# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1062162'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 Cd N2 O5, O'
_chemical_formula_sum            'C17 H18 Cd N2 O6'
_chemical_formula_weight         458.74

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.197(2)
_cell_length_b                   18.032(5)
_cell_length_c                   12.981(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.558(5)
_cell_angle_gamma                90.00
_cell_volume                     1857.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5379
_cell_measurement_theta_min      2.2589
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920.0
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8941
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14529
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4236
_reflns_number_gt                3685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0514P)²+1.0780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4236
_refine_ls_number_parameters     235
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.249
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003

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 -0.89923(3) 0.383510(13) 0.354465(18) 0.03286(10) Uani 1 1 d . . .
C1 C -0.9757(5) 0.2376(2) 0.2778(3) 0.0389(8) Uani 1 1 d . . .
C2 C -1.0267(5) 0.1645(2) 0.2243(3) 0.0399(8) Uani 1 1 d . . .
H2A H -1.1171 0.1637 0.1644 0.048 Uiso 1 1 calc R . .
C3 C -0.9516(5) 0.1022(2) 0.2569(3) 0.0419(9) Uani 1 1 d . . .
H3A H -0.8600 0.1034 0.3161 0.050 Uiso 1 1 calc R . .
C4 C -1.0026(5) 0.0283(2) 0.2057(3) 0.0392(8) Uani 1 1 d . . .
C5 C -0.5363(5) 0.3751(2) 0.2803(3) 0.0463(9) Uani 1 1 d . . .
H5A H -0.4876 0.3649 0.3517 0.056 Uiso 1 1 calc R . .
C6 C -0.4343(5) 0.3756(2) 0.2111(3) 0.0488(10) Uani 1 1 d . . .
H6A H -0.3194 0.3666 0.2360 0.059 Uiso 1 1 calc R . .
C7 C -0.5029(5) 0.3898(3) 0.1041(3) 0.0511(11) Uani 1 1 d . . .
C8 C -0.6740(6) 0.4032(4) 0.0738(3) 0.0690(15) Uani 1 1 d . . .
H8A H -0.7263 0.4127 0.0027 0.083 Uiso 1 1 calc R . .
C9 C -0.7680(5) 0.4025(3) 0.1479(3) 0.0596(12) Uani 1 1 d . . .
H9A H -0.8828 0.4125 0.1252 0.072 Uiso 1 1 calc R . .
C10 C -0.6504(8) 0.4389(3) -0.4296(4) 0.0876(16) Uani 1 1 d U . .
H10A H -0.6922 0.4842 -0.4594 0.105 Uiso 1 1 calc R . .
C11 C -0.5451(9) 0.4394(3) -0.3273(5) 0.0929(17) Uani 1 1 d U . .
H11A H -0.5199 0.4843 -0.2915 0.112 Uiso 1 1 calc R . .
C12 C -0.4802(5) 0.3778(2) -0.2799(3) 0.0464(9) Uani 1 1 d U . .
C13 C -0.5280(9) 0.3170(3) -0.3352(5) 0.0926(16) Uani 1 1 d U . .
H13A H -0.4885 0.2713 -0.3061 0.111 Uiso 1 1 calc R . .
C14 C -0.6372(9) 0.3199(3) -0.4369(4) 0.0907(16) Uani 1 1 d U . .
H14A H -0.6711 0.2752 -0.4715 0.109 Uiso 1 1 calc R . .
C15 C -0.3928(6) 0.3881(3) 0.0265(4) 0.0728(17) Uani 1 1 d . . .
H15A H -0.3210 0.3445 0.0412 0.087 Uiso 1 1 calc R . .
H15B H -0.3202 0.4313 0.0386 0.087 Uiso 1 1 calc R . .
C16 C -0.4892(5) 0.3866(3) -0.0897(3) 0.0583(13) Uani 1 1 d . . .
H16A H -0.5522 0.4325 -0.1065 0.070 Uiso 1 1 calc R . .
H16B H -0.5698 0.3462 -0.1006 0.070 Uiso 1 1 calc R . .
C17 C -0.3761(5) 0.3772(3) -0.1663(3) 0.0572(13) Uani 1 1 d . . .
H17A H -0.2944 0.4172 -0.1556 0.069 Uiso 1 1 calc R . .
H17B H -0.3151 0.3307 -0.1516 0.069 Uiso 1 1 calc R . .
O1 O -1.0382(4) 0.29486(15) 0.2272(2) 0.0492(7) Uani 1 1 d . . .
O1W O -1.1107(4) 0.37722(15) 0.4451(2) 0.0476(7) Uani 1 1 d D . .
H1WA H -1.1147 0.3337 0.4695 0.071 Uiso 1 1 d RD . .
H1WB H -1.1036 0.4054 0.4985 0.071 Uiso 1 1 d RD . .
O2 O -0.8769(4) 0.24071(18) 0.3676(2) 0.0595(8) Uani 1 1 d . . .
O2W O 0.9173(5) 0.2685(2) 0.0093(3) 0.0787(11) Uani 1 1 d . . .
O3 O -0.9479(4) -0.02761(15) 0.2606(2) 0.0522(7) Uani 1 1 d . . .
O4 O -1.0973(4) 0.02436(16) 0.1141(2) 0.0510(7) Uani 1 1 d . . .
N1 N -0.7027(4) 0.38845(18) 0.2504(3) 0.0429(7) Uani 1 1 d . . .
N2 N -0.6938(4) 0.37998(16) -0.4858(3) 0.0423(7) Uani 1 1 d U . .


_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 N2 2.321(3) 1_556 ?
Cd1 O3 2.330(3) 2_355 ?
Cd1 O1W 2.330(3) . ?
Cd1 N1 2.350(3) . ?
Cd1 O1 2.374(3) . ?
Cd1 O4 2.574(3) 2_355 ?
Cd1 O2 2.584(3) . ?
C1 O2 1.243(4) . ?
C1 O1 1.261(5) . ?
C1 C2 1.499(5) . ?
C2 C3 1.300(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.500(5) . ?
C3 H3A 0.9300 . ?
C4 O4 1.249(5) . ?
C4 O3 1.251(5) . ?
C5 N1 1.343(5) . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.386(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.380(6) . ?
C7 C15 1.511(6) . ?
C8 C9 1.375(6) . ?
C8 H8A 0.9300 . ?
C9 N1 1.328(5) . ?
C9 H9A 0.9300 . ?
C10 N2 1.288(6) . ?
C10 C11 1.390(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.316(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.315(6) . ?
C12 C17 1.507(5) . ?
C13 C14 1.398(7) . ?
C13 H13A 0.9300 . ?
C14 N2 1.282(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.518(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.529(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8501 . ?
O3 Cd1 2.330(3) 2_345 ?
O4 Cd1 2.574(3) 2_345 ?
N2 Cd1 2.321(3) 1_554 ?

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
N2 Cd1 O3 138.10(10) 1_556 2_355 ?
N2 Cd1 O1W 90.71(12) 1_556 . ?
O3 Cd1 O1W 90.51(10) 2_355 . ?
N2 Cd1 N1 93.80(12) 1_556 . ?
O3 Cd1 N1 86.63(11) 2_355 . ?
O1W Cd1 N1 175.43(10) . . ?
N2 Cd1 O1 135.80(10) 1_556 . ?
O3 Cd1 O1 86.00(11) 2_355 . ?
O1W Cd1 O1 91.77(10) . . ?
N1 Cd1 O1 84.48(11) . . ?
N2 Cd1 O4 85.40(10) 1_556 2_355 ?
O3 Cd1 O4 52.94(10) 2_355 2_355 ?
O1W Cd1 O4 85.91(9) . 2_355 ?
N1 Cd1 O4 95.18(10) . 2_355 ?
O1 Cd1 O4 138.79(9) . 2_355 ?
N2 Cd1 O2 83.69(10) 1_556 . ?
O3 Cd1 O2 138.21(10) 2_355 . ?
O1W Cd1 O2 88.14(10) . . ?
N1 Cd1 O2 91.62(11) . . ?
O1 Cd1 O2 52.32(9) . . ?
O4 Cd1 O2 167.49(10) 2_355 . ?
O2 C1 O1 122.4(3) . . ?
O2 C1 C2 120.9(3) . . ?
O1 C1 C2 116.7(3) . . ?
C3 C2 C1 123.8(4) . . ?
C3 C2 H2A 118.1 . . ?
C1 C2 H2A 118.1 . . ?
C2 C3 C4 124.6(4) . . ?
C2 C3 H3A 117.7 . . ?
C4 C3 H3A 117.7 . . ?
O4 C4 O3 123.0(3) . . ?
O4 C4 C3 120.7(3) . . ?
O3 C4 C3 116.3(3) . . ?
N1 C5 C6 123.4(4) . . ?
N1 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 116.4(4) . . ?
C8 C7 C15 123.3(4) . . ?
C6 C7 C15 120.3(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
N1 C9 C8 123.2(4) . . ?
N1 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
N2 C10 C11 124.3(5) . . ?
N2 C10 H10A 117.9 . . ?
C11 C10 H10A 117.9 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 114.8(5) . . ?
C13 C12 C17 123.1(4) . . ?
C11 C12 C17 121.7(4) . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
N2 C14 C13 124.5(5) . . ?
N2 C14 H14A 117.8 . . ?
C13 C14 H14A 117.8 . . ?
C7 C15 C16 114.4(4) . . ?
C7 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C7 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 113.5(4) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C12 C17 C16 110.4(4) . . ?
C12 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C1 O1 Cd1 97.3(2) . . ?
Cd1 O1W H1WA 109.7 . . ?
Cd1 O1W H1WB 118.4 . . ?
H1WA O1W H1WB 104.4 . . ?
C1 O2 Cd1 87.9(2) . . ?
C4 O3 Cd1 97.5(2) . 2_345 ?
C4 O4 Cd1 86.2(2) . 2_345 ?
C9 N1 C5 116.6(4) . . ?
C9 N1 Cd1 114.9(3) . . ?
C5 N1 Cd1 128.3(3) . . ?
C14 N2 C10 113.8(4) . . ?
C14 N2 Cd1 123.8(3) . 1_554 ?
C10 N2 Cd1 121.2(3) . 1_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.082
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1062163'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cd N4 O4, 5(O)'
_chemical_formula_sum            'C30 H30 Cd N4 O9'
_chemical_formula_weight         702.99

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3510(5)
_cell_length_b                   12.0189(7)
_cell_length_c                   16.2548(6)
_cell_angle_alpha                78.851(4)
_cell_angle_beta                 84.234(4)
_cell_angle_gamma                74.569(5)
_cell_volume                     1725.45(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4362
_cell_measurement_theta_min      2.8450
_cell_measurement_theta_max      26.9790

