 O5 H19 130.4 . . ?
Cd1 O5 H20 118.7 . . ?
H19 O5 H20 107.0 . . ?
H21 O6 H22 108.3 . . ?
H23 O7 H24 103.4 . . ?
N3 C1 N1 118.3(3) . . ?
N3 C1 N2 116.9(3) . . ?
N1 C1 N2 124.8(3) . . ?
N2 C2 C3 122.6(3) . . ?
N2 C2 C12 115.7(3) . . ?
C3 C2 C12 121.6(3) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
N1 C4 C3 121.7(3) . . ?
N1 C4 C5 117.0(3) . . ?
C3 C4 C5 121.3(3) . . ?
N4 C5 C6 122.2(3) . . ?
N4 C5 C4 115.9(3) . . ?
C6 C5 C4 121.9(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N4 C9 C8 122.8(3) . . ?
N4 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N5 C10 C11 123.8(4) . . ?
N5 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C2 122.7(3) . . ?
C11 C12 C2 119.9(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N5 C14 C13 123.8(4) . . ?
N5 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
O2 C15 O1 121.1(3) . . ?
O2 C15 C16 120.3(3) . . ?
O1 C15 C16 118.6(3) . . ?
C16 C16 C15 115.4(4) 3_666 . ?
C16 C16 H16A 108.4 3_666 . ?
C15 C16 H16A 108.4 . . ?
C16 C16 H16B 108.4 3_666 . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C17 C18 115.8(4) 3_567 . ?
C17 C17 H17A 108.3 3_567 . ?
C18 C17 H17A 108.3 . . ?
C17 C17 H17B 108.3 3_567 . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
O3 C18 O4 122.1(3) . . ?
O3 C18 C17 121.1(4) . . ?
O4 C18 C17 116.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.076
#===END

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 727493'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H23 Co N5 O5'
_chemical_formula_weight         496.38

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.073(3)
_cell_length_b                   9.332(3)
_cell_length_c                   22.377(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.215(4)
_cell_angle_gamma                90.00
_cell_volume                     2100.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3531
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8326
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10577
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3697
_reflns_number_gt                2725
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0312P)²+1.3514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3697
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Co1 Co 0.85828(3) 0.53451(4) 0.336160(16) 0.02944(13) Uani 1 1 d . . .
N1 N 0.8224(2) 0.6612(2) 0.41215(9) 0.0265(5) Uani 1 1 d . . .
N2 N 0.6939(2) 0.8127(2) 0.47324(10) 0.0306(5) Uani 1 1 d . . .
N3 N 0.5961(2) 0.6892(3) 0.39462(10) 0.0408(7) Uani 1 1 d . . .
H3A H 0.5212 0.7256 0.4036 0.049 Uiso 1 1 calc R . .
H3B H 0.5994 0.6317 0.3647 0.049 Uiso 1 1 calc R . .
N4 N 1.0445(2) 0.5294(2) 0.38509(9) 0.0294(5) Uani 1 1 d . . .
N5 N 0.6652(2) 1.1444(3) 0.59538(11) 0.0381(6) Uani 1 1 d . . .
O1 O 0.8740(2) 0.3030(2) 0.28988(10) 0.0508(6) Uani 1 1 d . . .
O2 O 0.7957(2) 0.3495(2) 0.37613(9) 0.0481(6) Uani 1 1 d . . .
O3 O 0.32215(17) 0.0543(2) 0.21156(8) 0.0366(5) Uani 1 1 d . . .
O4 O 0.2824(2) 0.2070(2) 0.28499(10) 0.0498(6) Uani 1 1 d . . .
O5 O 0.9365(2) 0.6711(3) 0.27619(9) 0.0560(7) Uani 1 1 d . . .
H1 H 0.8761 0.6963 0.2502 0.084 Uiso 1 1 d R . .
H2 H 1.0100 0.6946 0.2620 0.084 Uiso 1 1 d R . .
C1 C 0.7067(3) 0.7220(3) 0.42710(12) 0.0288(6) Uani 1 1 d . . .
C2 C 0.8033(3) 0.8442(3) 0.50670(12) 0.0290(6) Uani 1 1 d . . .
C3 C 0.9253(3) 0.7799(3) 0.49658(12) 0.0323(7) Uani 1 1 d . . .
H3 H 1.0007 0.7996 0.5211 0.039 Uiso 1 1 calc R . .
C4 C 0.9304(3) 0.6869(3) 0.44933(11) 0.0272(6) Uani 1 1 d . . .
C5 C 1.0528(2) 0.6060(3) 0.43611(12) 0.0268(6) Uani 1 1 d . . .
C6 C 1.1660(3) 0.6058(3) 0.47403(12) 0.0329(7) Uani 1 1 d . . .
H6 H 1.1690 0.6575 0.5096 0.040 Uiso 1 1 calc R . .
C7 C 1.2747(3) 0.5270(3) 0.45798(14) 0.0402(7) Uani 1 1 d . . .
H7 H 1.3526 0.5266 0.4824 0.048 Uiso 1 1 calc R . .
C8 C 1.2670(3) 0.4497(3) 0.40592(14) 0.0413(8) Uani 1 1 d . . .
H8 H 1.3395 0.3966 0.3944 0.050 Uiso 1 1 calc R . .
C9 C 1.1502(3) 0.4517(3) 0.37088(13) 0.0368(7) Uani 1 1 d . . .
H9 H 1.1445 0.3972 0.3360 0.044 Uiso 1 1 calc R . .
C10 C 0.6830(3) 1.0453(3) 0.55378(12) 0.0331(7) Uani 1 1 d . . .
H10 H 0.6203 1.0394 0.5218 0.040 Uiso 1 1 calc R . .
C11 C 0.7893(3) 0.9501(3) 0.55514(11) 0.0291(6) Uani 1 1 d . . .
C12 C 0.8792(3) 0.9582(4) 0.60393(13) 0.0424(8) Uani 1 1 d . . .
H12 H 0.9501 0.8944 0.6077 0.051 Uiso 1 1 calc R . .
C13 C 0.8635(3) 1.0610(4) 0.64688(13) 0.0449(8) Uani 1 1 d . . .
H13 H 0.9244 1.0692 0.6795 0.054 Uiso 1 1 calc R . .
C14 C 0.7570(3) 1.1506(3) 0.64079(13) 0.0403(8) Uani 1 1 d . . .
H14 H 0.7476 1.2202 0.6700 0.048 Uiso 1 1 calc R . .
C15 C 0.8130(3) 0.2631(3) 0.33419(14) 0.0349(7) Uani 1 1 d . . .
C16 C 0.7627(3) 0.1110(3) 0.34064(14) 0.0397(8) Uani 1 1 d . . .
H16 H 0.8349 0.0562 0.3610 0.048 Uiso 1 1 calc R . .
C17 C 0.7304(3) 0.0371(4) 0.28080(16) 0.0541(9) Uani 1 1 d . . .
H17A H 0.8025 0.0537 0.2547 0.065 Uiso 1 1 calc R . .
H17B H 0.7239 -0.0654 0.2873 0.065 Uiso 1 1 calc R . .
C18 C 0.6450(3) 0.1044(3) 0.38035(13) 0.0444(8) Uani 1 1 d . . .
H18A H 0.6309 0.0059 0.3923 0.053 Uiso 1 1 calc R . .
H18B H 0.6649 0.1603 0.4163 0.053 Uiso 1 1 calc R . .
C19 C 0.3538(3) 0.1180(3) 0.26073(12) 0.0310(7) Uani 1 1 d . . .
C20 C 0.4863(3) 0.0774(3) 0.29117(12) 0.0309(7) Uani 1 1 d . . .
H20 H 0.4803 -0.0238 0.3024 0.037 Uiso 1 1 calc R . .
C21 C 0.6010(3) 0.0904(4) 0.25014(13) 0.0436(8) Uani 1 1 d . . .
H21A H 0.6111 0.1899 0.2386 0.052 Uiso 1 1 calc R . .
H21B H 0.5811 0.0350 0.2141 0.052 Uiso 1 1 calc R . .
C22 C 0.5195(3) 0.1610(3) 0.34863(12) 0.0362(7) Uani 1 1 d . . .
H22A H 0.5310 0.2615 0.3391 0.043 Uiso 1 1 calc R . .
H22B H 0.4463 0.1532 0.3749 0.043 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.041(2) . ?
Co1 O2 2.060(2) . ?
Co1 O3 2.0639(18) 2_655 ?
Co1 N4 2.119(2) . ?
Co1 N1 2.119(2) . ?
Co1 O1 2.405(2) . ?
N1 C4 1.354(3) . ?
N1 C1 1.355(3) . ?
N2 C2 1.330(3) . ?
N2 C1 1.347(3) . ?
N3 C1 1.332(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C9 1.342(3) . ?
N4 C5 1.346(3) . ?
N5 C10 1.332(3) . ?
N5 C14 1.336(4) . ?
O1 C15 1.252(3) . ?
O2 C15 1.257(3) . ?
O3 C19 1.275(3) . ?
O3 Co1 2.0639(18) 2_645 ?
O4 C19 1.243(3) . ?
O5 H1 0.8499 . ?
O5 H2 0.8500 . ?
C2 C3 1.398(4) . ?
C2 C11 1.479(4) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.489(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C12 C13 1.373(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.517(4) . ?
C16 C18 1.522(4) . ?
C16 C17 1.525(4) . ?
C16 H16 0.9800 . ?
C17 C21 1.522(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C22 1.510(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.512(4) . ?
C20 C21 1.520(4) . ?
C20 C22 1.525(4) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O2 161.44(9) . . ?
O5 Co1 O3 88.01(8) . 2_655 ?
O2 Co1 O3 91.01(8) . 2_655 ?
O5 Co1 N4 89.46(8) . . ?
O2 Co1 N4 92.30(9) . . ?
O3 Co1 N4 176.16(9) 2_655 . ?
O5 Co1 N1 105.58(10) . . ?
O2 Co1 N1 92.82(9) . . ?
O3 Co1 N1 100.40(8) 2_655 . ?
N4 Co1 N1 77.50(8) . . ?
O5 Co1 O1 103.94(9) . . ?
O2 Co1 O1 57.51(8) . . ?
O3 Co1 O1 86.27(8) 2_655 . ?
N4 Co1 O1 97.15(8) . . ?
N1 Co1 O1 149.91(8) . . ?
C4 N1 C1 116.5(2) . . ?
C4 N1 Co1 115.14(17) . . ?
C1 N1 Co1 128.30(17) . . ?
C2 N2 C1 117.3(2) . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C9 N4 C5 118.4(2) . . ?
C9 N4 Co1 125.54(19) . . ?
C5 N4 Co1 115.95(17) . . ?
C10 N5 C14 116.5(3) . . ?
C15 O1 Co1 83.05(18) . . ?
C15 O2 Co1 98.93(19) . . ?
C19 O3 Co1 131.16(18) . 2_645 ?
Co1 O5 H1 109.5 . . ?
Co1 O5 H2 141.5 . . ?
H1 O5 H2 106.1 . . ?
N3 C1 N2 116.7(2) . . ?
N3 C1 N1 118.3(2) . . ?
N2 C1 N1 125.0(2) . . ?
N2 C2 C3 121.5(2) . . ?
N2 C2 C11 116.8(2) . . ?
C3 C2 C11 121.7(2) . . ?
C4 C3 C2 117.9(2) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
N1 C4 C3 121.5(2) . . ?
N1 C4 C5 115.7(2) . . ?
C3 C4 C5 122.8(2) . . ?
N4 C5 C6 122.0(2) . . ?
N4 C5 C4 115.2(2) . . ?
C6 C5 C4 122.9(2) . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N4 C9 C8 122.5(3) . . ?
N4 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N5 C10 C11 124.2(3) . . ?
N5 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C2 122.1(3) . . ?
C10 C11 C2 121.0(2) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N5 C14 C13 123.9(3) . . ?
N5 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
O1 C15 O2 119.7(3) . . ?
O1 C15 C16 122.3(3) . . ?
O2 C15 C16 117.9(3) . . ?
C15 C16 C18 111.6(3) . . ?
C15 C16 C17 113.3(3) . . ?
C18 C16 C17 111.1(2) . . ?
C15 C16 H16 106.8 . . ?
C18 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C21 C17 C16 112.5(3) . . ?
C21 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C21 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C22 C18 C16 111.7(2) . . ?
C22 C18 H18A 109.3 . . ?
C16 C18 H18A 109.3 . . ?
C22 C18 H18B 109.3 . . ?
C16 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
O4 C19 O3 124.4(3) . . ?
O4 C19 C20 119.2(3) . . ?
O3 C19 C20 116.3(3) . . ?
C19 C20 C21 112.9(2) . . ?
C19 C20 C22 113.5(2) . . ?
C21 C20 C22 109.3(2) . . ?
C19 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
C22 C20 H20 106.9 . . ?
C20 C21 C17 111.2(3) . . ?
C20 C21 H21A 109.4 . . ?
C17 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C17 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C18 C22 C20 110.8(2) . . ?
C18 C22 H22A 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.057

