# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_g
_database_code_depnum_ccdc_archive 'CCDC 1028900'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cd N6 O4'
_chemical_formula_weight         516.80

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           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                   5.2240(10)
_cell_length_b                   8.8026(18)
_cell_length_c                   20.434(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.91(3)
_cell_angle_gamma                90.00
_cell_volume                     932.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8860
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8860
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2144
_reflns_number_gt                1885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0288P)²+10.7668P] 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         2140
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_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 1.5000 0.5000 0.5000 0.0256(2) Uani 1 2 d S . .
O1 O 1.1750(10) 0.4964(8) 0.4139(2) 0.0444(14) Uani 1 1 d . . .
O2 O 0.7978(10) 0.3980(6) 0.4330(2) 0.0328(11) Uani 1 1 d . . .
N1 N 0.4238(11) 0.2368(7) 0.0371(3) 0.0284(12) Uani 1 1 d . . .
N2 N 0.4693(12) 0.4553(6) 0.0866(3) 0.0286(12) Uani 1 1 d . . .
N3 N 0.2206(13) 0.4529(8) 0.0572(3) 0.0401(16) Uani 1 1 d . . .
C1 C 0.2004(14) 0.3181(9) 0.0285(4) 0.0351(16) Uani 1 1 d . . .
H1 H 0.0491 0.2824 0.0049 0.042 Uiso 1 1 calc R . .
C2 C 0.5826(14) 0.3266(8) 0.0740(3) 0.0312(14) Uani 1 1 d . . .
H2 H 0.7527 0.3024 0.0892 0.037 Uiso 1 1 calc R . .
C3 C 0.5753(18) 0.5893(8) 0.1223(3) 0.0398(18) Uani 1 1 d . . .
H3A H 0.4451 0.6683 0.1192 0.048 Uiso 1 1 calc R . .
H3B H 0.7205 0.6268 0.1016 0.048 Uiso 1 1 calc R . .
C4 C 0.6632(14) 0.5570(8) 0.1944(3) 0.0302(14) Uani 1 1 d . . .
C5 C 0.5224(14) 0.4673(8) 0.2320(3) 0.0349(16) Uani 1 1 d . . .
H5 H 0.3704 0.4222 0.2130 0.042 Uiso 1 1 calc R . .
C6 C 0.8898(15) 0.6236(9) 0.2232(3) 0.0358(16) Uani 1 1 d . . .
H6 H 0.9832 0.6868 0.1984 0.043 Uiso 1 1 calc R . .
C7 C 0.9776(14) 0.5961(9) 0.2890(3) 0.0350(16) Uani 1 1 d . . .
H7 H 1.1327 0.6384 0.3075 0.042 Uiso 1 1 calc R . .
C8 C 0.6068(13) 0.4441(9) 0.2984(3) 0.0312(14) Uani 1 1 d . . .
H8 H 0.5079 0.3859 0.3239 0.037 Uiso 1 1 calc R . .
C9 C 0.8377(12) 0.5070(8) 0.3272(3) 0.0265(12) Uani 1 1 d . . .
C10 C 0.9432(13) 0.4641(7) 0.3980(3) 0.0258(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 N1 2.269(6) 2_755 ?
Cd1 N1 2.269(6) 4_666 ?
Cd1 O1 2.293(5) . ?
Cd1 O1 2.293(5) 3_866 ?
Cd1 O2 2.370(5) 3_766 ?
Cd1 O2 2.370(5) 1_655 ?
O1 C10 1.249(8) . ?
O2 C10 1.248(8) . ?
O2 Cd1 2.370(5) 1_455 ?
N1 C2 1.315(9) . ?
N1 C1 1.362(9) . ?
N1 Cd1 2.269(6) 2_745 ?
N2 C2 1.317(9) . ?
N2 N3 1.365(8) . ?
N2 C3 1.461(9) . ?
N3 C1 1.322(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.515(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.375(10) . ?
C4 C6 1.387(10) . ?
C5 C8 1.391(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(9) . ?
C6 H6 0.9300 . ?
C7 C9 1.376(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.532(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 179.999(1) 2_755 4_666 ?
N1 Cd1 O1 84.2(2) 2_755 . ?
N1 Cd1 O1 95.8(2) 4_666 . ?
N1 Cd1 O1 95.8(2) 2_755 3_866 ?