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716.0
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_min  0.83638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13062
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6078
_reflns_number_gt                5156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.1408P)²+2.9034P] 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         6078
_refine_ls_number_parameters     347
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2122
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.731
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.83894(8) 0.54621(6) 0.27466(4) 0.0434(3) Uani 1 1 d . . .
C1 C 0.9101(13) 0.5070(10) 0.1111(6) 0.051(3) Uani 1 1 d . . .
C2 C 0.9407(13) 0.4917(9) 0.0224(6) 0.049(2) Uani 1 1 d . . .
H2A H 0.8710 0.4689 -0.0030 0.059 Uiso 1 1 calc R . .
C3 C 0.6139(13) 0.5248(12) 0.3951(8) 0.064(3) Uani 1 1 d . . .
C4 C 0.4981(13) 0.4991(12) 0.4611(7) 0.064(3) Uani 1 1 d . . .
H4A H 0.4168 0.4802 0.4440 0.076 Uiso 1 1 calc R . .
C5 C 1.0868(15) 0.3059(12) 0.3380(10) 0.0734(17) Uani 1 1 d U . .
H5A H 1.1458 0.3584 0.3331 0.088 Uiso 1 1 calc R . .
C6 C 1.1495(16) 0.1899(12) 0.3631(10) 0.0780(17) Uani 1 1 d U . .
H6A H 1.2497 0.1648 0.3744 0.094 Uiso 1 1 calc R . .
C7 C 1.0655(16) 0.1088(12) 0.3721(11) 0.0781(16) Uani 1 1 d U . .
C8 C 0.9252(16) 0.1504(12) 0.3494(10) 0.0750(17) Uani 1 1 d U . .
H8A H 0.8659 0.0993 0.3496 0.090 Uiso 1 1 calc R . .
C9 C 0.8699(16) 0.2672(11) 0.3261(9) 0.0714(17) Uani 1 1 d U . .
H9A H 0.7705 0.2937 0.3132 0.086 Uiso 1 1 calc R . .
C10 C 1.0189(14) -0.3693(11) 0.4022(8) 0.0613(15) Uani 1 1 d U . .
H10A H 0.9502 -0.3954 0.4415 0.074 Uiso 1 1 calc R . .
C11 C 1.1135(14) -0.3148(11) 0.4276(9) 0.0642(15) Uani 1 1 d U . .
H11A H 1.1069 -0.3044 0.4832 0.077 Uiso 1 1 calc R . .
C12 C 1.2184(15) -0.2749(12) 0.3726(9) 0.0667(14) Uani 1 1 d U . .
C13 C 1.2208(14) -0.2956(11) 0.2918(9) 0.0657(15) Uani 1 1 d U . .
H13A H 1.2894 -0.2717 0.2514 0.079 Uiso 1 1 calc R . .
C14 C 1.1241(13) -0.3503(11) 0.2710(8) 0.0624(15) Uani 1 1 d U . .
H14A H 1.1299 -0.3636 0.2161 0.075 Uiso 1 1 calc R . .
C15 C 1.1274(17) -0.0232(12) 0.4078(11) 0.0803(18) Uani 1 1 d U . .
H15A H 1.1449 -0.0323 0.4668 0.096 Uiso 1 1 calc R . .
H15B H 1.0541 -0.0653 0.4032 0.096 Uiso 1 1 calc R . .
C16 C 1.2635(16) -0.0731(12) 0.3639(10) 0.0765(17) Uani 1 1 d U . .
H16A H 1.3391 -0.0347 0.3714 0.092 Uiso 1 1 calc R . .
H16B H 1.2479 -0.0605 0.3043 0.092 Uiso 1 1 calc R . .
C17 C 1.3176(15) -0.2087(11) 0.3981(10) 0.0717(15) Uani 1 1 d U . .
H17A H 1.4184 -0.2380 0.3765 0.086 Uiso 1 1 calc R . .
H17B H 1.3182 -0.2217 0.4589 0.086 Uiso 1 1 calc R . .
C18 C 0.7119(18) 0.8366(13) 0.2489(10) 0.0793(18) Uani 1 1 d U . .
H18A H 0.7792 0.8292 0.2893 0.095 Uiso 1 1 calc R . .
C19 C 0.6275(18) 0.9468(13) 0.2193(9) 0.0825(18) Uani 1 1 d U . .
H19A H 0.6417 1.0115 0.2376 0.099 Uiso 1 1 calc R . .
C20 C 0.5220(19) 0.9614(14) 0.1622(10) 0.0843(17) Uani 1 1 d U . .
C21 C 0.5091(18) 0.8591(13) 0.1393(10) 0.0817(18) Uani 1 1 d U . .
H21A H 0.4377 0.8624 0.1024 0.098 Uiso 1 1 calc R . .
C22 C 0.6007(17) 0.7542(13) 0.1706(9) 0.0784(18) Uani 1 1 d U . .
H22A H 0.5897 0.6878 0.1532 0.094 Uiso 1 1 calc R . .
C23 C -0.1113(16) 1.1669(12) -0.0588(8) 0.124(3) Uiso 1 1 d DU . .
H23A H -0.1189 1.1512 -0.1119 0.149 Uiso 1 1 calc R . .
C24 C 0.0223(13) 1.1683(13) -0.0341(7) 0.112(2) Uiso 1 1 d DU . .
H24A H 0.1063 1.1535 -0.0702 0.134 Uiso 1 1 calc R . .
C25 C 0.0336(12) 1.1913(13) 0.0431(8) 0.110(2) Uani 1 1 d DU . .
C26 C -0.0894(13) 1.2122(14) 0.0955(7) 0.109(2) Uiso 1 1 d DU . .
H26A H -0.0821 1.2276 0.1486 0.131 Uiso 1 1 calc R . .
C27 C -0.2225(13) 1.2107(14) 0.0705(9) 0.124(3) Uiso 1 1 d DU . .
H27A H -0.3066 1.2252 0.1065 0.148 Uiso 1 1 calc R . .
C28 C 0.426(2) 1.0783(14) 0.1306(11) 0.0922(19) Uani 1 1 d U . .
H28A H 0.4793 1.1168 0.0844 0.111 Uiso 1 1 calc R . .
H28B H 0.4075 1.1248 0.1749 0.111 Uiso 1 1 calc R . .
C29 C 0.277(2) 1.0770(15) 0.1008(12) 0.097(2) Uani 1 1 d U . .
H29A H 0.2947 1.0314 0.0560 0.117 Uiso 1 1 calc R . .
H29B H 0.2231 1.0386 0.1468 0.117 Uiso 1 1 calc R . .
C30 C 0.1823(14) 1.1980(16) 0.0696(10) 0.105(2) Uani 1 1 d DU . .
H30A H 0.2338 1.2360 0.0222 0.125 Uiso 1 1 calc R . .
H30B H 0.1656 1.2448 0.1137 0.125 Uiso 1 1 calc R . .
O1 O 1.0086(10) 0.5239(9) 0.1507(5) 0.064(2) Uani 1 1 d . . .
O1W O 0.3134(19) 0.4044(16) 0.1586(11) 0.143(5) Uiso 1 1 d . . .
O2 O 0.7863(9) 0.5032(9) 0.1450(5) 0.067(2) Uani 1 1 d . . .
O2W O 0.458(2) 0.3418(19) 0.3056(13) 0.166(7) Uiso 1 1 d . . .
O3W O 0.642(3) 0.751(3) 0.4993(18) 0.246(12) Uiso 1 1 d . . .
O3 O 0.7102(11) 0.5690(10) 0.4125(6) 0.077(3) Uani 1 1 d . . .
O4W O 0.520(4) 0.540(3) 0.065(2) 0.316(18) Uiso 1 1 d . . .
O4 O 0.6086(9) 0.5006(8) 0.3237(5) 0.068(2) Uani 1 1 d . . .
O5W O 0.573(4) 0.103(3) 0.398(2) 0.316(18) Uiso 1 1 d . . .
N1 N 0.9469(12) 0.3471(9) 0.3204(8) 0.0687(16) Uani 1 1 d U . .
N2 N 1.0212(11) -0.3864(9) 0.3241(6) 0.0587(14) Uani 1 1 d U . .
N3 N 0.7034(14) 0.7401(10) 0.2237(8) 0.0756(17) Uani 1 1 d U . .
N4 N -0.2335(13) 1.1881(13) -0.0066(9) 0.130(3) Uiso 1 1 d DU . .


_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 N2 2.338(10) 1_565 ?
Cd1 N1 2.340(11) . ?
Cd1 N3 2.369(12) . ?
Cd1 O4 2.385(8) . ?
Cd1 O2 2.391(8) . ?
Cd1 O1 2.447(8) . ?
Cd1 O3 2.462(9) . ?
Cd1 C3 2.755(11) . ?
Cd1 C1 2.775(11) . ?
C1 O2 1.240(14) . ?
C1 O1 1.255(14) . ?
C1 C2 1.478(15) . ?
C2 C2 1.30(2) 2_765 ?
C2 H2A 0.9300 . ?
C3 O3 1.241(18) . ?
C3 O4 1.258(17) . ?
C3 C4 1.495(15) . ?
C4 C4 1.27(3) 2_666 ?
C4 H4A 0.9300 . ?
C5 N1 1.309(17) . ?
C5 C6 1.359(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(19) . ?
C6 H6A 0.9300 . ?
C7 C8 1.34(2) . ?
C7 C15 1.553(19) . ?
C8 C9 1.353(19) . ?
C8 H8A 0.9300 . ?
C9 N1 1.329(16) . ?
C9 H9A 0.9300 . ?
C10 N2 1.323(15) . ?
C10 C11 1.367(18) . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(18) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(19) . ?
C12 C17 1.505(18) . ?
C13 C14 1.352(18) . ?
C13 H13A 0.9300 . ?
C14 N2 1.330(15) . ?
C14 H14A 0.9300 . ?
C15 C16 1.44(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.577(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.328(18) . ?
C18 C19 1.37(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.38(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.39(2) . ?
C20 C28 1.48(2) . ?
C21 C22 1.36(2) . ?
C21 H21A 0.9300 . ?
C22 N3 1.310(18) . ?
C22 H22A 0.9300 . ?
C23 N4 1.351(7) . ?
C23 C24 1.356(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.356(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.358(7) . ?
C25 C30 1.523(9) . ?
C26 C27 1.353(7) . ?
C26 H26A 0.9300 . ?
C27 N4 1.352(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.52(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.51(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N2 Cd1 2.338(10) 1_545 ?

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
N2 Cd1 N1 95.6(3) 1_565 . ?
N2 Cd1 N3 91.7(4) 1_565 . ?
N1 Cd1 N3 172.6(4) . . ?
N2 Cd1 O4 138.6(3) 1_565 . ?
N1 Cd1 O4 85.6(3) . . ?
N3 Cd1 O4 88.3(4) . . ?
N2 Cd1 O2 137.2(3) 1_565 . ?
N1 Cd1 O2 90.0(4) . . ?
N3 Cd1 O2 85.2(4) . . ?
O4 Cd1 O2 84.0(3) . . ?
N2 Cd1 O1 84.8(3) 1_565 . ?
N1 Cd1 O1 85.3(4) . . ?
N3 Cd1 O1 96.3(4) . . ?
O4 Cd1 O1 136.3(3) . . ?
O2 Cd1 O1 53.3(3) . . ?
N2 Cd1 O3 84.9(3) 1_565 . ?
N1 Cd1 O3 92.3(4) . . ?
N3 Cd1 O3 87.5(4) . . ?
O4 Cd1 O3 53.8(3) . . ?
O2 Cd1 O3 137.4(3) . . ?
O1 Cd1 O3 169.1(3) . . ?
N2 Cd1 C3 111.5(4) 1_565 . ?
N1 Cd1 C3 87.2(4) . . ?
N3 Cd1 C3 89.3(4) . . ?
O4 Cd1 C3 27.1(4) . . ?
O2 Cd1 C3 111.1(4) . . ?
O1 Cd1 C3 162.6(4) . . ?
O3 Cd1 C3 26.8(4) . . ?
N2 Cd1 C1 111.2(3) 1_565 . ?
N1 Cd1 C1 88.1(4) . . ?
N3 Cd1 C1 90.1(4) . . ?
O4 Cd1 C1 110.2(3) . . ?
O2 Cd1 C1 26.5(3) . . ?
O1 Cd1 C1 26.9(3) . . ?
O3 Cd1 C1 163.8(4) . . ?
C3 Cd1 C1 137.3(4) . . ?
O2 C1 O1 121.0(10) . . ?
O2 C1 C2 119.0(11) . . ?
O1 C1 C2 119.9(10) . . ?
O2 C1 Cd1 59.2(6) . . ?
O1 C1 Cd1 61.9(6) . . ?
C2 C1 Cd1 176.7(8) . . ?
C2 C2 C1 124.1(14) 2_765 . ?
C2 C2 H2A 117.9 2_765 . ?
C1 C2 H2A 117.9 . . ?
O3 C3 O4 122.8(10) . . ?
O3 C3 C4 119.2(13) . . ?
O4 C3 C4 118.0(13) . . ?
O3 C3 Cd1 63.3(6) . . ?
O4 C3 Cd1 59.8(6) . . ?
C4 C3 Cd1 173.8(10) . . ?
C4 C4 C3 125.2(17) 2_666 . ?
C4 C4 H4A 117.4 2_666 . ?
C3 C4 H4A 117.4 . . ?
N1 C5 C6 122.9(12) . . ?
N1 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C5 C6 C7 120.6(13) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 116.2(13) . . ?
C8 C7 C15 120.9(13) . . ?
C6 C7 C15 122.9(13) . . ?
C7 C8 C9 119.6(13) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
N1 C9 C8 124.9(13) . . ?
N1 C9 H9A 117.5 . . ?
C8 C9 H9A 117.5 . . ?
N2 C10 C11 122.5(12) . . ?
N2 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C10 C11 C12 121.5(13) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 C13 115.0(12) . . ?
C11 C12 C17 122.2(13) . . ?
C13 C12 C17 122.7(13) . . ?
C14 C13 C12 120.4(13) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
N2 C14 C13 124.1(13) . . ?
N2 C14 H14A 117.9 . . ?
C13 C14 H14A 117.9 . . ?
C16 C15 C7 111.8(13) . . ?
C16 C15 H15A 109.3 . . ?
C7 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C7 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 110.3(12) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C12 C17 C16 111.3(11) . . ?
C12 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C12 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N3 C18 C19 124.1(14) . . ?
N3 C18 H18A 117.9 . . ?
C19 C18 H18A 117.9 . . ?
C18 C19 C20 119.9(15) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 115.5(14) . . ?
C19 C20 C28 121.5(15) . . ?
C21 C20 C28 123.0(15) . . ?
C22 C21 C20 120.2(15) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
N3 C22 C21 124.6(15) . . ?
N3 C22 H22A 117.7 . . ?
C21 C22 H22A 117.7 . . ?
N4 C23 C24 120.1(6) . . ?
N4 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 C30 120.1(6) . . ?
C26 C25 C30 120.2(7) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
N4 C27 C26 120.2(6) . . ?
N4 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C20 C28 C29 114.9(15) . . ?
C20 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
C20 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 113.1(14) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C25 110.6(14) . . ?
C29 C30 H30A 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C1 O1 Cd1 91.3(7) . . ?
C1 O2 Cd1 94.3(7) . . ?
C3 O3 Cd1 89.9(8) . . ?
C3 O4 Cd1 93.1(8) . . ?
C5 N1 C9 115.5(12) . . ?
C5 N1 Cd1 123.1(9) . . ?
C9 N1 Cd1 121.3(9) . . ?
C10 N2 C14 116.4(11) . . ?
C10 N2 Cd1 123.0(8) . 1_545 ?
C14 N2 Cd1 120.2(8) . 1_545 ?
C22 N3 C18 115.6(13) . . ?
C22 N3 Cd1 117.8(10) . . ?
C18 N3 Cd1 126.3(10) . . ?
C23 N4 C27 120.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.126
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1062164'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 Cd2 N5 O11, 6(O)'
_chemical_formula_sum            'C32 H38 Cd2 N5 O17'
_chemical_formula_weight         989.49