#===END

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 727494'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H59 Cd4 N15 O21'
_chemical_formula_weight         1751.85

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.8776(10)
_cell_length_b                   16.398(2)
_cell_length_c                   18.445(2)
_cell_angle_alpha                66.5560(10)
_cell_angle_beta                 76.340(2)
_cell_angle_gamma                70.059(2)
_cell_volume                     3077.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7265
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.30

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_T_max  0.7034
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16069
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10650
_reflns_number_gt                7688
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0388P)²+6.5967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10650
_refine_ls_number_parameters     893
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.63272(3) 1.09357(2) 0.60854(2) 0.02537(10) Uani 1 1 d . . .
Cd2 Cd 0.87662(3) 0.85883(2) 0.75563(2) 0.02654(10) Uani 1 1 d . A .
Cd3 Cd 0.92545(3) 0.77975(2) 1.13323(2) 0.02544(10) Uani 1 1 d . . .
Cd4 Cd 1.16605(3) 0.55453(2) 1.28284(2) 0.02754(10) Uani 1 1 d . . .
N1 N 0.6704(4) 1.1485(3) 0.4690(2) 0.0268(9) Uani 1 1 d . . .
N2 N 0.6292(4) 1.1731(3) 0.3389(2) 0.0310(10) Uani 1 1 d . . .
N3 N 0.5286(4) 1.0923(3) 0.4520(3) 0.0475(13) Uani 1 1 d . . .
H3A H 0.4894 1.0854 0.4222 0.057 Uiso 1 1 calc R . .
H3B H 0.5143 1.0693 0.5029 0.057 Uiso 1 1 calc R . .
N4 N 0.7834(3) 1.1690(3) 0.5682(2) 0.0248(9) Uani 1 1 d . . .
N5 N 0.8132(5) 1.3023(4) 0.1845(3) 0.0586(15) Uani 1 1 d . . .
N6 N 0.9514(4) 0.8752(3) 0.8571(2) 0.0354(11) Uani 1 1 d . . .
N7 N 0.9730(4) 0.8437(3) 0.9920(2) 0.0348(11) Uani 1 1 d . . .
N9 N 1.0096(3) 0.9469(3) 0.6983(2) 0.0250(9) Uani 1 1 d . . .
N10 N 1.0733(4) 0.8546(3) 1.1043(2) 0.0253(9) Uani 1 1 d . . .
N11 N 1.2486(4) 0.5585(3) 1.3855(2) 0.0270(9) Uani 1 1 d . . .
N12 N 1.2576(4) 0.5275(3) 1.5222(2) 0.0332(10) Uani 1 1 d . . .
N13 N 1.1352(4) 0.4720(3) 1.4863(3) 0.0481(13) Uani 1 1 d . . .
H13A H 1.1128 0.4469 1.5360 0.058 Uiso 1 1 calc R . .
H13B H 1.1059 0.4658 1.4510 0.058 Uiso 1 1 calc R . .
N14 N 1.3105(4) 0.6346(3) 1.2287(2) 0.0304(10) Uani 1 1 d . . .
N15 N 1.4729(4) 0.6218(3) 1.5454(3) 0.0424(12) Uani 1 1 d . . .
O1 O 0.6221(3) 0.9508(2) 0.6172(2) 0.0366(9) Uani 1 1 d . . .
O2 O 0.8130(3) 0.9262(2) 0.6264(2) 0.0334(8) Uani 1 1 d . . .
O3 O 0.7270(4) 0.5755(2) 0.7434(2) 0.0493(10) Uani 1 1 d . . .
O4 O 0.8325(4) 0.6197(3) 0.6280(3) 0.0582(12) Uani 1 1 d . A .
O5 O 0.5738(3) 0.8722(3) 1.3999(3) 0.0545(11) Uani 1 1 d . . .
O6 O 0.5282(3) 0.7851(3) 1.3540(2) 0.0434(9) Uani 1 1 d . . .
O7 O 0.9647(3) 0.7203(2) 1.26298(19) 0.0335(8) Uani 1 1 d . . .
O8 O 0.9738(3) 0.5763(3) 1.3414(2) 0.0454(10) Uani 1 1 d . . .
O9 O 0.6766(3) 1.0259(2) 0.74008(19) 0.0306(8) Uani 1 1 d . . .
O10 O 0.6846(3) 0.8796(2) 0.8110(2) 0.0387(9) Uani 1 1 d . . .
O11 O 0.2749(3) 1.1765(3) 0.8755(2) 0.0422(9) Uani 1 1 d . . .
O12 O 0.2408(3) 1.0852(3) 0.8286(2) 0.0380(9) Uani 1 1 d . . .
O13 O 0.9616(3) 0.7279(2) 0.7287(2) 0.0417(9) Uani 1 1 d . . .
O14 O 0.8869(4) 0.6889(3) 0.8540(2) 0.0498(10) Uani 1 1 d . . .
O15 O 0.9043(3) 0.3793(2) 0.8439(2) 0.0392(9) Uani 1 1 d . . .
O16 O 1.0790(4) 0.3545(3) 0.8801(3) 0.0509(11) Uani 1 1 d . . .
O17 O 0.4112(7) 0.4657(7) 0.1070(5) 0.186(4) Uani 1 1 d . . .
H17A H 0.3797 0.4606 0.1545 0.223 Uiso 1 1 d R . .
H17B H 0.4631 0.4957 0.0941 0.223 Uiso 1 1 d R . .
O18 O 0.8048(8) 0.5922(5) 0.0286(5) 0.161(3) Uani 1 1 d . . .
H18A H 0.8266 0.6186 -0.0203 0.194 Uiso 1 1 d R . .
H18B H 0.8374 0.6068 0.0563 0.194 Uiso 1 1 d R . .
O19 O 0.4075(8) 0.4427(7) -0.0275(6) 0.199(4) Uani 1 1 d . . .
H19A H 0.4067 0.4510 0.0153 0.238 Uiso 1 1 d R . .
H19B H 0.3414 0.4325 -0.0262 0.238 Uiso 1 1 d R . .
O20 O 0.5742(12) 0.8905(8) 0.9926(6) 0.255(6) Uani 1 1 d . . .
H20A H 0.6186 0.8684 1.0298 0.306 Uiso 1 1 d R . .
H20B H 0.5794 0.8475 0.9763 0.306 Uiso 1 1 d R . .
O21 O 0.5778(7) 0.7509(6) 0.9294(4) 0.165(4) Uani 1 1 d . . .
H21A H 0.6292 0.7736 0.8931 0.197 Uiso 1 1 d R . .
H21B H 0.6058 0.6924 0.9476 0.197 Uiso 1 1 d R . .
C1 C 0.6112(5) 1.1386(3) 0.4194(3) 0.0316(12) Uani 1 1 d . . .
C2 C 0.7126(4) 1.2184(3) 0.3068(3) 0.0286(11) Uani 1 1 d . . .
C3 C 0.7795(4) 1.2307(3) 0.3525(3) 0.0279(11) Uani 1 1 d . . .
H3 H 0.8386 1.2618 0.3287 0.033 Uiso 1 1 calc R . .
C4 C 0.7549(4) 1.1949(3) 0.4347(3) 0.0236(10) Uani 1 1 d . . .
C5 C 0.8164(4) 1.2063(3) 0.4900(3) 0.0231(10) Uani 1 1 d . . .
C6 C 0.9033(4) 1.2541(3) 0.4624(3) 0.0299(11) Uani 1 1 d . . .
H6 H 0.9268 1.2781 0.4081 0.036 Uiso 1 1 calc R . .
C7 C 0.9549(5) 1.2660(4) 0.5161(3) 0.0340(12) Uani 1 1 d . . .
H7 H 1.0132 1.2980 0.4985 0.041 Uiso 1 1 calc R . .
C8 C 0.9182(5) 1.2295(4) 0.5963(3) 0.0350(12) Uani 1 1 d . . .
H8 H 0.9499 1.2376 0.6337 0.042 Uiso 1 1 calc R . .
C9 C 0.8339(4) 1.1808(3) 0.6199(3) 0.0306(12) Uani 1 1 d . . .
H9 H 0.8109 1.1550 0.6740 0.037 Uiso 1 1 calc R . .
C10 C 0.7295(5) 1.2568(4) 0.2182(3) 0.0358(13) Uani 1 1 d . . .
C11 C 0.6598(5) 1.2476(4) 0.1731(3) 0.0470(15) Uani 1 1 d . . .
H11 H 0.6015 1.2159 0.1979 0.056 Uiso 1 1 calc R . .
C12 C 0.6770(6) 1.2855(5) 0.0917(4) 0.0615(19) Uani 1 1 d . . .
H12 H 0.6308 1.2796 0.0608 0.074 Uiso 1 1 calc R . .