N1 Cd1 O1 84.2(2) 4_666 3_866 ?
O1 Cd1 O1 179.999(1) . 3_866 ?
N1 Cd1 O2 89.93(19) 2_755 3_766 ?
N1 Cd1 O2 90.07(19) 4_666 3_766 ?
O1 Cd1 O2 88.37(19) . 3_766 ?
O1 Cd1 O2 91.63(19) 3_866 3_766 ?
N1 Cd1 O2 90.07(19) 2_755 1_655 ?
N1 Cd1 O2 89.93(19) 4_666 1_655 ?
O1 Cd1 O2 91.63(19) . 1_655 ?
O1 Cd1 O2 88.38(19) 3_866 1_655 ?
O2 Cd1 O2 179.998(2) 3_766 1_655 ?
C10 O1 Cd1 144.0(5) . . ?
C10 O2 Cd1 129.9(5) . 1_455 ?
C2 N1 C1 103.2(6) . . ?
C2 N1 Cd1 128.3(5) . 2_745 ?
C1 N1 Cd1 128.4(5) . 2_745 ?
C2 N2 N3 109.1(6) . . ?
C2 N2 C3 129.8(6) . . ?
N3 N2 C3 121.1(6) . . ?
C1 N3 N2 103.2(6) . . ?
N3 C1 N1 113.2(6) . . ?
N3 C1 H1 123.4 . . ?
N1 C1 H1 123.4 . . ?
N2 C2 N1 111.2(6) . . ?
N2 C2 H2 124.4 . . ?
N1 C2 H2 124.4 . . ?
N2 C3 C4 112.8(6) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C6 119.5(6) . . ?
C5 C4 C3 122.0(7) . . ?
C6 C4 C3 118.5(7) . . ?
C4 C5 C8 120.1(6) . . ?
C4 C5 H5 119.9 . . ?
C8 C5 H5 119.9 . . ?
C4 C6 C7 120.2(7) . . ?
C4 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C9 C7 C6 120.8(6) . . ?
C9 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C5 C8 H8 119.6 . . ?
C7 C9 C8 118.7(6) . . ?
C7 C9 C10 121.3(6) . . ?
C8 C9 C10 119.7(6) . . ?
O2 C10 O1 126.5(6) . . ?
O2 C10 C9 118.8(6) . . ?
O1 C10 C9 114.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1028901'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cd N4 O5'
_chemical_formula_weight         478.74

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.696(3)
_cell_length_b                   12.414(3)
_cell_length_c                   20.618(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3505.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31432
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31432
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3989
_reflns_number_gt                3209
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0342P)²+2.0698P] 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         3989
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.040915(14) 0.068942(14) 0.224364(8) 0.02517(7) Uani 1 1 d . . .
O1 O 1.04280(18) 0.20286(17) 0.30119(9) 0.0469(6) Uani 1 1 d . . .
O2 O 1.06427(18) 0.04358(17) 0.34406(10) 0.0448(6) Uani 1 1 d . . .
O3 O 1.05961(15) -0.11999(16) 0.23215(9) 0.0369(5) Uani 1 1 d . . .
H3B H 1.1147 -0.1342 0.2492 0.055 Uiso 1 1 d R . .
H3C H 1.0143 -0.1456 0.2557 0.055 Uiso 1 1 d R . .
O4 O 1.01947(16) 0.07012(15) 0.11354(9) 0.0376(5) Uani 1 1 d . . .
O5 O 1.05620(19) 0.22753(17) 0.15537(9) 0.0493(6) Uani 1 1 d . . .
C1 C 1.0380(2) 0.3307(2) 0.60785(11) 0.0287(5) Uani 1 1 d . . .
C2 C 1.04040(19) 0.2813(2) 0.54080(11) 0.0253(5) Uani 1 1 d . . .
C3 C 1.0356(2) 0.3463(2) 0.48654(12) 0.0318(6) Uani 1 1 d . . .
H3 H 1.0294 0.4205 0.4915 0.038 Uiso 1 1 calc R . .
C4 C 1.0399(2) 0.3024(2) 0.42469(12) 0.0314(6) Uani 1 1 d . . .
H4 H 1.0370 0.3470 0.3885 0.038 Uiso 1 1 calc R . .