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   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4668(4)
_cell_length_b                   14.3053(3)
_cell_length_c                   21.8218(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.302(2)
_cell_angle_gamma                90.00
_cell_volume                     4196.92(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5438
_cell_measurement_theta_min      2.8480
_cell_measurement_theta_max      28.1010

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988.0
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_min  0.76832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16188
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7371
_reflns_number_gt                5770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.1072P)²+17.7949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7371
_refine_ls_number_parameters     505
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.005
_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 0.08603(4) 0.14951(4) 0.06780(2) 0.03621(19) Uani 1 1 d . . .
Cd2 Cd -0.09082(5) -0.12967(4) 0.30443(2) 0.0428(2) Uani 1 1 d U . .
C1 C -0.0978(5) 0.0853(5) 0.0960(3) 0.0367(16) Uani 1 1 d . . .
C2 C -0.2020(5) 0.0589(5) 0.1085(3) 0.0393(16) Uani 1 1 d . . .
H2A H -0.2439 0.0693 0.0715 0.047 Uiso 1 1 calc R . .
H2B H -0.2251 0.1004 0.1399 0.047 Uiso 1 1 calc R . .
C3 C -0.2159(5) -0.0411(5) 0.1291(3) 0.0381(16) Uani 1 1 d . . .
H3A H -0.2866 -0.0537 0.1298 0.046 Uiso 1 1 calc R . .
H3B H -0.1890 -0.0825 0.0990 0.046 Uiso 1 1 calc R . .
C4 C -0.1675(5) -0.0642(5) 0.1917(3) 0.0393(16) Uani 1 1 d . . .
C5 C -0.0372(13) -0.0552(9) 0.4217(5) 0.109(2) Uani 1 1 d DU . .
C6 C -0.0454(7) -0.0015(9) 0.4801(5) 0.113(2) Uani 1 1 d DU . .
H6A H -0.0651 0.0621 0.4699 0.136 Uiso 1 1 calc R . .
H6B H -0.0979 -0.0291 0.5028 0.136 Uiso 1 1 calc R . .
C7 C 0.1609(6) 0.3621(5) 0.0334(4) 0.0468(19) Uani 1 1 d . . .
H7A H 0.2098 0.3301 0.0134 0.056 Uiso 1 1 calc R . .
C8 C 0.1598(6) 0.4591(6) 0.0316(3) 0.0490(19) Uani 1 1 d . . .
H8A H 0.2063 0.4909 0.0096 0.059 Uiso 1 1 calc R . .
C9 C 0.0901(6) 0.5083(5) 0.0621(3) 0.0420(18) Uani 1 1 d . . .
C10 C 0.0220(6) 0.4569(6) 0.0923(3) 0.0462(18) Uani 1 1 d . . .
H10A H -0.0271 0.4872 0.1130 0.055 Uiso 1 1 calc R . .
C11 C 0.0259(6) 0.3610(5) 0.0921(4) 0.0468(19) Uani 1 1 d . . .
H11A H -0.0208 0.3280 0.1132 0.056 Uiso 1 1 calc R . .
C12 C 0.2511(6) 0.6566(5) 0.3166(4) 0.0469(19) Uani 1 1 d . . .
H12A H 0.2080 0.6657 0.3479 0.056 Uiso 1 1 calc R . .
C13 C 0.2120(6) 0.6551(6) 0.2580(4) 0.0474(19) Uani 1 1 d . . .
H13A H 0.1440 0.6640 0.2502 0.057 Uiso 1 1 calc R . .
C14 C 0.2719(6) 0.6405(5) 0.2095(4) 0.0434(18) Uani 1 1 d . . .
C15 C 0.3724(6) 0.6293(6) 0.2258(4) 0.050(2) Uani 1 1 d . . .
H15A H 0.4169 0.6191 0.1954 0.060 Uiso 1 1 calc R . .
C16 C 0.4063(6) 0.6332(6) 0.2854(4) 0.050(2) Uani 1 1 d . . .
H16A H 0.4744 0.6268 0.2942 0.060 Uiso 1 1 calc R . .
C17 C 0.0891(7) 0.6126(6) 0.0651(4) 0.053(2) Uani 1 1 d . . .
H17A H 0.0221 0.6350 0.0553 0.064 Uiso 1 1 calc R . .
H17B H 0.1320 0.6377 0.0349 0.064 Uiso 1 1 calc R . .
C18 C 0.1248(7) 0.6480(6) 0.1295(4) 0.054(2) Uani 1 1 d . . .
H18A H 0.1110 0.7144 0.1322 0.065 Uiso 1 1 calc R . .
H18B H 0.0874 0.6164 0.1600 0.065 Uiso 1 1 calc R . .
C19 C 0.2339(7) 0.6319(6) 0.1439(4) 0.052(2) Uani 1 1 d . . .
H19A H 0.2499 0.5697 0.1298 0.062 Uiso 1 1 calc R . .
H19B H 0.2704 0.6759 0.1199 0.062 Uiso 1 1 calc R . .
C20 C 0.3432(5) -0.6172(6) 0.1920(4) 0.0686(17) Uani 1 1 d DU . .
H20A H 0.3474 -0.6229 0.1497 0.082 Uiso 1 1 calc R . .
C21 C 0.2515(6) -0.6088(7) 0.2144(4) 0.0787(18) Uani 1 1 d DU . .
H21A H 0.1960 -0.6088 0.1869 0.094 Uiso 1 1 calc R . .
C22 C 0.2381(5) -0.6006(7) 0.2747(4) 0.0834(17) Uani 1 1 d DU . .
C23 C 0.3231(4) -0.6023(7) 0.3109(4) 0.0715(17) Uani 1 1 d DU . .
H23A H 0.3191 -0.5981 0.3532 0.086 Uiso 1 1 calc R . .
C24 C 0.4131(6) -0.6100(6) 0.2877(3) 0.0607(16) Uani 1 1 d DU . .
H24A H 0.4685 -0.6101 0.3152 0.073 Uiso 1 1 calc R . .
C25 C -0.1006(5) -0.3473(6) 0.2665(4) 0.0529(15) Uani 1 1 d DU . .
H25A H -0.1281 -0.3199 0.2309 0.064 Uiso 1 1 calc R . .
C26 C -0.0891(5) -0.4452(6) 0.2683(4) 0.0578(15) Uani 1 1 d DU . .
H26A H -0.1089 -0.4810 0.2343 0.069 Uiso 1 1 calc R . .
C27 C -0.0495(6) -0.4867(6) 0.3193(5) 0.0588(14) Uani 1 1 d DU . .
C28 C -0.0217(5) -0.4298(6) 0.3681(4) 0.0576(15) Uani 1 1 d DU . .
H28A H 0.0061 -0.4556 0.4042 0.069 Uiso 1 1 calc R . .
C29 C -0.0349(5) -0.3355(6) 0.3634(4) 0.0505(14) Uani 1 1 d DU . .
H29A H -0.0155 -0.2988 0.3971 0.061 Uiso 1 1 calc R . .
C30 C 0.1392(5) -0.5887(8) 0.3022(5) 0.101(2) Uani 1 1 d DU . .
H30A H 0.1464 -0.6164 0.3428 0.121 Uiso 1 1 calc R . .
H30B H 0.1312 -0.5220 0.3084 0.121 Uiso 1 1 calc R . .
C31 C 0.0428(6) -0.6223(8) 0.2748(5) 0.096(2) Uani 1 1 d DU . .
H31A H 0.0426 -0.6898 0.2707 0.116 Uiso 1 1 calc R . .
H31B H 0.0279 -0.5944 0.2349 0.116 Uiso 1 1 calc R . .
C32 C -0.0301(8) -0.5909(7) 0.3202(5) 0.0791(18) Uani 1 1 d DU . .
H32A H -0.0052 -0.6088 0.3611 0.095 Uiso 1 1 calc R . .
H32B H -0.0926 -0.6234 0.3116 0.095 Uiso 1 1 calc R . .
N1 N 0.0938(5) 0.3130(4) 0.0631(3) 0.0401(14) Uani 1 1 d . . .
N2 N 0.3482(5) 0.6457(4) 0.3324(3) 0.0412(14) Uani 1 1 d . . .
N3 N -0.0738(4) -0.2930(4) 0.3135(3) 0.0436(12) Uani 1 1 d DU . .
N4 N 0.4286(5) -0.6176(5) 0.2277(3) 0.0537(14) Uani 1 1 d DU . .
N5 N 0.2734(5) 0.0690(6) 0.0304(3) 0.0547(18) Uani 1 1 d . . .
O1 O -0.0326(3) 0.0256(3) 0.0876(2) 0.0408(12) Uani 1 1 d . . .
O1W O 0.0339(4) 0.1481(4) -0.0331(2) 0.0491(14) Uani 1 1 d . . .
H1WA H 0.0669 0.1878 -0.0525 0.074 Uiso 1 1 d RD . .
H1WB H 0.0386 0.0968 -0.0524 0.074 Uiso 1 1 d RD . .
O2 O -0.0784(4) 0.1715(4) 0.0940(3) 0.0535(14) Uani 1 1 d . . .
O2W O -0.2583(6) -0.1519(6) 0.3269(4) 0.091(3) Uani 1 1 d D . .
H2WA H -0.2613 -0.1684 0.3642 0.137 Uiso 1 1 d RD . .
H2WB H -0.3124 -0.1797 0.3163 0.137 Uiso 1 1 d RD . .
O3 O -0.1428(4) -0.0019(4) 0.2291(2) 0.0562(15) Uani 1 1 d . . .
O3W O -0.1265(6) -0.2695(5) 0.1102(3) 0.076(2) Uani 1 1 d . . .
O4 O -0.1547(5) -0.1493(4) 0.2043(3) 0.0532(14) Uani 1 1 d . . .
O4W O 0.0633(6) -0.2527(5) 0.5173(3) 0.083(2) Uani 1 1 d . . .
O5 O -0.0066(8) -0.1355(5) 0.4216(3) 0.101(2) Uani 1 1 d U . .
O5W O -0.3482(6) -0.2997(6) 0.2523(4) 0.107(3) Uani 1 1 d . . .
O6 O -0.0806(8) -0.0176(6) 0.3763(3) 0.109(2) Uani 1 1 d U . .
O6W O -0.2349(7) 0.2940(6) 0.0519(4) 0.101(3) Uani 1 1 d . . .
O7 O 0.1999(5) 0.0218(5) 0.0451(3) 0.0658(17) Uani 1 1 d . . .
O7W O -0.1347(10) -0.3174(10) 0.5276(5) 0.156(5) Uani 1 1 d . . .
O8 O 0.2648(5) 0.1559(5) 0.0333(3) 0.0667(17) Uani 1 1 d . . .
O8W O 0.1543(15) -0.1626(9) 0.6200(6) 0.227(9) Uani 1 1 d . . .
O9 O 0.3491(5) 0.0339(6) 0.0134(3) 0.084(2) 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 O1W 2.273(5) . ?