C13 C 0.7629(6) 1.3320(5) 0.0567(4) 0.0615(19) Uani 1 1 d . . .
H13 H 0.7769 1.3580 0.0016 0.074 Uiso 1 1 calc R . .
C14 C 0.8278(7) 1.3391(6) 0.1053(4) 0.076(2) Uani 1 1 d . . .
H14 H 0.8855 1.3715 0.0816 0.091 Uiso 1 1 calc R . .
C16 C 1.0596(4) 0.8868(3) 0.9669(3) 0.0247(10) Uani 1 1 d . A .
C17 C 1.0930(4) 0.9275(3) 0.8863(3) 0.0279(11) Uani 1 1 d . . .
H17 H 1.1514 0.9593 0.8690 0.033 Uiso 1 1 calc R A .
C18 C 1.0374(4) 0.9197(3) 0.8325(3) 0.0245(10) Uani 1 1 d . A .
C19 C 1.2106(5) 0.9303(4) 1.0085(3) 0.0426(14) Uani 1 1 d . . .
H19 H 1.2427 0.9527 0.9557 0.051 Uiso 1 1 calc R A .
C20 C 1.0687(4) 0.9600(3) 0.7446(3) 0.0240(10) Uani 1 1 d . A .
C21 C 1.1576(5) 1.0061(3) 0.7127(3) 0.0312(12) Uani 1 1 d . . .
H21 H 1.1974 1.0145 0.7458 0.037 Uiso 1 1 calc R A .
C22 C 1.1862(5) 1.0392(4) 0.6310(3) 0.0346(12) Uani 1 1 d . A .
H22 H 1.2457 1.0700 0.6087 0.042 Uiso 1 1 calc R . .
C23 C 1.1255(5) 1.0261(3) 0.5829(3) 0.0309(12) Uani 1 1 d . . .
H23 H 1.1433 1.0476 0.5278 0.037 Uiso 1 1 calc R A .
C24 C 1.0375(4) 0.9801(3) 0.6192(3) 0.0287(11) Uani 1 1 d . A .
H24 H 0.9957 0.9717 0.5871 0.034 Uiso 1 1 calc R . .
C25 C 1.1172(4) 0.8911(3) 1.0280(3) 0.0248(11) Uani 1 1 d . A .
C26 C 1.2564(6) 0.9364(4) 1.0675(3) 0.0523(17) Uani 1 1 d . A .
H26 H 1.3181 0.9645 1.0546 0.063 Uiso 1 1 calc R . .
C27 C 1.2106(5) 0.9008(4) 1.1453(3) 0.0421(14) Uani 1 1 d . . .
H27 H 1.2402 0.9041 1.1862 0.051 Uiso 1 1 calc R A .
C28 C 1.1193(5) 0.8600(4) 1.1609(3) 0.0350(12) Uani 1 1 d . A .
H28 H 1.0883 0.8350 1.2136 0.042 Uiso 1 1 calc R . .
C29 C 1.2155(4) 0.5207(3) 1.4639(3) 0.0296(11) Uani 1 1 d . . .
C30 C 1.3395(5) 0.5740(3) 1.5003(3) 0.0298(11) Uani 1 1 d . . .
C31 C 1.3803(5) 0.6143(3) 1.4208(3) 0.0302(11) Uani 1 1 d . . .
H31 H 1.4381 0.6463 1.4063 0.036 Uiso 1 1 calc R . .
C32 C 1.3322(4) 0.6055(3) 1.3641(3) 0.0272(11) Uani 1 1 d . . .
C33 C 1.3692(4) 0.6448(3) 1.2771(3) 0.0278(11) Uani 1 1 d . . .
C34 C 1.4623(5) 0.6868(4) 1.2480(3) 0.0395(13) Uani 1 1 d . . .
H34 H 1.5002 0.6952 1.2821 0.047 Uiso 1 1 calc R . .
C35 C 1.4973(5) 0.7158(4) 1.1666(3) 0.0457(15) Uani 1 1 d . . .
H35 H 1.5606 0.7429 1.1458 0.055 Uiso 1 1 calc R . .
C36 C 1.4389(6) 0.7048(5) 1.1167(4) 0.0557(18) Uani 1 1 d . . .
H36 H 1.4615 0.7241 1.0620 0.067 Uiso 1 1 calc R . .
C37 C 1.3460(5) 0.6643(4) 1.1498(3) 0.0445(15) Uani 1 1 d . . .
H37 H 1.3056 0.6572 1.1161 0.053 Uiso 1 1 calc R . .
C38 C 1.3850(5) 0.5793(3) 1.5667(3) 0.0346(12) Uani 1 1 d . . .
C39 C 1.3396(5) 0.5412(4) 1.6449(3) 0.0420(14) Uani 1 1 d . . .
H39 H 1.2793 0.5120 1.6573 0.050 Uiso 1 1 calc R . .
C40 C 1.3852(6) 0.5470(4) 1.7043(4) 0.0526(17) Uani 1 1 d . . .
H40 H 1.3554 0.5229 1.7574 0.063 Uiso 1 1 calc R . .
C41 C 1.4761(6) 0.5895(4) 1.6831(4) 0.0542(18) Uani 1 1 d . . .
H41 H 1.5102 0.5933 1.7217 0.065 Uiso 1 1 calc R . .
C42 C 1.5151(6) 0.6260(4) 1.6039(4) 0.0516(16) Uani 1 1 d . . .
H42 H 1.5751 0.6558 1.5903 0.062 Uiso 1 1 calc R . .
C43 C 0.7285(5) 0.9005(3) 0.6193(3) 0.0298(11) Uani 1 1 d . A .
C44 C 0.7585(5) 0.8061(3) 0.6118(3) 0.0367(13) Uani 1 1 d . . .
H44A H 0.7308 0.8140 0.5634 0.044 Uiso 1 1 calc R A .
H44B H 0.8454 0.7805 0.6068 0.044 Uiso 1 1 calc R . .
C45 C 0.7033(5) 0.7373(3) 0.6812(3) 0.0333(12) Uani 1 1 d . A .
H45A H 0.6174 0.7545 0.6782 0.040 Uiso 1 1 calc R . .
H45B H 0.7136 0.7407 0.7305 0.040 Uiso 1 1 calc R . .
C46 C 0.7589(5) 0.6379(4) 0.6830(4) 0.0402(14) Uani 1 1 d . . .
C47 C 0.6039(5) 0.8058(4) 1.3739(3) 0.0332(12) Uani 1 1 d . . .
C48 C 0.7382(5) 0.7581(4) 1.3672(3) 0.0428(14) Uani 1 1 d . A .
H48A H 0.7804 0.8046 1.3361 0.051 Uiso 1 1 calc R . .
H48B H 0.7635 0.7302 1.4201 0.051 Uiso 1 1 calc R . .
C49 C 0.7770(4) 0.6845(3) 1.3301(3) 0.0326(12) Uani 1 1 d . . .
H49A H 0.7387 0.7072 1.2821 0.039 Uiso 1 1 calc R A .
H49B H 0.7523 0.6303 1.3668 0.039 Uiso 1 1 calc R . .
C50 C 0.9139(5) 0.6589(4) 1.3099(3) 0.0308(12) Uani 1 1 d . A .
C51 C 0.6262(4) 0.9637(3) 0.7841(3) 0.0274(11) Uani 1 1 d . A .
C52 C 0.4893(4) 0.9900(3) 0.8061(3) 0.0336(12) Uani 1 1 d . . .
H52A H 0.4500 1.0071 0.7596 0.040 Uiso 1 1 calc R A .
H52B H 0.4662 0.9368 0.8465 0.040 Uiso 1 1 calc R . .
C53 C 0.4467(4) 1.0699(4) 0.8370(3) 0.0332(12) Uani 1 1 d . A .
H53A H 0.4766 1.0486 0.8879 0.040 Uiso 1 1 calc R . .
H53B H 0.4829 1.1184 0.8006 0.040 Uiso 1 1 calc R . .
C54 C 0.3115(4) 1.1116(3) 0.8477(3) 0.0275(11) Uani 1 1 d . . .
C55 C 0.9441(5) 0.6678(4) 0.7951(4) 0.0366(13) Uani 1 1 d . A .
C56 C 0.9975(5) 0.5671(4) 0.8013(3) 0.0401(13) Uani 1 1 d . . .
H56A H 0.9922 0.5617 0.7517 0.048 Uiso 1 1 calc R A .
H56B H 1.0823 0.5484 0.8080 0.048 Uiso 1 1 calc R . .
C57 C 0.9361(5) 0.5018(4) 0.8690(3) 0.0403(13) Uani 1 1 d . A .
H57A H 0.9544 0.4979 0.9190 0.048 Uiso 1 1 calc R . .
H57B H 0.8495 0.5264 0.8681 0.048 Uiso 1 1 calc R . .
C58 C 0.9754(5) 0.4062(3) 0.8643(3) 0.0343(12) Uani 1 1 d . . .
C15 C 0.9190(5) 0.8399(5) 0.9367(3) 0.0532(18) Uani 0.64(4) 1 d PD A 1
N8 N 0.8150(14) 0.8171(18) 0.9606(5) 0.053(5) Uani 0.64(4) 1 d PD A 1
H8A H 0.7845 0.8055 1.0096 0.064 Uiso 0.64(4) 1 calc PR A 1
H8B H 0.7786 0.8141 0.9270 0.064 Uiso 0.64(4) 1 calc PR A 1
C15' C 0.9190(5) 0.8399(5) 0.9367(3) 0.0532(18) Uani 0.36(4) 1 d P A 2
N8' N 0.874(3) 0.7682(16) 0.9605(10) 0.043(6) Uani 0.36(4) 1 d PD A 2
H8'1 H 0.8798 0.7284 1.0079 0.051 Uiso 0.36(4) 1 calc PR A 2
H8'2 H 0.8382 0.7616 0.9283 0.051 Uiso 0.36(4) 1 calc PR A 2