C5 C 1.04843(19) 0.1919(2) 0.41689(11) 0.0252(5) Uani 1 1 d . . .
C6 C 1.0527(2) 0.1264(2) 0.47140(12) 0.0312(6) Uani 1 1 d . . .
H6 H 1.0586 0.0522 0.4666 0.037 Uiso 1 1 calc R . .
C7 C 1.0483(2) 0.1710(2) 0.53284(12) 0.0312(6) Uani 1 1 d . . .
H7 H 1.0507 0.1264 0.5691 0.037 Uiso 1 1 calc R . .
C8 C 1.05289(19) 0.1422(2) 0.34998(12) 0.0301(6) Uani 1 1 d . . .
C9 C 0.8576(2) -0.0443(2) 0.29513(14) 0.0347(6) Uani 1 1 d . . .
H9 H 0.9031 -0.0945 0.3094 0.042 Uiso 1 1 calc R . .
C10 C 0.7875(2) 0.0824(2) 0.24573(13) 0.0351(6) Uani 1 1 d . . .
H10 H 0.7769 0.1394 0.2173 0.042 Uiso 1 1 calc R . .
C11 C 0.7254(2) -0.0871(2) 0.37468(12) 0.0324(6) Uani 1 1 d . . .
H11A H 0.7544 -0.1579 0.3798 0.039 Uiso 1 1 calc R . .
H11B H 0.6558 -0.0969 0.3681 0.039 Uiso 1 1 calc R . .
C12 C 0.7415(2) -0.0227(2) 0.43629(13) 0.0306(6) Uani 1 1 d . . .
C13 C 0.7926(2) 0.0733(2) 0.43775(15) 0.0413(7) Uani 1 1 d . . .
H13 H 0.8174 0.1021 0.3995 0.050 Uiso 1 1 calc R . .
C14 C 0.8071(3) 0.1267(3) 0.49578(16) 0.0478(8) Uani 1 1 d . . .
H14 H 0.8417 0.1911 0.4964 0.057 Uiso 1 1 calc R . .
C15 C 0.7706(3) 0.0849(3) 0.55284(15) 0.0457(8) Uani 1 1 d . . .
C16 C 0.7192(3) -0.0112(3) 0.55213(14) 0.0481(8) Uani 1 1 d . . .
H16 H 0.6948 -0.0400 0.5905 0.058 Uiso 1 1 calc R . .
C17 C 0.7045(2) -0.0634(3) 0.49399(14) 0.0420(7) Uani 1 1 d . . .
H17 H 0.6691 -0.1274 0.4934 0.050 Uiso 1 1 calc R . .
C18 C 0.7871(3) 0.1411(3) 0.61353(17) 0.0596(10) Uani 1 1 d . . .
N1 N 0.87403(19) 0.02897(19) 0.24949(11) 0.0360(5) Uani 1 1 d . . .
N2 N 0.72000(17) 0.04666(18) 0.28567(10) 0.0318(5) Uani 1 1 d . . .
N3 N 0.76684(17) -0.03578(18) 0.31753(10) 0.0302(5) Uani 1 1 d . . .
N4 N 0.8003(3) 0.1863(3) 0.66047(17) 0.0868(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 O1 2.296(2) . ?
Cd1 O4 2.3039(19) . ?
Cd1 O3 2.365(2) . ?
Cd1 N1 2.396(3) . ?
Cd1 O5 2.438(2) . ?
Cd1 N2 2.477(2) 6_656 ?
Cd1 O2 2.508(2) . ?
Cd1 C1 2.706(2) 7_565 ?
Cd1 C8 2.750(2) . ?
O1 C8 1.264(3) . ?
O2 C8 1.240(3) . ?
O3 H3B 0.8500 . ?
O3 H3C 0.8500 . ?
O4 C1 1.262(3) 7_565 ?
O5 C1 1.243(3) 7_565 ?
C1 O5 1.243(3) 7_566 ?
C1 O4 1.262(3) 7_566 ?
C1 C2 1.513(3) . ?
C1 Cd1 2.706(2) 7_566 ?
C2 C3 1.381(4) . ?
C2 C7 1.383(4) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 C8 1.513(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 N1 1.328(4) . ?
C9 N3 1.330(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.315(3) . ?
C10 N1 1.360(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.455(3) . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.382(4) . ?