Cd1 N2 2.304(6) 2_545 ?
Cd1 O2 2.339(5) . ?
Cd1 N1 2.344(6) . ?
Cd1 O1 2.440(5) . ?
Cd1 O7 2.455(7) . ?
Cd1 O8 2.565(7) . ?
Cd1 C1 2.744(7) . ?
Cd2 O6 2.241(7) . ?
Cd2 O4 2.318(6) . ?
Cd2 N4 2.338(7) 2 ?
Cd2 N3 2.355(6) . ?
Cd2 O2W 2.357(8) . ?
Cd2 O3 2.530(6) . ?
C1 O1 1.246(9) . ?
C1 O2 1.263(9) . ?
C1 C2 1.493(10) . ?
C2 C3 1.515(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.241(9) . ?
C4 O4 1.258(9) . ?
C5 O5 1.222(13) . ?
C5 O6 1.245(13) . ?
C5 C6 1.496(9) . ?
C6 C6 1.460(10) 3_556 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.341(10) . ?
C7 C8 1.388(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(11) . ?
C9 C17 1.494(11) . ?
C10 C11 1.373(11) . ?
C10 H10A 0.9300 . ?
C11 N1 1.332(10) . ?
C11 H11A 0.9300 . ?
C12 N2 1.342(10) . ?
C12 C13 1.356(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(12) . ?
C14 C19 1.498(11) . ?
C15 C16 1.354(11) . ?
C15 H15A 0.9300 . ?
C16 N2 1.338(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.543(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.502(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N4 1.352(5) . ?
C20 C21 1.359(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.344(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.353(5) . ?
C22 C30 1.502(5) . ?
C23 C24 1.343(5) . ?
C23 H23A 0.9300 . ?
C24 N4 1.343(5) . ?
C24 H24A 0.9300 . ?
C25 N3 1.319(10) . ?
C25 C26 1.409(12) . ?
C25 H25A 0.9300 . ?
C26 C27 1.343(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.375(13) . ?
C27 C32 1.514(12) . ?
C28 C29 1.363(12) . ?
C28 H28A 0.9300 . ?
C29 N3 1.329(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.477(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.503(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N2 Cd1 2.304(6) 2 ?
N4 Cd2 2.338(7) 2_545 ?
N5 O9 1.214(9) . ?
N5 O8 1.250(10) . ?
N5 O7 1.254(9) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Cd1 N2 175.0(2) . 2_545 ?
O1W Cd1 O2 89.6(2) . . ?
N2 Cd1 O2 95.2(2) 2_545 . ?
O1W Cd1 N1 88.76(19) . . ?
N2 Cd1 N1 92.8(2) 2_545 . ?
O2 Cd1 N1 85.5(2) . . ?
O1W Cd1 O1 89.75(18) . . ?
N2 Cd1 O1 92.0(2) 2_545 . ?
O2 Cd1 O1 54.31(18) . . ?
N1 Cd1 O1 139.78(19) . . ?
O1W Cd1 O7 87.7(2) . . ?
N2 Cd1 O7 87.9(2) 2_545 . ?
O2 Cd1 O7 139.5(2) . . ?
N1 Cd1 O7 134.7(2) . . ?
O1 Cd1 O7 85.3(2) . . ?
O1W Cd1 O8 87.6(2) . . ?
N2 Cd1 O8 87.9(2) 2_545 . ?
O2 Cd1 O8 169.8(2) . . ?
N1 Cd1 O8 84.7(2) . . ?
O1 Cd1 O8 135.43(19) . . ?
O7 Cd1 O8 50.1(2) . . ?
O1W Cd1 C1 89.0(2) . . ?
N2 Cd1 C1 94.7(2) 2_545 . ?
O2 Cd1 C1 27.3(2) . . ?
N1 Cd1 C1 112.8(2) . . ?
O1 Cd1 C1 27.00(19) . . ?
O7 Cd1 C1 112.2(2) . . ?
O8 Cd1 C1 162.2(2) . . ?
O6 Cd2 O4 138.6(2) . . ?
O6 Cd2 N4 97.8(3) . 2 ?
O4 Cd2 N4 91.7(2) . 2 ?
O6 Cd2 N3 130.5(3) . . ?
O4 Cd2 N3 89.3(2) . . ?
N4 Cd2 N3 90.6(2) 2 . ?
O6 Cd2 O2W 88.4(4) . . ?
O4 Cd2 O2W 82.7(3) . . ?
N4 Cd2 O2W 173.6(3) 2 . ?
N3 Cd2 O2W 86.5(2) . . ?
O6 Cd2 O3 86.6(2) . . ?
O4 Cd2 O3 53.23(18) . . ?
N4 Cd2 O3 88.9(2) 2 . ?
N3 Cd2 O3 142.5(2) . . ?
O2W Cd2 O3 90.0(2) . . ?
O1 C1 O2 121.0(7) . . ?
O1 C1 C2 122.2(6) . . ?
O2 C1 C2 116.9(7) . . ?
O1 C1 Cd1 62.8(4) . . ?
O2 C1 Cd1 58.2(4) . . ?
C2 C1 Cd1 174.3(5) . . ?
C1 C2 C3 115.2(6) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 114.9(6) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
O3 C4 O4 121.5(7) . . ?
O3 C4 C3 121.4(7) . . ?
O4 C4 C3 117.1(7) . . ?
O5 C5 O6 123.2(9) . . ?
O5 C5 C6 121.8(11) . . ?
O6 C5 C6 113.8(10) . . ?
C6 C6 C5 114.9(11) 3_556 . ?
C6 C6 H6A 108.5 3_556 . ?
C5 C6 H6A 108.5 . . ?
C6 C6 H6B 108.5 3_556 . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 C8 122.0(8) . . ?
N1 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 116.8(7) . . ?
C10 C9 C17 120.4(8) . . ?
C8 C9 C17 122.8(8) . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
N1 C11 C10 122.9(8) . . ?
N1 C11 H11A 118.5 . . ?
C10 C11 H11A 118.5 . . ?
N2 C12 C13 124.0(8) . . ?
N2 C12 H12A 118.0 . . ?
C13 C12 H12A 118.0 . . ?
C12 C13 C14 120.9(8) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C13 C14 C15 115.1(7) . . ?
C13 C14 C19 124.2(8) . . ?
C15 C14 C19 120.6(8) . . ?
C16 C15 C14 120.7(8) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
N2 C16 C15 124.2(8) . . ?
N2 C16 H16A 117.9 . . ?
C15 C16 H16A 117.9 . . ?
C9 C17 C18 111.4(6) . . ?
C9 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C9 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 112.9(8) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 C18 117.6(8) . . ?
C14 C19 H19A 107.9 . . ?
C18 C19 H19A 107.9 . . ?
C14 C19 H19B 107.9 . . ?
C18 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
N4 C20 C21 123.6(9) . . ?
N4 C20 H20A 118.2 . . ?
C21 C20 H20A 118.2 . . ?
C22 C21 C20 122.4(9) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 114.4(7) . . ?
C21 C22 C30 125.0(6) . . ?
C23 C22 C30 120.6(5) . . ?
C24 C23 C22 122.2(9) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
N4 C24 C23 124.6(9) . . ?
N4 C24 H24A 117.7 . . ?
C23 C24 H24A 117.7 . . ?
N3 C25 C26 122.6(8) . . ?
N3 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C27 C26 C25 120.0(9) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 117.2(8) . . ?
C26 C27 C32 120.4(9) . . ?
C28 C27 C32 122.2(9) . . ?
C29 C28 C27 119.9(8) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
N3 C29 C28 123.9(8) . . ?
N3 C29 H29A 118.0 . . ?
C28 C29 H29A 118.0 . . ?
C31 C30 C22 125.5(7) . . ?
C31 C30 H30A 105.9 . . ?
C22 C30 H30A 105.9 . . ?
C31 C30 H30B 105.9 . . ?
C22 C30 H30B 105.9 . . ?
H30A C30 H30B 106.3 . . ?
C30 C31 C32 103.3(8) . . ?
C30 C31 H31A 111.1 . . ?
C32 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
C32 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
C31 C32 C27 113.8(8) . . ?
C31 C32 H32A 108.8 . . ?
C27 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C27 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C11 N1 C7 117.4(7) . . ?
C11 N1 Cd1 117.4(5) . . ?
C7 N1 Cd1 125.2(5) . . ?
C16 N2 C12 115.1(7) . . ?
C16 N2 Cd1 121.2(5) . 2 ?
C12 N2 Cd1 123.7(5) . 2 ?
C25 N3 C29 116.3(7) . . ?
C25 N3 Cd2 119.9(5) . . ?
C29 N3 Cd2 123.7(5) . . ?
C24 N4 C20 112.7(8) . . ?
C24 N4 Cd2 119.9(5) . 2_545 ?
C20 N4 Cd2 127.3(6) . 2_545 ?
O9 N5 O8 120.6(9) . . ?
O9 N5 O7 123.0(9) . . ?
O8 N5 O7 116.5(7) . . ?
C1 O1 Cd1 90.2(4) . . ?
Cd1 O1W H1WA 109.5 . . ?
Cd1 O1W H1WB 117.4 . . ?
H1WA O1W H1WB 106.0 . . ?
C1 O2 Cd1 94.5(4) . . ?
Cd2 O2W H2WA 109.6 . . ?
Cd2 O2W H2WB 145.4 . . ?
H2WA O2W H2WB 92.4 . . ?
C4 O3 Cd2 87.9(5) . . ?
C4 O4 Cd2 97.4(5) . . ?
C5 O6 Cd2 104.8(6) . . ?
N5 O7 Cd1 99.3(5) . . ?
N5 O8 Cd1 94.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1062165'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H32 Cd N4 O4), 3(O)'
_chemical_formula_sum            'C60 H64 Cd2 N8 O11 '
_chemical_formula_weight         1298.01