_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 O1 2.327(3) . ?
Cd1 N4 2.332(4) . ?
Cd1 O9 2.335(3) . ?
Cd1 N1 2.350(4) . ?
Cd1 O5 2.351(4) 2_677 ?
Cd1 O6 2.442(4) 2_677 ?
Cd1 C47 2.749(5) 2_677 ?
Cd2 O10 2.237(3) . ?
Cd2 O13 2.239(4) . ?
Cd2 N9 2.291(4) . ?
Cd2 O2 2.379(3) . ?
Cd2 N6 2.390(4) . ?
Cd2 O14 2.631(4) . ?
Cd3 O11 2.264(4) 2_677 ?
Cd3 O7 2.293(3) . ?
Cd3 N10 2.320(4) . ?
Cd3 O16 2.329(4) 2_767 ?
Cd3 N7 2.396(4) . ?
Cd3 O12 2.627(4) 2_677 ?
Cd3 O15 2.645(4) 2_767 ?
Cd4 O3 2.253(4) 2_767 ?
Cd4 O8 2.257(4) . ?
Cd4 N14 2.313(4) . ?
Cd4 N11 2.360(4) . ?
Cd4 O15 2.371(4) 2_767 ?
N1 C4 1.350(6) . ?
N1 C1 1.363(6) . ?
N2 C2 1.327(6) . ?
N2 C1 1.355(6) . ?
N3 C1 1.330(6) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C9 1.342(6) . ?
N4 C5 1.343(6) . ?
N5 C10 1.333(7) . ?
N5 C14 1.334(7) . ?
N6 C18 1.344(6) . ?
N6 C15 1.360(6) . ?
N7 C16 1.335(6) . ?
N7 C15 1.357(6) . ?
N9 C20 1.342(6) . ?
N9 C24 1.342(6) . ?
N10 C28 1.331(6) . ?
N10 C25 1.345(6) . ?
N11 C29 1.347(6) . ?
N11 C32 1.352(6) . ?
N12 C30 1.329(6) . ?
N12 C29 1.344(6) . ?
N13 C29 1.337(6) . ?
N13 H13A 0.8600 . ?
N13 H13B 0.8600 . ?
N14 C33 1.342(6) . ?
N14 C37 1.349(7) . ?
N15 C42 1.327(7) . ?
N15 C38 1.346(7) . ?
O1 C43 1.251(6) . ?
O2 C43 1.263(6) . ?
O3 C46 1.261(7) . ?
O3 Cd4 2.253(4) 2_767 ?
O4 C46 1.236(7) . ?
O5 C47 1.268(6) . ?
O5 Cd1 2.351(4) 2_677 ?
O6 C47 1.235(6) . ?
O6 Cd1 2.442(4) 2_677 ?
O7 C50 1.265(6) . ?
O8 C50 1.261(6) . ?
O9 C51 1.260(6) . ?
O10 C51 1.263(6) . ?
O11 C54 1.263(6) . ?
O11 Cd3 2.264(4) 2_677 ?
O12 C54 1.235(6) . ?
O12 Cd3 2.627(4) 2_677 ?
O13 C55 1.255(6) . ?
O14 C55 1.245(7) . ?
O15 C58 1.259(6) . ?
O15 Cd4 2.371(4) 2_767 ?
O15 Cd3 2.645(4) 2_767 ?
O16 C58 1.257(6) . ?
O16 Cd3 2.329(4) 2_767 ?
O17 H17A 0.8500 . ?
O17 H17B 0.8499 . ?
O18 H18A 0.8501 . ?
O18 H18B 0.8498 . ?
O19 H19A 0.8499 . ?
O19 H19B 0.8499 . ?
O20 H20A 0.8499 . ?
O20 H20B 0.8502 . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8499 . ?
C2 C3 1.394(7) . ?
C2 C10 1.489(7) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.485(6) . ?
C5 C6 1.388(6) . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.383(7) . ?
C11 C12 1.372(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.387(6) . ?
C16 C25 1.483(6) . ?
C17 C18 1.381(6) . ?
C17 H17 0.9300 . ?
C18 C20 1.495(6) . ?
C19 C26 1.374(7) . ?
C19 C25 1.376(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(7) . ?
C21 C22 1.382(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.371(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C30 C31 1.390(7) . ?
C30 C38 1.494(7) . ?
C31 C32 1.379(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.491(7) . ?
C33 C34 1.390(7) . ?
C34 C35 1.387(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.381(8) . ?
C39 C40 1.379(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.521(7) . ?
C44 C45 1.516(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.526(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 C48 1.518(7) . ?
C47 Cd1 2.749(5) 2_677 ?
C48 C49 1.504(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.528(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 C52 1.531(7) . ?
C52 C53 1.518(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.514(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C55 C56 1.521(7) . ?
C56 C57 1.508(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.508(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C15 N8 1.336(3) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8' H8'1 0.8600 . ?
N8' H8'2 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N4 135.36(13) . . ?
O1 Cd1 O9 88.25(12) . . ?
N4 Cd1 O9 92.56(12) . . ?
O1 Cd1 N1 94.45(13) . . ?
N4 Cd1 N1 70.05(13) . . ?
O9 Cd1 N1 157.65(13) . . ?
O1 Cd1 O5 79.52(13) . 2_677 ?
N4 Cd1 O5 139.20(14) . 2_677 ?
O9 Cd1 O5 112.10(14) . 2_677 ?
N1 Cd1 O5 90.19(15) . 2_677 ?
O1 Cd1 O6 127.71(13) . 2_677 ?
N4 Cd1 O6 96.91(13) . 2_677 ?
O9 Cd1 O6 88.43(12) . 2_677 ?
N1 Cd1 O6 107.03(13) . 2_677 ?
O5 Cd1 O6 54.08(13) 2_677 2_677 ?
O1 Cd1 C47 104.44(15) . 2_677 ?
N4 Cd1 C47 119.01(15) . 2_677 ?
O9 Cd1 C47 101.46(13) . 2_677 ?
N1 Cd1 C47 99.33(14) . 2_677 ?
O5 Cd1 C47 27.39(14) 2_677 2_677 ?
O6 Cd1 C47 26.69(14) 2_677 2_677 ?
O10 Cd2 O13 115.83(14) . . ?
O10 Cd2 N9 136.75(13) . . ?
O13 Cd2 N9 106.56(14) . . ?
O10 Cd2 O2 90.56(12) . . ?
O13 Cd2 O2 86.52(13) . . ?
N9 Cd2 O2 83.60(12) . . ?
O10 Cd2 N6 96.03(14) . . ?
O13 Cd2 N6 117.60(15) . . ?
N9 Cd2 N6 70.42(13) . . ?
O2 Cd2 N6 148.30(13) . . ?
O10 Cd2 O14 80.50(13) . . ?
O13 Cd2 O14 52.61(13) . . ?
N9 Cd2 O14 135.91(14) . . ?
O2 Cd2 O14 126.04(12) . . ?
N6 Cd2 O14 85.66(14) . . ?
O11 Cd3 O7 111.51(13) 2_677 . ?
O11 Cd3 N10 135.97(14) 2_677 . ?
O7 Cd3 N10 87.12(13) . . ?
O11 Cd3 O16 83.81(14) 2_677 2_767 ?
O7 Cd3 O16 99.25(14) . 2_767 ?
N10 Cd3 O16 133.97(14) . 2_767 ?
O11 Cd3 N7 92.69(14) 2_677 . ?
O7 Cd3 N7 154.89(13) . . ?
N10 Cd3 N7 70.17(13) . . ?
O16 Cd3 N7 89.60(15) 2_767 . ?
O11 Cd3 O12 52.34(12) 2_677 2_677 ?
O7 Cd3 O12 86.07(12) . 2_677 ?
N10 Cd3 O12 92.00(12) . 2_677 ?
O16 Cd3 O12 133.72(13) 2_767 2_677 ?
N7 Cd3 O12 104.73(14) . 2_677 ?
O11 Cd3 O15 134.08(12) 2_677 2_767 ?
O7 Cd3 O15 71.24(12) . 2_767 ?
N10 Cd3 O15 89.15(12) . 2_767 ?
O16 Cd3 O15 51.67(12) 2_767 2_767 ?
N7 Cd3 O15 97.08(14) . 2_767 ?
O12 Cd3 O15 157.19(11) 2_677 2_767 ?
O3 Cd4 O8 123.00(15) 2_767 . ?
O3 Cd4 N14 97.91(15) 2_767 . ?
O8 Cd4 N14 139.04(14) . . ?
O3 Cd4 N11 108.17(14) 2_767 . ?
O8 Cd4 N11 96.20(14) . . ?
N14 Cd4 N11 70.15(14) . . ?
O3 Cd4 O15 89.99(14) 2_767 2_767 ?
O8 Cd4 O15 89.94(13) . 2_767 ?
N14 Cd4 O15 88.07(13) . 2_767 ?
N11 Cd4 O15 153.01(13) . 2_767 ?
C4 N1 C1 117.0(4) . . ?
C4 N1 Cd1 118.3(3) . . ?