C12 C17 1.388(4) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C18 1.451(4) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.133(4) . ?
N2 N3 1.375(3) . ?
N2 Cd1 2.477(2) 6_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
O1 Cd1 O4 132.92(7) . . ?
O1 Cd1 O3 132.06(7) . . ?
O4 Cd1 O3 95.01(7) . . ?
O1 Cd1 N1 90.66(9) . . ?
O4 Cd1 N1 95.40(8) . . ?
O3 Cd1 N1 83.29(8) . . ?
O1 Cd1 O5 79.45(7) . . ?
O4 Cd1 O5 55.05(7) . . ?
O3 Cd1 O5 146.23(7) . . ?
N1 Cd1 O5 112.05(8) . . ?
O1 Cd1 N2 97.32(8) . 6_656 ?
O4 Cd1 N2 92.53(8) . 6_656 ?
O3 Cd1 N2 77.74(7) . 6_656 ?
N1 Cd1 N2 160.01(8) . 6_656 ?
O5 Cd1 N2 87.50(8) . 6_656 ?
O1 Cd1 O2 53.90(7) . . ?
O4 Cd1 O2 173.15(7) . . ?
O3 Cd1 O2 78.17(6) . . ?
N1 Cd1 O2 83.28(8) . . ?
O5 Cd1 O2 131.65(7) . . ?
N2 Cd1 O2 86.67(8) 6_656 . ?
O1 Cd1 C1 106.22(8) . 7_565 ?
O4 Cd1 C1 27.72(7) . 7_565 ?
O3 Cd1 C1 121.22(7) . 7_565 ?
N1 Cd1 C1 105.84(8) . 7_565 ?
O5 Cd1 C1 27.34(7) . 7_565 ?
N2 Cd1 C1 89.55(8) 6_656 7_565 ?
O2 Cd1 C1 158.91(8) . 7_565 ?
O1 Cd1 C8 27.17(8) . . ?
O4 Cd1 C8 160.00(8) . . ?
O3 Cd1 C8 104.92(7) . . ?
N1 Cd1 C8 85.51(8) . . ?
O5 Cd1 C8 106.11(8) . . ?
N2 Cd1 C8 93.24(7) 6_656 . ?
O2 Cd1 C8 26.77(8) . . ?
C1 Cd1 C8 133.22(8) 7_565 . ?
C8 O1 Cd1 96.81(17) . . ?
C8 O2 Cd1 87.52(16) . . ?
Cd1 O3 H3B 109.3 . . ?
Cd1 O3 H3C 109.3 . . ?
H3B O3 H3C 109.5 . . ?
C1 O4 Cd1 94.17(15) 7_565 . ?
C1 O5 Cd1 88.44(16) 7_565 . ?
O5 C1 O4 122.3(2) 7_566 7_566 ?
O5 C1 C2 118.6(2) 7_566 . ?
O4 C1 C2 119.0(2) 7_566 . ?
O5 C1 Cd1 64.23(14) 7_566 7_566 ?
O4 C1 Cd1 58.11(13) 7_566 7_566 ?
C2 C1 Cd1 175.95(19) . 7_566 ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 120.1(2) . . ?
C7 C2 C1 120.8(2) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 C8 120.8(2) . . ?
C6 C5 C8 119.9(2) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 120.5(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C8 O1 121.6(2) . . ?
O2 C8 C5 119.8(2) . . ?
O1 C8 C5 118.6(2) . . ?
O2 C8 Cd1 65.70(14) . . ?
O1 C8 Cd1 56.03(13) . . ?
C5 C8 Cd1 172.56(19) . . ?
N1 C9 N3 110.5(3) . . ?
N1 C9 H9 124.8 . . ?
N3 C9 H9 124.8 . . ?
N2 C10 N1 114.3(2) . . ?
N2 C10 H10 122.8 . . ?
N1 C10 H10 122.8 . . ?
N3 C11 C12 113.0(2) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 118.7(3) . . ?
C13 C12 C11 123.1(2) . . ?
C17 C12 C11 118.2(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 C18 119.9(3) . . ?
C16 C15 C18 120.2(3) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C12 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
N4 C18 C15 179.1(5) . . ?
C9 N1 C10 103.1(2) . . ?
C9 N1 Cd1 117.2(2) . . ?
C10 N1 Cd1 135.89(18) . . ?