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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.9308(10)
_cell_length_b                   11.2167(4)
_cell_length_c                   24.9201(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.612(4)
_cell_angle_gamma                90.00
_cell_volume                     6076.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4182
_cell_measurement_theta_min      2.6760
_cell_measurement_theta_max      26.9090

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656.0
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_min  0.83264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12696
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5354
_reflns_number_gt                4269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.1426P)²+49.6938P] 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         5354
_refine_ls_number_parameters     366
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2194
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.17047(2) 0.95610(5) -0.30781(2) 0.0436(3) Uani 1 1 d . . .
C1 C 0.2549(4) 0.7994(7) -0.3424(3) 0.0460(18) Uani 1 1 d . . .
C2 C 0.3003(4) 0.7169(9) -0.3635(3) 0.060(2) Uani 1 1 d . . .
H2A H 0.2795 0.6431 -0.3749 0.072 Uiso 1 1 calc R . .
H2B H 0.3141 0.7530 -0.3952 0.072 Uiso 1 1 calc R . .
C3 C 0.3558(4) 0.6880(9) -0.3234(4) 0.059(2) Uani 1 1 d . . .
H3A H 0.3738 0.7621 -0.3089 0.071 Uiso 1 1 calc R . .
H3B H 0.3860 0.6488 -0.3425 0.071 Uiso 1 1 calc R . .
C4 C 0.3433(4) 0.6096(7) -0.2769(3) 0.0468(18) Uani 1 1 d . . .
C5 C 0.0358(5) 1.0356(9) -0.3746(4) 0.069(3) Uani 1 1 d . . .
H5A H 0.0441 1.1029 -0.3531 0.083 Uiso 1 1 calc R . .
C6 C -0.0188(5) 1.0325(9) -0.4090(4) 0.068(3) Uani 1 1 d . . .
H6A H -0.0459 1.0965 -0.4101 0.082 Uiso 1 1 calc R . .
C7 C -0.0334(4) 0.9363(9) -0.4415(4) 0.059(2) Uani 1 1 d . . .
C8 C 0.0090(5) 0.8469(10) -0.4369(4) 0.072(3) Uani 1 1 d . . .
H8A H 0.0013 0.7792 -0.4582 0.086 Uiso 1 1 calc R . .
C9 C 0.0634(4) 0.8536(8) -0.4013(4) 0.059(2) Uani 1 1 d . . .
H9A H 0.0909 0.7901 -0.3992 0.070 Uiso 1 1 calc R . .
C10 C -0.2806(4) 0.7254(8) -0.3349(4) 0.056(2) Uani 1 1 d . . .
H10A H -0.3000 0.7462 -0.3052 0.067 Uiso 1 1 calc R . .
C11 C -0.2454(5) 0.8104(8) -0.3567(4) 0.066(2) Uani 1 1 d . . .
H11A H -0.2416 0.8862 -0.3415 0.079 Uiso 1 1 calc R . .
C12 C -0.2158(5) 0.7835(8) -0.4010(4) 0.066(2) Uani 1 1 d . . .
C13 C -0.2267(5) 0.6695(9) -0.4225(4) 0.072(3) Uani 1 1 d . . .
H13A H -0.2096 0.6472 -0.4532 0.086 Uiso 1 1 calc R . .
C14 C -0.2620(5) 0.5910(9) -0.3990(4) 0.063(2) Uani 1 1 d . . .
H14A H -0.2684 0.5161 -0.4147 0.075 Uiso 1 1 calc R . .
C15 C -0.0919(5) 0.9260(12) -0.4791(5) 0.092(4) Uani 1 1 d . . .
H15A H -0.0819 0.9082 -0.5151 0.110 Uiso 1 1 calc R . .
H15B H -0.1124 1.0027 -0.4809 0.110 Uiso 1 1 calc R . .
C16 C -0.1366(5) 0.8325(11) -0.4644(5) 0.084(3) Uani 1 1 d . . .
H16A H -0.1645 0.8112 -0.4965 0.101 Uiso 1 1 calc R . .
H16B H -0.1140 0.7614 -0.4517 0.101 Uiso 1 1 calc R . .
C17 C -0.1722(7) 0.8739(10) -0.4226(5) 0.090(4) Uani 1 1 d . . .
H17A H -0.1965 0.9419 -0.4369 0.108 Uiso 1 1 calc R . .
H17B H -0.1436 0.9022 -0.3923 0.108 Uiso 1 1 calc R . .
C18 C 0.1551(4) 0.6890(9) -0.2536(4) 0.0660(11) Uani 1 1 d U . .
H18A H 0.1866 0.6703 -0.2738 0.079 Uiso 1 1 calc R . .
C19 C 0.1360(5) 0.6032(10) -0.2209(4) 0.0711(12) Uani 1 1 d U . .
H19A H 0.1548 0.5288 -0.2189 0.085 Uiso 1 1 calc R . .
C20 C 0.0890(5) 0.6256(10) -0.1908(5) 0.0768(11) Uani 1 1 d U . .
C21 C 0.0647(5) 0.7389(9) -0.1957(4) 0.0708(12) Uani 1 1 d U . .
H21A H 0.0335 0.7599 -0.1756 0.085 Uiso 1 1 calc R . .
C22 C 0.0854(4) 0.8206(9) -0.2293(4) 0.0655(11) Uani 1 1 d U . .
H22A H 0.0668 0.8953 -0.2322 0.079 Uiso 1 1 calc R . .
C23 C -0.1374(6) 0.5280(10) -0.0977(6) 0.1319(18) Uani 1 1 d DU . .
H23A H -0.1699 0.5774 -0.1112 0.158 Uiso 1 1 calc R . .
C24 C -0.1010(6) 0.4807(11) -0.1333(5) 0.1287(17) Uani 1 1 d DU . .
H24A H -0.1096 0.4986 -0.1700 0.154 Uiso 1 1 calc R . .
C25 C -0.0521(6) 0.4074(11) -0.1156(5) 0.1233(16) Uani 1 1 d DU . .
C26 C -0.0418(6) 0.3842(11) -0.0616(6) 0.1292(17) Uani 1 1 d DU . .
H26A H -0.0096 0.3344 -0.0480 0.155 Uiso 1 1 calc R . .
C27 C -0.0791(6) 0.4342(12) -0.0261(5) 0.1327(18) Uani 1 1 d DU . .
H27A H -0.0703 0.4182 0.0107 0.159 Uiso 1 1 calc R . .
C28 C 0.0651(6) 0.5310(10) -0.1549(6) 0.0901(13) Uani 1 1 d U . .
H28A H 0.0995 0.4830 -0.1385 0.108 Uiso 1 1 calc R . .
H28B H 0.0472 0.5700 -0.1260 0.108 Uiso 1 1 calc R . .
C29 C 0.0219(7) 0.4575(11) -0.1830(6) 0.1036(14) Uani 1 1 d U . .
H29A H 0.0416 0.4145 -0.2097 0.124 Uiso 1 1 calc R . .
H29B H -0.0097 0.5075 -0.2025 0.124 Uiso 1 1 calc R . .
C30 C -0.0101(7) 0.3660(13) -0.1506(7) 0.1137(15) Uani 1 1 d U . .
H30A H -0.0322 0.3111 -0.1763 0.136 Uiso 1 1 calc R . .
H30B H 0.0217 0.3204 -0.1288 0.136 Uiso 1 1 calc R . .
N1 N 0.0771(3) 0.9491(6) -0.3703(3) 0.0503(16) Uani 1 1 d . . .
N2 N -0.2881(3) 0.6141(6) -0.3547(3) 0.0530(17) Uani 1 1 d . . .
N3 N 0.1308(4) 0.7994(7) -0.2582(3) 0.0625(11) Uani 1 1 d U . .
N4 N -0.1278(5) 0.5054(10) -0.0437(5) 0.1338(18) Uani 1 1 d DU . .
O1 O 0.2028(3) 0.8126(6) -0.3710(2) 0.0598(15) Uani 1 1 d . . .
O1W O 0.5000 0.2961(13) 0.2500 0.186(10) Uani 1 2 d S . .
O2 O 0.2684(3) 0.8542(5) -0.2993(2) 0.0559(14) Uani 1 1 d . . .
O2W O 0.3125(7) 0.3113(17) -0.0157(4) 0.185(7) Uani 1 1 d . . .
O3 O 0.2937(3) 0.5571(5) -0.2774(2) 0.0547(14) Uani 1 1 d . . .
O4 O 0.3868(3) 0.5962(6) -0.2385(3) 0.0626(16) 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 N2 2.369(7) 3 ?
Cd1 N3 2.379(8) . ?
Cd1 O4 2.400(6) 4_554 ?
Cd1 N1 2.404(7) . ?
Cd1 O2 2.417(6) . ?
Cd1 O1 2.424(6) . ?
Cd1 O3 2.442(6) 4_554 ?
C1 O2 1.241(10) . ?
C1 O1 1.273(10) . ?
C1 C2 1.504(11) . ?
C2 C3 1.503(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.236(10) . ?
C4 O4 1.267(10) . ?
C5 N1 1.322(11) . ?
C5 C6 1.378(15) . ?
C5 H5A 0.9300 . ?
C6 C7 1.360(14) . ?
C6 H6A 0.9300 . ?
C7 C8 1.361(14) . ?
C7 C15 1.491(14) . ?
C8 C9 1.392(13) . ?
C8 H8A 0.9300 . ?
C9 N1 1.332(10) . ?
C9 H9A 0.9300 . ?
C10 N2 1.345(11) . ?
C10 C11 1.383(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(13) . ?
C12 C17 1.539(14) . ?
C13 C14 1.355(13) . ?
C13 H13A 0.9300 . ?
C14 N2 1.334(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.513(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.458(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.347(12) . ?
C18 C19 1.363(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.375(14) . ?
C19 H19A 0.9300 . ?
C20 C21 1.377(15) . ?
C20 C28 1.524(15) . ?
C21 C22 1.360(13) . ?
C21 H21A 0.9300 . ?
C22 N3 1.325(12) . ?
C22 H22A 0.9300 . ?
C23 N4 1.359(9) . ?
C23 C24 1.375(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.377(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.362(9) . ?
C25 C30 1.427(18) . ?
C26 C27 1.398(9) . ?
C26 H26A 0.9300 . ?
C27 N4 1.358(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.375(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.531(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N2 Cd1 2.369(7) 3_445 ?
O3 Cd1 2.442(6) 4_544 ?
O4 Cd1 2.400(6) 4_544 ?

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
N2 Cd1 N3 178.2(3) 3 . ?
N2 Cd1 O4 90.4(3) 3 4_554 ?
N3 Cd1 O4 89.1(3) . 4_554 ?
N2 Cd1 N1 93.2(2) 3 . ?
N3 Cd1 N1 88.5(3) . . ?
O4 Cd1 N1 83.0(2) 4_554 . ?
N2 Cd1 O2 90.1(2) 3 . ?
N3 Cd1 O2 89.2(2) . . ?
O4 Cd1 O2 141.5(2) 4_554 . ?
N1 Cd1 O2 135.4(2) . . ?
N2 Cd1 O1 90.7(2) 3 . ?
N3 Cd1 O1 90.3(3) . . ?
O4 Cd1 O1 164.6(2) 4_554 . ?
N1 Cd1 O1 81.7(2) . . ?
O2 Cd1 O1 53.9(2) . . ?
N2 Cd1 O3 88.9(2) 3 4_554 ?
N3 Cd1 O3 89.4(2) . 4_554 ?
O4 Cd1 O3 53.6(2) 4_554 4_554 ?
N1 Cd1 O3 136.6(2) . 4_554 ?
O2 Cd1 O3 87.89(19) . 4_554 ?
O1 Cd1 O3 141.75(19) . 4_554 ?
O2 C1 O1 121.4(7) . . ?
O2 C1 C2 121.0(8) . . ?
O1 C1 C2 117.6(8) . . ?
C3 C2 C1 114.6(8) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 115.1(7) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O3 C4 O4 121.5(7) . . ?
O3 C4 C3 121.3(7) . . ?
O4 C4 C3 117.1(8) . . ?
N1 C5 C6 124.2(9) . . ?
N1 C5 H5A 117.9 . . ?
C6 C5 H5A 117.9 . . ?
C7 C6 C5 120.4(9) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 115.5(9) . . ?
C6 C7 C15 123.4(10) . . ?
C8 C7 C15 121.1(11) . . ?
C7 C8 C9 122.1(9) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
N1 C9 C8 121.4(9) . . ?
N1 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
N2 C10 C11 122.8(9) . . ?
N2 C10 H10A 118.6 . . ?
C11 C10 H10A 118.6 . . ?
C10 C11 C12 120.6(9) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 115.4(9) . . ?
C11 C12 C17 120.9(9) . . ?
C13 C12 C17 123.6(9) . . ?
C14 C13 C12 120.7(9) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
N2 C14 C13 124.3(9) . . ?
N2 C14 H14A 117.9 . . ?
C13 C14 H14A 117.9 . . ?
C7 C15 C16 115.6(9) . . ?
C7 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C7 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C15 112.2(11) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 117.1(10) . . ?
C16 C17 H17A 108.0 . . ?
C12 C17 H17A 108.0 . . ?
C16 C17 H17B 108.0 . . ?
C12 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
N3 C18 C19 123.4(9) . . ?
N3 C18 H18A 118.3 . . ?
C19 C18 H18A 118.3 . . ?
C18 C19 C20 120.6(10) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C21 115.4(10) . . ?
C19 C20 C28 122.2(10) . . ?
C21 C20 C28 122.4(10) . . ?
C22 C21 C20 121.3(10) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
N3 C22 C21 123.3(9) . . ?
N3 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N4 C23 C24 122.7(9) . . ?
N4 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C23 C24 C25 121.1(9) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C26 C25 C24 116.8(10) . . ?
C26 C25 C30 120.5(13) . . ?
C24 C25 C30 122.5(13) . . ?
C25 C26 C27 121.0(9) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
N4 C27 C26 122.1(9) . . ?
N4 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C29 C28 C20 112.7(12) . . ?
C29 C28 H28A 109.0 . . ?
C20 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C20 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 117.9(14) . . ?
C28 C29 H29A 107.8 . . ?
C30 C29 H29A 107.8 . . ?
C28 C29 H29B 107.8 . . ?
C30 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C25 C30 C29 118.7(12) . . ?
C25 C30 H30A 107.6 . . ?
C29 C30 H30A 107.6 . . ?
C25 C30 H30B 107.6 . . ?
C29 C30 H30B 107.6 . . ?
H30A C30 H30B 107.1 . . ?
C5 N1 C9 116.3(8) . . ?
C5 N1 Cd1 123.0(6) . . ?
C9 N1 Cd1 120.6(5) . . ?
C14 N2 C10 116.1(8) . . ?
C14 N2 Cd1 119.8(6) . 3_445 ?
C10 N2 Cd1 123.3(6) . 3_445 ?
C22 N3 C18 115.9(8) . . ?
C22 N3 Cd1 120.1(7) . . ?
C18 N3 Cd1 123.8(6) . . ?
C27 N4 C23 116.2(10) . . ?
C1 O1 Cd1 91.8(5) . . ?
C1 O2 Cd1 92.9(5) . . ?
C4 O3 Cd1 91.9(5) . 4_544 ?
C4 O4 Cd1 93.0(5) . 4_544 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.146
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 1062166'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H54 Cd2 N6 O8, 10(O)'
_chemical_formula_sum            'C49 H54 Cd2 N6 O18 '
_chemical_formula_weight         1239.80

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'

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

_cell_length_a                   20.6271(8)
_cell_length_b                   13.6669(6)
_cell_length_c                   20.6839(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5831.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2704
_cell_measurement_theta_min      2.6545
_cell_measurement_theta_max      29.0760