C1 N1 Cd1 124.6(3) . . ?
C2 N2 C1 116.7(4) . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C9 N4 C5 118.7(4) . . ?
C9 N4 Cd1 122.6(3) . . ?
C5 N4 Cd1 118.6(3) . . ?
C10 N5 C14 117.8(5) . . ?
C18 N6 C15 117.8(4) . . ?
C18 N6 Cd2 116.3(3) . . ?
C15 N6 Cd2 125.8(3) . . ?
C16 N7 C15 118.4(4) . . ?
C16 N7 Cd3 116.2(3) . . ?
C15 N7 Cd3 125.4(3) . . ?
C20 N9 C24 118.5(4) . . ?
C20 N9 Cd2 119.7(3) . . ?
C24 N9 Cd2 121.6(3) . . ?
C28 N10 C25 118.8(4) . . ?
C28 N10 Cd3 122.2(3) . . ?
C25 N10 Cd3 119.0(3) . . ?
C29 N11 C32 117.3(4) . . ?
C29 N11 Cd4 125.0(3) . . ?
C32 N11 Cd4 117.6(3) . . ?
C30 N12 C29 117.0(4) . . ?
C29 N13 H13A 120.0 . . ?
C29 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
C33 N14 C37 118.3(4) . . ?
C33 N14 Cd4 119.6(3) . . ?
C37 N14 Cd4 121.9(4) . . ?
C42 N15 C38 116.6(5) . . ?
C43 O1 Cd1 105.2(3) . . ?
C43 O2 Cd2 114.9(3) . . ?
C46 O3 Cd4 102.7(4) . 2_767 ?
C47 O5 Cd1 94.1(3) . 2_677 ?
C47 O6 Cd1 90.6(3) . 2_677 ?
C50 O7 Cd3 116.0(3) . . ?
C50 O8 Cd4 109.9(3) . . ?
C51 O9 Cd1 115.1(3) . . ?
C51 O10 Cd2 110.4(3) . . ?
C54 O11 Cd3 101.2(3) . 2_677 ?
C54 O12 Cd3 84.7(3) . 2_677 ?
C55 O13 Cd2 101.8(3) . . ?
C55 O14 Cd2 83.5(3) . . ?
C58 O15 Cd4 124.9(3) . 2_767 ?
C58 O15 Cd3 86.3(3) . 2_767 ?
Cd4 O15 Cd3 114.58(14) 2_767 2_767 ?
C58 O16 Cd3 101.3(3) . 2_767 ?
H17A O17 H17B 108.9 . . ?
H18A O18 H18B 108.3 . . ?
H19A O19 H19B 108.5 . . ?
H20A O20 H20B 108.5 . . ?
H21A O21 H21B 109.0 . . ?
N3 C1 N2 117.0(5) . . ?
N3 C1 N1 118.0(4) . . ?
N2 C1 N1 125.0(4) . . ?
N2 C2 C3 122.5(4) . . ?
N2 C2 C10 115.7(4) . . ?
C3 C2 C10 121.8(5) . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
N1 C4 C3 121.0(4) . . ?
N1 C4 C5 115.9(4) . . ?
C3 C4 C5 123.0(4) . . ?
N4 C5 C6 121.1(4) . . ?
N4 C5 C4 117.1(4) . . ?
C6 C5 C4 121.8(4) . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N4 C9 C8 122.9(5) . . ?
N4 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N5 C10 C11 121.5(5) . . ?
N5 C10 C2 116.9(5) . . ?
C11 C10 C2 121.6(5) . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 117.9(6) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
N5 C14 C13 124.0(6) . . ?
N5 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N7 C16 C17 120.9(4) . . ?
N7 C16 C25 117.8(4) . . ?
C17 C16 C25 121.3(4) . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N6 C18 C17 121.2(4) . . ?
N6 C18 C20 116.6(4) . . ?
C17 C18 C20 122.2(4) . . ?
C26 C19 C25 119.8(5) . . ?
C26 C19 H19 120.1 . . ?
C25 C19 H19 120.1 . . ?
N9 C20 C21 121.7(4) . . ?
N9 C20 C18 116.8(4) . . ?
C21 C20 C18 121.5(4) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
N9 C24 C23 123.2(5) . . ?
N9 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N10 C25 C19 120.9(4) . . ?
N10 C25 C16 116.7(4) . . ?
C19 C25 C16 122.4(4) . . ?
C27 C26 C19 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C19 C26 H26 120.2 . . ?
C26 C27 C28 117.7(5) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
N10 C28 C27 123.3(5) . . ?
N10 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
N13 C29 N12 116.9(4) . . ?
N13 C29 N11 118.2(4) . . ?
N12 C29 N11 125.0(4) . . ?
N12 C30 C31 122.0(5) . . ?
N12 C30 C38 115.5(5) . . ?
C31 C30 C38 122.5(5) . . ?
C32 C31 C30 117.9(5) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
N11 C32 C31 120.8(4) . . ?
N11 C32 C33 116.2(4) . . ?
C31 C32 C33 123.0(4) . . ?
N14 C33 C34 122.0(5) . . ?
N14 C33 C32 116.4(4) . . ?
C34 C33 C32 121.6(5) . . ?
C35 C34 C33 118.3(5) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 118.1(6) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
N14 C37 C36 123.1(6) . . ?
N14 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
N15 C38 C39 123.0(5) . . ?
N15 C38 C30 115.9(5) . . ?
C39 C38 C30 121.0(5) . . ?
C40 C39 C38 118.9(6) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 118.5(6) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C42 C41 C40 118.6(6) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
N15 C42 C41 124.4(6) . . ?
N15 C42 H42 117.8 . . ?
C41 C42 H42 117.8 . . ?
O1 C43 O2 121.9(5) . . ?
O1 C43 C44 119.6(4) . . ?
O2 C43 C44 118.5(5) . . ?
C45 C44 C43 114.2(4) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 113.1(5) . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
O4 C46 O3 121.8(5) . . ?
O4 C46 C45 121.4(5) . . ?
O3 C46 C45 116.9(5) . . ?
O6 C47 O5 121.2(5) . . ?
O6 C47 C48 124.0(5) . . ?
O5 C47 C48 114.8(5) . . ?
O6 C47 Cd1 62.7(3) . 2_677 ?
O5 C47 Cd1 58.5(3) . 2_677 ?
C48 C47 Cd1 173.3(4) . 2_677 ?
C49 C48 C47 115.6(5) . . ?
C49 C48 H48A 108.4 . . ?
C47 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 C50 109.5(4) . . ?
C48 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O8 C50 O7 121.6(5) . . ?
O8 C50 C49 118.5(5) . . ?
O7 C50 C49 119.8(4) . . ?
O9 C51 O10 122.3(5) . . ?
O9 C51 C52 119.4(4) . . ?
O10 C51 C52 118.3(4) . . ?
C53 C52 C51 111.8(4) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 115.9(4) . . ?
C54 C53 H53A 108.3 . . ?
C52 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
C52 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
O12 C54 O11 121.6(5) . . ?
O12 C54 C53 121.9(4) . . ?
O11 C54 C53 116.4(4) . . ?
O14 C55 O13 122.0(5) . . ?
O14 C55 C56 121.0(5) . . ?
O13 C55 C56 117.0(5) . . ?
C57 C56 C55 113.8(5) . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C56 112.2(4) . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
O16 C58 O15 120.7(5) . . ?
O16 C58 C57 119.7(5) . . ?
O15 C58 C57 119.6(5) . . ?
N8 C15 N7 117.8(6) . . ?
N8 C15 N6 117.7(6) . . ?
N7 C15 N6 123.2(4) . . ?
C15 N8 H8A 120.0 . . ?
C15 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
H8'1 N8' H8'2 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.100
#===END