C10 N2 N3 102.8(2) . . ?
C10 N2 Cd1 127.30(18) . 6_556 ?
N3 N2 Cd1 125.80(16) . 6_556 ?
C9 N3 N2 109.2(2) . . ?
C9 N3 C11 127.7(2) . . ?
N2 N3 C11 122.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_g
_database_code_depnum_ccdc_archive 'CCDC 1028902'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H50 Cd2 N16 O13'
_chemical_formula_weight         1379.92

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

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

_cell_length_a                   11.066(2)
_cell_length_b                   17.157(3)
_cell_length_c                   17.935(4)
_cell_angle_alpha                63.73(3)
_cell_angle_beta                 73.87(3)
_cell_angle_gamma                88.05(3)
_cell_volume                     2917.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28134
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28134
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.47
_reflns_number_total             13364
_reflns_number_gt                8440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0883P)²+0.3518P] 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         13177
_refine_ls_number_parameters     784
_refine_ls_number_restraints     2166
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.055
_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
O1W O 0.0544(12) 0.0347(8) 0.4467(8) 0.203(5) Uani 1 1 d U . .
H1WA H 0.1336 0.0357 0.4258 0.304 Uiso 1 1 d R . .
H1WC H 0.0154 0.0180 0.4207 0.304 Uiso 1 1 d R . .
N16 N 0.7116(14) -0.0814(8) -0.1226(10) 0.155(4) Uani 1 1 d U . .
C40 C 0.7323(12) -0.0342(8) -0.0979(9) 0.102(3) Uani 1 1 d U . .
O2W O 0.1331(8) 0.1014(6) 0.2995(6) 0.124(3) Uani 1 1 d U . .
H2WB H 0.0936 0.1446 0.2761 0.186 Uiso 1 1 d R . .
H2WC H 0.2047 0.1059 0.2638 0.186 Uiso 1 1 d R . .
O3W O 0.4888(4) 0.4819(3) 0.4143(3) 0.0511(13) Uani 1 1 d U . .
H3WB H 0.4346 0.4606 0.4643 0.077 Uiso 1 1 d R . .
H3WC H 0.5494 0.5113 0.4140 0.077 Uiso 1 1 d R . .
Cd2 Cd 0.75488(3) 0.11486(3) 0.36708(3) 0.02720(13) Uani 1 1 d U . .
Cd1 Cd -0.16003(3) 0.43696(3) 0.40898(3) 0.02627(12) Uani 1 1 d U . .
O4 O -0.0387(4) 0.3036(3) 0.4080(3) 0.0351(9) Uani 1 1 d U . .
O6 O 0.6433(4) 0.2563(3) 0.3508(3) 0.0363(10) Uani 1 1 d U . .
O5 O -0.3478(4) 0.3511(3) 0.4418(3) 0.0368(10) Uani 1 1 d U . .
H5A H -0.4105 0.3804 0.4466 0.055 Uiso 1 1 d R . .
H5C H -0.3570 0.3052 0.4894 0.055 Uiso 1 1 d R . .
O1 O -0.2966(4) 0.5542(3) 0.4259(3) 0.0423(11) Uani 1 1 d U . .
N6 N -0.0228(5) 0.5246(4) 0.1261(4) 0.0440(13) Uani 1 1 d U . .
O8 O 0.8895(5) -0.0176(3) 0.3879(4) 0.0513(12) Uani 1 1 d U . .
O2 O -0.0906(4) 0.5829(3) 0.3641(3) 0.0443(11) Uani 1 1 d U . .
O10 O 0.9396(4) 0.1973(3) 0.3346(4) 0.0511(13) Uani 1 1 d U . .
H10B H 0.9528 0.2405 0.2846 0.077 Uiso 1 1 d R . .
H10C H 0.9327 0.2156 0.3724 0.077 Uiso 1 1 d R . .
N9 N 0.7099(5) 0.0878(3) 0.5096(4) 0.0373(11) Uani 1 1 d U . .
N1 N -0.2023(5) 0.3789(3) 0.5571(3) 0.0331(11) Uani 1 1 d U . .
O9 O 0.6840(5) -0.0263(3) 0.4024(3) 0.0492(12) Uani 1 1 d U . .
C42 C -0.1995(5) 0.6935(4) 0.3922(4) 0.0317(12) Uani 1 1 d U . .