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520.0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_min  0.87915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7363
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4492
_reflns_number_gt                3923
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0767P)²+4.6915P] 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   0.00
_refine_ls_number_reflns         4492
_refine_ls_number_parameters     341
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.942
_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 -0.328110(19) -1.37256(3) -0.189561(19) 0.03834(13) Uani 1 1 d . . .
C1 C -0.2957(3) -1.5168(4) -0.0994(3) 0.0374(13) Uani 1 1 d . . .
C2 C -0.2693(3) -1.5703(4) -0.0403(3) 0.0425(14) Uani 1 1 d . . .
H2A H -0.2435 -1.6258 -0.0540 0.051 Uiso 1 1 calc R . .
H2B H -0.3050 -1.5945 -0.0143 0.051 Uiso 1 1 calc R . .
C3 C -0.2275(4) -1.5000 0.0000 0.044(2) Uani 1 2 d S . .
H3A H -0.2009 -1.4686 -0.0306 0.053 Uiso 0.50 1 d PR . .
C4 C -0.4249(2) -1.2229(5) -0.2038(3) 0.0361(14) Uani 1 1 d . . .
C5 C -0.4794(3) -1.1522(4) -0.1926(3) 0.0401(12) Uani 1 1 d . . .
H5A H -0.4669 -1.1083 -0.1579 0.048 Uiso 1 1 calc R . .
H5B H -0.5168 -1.1889 -0.1778 0.048 Uiso 1 1 calc R . .
C6 C -0.5000 -1.0908(6) -0.2500 0.043(2) Uani 1 2 d S . .
H6A H -0.4645 -1.0494 -0.2622 0.051 Uiso 0.50 1 d PR . .
C7 C -0.4296(4) -1.4487(5) -0.2996(4) 0.0651(19) Uani 1 1 d U . .
H7A H -0.4437 -1.3843 -0.2968 0.078 Uiso 1 1 calc R . .
C8 C -0.4633(4) -1.5106(6) -0.3379(4) 0.0682(18) Uani 1 1 d U . .
H8A H -0.4998 -1.4889 -0.3600 0.082 Uiso 1 1 calc R . .
C9 C -0.4426(3) -1.6070(5) -0.3440(3) 0.0543(15) Uani 1 1 d U . .
C10 C -0.3888(3) -1.6351(5) -0.3089(3) 0.0607(15) Uani 1 1 d U . .
H10A H -0.3737 -1.6991 -0.3110 0.073 Uiso 1 1 calc R . .
C11 C -0.3580(4) -1.5668(5) -0.2709(3) 0.0550(16) Uani 1 1 d U . .
H11A H -0.3216 -1.5863 -0.2477 0.066 Uiso 1 1 calc R . .
C12 C -0.7417(4) -1.7817(6) -0.3043(4) 0.0702(19) Uani 1 1 d U . .
H12A H -0.7774 -1.7403 -0.3056 0.084 Uiso 1 1 calc R . .
C13 C -0.6917(4) -1.7655(6) -0.3465(4) 0.075(2) Uani 1 1 d U . .
H13A H -0.6953 -1.7154 -0.3766 0.090 Uiso 1 1 calc R . .
C14 C -0.6380(3) -1.8193(5) -0.3455(3) 0.0507(14) Uani 1 1 d U . .
C15 C -0.6378(4) -1.8943(7) -0.3032(5) 0.094(2) Uani 1 1 d U . .
H15A H -0.6031 -1.9377 -0.3017 0.113 Uiso 1 1 calc R . .
C16 C -0.6894(4) -1.9055(7) -0.2625(5) 0.094(2) Uani 1 1 d U . .
H16A H -0.6871 -1.9555 -0.2320 0.113 Uiso 1 1 calc R . .
C17 C -0.4795(4) -1.6792(6) -0.3852(4) 0.0609(17) Uani 1 1 d U . .
H17A H -0.4516 -1.7340 -0.3962 0.073 Uiso 1 1 calc R . .
H17B H -0.4930 -1.6480 -0.4251 0.073 Uiso 1 1 calc R . .
C18 C -0.5385(3) -1.7156(6) -0.3485(4) 0.0650(18) Uani 1 1 d U . .
H18A H -0.5663 -1.6602 -0.3390 0.078 Uiso 1 1 calc R . .
H18B H -0.5243 -1.7430 -0.3076 0.078 Uiso 1 1 calc R . .
C19 C -0.5783(3) -1.7928(6) -0.3846(4) 0.0588(17) Uani 1 1 d U . .
H19A H -0.5913 -1.7675 -0.4264 0.071 Uiso 1 1 calc R . .
H19B H -0.5521 -1.8508 -0.3916 0.071 Uiso 1 1 calc R . .
C20 C -0.2198(3) -1.2734(5) -0.0935(4) 0.0503(17) Uani 1 1 d . . .
H20A H -0.1944 -1.3186 -0.1156 0.060 Uiso 1 1 calc R . .
C21 C -0.1908(3) -1.2177(5) -0.0476(3) 0.0488(16) Uani 1 1 d . . .
H21A H -0.1472 -1.2273 -0.0378 0.059 Uiso 1 1 calc R . .
C22 C -0.2262(3) -1.1458(5) -0.0149(3) 0.0490(16) Uani 1 1 d . . .
C23 C -0.2915(3) -1.1398(6) -0.0298(4) 0.065(2) Uani 1 1 d . . .
H23A H -0.3178 -1.0944 -0.0088 0.078 Uiso 1 1 calc R . .
C24 C -0.3178(3) -1.2020(5) -0.0762(4) 0.0600(18) Uani 1 1 d . . .
H24A H -0.3620 -1.1977 -0.0849 0.072 Uiso 1 1 calc R . .
C25 C -0.1939(4) -1.0799(6) 0.0332(4) 0.068(2) Uani 1 1 d . . .
H25A H -0.1664 -1.1186 0.0613 0.082 Uiso 1 1 calc R . .
H25B H -0.2268 -1.0489 0.0599 0.082 Uiso 1 1 calc R . .
C26 C -0.1527(5) -1.0000 0.0000 0.066(3) Uani 1 2 d S . .
H26A H -0.1262 -0.9641 0.0289 0.099 Uiso 0.50 1 d PR . .
H26C H -0.1802 -0.9611 -0.0272 0.099 Uiso 0.50 1 d PR . .
O1 O -0.3532(2) -1.4873(4) -0.0996(2) 0.0527(12) Uani 1 1 d . . .
O1W O -0.4411(3) -1.5000 0.0000 0.071(2) Uani 1 2 d S . .
O2 O -0.2578(2) -1.4995(3) -0.1450(2) 0.0481(11) Uani 1 1 d . . .
O2W O -0.1373(3) -1.5969(4) -0.1429(3) 0.0772(17) Uani 1 1 d . . .
O3 O -0.4250(2) -1.3001(3) -0.1687(2) 0.0479(11) Uani 1 1 d . . .
O3W O -0.4923(4) -1.3172(5) -0.0528(3) 0.105(2) Uani 1 1 d . . .
O4 O -0.3810(2) -1.2068(4) -0.2427(2) 0.0570(12) Uani 1 1 d . . .
O4W O -0.5593(4) -1.8518(6) 0.0254(4) 0.125(3) Uani 1 1 d . . .
O5W O -0.5762(5) -2.0854(8) 0.1094(6) 0.161(4) Uani 1 1 d . . .
O6W O -0.4429(8) -2.0000 0.0000 0.258(12) Uani 1 2 d S . .
N1 N -0.3776(2) -1.4742(4) -0.2656(3) 0.0465(12) Uani 1 1 d U . .
N2 N -0.7413(3) -1.8525(4) -0.2627(3) 0.0501(13) Uani 1 1 d U . .
H2C H -0.7732 -1.8634 -0.2370 0.060 Uiso 1 1 calc R . .
N3 N -0.2825(2) -1.2677(4) -0.1091(3) 0.0478(13) 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 O3 2.272(4) . ?
Cd1 N1 2.334(5) . ?
Cd1 N2 2.361(5) 5 ?
Cd1 N3 2.390(5) . ?
Cd1 O2 2.443(4) . ?
Cd1 O1 2.488(5) . ?
Cd1 O4 2.744(5) . ?
Cd1 C1 2.795(6) . ?
C1 O2 1.249(7) . ?
C1 O1 1.252(7) . ?
C1 C2 1.523(9) . ?
C2 C3 1.537(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C2 1.537(8) 3_525 ?
C3 H3A 0.9404 . ?
C4 O4 1.231(7) . ?
C4 O3 1.281(7) . ?
C4 C5 1.500(8) . ?
C5 C6 1.514(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C5 1.514(7) 4_454 ?
C6 H6A 0.9599 . ?
C7 N1 1.328(9) . ?
C7 C8 1.351(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.391(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(10) . ?
C9 C17 1.509(9) . ?
C10 C11 1.377(10) . ?
C10 H10A 0.9300 . ?
C11 N1 1.332(8) . ?
C11 H11A 0.9300 . ?
C12 N2 1.295(9) . ?
C12 C13 1.369(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.329(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.349(10) . ?
C14 C19 1.516(9) . ?
C15 C16 1.366(10) . ?
C15 H15A 0.9300 . ?
C16 N2 1.291(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.520(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.532(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.336(8) . ?
C20 C21 1.357(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.398(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.385(9) . ?
C22 C25 1.499(9) . ?
C23 C24 1.392(10) . ?
C23 H23A 0.9300 . ?
C24 N3 1.341(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.545(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C25 1.545(10) 3_535 ?
C26 H26A 0.9463 . ?
C26 H26C 0.9598 . ?
N2 Cd1 2.361(5) 5_445 ?
N2 H2C 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
O3 Cd1 N1 90.18(18) . . ?
O3 Cd1 N2 137.62(16) . 5 ?
N1 Cd1 N2 88.21(19) . 5 ?
O3 Cd1 N3 87.25(17) . . ?
N1 Cd1 N3 177.17(19) . . ?
N2 Cd1 N3 94.50(19) 5 . ?
O3 Cd1 O2 139.51(15) . . ?
N1 Cd1 O2 95.23(17) . . ?
N2 Cd1 O2 82.74(16) 5 . ?
N3 Cd1 O2 85.96(16) . . ?
O3 Cd1 O1 87.12(16) . . ?
N1 Cd1 O1 92.20(17) . . ?
N2 Cd1 O1 135.26(16) 5 . ?
N3 Cd1 O1 86.47(18) . . ?
O2 Cd1 O1 52.66(14) . . ?
O3 Cd1 O4 50.67(14) . . ?
N1 Cd1 O4 92.72(18) . . ?
N2 Cd1 O4 87.10(15) 5 . ?
N3 Cd1 O4 86.58(17) . . ?
O2 Cd1 O4 166.87(14) . . ?
O1 Cd1 O4 137.48(14) . . ?
O3 Cd1 C1 113.00(17) . . ?
N1 Cd1 C1 97.74(18) . . ?
N2 Cd1 C1 109.17(18) 5 . ?
N3 Cd1 C1 82.18(17) . . ?
O2 Cd1 C1 26.51(15) . . ?
O1 Cd1 C1 26.60(15) . . ?
O4 Cd1 C1 160.82(16) . . ?
O2 C1 O1 122.0(6) . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 C2 119.7(6) . . ?
O2 C1 Cd1 60.8(3) . . ?
O1 C1 Cd1 62.9(3) . . ?
C2 C1 Cd1 163.4(4) . . ?
C1 C2 C3 109.6(4) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C2 111.7(7) . 3_525 ?
C2 C3 H3A 104.3 . . ?
C2 C3 H3A 114.0 3_525 . ?
O4 C4 O3 121.2(5) . . ?
O4 C4 C5 122.5(6) . . ?
O3 C4 C5 116.2(5) . . ?
C4 C5 C6 116.5(5) . . ?
C4 C5 H5A 108.2 . . ?
C6 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C5 112.7(7) 4_454 . ?
C5 C6 H6A 109.6 4_454 . ?
C5 C6 H6A 108.5 . . ?
N1 C7 C8 124.1(7) . . ?
N1 C7 H7A 117.9 . . ?
C8 C7 H7A 117.9 . . ?
C7 C8 C9 119.2(7) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 117.5(7) . . ?
C10 C9 C17 121.4(7) . . ?
C8 C9 C17 121.1(7) . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
N1 C11 C10 123.4(7) . . ?
N1 C11 H11A 118.3 . . ?
C10 C11 H11A 118.3 . . ?
N2 C12 C13 122.6(7) . . ?
N2 C12 H12A 118.7 . . ?
C13 C12 H12A 118.7 . . ?
C14 C13 C12 122.0(7) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C15 115.6(7) . . ?
C13 C14 C19 122.4(7) . . ?
C15 C14 C19 121.7(7) . . ?
C14 C15 C16 118.9(7) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
N2 C16 C15 125.4(7) . . ?
N2 C16 H16A 117.3 . . ?
C15 C16 H16A 117.3 . . ?
C9 C17 C18 109.5(6) . . ?
C9 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C9 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 114.3(6) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C14 C19 C18 109.9(6) . . ?
C14 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N3 C20 C21 124.3(6) . . ?
N3 C20 H20A 117.9 . . ?
C21 C20 H20A 117.9 . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 116.3(6) . . ?
C23 C22 C25 122.9(7) . . ?
C21 C22 C25 120.8(6) . . ?
C22 C23 C24 119.7(7) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
N3 C24 C23 123.2(6) . . ?
N3 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C22 C25 C26 111.9(6) . . ?
C22 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C22 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C25 113.2(9) 3_535 . ?
C25 C26 H26A 103.5 3_535 . ?
C25 C26 H26A 113.7 . . ?
C25 C26 H26C 12.1 3_535 . ?
C25 C26 H26C 109.1 . . ?
H26A C26 H26C 115.1 . . ?
C1 O1 Cd1 90.5(4) . . ?
C1 O2 Cd1 92.7(4) . . ?
C4 O3 Cd1 104.5(3) . . ?
C4 O4 Cd1 83.3(4) . . ?
C7 N1 C11 116.8(6) . . ?
C7 N1 Cd1 123.6(5) . . ?
C11 N1 Cd1 119.2(5) . . ?
C16 N2 C12 115.3(6) . . ?
C16 N2 Cd1 124.1(5) . 5_445 ?
C12 N2 Cd1 120.5(5) . 5_445 ?
C16 N2 H2C 122.3 . . ?
C12 N2 H2C 122.3 . . ?
Cd1 N2 H2C 3.6 5_445 . ?
C20 N3 C24 116.3(6) . . ?
C20 N3 Cd1 120.9(5) . . ?
C24 N3 Cd1 122.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-6
_database_code_depnum_ccdc_archive 'CCDC 1062167'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 Cd2 N4 O10'
_chemical_formula_sum            'C38 H48 Cd2 N4 O10'
_chemical_formula_weight         945.62