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 727495'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Cd N5 O6'
_chemical_formula_weight         490.78

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Ccca

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

_cell_length_a                   9.5880(10)
_cell_length_b                   26.647(3)
_cell_length_c                   14.405(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3680.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2256
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.39

_exptl_crystal_description       sheet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8272
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_process_details   sabads

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8767
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1629
_reflns_number_gt                1088
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0305P)²+51.6495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1629
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_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 0.0000 0.92409(2) 0.7500 0.0259(2) Uani 1 2 d S . .
N1 N 0.1563(6) 0.9705(2) 0.6707(4) 0.0240(13) Uani 1 1 d . . .
N2 N -0.0345(6) 0.9120(2) 0.5875(4) 0.0269(15) Uani 1 1 d . . .
N3 N 0.2500 1.0000 0.8050(5) 0.0170(19) Uani 1 2 d S . .
H3 H 0.1915 0.9816 0.8349 0.020 Uiso 0.50 1 d PR . .
O1 O 0.1128(7) 0.8437(2) 0.7401(5) 0.0568(17) Uani 1 1 d . . .
O2 O 0.3640(7) 0.8010(3) 0.7820(5) 0.070(2) Uani 1 1 d . . .
H2A H 0.2858 0.8143 0.7689 0.084 Uiso 1 1 d R . .
H2B H 0.3631 0.7708 0.7630 0.084 Uiso 0.50 1 d PR . .
H2C H 0.4295 0.8171 0.7557 0.084 Uiso 0.50 1 d PR . .
O3 O 0.3740(8) 0.7250(3) 0.5238(6) 0.092(3) Uani 1 1 d . . .
H3A H 0.3701 0.7176 0.5811 0.110 Uiso 1 1 d R . .
H3B H 0.2993 0.7402 0.5091 0.110 Uiso 0.50 1 d PR . .
H3C H 0.4441 0.7437 0.5133 0.110 Uiso 0.50 1 d PR . .
C1 C 0.2500 1.0000 0.7202(7) 0.025(3) Uani 1 2 d S . .
C2 C 0.1571(8) 0.9707(3) 0.5778(5) 0.0228(16) Uani 1 1 d . . .
C3 C 0.2500 1.0000 0.5283(7) 0.023(2) Uani 1 2 d S . .
H3D H 0.2500 1.0000 0.4638 0.028 Uiso 1 2 calc SR . .
C4 C 0.0538(8) 0.9368(3) 0.5315(5) 0.0228(16) Uani 1 1 d . . .
C5 C 0.0504(8) 0.9311(3) 0.4353(5) 0.0320(19) Uani 1 1 d . . .
H5 H 0.1112 0.9491 0.3976 0.038 Uiso 1 1 calc R . .
C6 C -0.0447(8) 0.8984(3) 0.3973(6) 0.037(2) Uani 1 1 d . . .
H6 H -0.0482 0.8938 0.3333 0.045 Uiso 1 1 calc R . .
C7 C -0.1347(9) 0.8725(3) 0.4544(6) 0.039(2) Uani 1 1 d . . .
H7 H -0.1998 0.8502 0.4300 0.046 Uiso 1 1 calc R . .
C8 C -0.1255(9) 0.8804(3) 0.5496(6) 0.038(2) Uani 1 1 d . . .
H8 H -0.1856 0.8629 0.5884 0.045 Uiso 1 1 calc R . .
C9 C 0.0000 0.8201(5) 0.7500 0.066(4) Uani 1 2 d S . .
C10 C -0.017(3) 0.7688(6) 0.8007(14) 0.067(6) Uani 0.50 1 d P . .
H10A H 0.0591 0.7619 0.8432 0.080 Uiso 0.50 1 d PR . .
H10B H -0.1036 0.7666 0.8351 0.080 Uiso 0.50 1 d PR . .