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc '
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                   15.2083(5)
_cell_length_b                   9.1886(3)
_cell_length_c                   27.5808(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.940(3)
_cell_angle_gamma                90.00
_cell_volume                     3845.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5425
_cell_measurement_theta_min      2.5096
_cell_measurement_theta_max      29.0801

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_min  0.64257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15224
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6763
_reflns_number_gt                5277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0319P)²+1.8085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6763
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.102903(15) 0.33539(3) 0.129928(8) 0.02552(8) Uani 1 1 d . . .
Cd2 Cd 0.360181(16) 0.16540(3) -0.370392(8) 0.02705(8) Uani 1 1 d . . .
C1 C 0.0261(2) 0.0844(4) 0.09137(11) 0.0307(8) Uani 1 1 d . . .
C2 C -0.0151(3) -0.0489(4) 0.06690(12) 0.0407(9) Uani 1 1 d . . .
H2A H 0.0021 -0.1349 0.0857 0.049 Uiso 1 1 calc R . .
H2B H -0.0788 -0.0409 0.0659 0.049 Uiso 1 1 calc R . .
C3 C 0.0136(3) -0.0648(4) 0.01621(12) 0.0451(10) Uani 1 1 d . . .
H3A H -0.0121 -0.1528 0.0019 0.054 Uiso 1 1 calc R . .
H3B H 0.0772 -0.0751 0.0176 0.054 Uiso 1 1 calc R . .
C4 C 0.0339(2) 0.5955(4) 0.16222(12) 0.0298(8) Uani 1 1 d . . .
C5 C -0.0066(3) 0.7353(4) 0.17924(13) 0.0425(10) Uani 1 1 d . . .
H5A H -0.0563 0.7603 0.1569 0.051 Uiso 1 1 calc R . .
H5B H 0.0365 0.8127 0.1779 0.051 Uiso 1 1 calc R . .
C6 C -0.0378(3) 0.7282(4) 0.23046(12) 0.0456(10) Uani 1 1 d . . .
H6A H -0.0757 0.8111 0.2355 0.055 Uiso 1 1 calc R . .
H6B H -0.0726 0.6406 0.2337 0.055 Uiso 1 1 calc R . .
C7 C 0.1077(2) 0.2786(4) 0.25000(12) 0.0302(8) Uani 1 1 d . . .
H7A H 0.0734 0.3625 0.2492 0.036 Uiso 1 1 calc R . .
C8 C 0.1286(2) 0.2151(4) 0.29428(12) 0.0323(8) Uani 1 1 d . . .
H8A H 0.1077 0.2552 0.3222 0.039 Uiso 1 1 calc R . .
C9 C 0.1806(2) 0.0914(4) 0.29756(12) 0.0291(8) Uani 1 1 d . . .
C10 C 0.2065(2) 0.0377(4) 0.25388(13) 0.0370(9) Uani 1 1 d . . .
H10A H 0.2405 -0.0465 0.2538 0.044 Uiso 1 1 calc R . .
C11 C 0.1831(2) 0.1067(4) 0.21061(12) 0.0380(9) Uani 1 1 d . . .
H11A H 0.2023 0.0676 0.1821 0.046 Uiso 1 1 calc R . .
C12 C 0.3947(2) -0.0377(4) 0.53434(12) 0.0374(9) Uani 1 1 d . . .
H12A H 0.4305 -0.0883 0.5573 0.045 Uiso 1 1 calc R . .
C13 C 0.3949(2) -0.0792(4) 0.48653(12) 0.0366(9) Uani 1 1 d . . .
H13A H 0.4306 -0.1559 0.4779 0.044 Uiso 1 1 calc R . .
C14 C 0.3427(2) -0.0079(4) 0.45130(11) 0.0276(7) Uani 1 1 d . . .
C15 C 0.2895(3) 0.1012(4) 0.46736(13) 0.0409(9) Uani 1 1 d . . .
H15A H 0.2509 0.1500 0.4454 0.049 Uiso 1 1 calc R . .
C16 C 0.2933(3) 0.1378(4) 0.51577(13) 0.0409(9) Uani 1 1 d . . .
H16A H 0.2573 0.2128 0.5254 0.049 Uiso 1 1 calc R . .
C17 C 0.2092(2) 0.0196(4) 0.34490(12) 0.0403(9) Uani 1 1 d . . .
H17A H 0.1989 -0.0844 0.3422 0.048 Uiso 1 1 calc R . .
H17B H 0.1742 0.0569 0.3703 0.048 Uiso 1 1 calc R . .
C18 C 0.3065(2) 0.0472(4) 0.35878(12) 0.0354(9) Uani 1 1 d . . .
H18A H 0.3132 0.1474 0.3694 0.042 Uiso 1 1 calc R . .
H18B H 0.3388 0.0361 0.3299 0.042 Uiso 1 1 calc R . .
C19 C 0.3491(3) -0.0513(4) 0.39860(12) 0.0397(9) Uani 1 1 d . . .
H19A H 0.3233 -0.1474 0.3944 0.048 Uiso 1 1 calc R . .
H19B H 0.4111 -0.0603 0.3930 0.048 Uiso 1 1 calc R . .
C20 C 0.4344(2) -0.0959(4) -0.33522(11) 0.0300(8) Uani 1 1 d . . .
C21 C 0.4834(3) -0.2327(4) -0.32010(13) 0.0433(10) Uani 1 1 d . . .
H21A H 0.5258 -0.2537 -0.3439 0.052 Uiso 1 1 calc R . .
H21B H 0.4417 -0.3127 -0.3207 0.052 Uiso 1 1 calc R . .
C22 C 0.5319(2) -0.2272(5) -0.27004(13) 0.0463(10) Uani 1 1 d . . .
H22A H 0.5708 -0.3107 -0.2660 0.056 Uiso 1 1 calc R . .
H22B H 0.5679 -0.1400 -0.2674 0.056 Uiso 1 1 calc R . .
C23 C 0.4250(3) 0.4143(4) -0.41396(12) 0.0341(8) Uani 1 1 d . . .
C24 C 0.4524(3) 0.5523(4) -0.43864(13) 0.0449(10) Uani 1 1 d . . .
H24A H 0.4769 0.6186 -0.4139 0.054 Uiso 1 1 calc R . .
H24B H 0.4001 0.5978 -0.4539 0.054 Uiso 1 1 calc R . .
C25 C 0.5190(3) 0.5345(4) -0.47666(12) 0.0421(10) Uani 1 1 d . . .
H25A H 0.5427 0.6293 -0.4841 0.051 Uiso 1 1 calc R . .
H25B H 0.5674 0.4749 -0.4633 0.051 Uiso 1 1 calc R . .
C26 C 0.1013(2) 0.5239(4) 0.02569(12) 0.0359(9) Uani 1 1 d . . .
H26A H 0.0637 0.5835 0.0420 0.043 Uiso 1 1 calc R . .
C27 C 0.1271(2) 0.5704(4) -0.01842(12) 0.0340(8) Uani 1 1 d . . .
H27A H 0.1053 0.6573 -0.0317 0.041 Uiso 1 1 calc R . .
C28 C 0.1858(2) 0.4875(4) -0.04318(11) 0.0314(8) Uani 1 1 d . . .
C29 C 0.2113(3) 0.3567(4) -0.02205(13) 0.0449(10) Uani 1 1 d . . .
H29A H 0.2493 0.2956 -0.0375 0.054 Uiso 1 1 calc R . .
C30 C 0.1805(3) 0.3158(4) 0.02210(13) 0.0441(10) Uani 1 1 d . . .
H30A H 0.1981 0.2264 0.0352 0.053 Uiso 1 1 calc R . .
C31 C 0.2894(3) 0.3764(4) -0.28977(13) 0.0404(9) Uani 1 1 d . . .
H31A H 0.2572 0.4067 -0.3179 0.049 Uiso 1 1 calc R . .
C32 C 0.2790(3) 0.4505(4) -0.24734(14) 0.0446(10) Uani 1 1 d . . .
H32A H 0.2399 0.5283 -0.2473 0.053 Uiso 1 1 calc R . .
C33 C 0.3255(2) 0.4114(4) -0.20489(12) 0.0328(8) Uani 1 1 d . . .
C34 C 0.3813(2) 0.2931(4) -0.20738(12) 0.0326(8) Uani 1 1 d . . .
H34A H 0.4141 0.2609 -0.1798 0.039 Uiso 1 1 calc R . .
C35 C 0.3877(2) 0.2233(4) -0.25147(12) 0.0316(8) Uani 1 1 d . . .
H35A H 0.4253 0.1437 -0.2524 0.038 Uiso 1 1 calc R . .
C36 C 0.2247(3) 0.5478(4) -0.08764(12) 0.0406(10) Uani 1 1 d . . .
H36A H 0.2809 0.5920 -0.0774 0.049 Uiso 1 1 calc R . .
H36B H 0.1864 0.6253 -0.1003 0.049 Uiso 1 1 calc R . .
C37 C 0.2402(3) 0.4445(4) -0.12963(13) 0.0464(10) Uani 1 1 d . . .
H37A H 0.2534 0.3481 -0.1168 0.056 Uiso 1 1 calc R . .
H37B H 0.1867 0.4380 -0.1508 0.056 Uiso 1 1 calc R . .
C38 C 0.3153(3) 0.4950(5) -0.15884(13) 0.0468(10) Uani 1 1 d . . .
H38A H 0.3063 0.5968 -0.1670 0.056 Uiso 1 1 calc R . .
H38B H 0.3699 0.4877 -0.1386 0.056 Uiso 1 1 calc R . .
O1 O 0.10912(16) 0.0843(3) 0.10088(8) 0.0362(6) Uani 1 1 d . . .
O1W O 0.25673(17) 0.3488(3) 0.13348(10) 0.0448(7) Uani 1 1 d . . .
H1WA H 0.2776 0.2673 0.1381 0.067 Uiso 1 1 calc R . .
O2 O -0.02034(17) 0.1917(3) 0.10045(8) 0.0400(6) Uani 1 1 d . . .
O2W O 0.20606(17) 0.1638(3) -0.38048(10) 0.0455(7) Uani 1 1 d . . .
H2WA H 0.1888 0.0803 -0.3856 0.068 Uiso 1 1 calc R . .
O3 O 0.10185(16) 0.6008(3) 0.13882(9) 0.0421(7) Uani 1 1 d . . .
O4 O -0.00251(17) 0.4777(3) 0.17005(10) 0.0484(7) Uani 1 1 d . . .
O5 O 0.35583(16) -0.1019(3) -0.35188(9) 0.0431(6) Uani 1 1 d . . .
O6 O 0.47505(16) 0.0226(3) -0.33262(10) 0.0424(6) Uani 1 1 d . . .
O7 O 0.34702(18) 0.4095(3) -0.40032(9) 0.0444(7) Uani 1 1 d . . .
O8 O 0.47788(18) 0.3123(3) -0.40695(10) 0.0499(7) Uani 1 1 d . . .
N1 N 0.13371(17) 0.2275(3) 0.20780(9) 0.0279(6) Uani 1 1 d . . .
N2 N 0.34560(19) 0.0719(3) 0.54970(10) 0.0330(7) Uani 1 1 d . . .
N3 N 0.12681(19) 0.3985(3) 0.04671(10) 0.0331(7) Uani 1 1 d . . .
N4 N 0.34342(18) 0.2631(3) -0.29248(9) 0.0294(6) Uani 1 1 d . . .
H1WB H 0.284(2) 0.412(4) 0.1205(12) 0.034(11) Uiso 1 1 d . . .
H2WB H 0.171(3) 0.232(5) -0.3757(14) 0.055(14) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1W 2.338(3) . ?
Cd1 N1 2.382(3) . ?
Cd1 O2 2.389(2) . ?
Cd1 O4 2.397(3) . ?
Cd1 N3 2.419(3) . ?
Cd1 O1 2.446(2) . ?
Cd1 O3 2.451(3) . ?
Cd1 C1 2.764(3) . ?
Cd1 C4 2.781(3) . ?
Cd2 O2W 2.341(3) . ?
Cd2 N4 2.359(3) . ?
Cd2 N2 2.362(3) 1_554 ?
Cd2 O6 2.368(2) . ?
Cd2 O7 2.393(2) . ?
Cd2 O8 2.508(3) . ?
Cd2 O5 2.510(3) . ?
Cd2 C23 2.794(3) . ?
Cd2 C20 2.798(3) . ?
C1 O2 1.248(4) . ?
C1 O1 1.272(4) . ?
C1 C2 1.514(5) . ?
C2 C3 1.500(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 1.529(7) 3 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O4 1.242(4) . ?
C4 O3 1.256(4) . ?
C4 C5 1.513(5) . ?
C5 C6 1.522(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C6 1.522(8) 2 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.340(4) . ?
C7 C8 1.371(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(5) . ?
C9 C17 1.500(5) . ?
C10 C11 1.377(5) . ?
C10 H10A 0.9300 . ?
C11 N1 1.340(4) . ?
C11 H11A 0.9300 . ?
C12 N2 1.340(4) . ?
C12 C13 1.373(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.381(5) . ?
C14 C19 1.516(4) . ?
C15 C16 1.374(5) . ?
C15 H15A 0.9300 . ?
C16 N2 1.331(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.524(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.532(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O6 1.252(4) . ?
C20 O5 1.252(4) . ?
C20 C21 1.505(5) . ?
C21 C22 1.521(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C22 1.521(7) 2_654 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O8 1.241(4) . ?
C23 O7 1.270(4) . ?
C23 C24 1.512(5) . ?
C24 C25 1.516(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C25 1.514(7) 3_664 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N3 1.335(4) . ?
C26 C27 1.372(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.389(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.380(5) . ?
C28 C36 1.504(4) . ?
C29 C30 1.386(5) . ?
C29 H29A 0.9300 . ?
C30 N3 1.334(4) . ?
C30 H30A 0.9300 . ?
C31 N4 1.332(4) . ?
C31 C32 1.372(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.373(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.383(5) . ?
C33 C38 1.501(5) . ?
C34 C35 1.384(5) . ?
C34 H34A 0.9300 . ?
C35 N4 1.327(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.528(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.516(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.81(4) . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.84(4) . ?
N2 Cd2 2.362(3) 1_556 ?

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
O1W Cd1 N1 81.37(9) . . ?
O1W Cd1 O2 143.40(9) . . ?
N1 Cd1 O2 100.25(9) . . ?
O1W Cd1 O4 130.60(10) . . ?
N1 Cd1 O4 84.67(9) . . ?
O2 Cd1 O4 85.68(9) . . ?
O1W Cd1 N3 79.16(10) . . ?
N1 Cd1 N3 157.22(9) . . ?
O2 Cd1 N3 88.57(9) . . ?
O4 Cd1 N3 117.15(10) . . ?
O1W Cd1 O1 90.14(9) . . ?
N1 Cd1 O1 83.87(9) . . ?
O2 Cd1 O1 54.16(8) . . ?
O4 Cd1 O1 135.04(8) . . ?
N3 Cd1 O1 84.46(9) . . ?
O1W Cd1 O3 87.51(9) . . ?
N1 Cd1 O3 109.03(9) . . ?
O2 Cd1 O3 124.99(9) . . ?
O4 Cd1 O3 53.28(8) . . ?
N3 Cd1 O3 81.89(9) . . ?
O1 Cd1 O3 166.35(8) . . ?
O1W Cd1 C1 117.09(10) . . ?
N1 Cd1 C1 92.95(9) . . ?
O2 Cd1 C1 26.78(9) . . ?
O4 Cd1 C1 110.74(10) . . ?
N3 Cd1 C1 85.52(9) . . ?
O1 Cd1 C1 27.39(9) . . ?
O3 Cd1 C1 149.64(10) . . ?
O1W Cd1 C4 109.85(10) . . ?
N1 Cd1 C4 97.12(9) . . ?
O2 Cd1 C4 106.23(9) . . ?
O4 Cd1 C4 26.44(8) . . ?
N3 Cd1 C4 100.52(10) . . ?
O1 Cd1 C4 159.93(9) . . ?
O3 Cd1 C4 26.85(8) . . ?
C1 Cd1 C4 132.94(11) . . ?
O2W Cd2 N4 86.61(10) . . ?
O2W Cd2 N2 81.82(10) . 1_554 ?
N4 Cd2 N2 168.38(10) . 1_554 ?
O2W Cd2 O6 138.67(9) . . ?
N4 Cd2 O6 86.14(9) . . ?
N2 Cd2 O6 103.19(9) 1_554 . ?
O2W Cd2 O7 84.59(9) . . ?
N4 Cd2 O7 86.89(9) . . ?
N2 Cd2 O7 91.07(9) 1_554 . ?
O6 Cd2 O7 135.44(9) . . ?
O2W Cd2 O8 133.78(10) . . ?
N4 Cd2 O8 106.62(9) . . ?
N2 Cd2 O8 81.06(10) 1_554 . ?
O6 Cd2 O8 87.12(8) . . ?
O7 Cd2 O8 53.28(8) . . ?
O2W Cd2 O5 88.73(9) . . ?
N4 Cd2 O5 100.44(9) . . ?
N2 Cd2 O5 80.32(9) 1_554 . ?
O6 Cd2 O5 52.95(8) . . ?
O7 Cd2 O5 169.78(9) . . ?
O8 Cd2 O5 129.63(8) . . ?
O2W Cd2 C23 109.51(11) . . ?
N4 Cd2 C23 98.26(10) . . ?
N2 Cd2 C23 84.82(10) 1_554 . ?
O6 Cd2 C23 111.79(10) . . ?
O7 Cd2 C23 26.93(9) . . ?
O8 Cd2 C23 26.37(9) . . ?
O5 Cd2 C23 154.57(10) . . ?
O2W Cd2 C20 114.37(10) . . ?
N4 Cd2 C20 94.42(9) . . ?
N2 Cd2 C20 91.21(10) 1_554 . ?
O6 Cd2 C20 26.39(9) . . ?
O7 Cd2 C20 161.04(10) . . ?
O8 Cd2 C20 108.60(9) . . ?
O5 Cd2 C20 26.58(9) . . ?
C23 Cd2 C20 134.86(11) . . ?
O2 C1 O1 121.8(3) . . ?
O2 C1 C2 120.4(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 Cd1 59.60(18) . . ?
O1 C1 Cd1 62.22(18) . . ?
C2 C1 Cd1 176.1(2) . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C3 112.7(4) . 3 ?
C2 C3 H3A 109.1 . . ?
C3 C3 H3A 109.1 3 . ?
C2 C3 H3B 109.1 . . ?
C3 C3 H3B 109.1 3 . ?
H3A C3 H3B 107.8 . . ?
O4 C4 O3 121.1(3) . . ?
O4 C4 C5 119.3(3) . . ?
O3 C4 C5 119.5(3) . . ?
O4 C4 Cd1 59.28(18) . . ?
O3 C4 Cd1 61.80(18) . . ?
C5 C4 Cd1 178.1(3) . . ?
C4 C5 C6 114.3(3) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C6 C5 112.8(4) 2 . ?
C6 C6 H6A 109.0 2 . ?
C5 C6 H6A 109.0 . . ?
C6 C6 H6B 109.0 2 . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 124.1(3) . . ?
N1 C7 H7A 117.9 . . ?
C8 C7 H7A 117.9 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C10 115.6(3) . . ?
C8 C9 C17 123.2(3) . . ?
C10 C9 C17 121.2(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
N1 C11 C10 122.9(3) . . ?
N1 C11 H11A 118.6 . . ?
C10 C11 H11A 118.6 . . ?
N2 C12 C13 123.4(3) . . ?
N2 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 116.2(3) . . ?
C13 C14 C19 118.7(3) . . ?
C15 C14 C19 125.1(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
N2 C16 C15 123.7(3) . . ?
N2 C16 H16A 118.1 . . ?
C15 C16 H16A 118.1 . . ?
C9 C17 C18 111.3(3) . . ?
C9 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C9 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 116.0(3) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C14 C19 C18 118.7(3) . . ?
C14 C19 H19A 107.6 . . ?
C18 C19 H19A 107.6 . . ?
C14 C19 H19B 107.6 . . ?
C18 C19 H19B 107.6 . . ?
H19A C19 H19B 107.1 . . ?
O6 C20 O5 120.9(3) . . ?
O6 C20 C21 118.5(3) . . ?
O5 C20 C21 120.4(3) . . ?
O6 C20 Cd2 57.26(18) . . ?
O5 C20 Cd2 63.77(19) . . ?
C21 C20 Cd2 173.1(2) . . ?
C20 C21 C22 115.1(3) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C22 C21 111.5(4) 2_654 . ?
C22 C22 H22A 109.3 2_654 . ?
C21 C22 H22A 109.3 . . ?
C22 C22 H22B 109.3 2_654 . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O8 C23 O7 122.4(3) . . ?
O8 C23 C24 120.5(3) . . ?
O7 C23 C24 117.1(3) . . ?
O8 C23 Cd2 63.84(19) . . ?
O7 C23 Cd2 58.63(18) . . ?
C24 C23 Cd2 175.4(3) . . ?
C23 C24 C25 116.0(3) . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
C25 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C25 C24 113.5(4) 3_664 . ?
C25 C25 H25A 108.9 3_664 . ?
C24 C25 H25A 108.9 . . ?
C25 C25 H25B 108.9 3_664 . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N3 C26 C27 124.2(3) . . ?
N3 C26 H26A 117.9 . . ?
C27 C26 H26A 117.9 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C29 C28 C27 116.2(3) . . ?
C29 C28 C36 123.4(3) . . ?
C27 C28 C36 120.1(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
N3 C30 C29 123.2(3) . . ?
N3 C30 H30A 118.4 . . ?
C29 C30 H30A 118.4 . . ?
N4 C31 C32 122.9(3) . . ?
N4 C31 H31A 118.5 . . ?
C32 C31 H31A 118.5 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C32 C33 C34 116.4(3) . . ?
C32 C33 C38 120.7(3) . . ?
C34 C33 C38 122.9(3) . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
N4 C35 C34 124.0(3) . . ?
N4 C35 H35A 118.0 . . ?
C34 C35 H35A 118.0 . . ?
C28 C36 C37 118.6(3) . . ?
C28 C36 H36A 107.7 . . ?
C37 C36 H36A 107.7 . . ?
C28 C36 H36B 107.7 . . ?
C37 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
C38 C37 C36 111.9(3) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C33 C38 C37 114.7(3) . . ?
C33 C38 H38A 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C33 C38 H38B 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C1 O1 Cd1 90.4(2) . . ?
Cd1 O1W H1WA 109.5 . . ?
Cd1 O1W H1WB 125(3) . . ?
H1WA O1W H1WB 120.6 . . ?
C1 O2 Cd1 93.6(2) . . ?
Cd2 O2W H2WA 109.5 . . ?
Cd2 O2W H2WB 128(3) . . ?
H2WA O2W H2WB 121.5 . . ?
C4 O3 Cd1 91.4(2) . . ?
C4 O4 Cd1 94.3(2) . . ?
C20 O5 Cd2 89.6(2) . . ?
C20 O6 Cd2 96.3(2) . . ?
C23 O7 Cd2 94.4(2) . . ?
C23 O8 Cd2 89.8(2) . . ?
C11 N1 C7 116.0(3) . . ?
C11 N1 Cd1 118.2(2) . . ?
C7 N1 Cd1 125.9(2) . . ?
C16 N2 C12 116.0(3) . . ?
C16 N2 Cd2 120.3(2) . 1_556 ?
C12 N2 Cd2 123.4(2) . 1_556 ?
C30 N3 C26 116.1(3) . . ?
C30 N3 Cd1 118.9(2) . . ?
C26 N3 Cd1 124.1(2) . . ?
C35 N4 C31 116.5(3) . . ?
C35 N4 Cd2 126.2(2) . . ?
C31 N4 Cd2 117.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.076

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