_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 2.254(6) . ?
Cd1 N1 2.254(6) 4_556 ?
Cd1 N2 2.386(6) 4_556 ?
Cd1 N2 2.386(6) . ?
Cd1 O1 2.403(5) 4_556 ?
Cd1 O1 2.403(5) . ?
N1 C2 1.339(9) . ?
N1 C1 1.390(8) . ?
N2 C8 1.330(10) . ?
N2 C4 1.343(9) . ?
N3 C1 1.222(12) . ?
N3 H3 0.8600 . ?
O1 C9 1.260(9) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
O2 H2C 0.8501 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8500 . ?
O3 H3C 0.8500 . ?
C1 N1 1.390(8) 6_565 ?
C2 C3 1.382(9) . ?
C2 C4 1.497(10) . ?
C3 C2 1.382(9) 6_565 ?
C3 H3D 0.9300 . ?
C4 C5 1.393(10) . ?
C5 C6 1.375(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O1 1.260(9) 4_556 ?
C9 C10 1.56(2) 4_556 ?
C9 C10 1.56(2) . ?
C10 C10 1.05(3) 2_565 ?
C10 C10 1.49(4) 4_556 ?
C10 H10A 0.9698 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 113.4(3) . 4_556 ?
N1 Cd1 N2 118.6(2) . 4_556 ?
N1 Cd1 N2 70.7(2) 4_556 4_556 ?
N1 Cd1 N2 70.7(2) . . ?
N1 Cd1 N2 118.6(2) 4_556 . ?
N2 Cd1 N2 164.5(3) 4_556 . ?
N1 Cd1 O1 144.9(2) . 4_556 ?
N1 Cd1 O1 99.2(2) 4_556 4_556 ?
N2 Cd1 O1 83.4(2) 4_556 4_556 ?
N2 Cd1 O1 82.9(2) . 4_556 ?
N1 Cd1 O1 99.2(2) . . ?
N1 Cd1 O1 144.9(2) 4_556 . ?
N2 Cd1 O1 82.9(2) 4_556 . ?
N2 Cd1 O1 83.4(2) . . ?
O1 Cd1 O1 54.0(3) 4_556 . ?
C2 N1 C1 120.5(7) . . ?
C2 N1 Cd1 120.8(5) . . ?
C1 N1 Cd1 118.7(5) . . ?
C8 N2 C4 118.6(7) . . ?
C8 N2 Cd1 125.4(5) . . ?
C4 N2 Cd1 115.9(4) . . ?
C1 N3 H3 120.0 . . ?
C9 O1 Cd1 93.0(6) . . ?
H2A O2 H2B 108.4 . . ?
H2A O2 H2C 110.0 . . ?
H2B O2 H2C 110.0 . . ?
H3A O3 H3B 108.4 . . ?
H3A O3 H3C 110.0 . . ?
H3B O3 H3C 110.0 . . ?
N3 C1 N1 120.8(4) . . ?
N3 C1 N1 120.8(4) . 6_565 ?
N1 C1 N1 118.3(9) . 6_565 ?
N1 C2 C3 121.4(7) . . ?
N1 C2 C4 116.1(6) . . ?
C3 C2 C4 122.5(7) . . ?
C2 C3 C2 118.0(9) 6_565 . ?
C2 C3 H3D 121.0 6_565 . ?
C2 C3 H3D 121.0 . . ?
N2 C4 C5 121.9(7) . . ?
N2 C4 C2 116.5(6) . . ?
C5 C4 C2 121.6(7) . . ?
C6 C5 C4 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 118.2(8) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N2 C8 C7 122.9(8) . . ?
N2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
O1 C9 O1 120.0(12) . 4_556 ?
O1 C9 C10 107.3(11) . 4_556 ?
O1 C9 C10 125.5(12) 4_556 4_556 ?
O1 C9 C10 125.5(12) . . ?
O1 C9 C10 107.3(11) 4_556 . ?
C10 C9 C10 57.4(15) 4_556 . ?
C10 C10 C10 86.2(13) 2_565 4_556 ?
C10 C10 C9 143(3) 2_565 . ?
C10 C10 C9 61.3(8) 4_556 . ?
C10 C10 C10 57.4(14) 2_565 3_566 ?
C10 C10 C10 36.4(12) 4_556 3_566 ?
C9 C10 C10 96.4(15) . 3_566 ?
C10 C10 H10A 65.7 2_565 . ?
C10 C10 H10A 117.1 4_556 . ?
C9 C10 H10A 112.7 . . ?
C10 C10 H10A 114.4 3_566 . ?
C10 C10 H10B 101.8 2_565 . ?
C10 C10 H10B 133.2 4_556 . ?
C9 C10 H10B 112.4 . . ?
C10 C10 H10B 112.8 3_566 . ?
H10A C10 H10B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.134
#===END

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 727496'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Cd N5 O7'
_chemical_formula_weight         531.81

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           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   14.2332(15)
_cell_length_b                   17.1597(18)
_cell_length_c                   8.6468(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.428(2)
_cell_angle_gamma                90.00
_cell_volume                     2062.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3132
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.53

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8337
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5044
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2781
_reflns_number_gt                2450
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0813P)²+1.6296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_number_reflns         2781
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.24875(5) 0.69373(3) 0.80139(6) 0.02973(19) Uani 1 1 d . . .
N1 N 0.0811(8) 0.7386(5) 0.4594(12) 0.067(3) Uani 1 1 d . . .
H1A H 0.0412 0.7622 0.3855 0.081 Uiso 1 1 calc R . .
H1B H 0.1240 0.7647 0.5241 0.081 Uiso 1 1 calc R . .
N2 N 0.1412(5) 0.6274(4) 0.5901(8) 0.0306(16) Uani 1 1 d . . .
N3 N 0.0083(6) 0.6236(4) 0.3696(9) 0.0370(18) Uani 1 1 d . . .
N4 N 0.2692(5) 0.5613(4) 0.8281(9) 0.031(2) Uani 1 1 d . . .
N5 N -0.1374(6) 0.3889(5) 0.1403(10) 0.048(2) Uani 1 1 d . . .
O1 O 0.3037(4) 0.7617(4) 0.6151(8) 0.0401(15) Uani 1 1 d . . .
O2 O 0.4194(6) 0.6859(4) 0.7364(9) 0.0395(17) Uani 1 1 d . . .
O3 O 0.6432(5) 0.7065(4) 0.3355(8) 0.0410(16) Uani 1 1 d . . .
O4 O 0.6220(6) 0.8173(4) 0.4465(10) 0.0402(17) Uani 1 1 d . . .
O5 O 0.3557(6) 0.7304(5) 1.0405(10) 0.061(2) Uani 1 1 d . . .
H5A H 0.3425 0.7787 1.0343 0.074 Uiso 1 1 d R . .
H5B H 0.3993 0.7224 0.9889 0.074 Uiso 1 1 d R . .
O6 O 0.0533(8) 0.9296(6) 0.6858(11) 0.085(3) Uani 1 1 d . . .
H6A H 0.0806 0.8886 0.7287 0.103 Uiso 1 1 d R . .
H6B H 0.0559 0.9294 0.5885 0.103 Uiso 1 1 d R . .
O7 O 0.0607(8) 0.9317(7) 0.3595(13) 0.073(3) Uani 1 1 d . . .
H7A H 0.0174 0.8993 0.3177 0.087 Uiso 1 1 d R . .
H7B H 0.0550 0.9723 0.3020 0.087 Uiso 1 1 d R . .
C1 C 0.3877(8) 0.7361(7) 0.6307(13) 0.036(3) Uani 1 1 d . . .
C2 C 0.4500(7) 0.7666(6) 0.5260(13) 0.040(2) Uani 1 1 d . . .
H2A H 0.4841 0.8120 0.5762 0.049 Uiso 1 1 calc R . .
H2B H 0.4090 0.7836 0.4273 0.049 Uiso 1 1 calc R . .
C3 C 0.5231(9) 0.7096(6) 0.4881(16) 0.047(3) Uani 1 1 d . . .
H3A H 0.5526 0.6818 0.5839 0.057 Uiso 1 1 calc R . .
H3B H 0.4900 0.6717 0.4124 0.057 Uiso 1 1 calc R . .
C4 C 0.6011(8) 0.7482(8) 0.4209(13) 0.039(3) Uani 1 1 d . . .
C5 C 0.0765(7) 0.6614(5) 0.4736(11) 0.035(2) Uani 1 1 d . . .
C6 C 0.0057(6) 0.5462(5) 0.3827(10) 0.0298(18) Uani 1 1 d . . .
C7 C 0.0710(6) 0.5065(5) 0.4965(11) 0.0331(19) Uani 1 1 d . . .
H7 H 0.0697 0.4525 0.5035 0.040 Uiso 1 1 calc R . .
C8 C 0.1385(7) 0.5502(6) 0.6000(11) 0.028(2) Uani 1 1 d . . .
C9 C 0.2132(6) 0.5127(6) 0.7263(11) 0.0284(18) Uani 1 1 d . . .
C10 C 0.2248(7) 0.4336(6) 0.7372(12) 0.035(2) Uani 1 1 d . . .
H10 H 0.1853 0.4008 0.6658 0.042 Uiso 1 1 calc R . .
C11 C 0.2965(8) 0.4032(6) 0.8564(14) 0.044(3) Uani 1 1 d . . .
H11 H 0.3050 0.3496 0.8667 0.053 Uiso 1 1 calc R . .
C12 C 0.3544(7) 0.4526(6) 0.9587(11) 0.042(2) Uani 1 1 d . . .
H12 H 0.4037 0.4335 1.0382 0.051 Uiso 1 1 calc R . .
C13 C 0.3378(7) 0.5309(6) 0.9408(13) 0.034(2) Uani 1 1 d . . .
H13 H 0.3765 0.5646 1.0112 0.041 Uiso 1 1 calc R . .
C14 C -0.0701(8) 0.4260(6) 0.2422(13) 0.034(3) Uani 1 1 d . . .
H14 H -0.0189 0.3975 0.3001 0.040 Uiso 1 1 calc R . .
C15 C -0.0722(6) 0.5062(6) 0.2669(10) 0.0334(19) Uani 1 1 d . . .
C16 C -0.1491(7) 0.5465(6) 0.1783(12) 0.045(2) Uani 1 1 d . . .
H16 H -0.1528 0.6001 0.1903 0.054 Uiso 1 1 calc R . .
C17 C -0.2193(8) 0.5091(7) 0.0740(14) 0.062(3) Uani 1 1 d . . .
H17 H -0.2715 0.5361 0.0147 0.074 Uiso 1 1 calc R . .
C18 C -0.2106(8) 0.4294(7) 0.0590(13) 0.053(3) Uani 1 1 d . . .
H18 H -0.2586 0.4030 -0.0117 0.064 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.260(6) . ?
Cd1 N4 2.296(8) . ?
Cd1 O3 2.338(7) 4_465 ?
Cd1 O5 2.373(8) . ?
Cd1 N2 2.402(7) . ?
Cd1 O4 2.417(8) 4_465 ?
Cd1 O2 2.611(8) . ?
Cd1 C4 2.723(11) 4_465 ?
N1 C5 1.333(13) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C8 1.329(12) . ?
N2 C5 1.344(11) . ?
N3 C6 1.333(11) . ?
N3 C5 1.340(12) . ?
N4 C13 1.329(12) . ?
N4 C9 1.343(11) . ?
N5 C14 1.318(13) . ?
N5 C18 1.322(14) . ?
O1 C1 1.254(13) . ?
O2 C1 1.267(14) . ?
O3 C4 1.268(14) . ?
O3 Cd1 2.338(7) 4_564 ?
O4 C4 1.231(14) . ?
O4 Cd1 2.417(8) 4_564 ?
O5 H5A 0.8501 . ?
O5 H5B 0.8502 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
C1 C2 1.491(15) . ?
C2 C3 1.513(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.513(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 Cd1 2.723(11) 4_564 ?
C6 C7 1.379(13) . ?
C6 C15 1.492(12) . ?
C7 C8 1.384(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.496(13) . ?
C9 C10 1.369(14) . ?
C10 C11 1.386(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.394(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(13) . ?
C16 C17 1.354(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N4 121.8(3) . . ?
O1 Cd1 O3 92.4(2) . 4_465 ?
N4 Cd1 O3 141.5(3) . 4_465 ?
O1 Cd1 O5 103.2(3) . . ?
N4 Cd1 O5 97.5(3) . . ?
O3 Cd1 O5 90.3(3) 4_465 . ?
O1 Cd1 N2 87.9(2) . . ?
N4 Cd1 N2 69.8(2) . . ?
O3 Cd1 N2 97.0(2) 4_465 . ?
O5 Cd1 N2 166.5(3) . . ?
O1 Cd1 O4 145.3(2) . 4_465 ?
N4 Cd1 O4 87.9(3) . 4_465 ?
O3 Cd1 O4 54.6(2) 4_465 4_465 ?
O5 Cd1 O4 88.8(3) . 4_465 ?
N2 Cd1 O4 86.2(3) . 4_465 ?
O1 Cd1 O2 52.6(2) . . ?
N4 Cd1 O2 82.4(2) . . ?
O3 Cd1 O2 135.8(2) 4_465 . ?
O5 Cd1 O2 75.5(3) . . ?
N2 Cd1 O2 106.4(3) . . ?
O4 Cd1 O2 160.2(2) 4_465 . ?
O1 Cd1 C4 119.7(3) . 4_465 ?
N4 Cd1 C4 114.5(4) . 4_465 ?
O3 Cd1 C4 27.7(3) 4_465 4_465 ?
O5 Cd1 C4 88.6(3) . 4_465 ?
N2 Cd1 C4 92.6(3) . 4_465 ?
O4 Cd1 C4 26.9(3) 4_465 4_465 ?
O2 Cd1 C4 158.5(3) . 4_465 ?
C5 N1 H1A 120.0 . . ?
C5 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C8 N2 C5 117.1(8) . . ?
C8 N2 Cd1 116.5(6) . . ?
C5 N2 Cd1 126.0(6) . . ?
C6 N3 C5 117.0(8) . . ?
C13 N4 C9 118.3(9) . . ?
C13 N4 Cd1 121.4(7) . . ?
C9 N4 Cd1 120.3(5) . . ?
C14 N5 C18 118.6(10) . . ?
C1 O1 Cd1 102.2(7) . . ?
C1 O2 Cd1 85.3(7) . . ?
C4 O3 Cd1 93.3(7) . 4_564 ?
C4 O4 Cd1 90.5(6) . 4_564 ?
Cd1 O5 H5A 96.5 . . ?
Cd1 O5 H5B 84.5 . . ?
H5A O5 H5B 107.5 . . ?
H6A O6 H6B 108.4 . . ?
H7A O7 H7B 108.5 . . ?
O1 C1 O2 119.9(10) . . ?
O1 C1 C2 119.4(10) . . ?
O2 C1 C2 120.7(10) . . ?
C1 C2 C3 115.5(9) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 113.3(9) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
O4 C4 O3 121.5(10) . . ?
O4 C4 C3 121.4(10) . . ?
O3 C4 C3 117.0(11) . . ?
O4 C4 Cd1 62.6(6) . 4_564 ?
O3 C4 Cd1 59.0(5) . 4_564 ?
C3 C4 Cd1 175.4(8) . 4_564 ?
N1 C5 N3 117.5(8) . . ?
N1 C5 N2 117.4(8) . . ?
N3 C5 N2 125.1(8) . . ?
N3 C6 C7 121.7(8) . . ?
N3 C6 C15 115.6(8) . . ?
C7 C6 C15 122.8(8) . . ?
C6 C7 C8 117.5(9) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N2 C8 C7 121.6(8) . . ?
N2 C8 C9 116.7(8) . . ?
C7 C8 C9 121.7(9) . . ?
N4 C9 C10 121.7(9) . . ?
N4 C9 C8 116.1(8) . . ?
C10 C9 C8 122.2(9) . . ?
C9 C10 C11 118.9(9) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.6(9) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 118.1(9) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N4 C13 C12 123.5(11) . . ?
N4 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N5 C14 C15 122.9(10) . . ?
N5 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 116.8(9) . . ?
C16 C15 C6 121.9(9) . . ?
C14 C15 C6 121.3(9) . . ?
C17 C16 C15 121.1(10) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 117.6(10) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
N5 C18 C17 123.1(9) . . ?
N5 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.119