O3 O 0.0556(4) 0.4248(3) 0.3892(3) 0.0388(10) Uani 1 1 d U . .
C47 C -0.3146(5) 0.7251(4) 0.4151(4) 0.0353(13) Uani 1 1 d U . .
H47 H -0.3900 0.6915 0.4309 0.042 Uiso 1 1 calc R . .
O7 O 0.5573(4) 0.1437(3) 0.3475(3) 0.0414(10) Uani 1 1 d U . .
N5 N -0.1414(5) 0.4714(3) 0.2660(4) 0.0365(11) Uani 1 1 d U . .
N13 N 0.8386(5) 0.1453(4) 0.2207(4) 0.0403(12) Uani 1 1 d U . .
N7 N -0.0699(5) 0.4392(3) 0.1581(3) 0.0344(11) Uani 1 1 d U . .
N11 N 0.6173(5) 0.0341(4) 0.6467(4) 0.0399(12) Uani 1 1 d U . .
N3 N -0.2147(5) 0.3585(4) 0.6870(3) 0.0384(12) Uani 1 1 d U . .
C1 C -0.1750(5) 0.4141(4) 0.6035(4) 0.0320(12) Uani 1 1 d U . .
H1 H -0.1339 0.4697 0.5807 0.038 Uiso 1 1 calc R . .
C43 C -0.0871(6) 0.7440(4) 0.3705(5) 0.0373(14) Uani 1 1 d U . .
H43 H -0.0096 0.7244 0.3538 0.045 Uiso 1 1 calc R . .
C46 C -0.3174(6) 0.8061(4) 0.4146(4) 0.0359(13) Uani 1 1 d U . .
H46 H -0.3945 0.8278 0.4274 0.043 Uiso 1 1 calc R . .
C55 C 0.4242(5) 0.2512(4) 0.3591(4) 0.0258(11) Uani 1 1 d U . .
C54 C 0.3142(5) 0.1971(4) 0.3825(4) 0.0349(13) Uani 1 1 d U . .
H54 H 0.3199 0.1400 0.3898 0.042 Uiso 1 1 calc R . .
C11 C -0.1392(6) 0.4097(4) 0.2399(4) 0.0375(13) Uani 1 1 d U . .
H11 H -0.1808 0.3536 0.2744 0.045 Uiso 1 1 calc R . .
C53 C 0.1970(5) 0.2286(4) 0.3946(4) 0.0328(12) Uani 1 1 d U . .
H53 H 0.1244 0.1923 0.4103 0.039 Uiso 1 1 calc R . .
C41 C -0.1950(6) 0.6053(4) 0.3936(4) 0.0334(13) Uani 1 1 d U . .
C56 C 0.5498(5) 0.2148(4) 0.3516(4) 0.0290(12) Uani 1 1 d U . .
C50 C 0.1869(5) 0.3140(4) 0.3834(4) 0.0271(11) Uani 1 1 d U . .
C48 C 0.7890(7) -0.0572(4) 0.3964(4) 0.0388(14) Uani 1 1 d U . .
C21 C 0.6119(6) 0.0378(4) 0.5744(4) 0.0374(14) Uani 1 1 d U . .
H21 H 0.5478 0.0091 0.5686 0.045 Uiso 1 1 calc R . .
C51 C 0.2963(5) 0.3674(4) 0.3590(4) 0.0314(12) Uani 1 1 d U . .
H51 H 0.2908 0.4248 0.3506 0.038 Uiso 1 1 calc R . .
C49 C 0.0600(5) 0.3492(4) 0.3943(4) 0.0288(12) Uani 1 1 d U . .
N15 N 0.8693(6) 0.1848(4) 0.0835(4) 0.0500(14) Uani 1 1 d U . .
N2 N -0.2722(6) 0.2827(4) 0.6974(4) 0.0508(15) Uani 1 1 d U . .
C45 C -0.2052(6) 0.8551(4) 0.3950(4) 0.0339(13) Uani 1 1 d U . .
C52 C 0.4132(5) 0.3364(4) 0.3472(4) 0.0283(12) Uani 1 1 d U . .
H52 H 0.4855 0.3731 0.3311 0.034 Uiso 1 1 calc R . .
C12 C -0.0700(6) 0.5404(4) 0.1932(4) 0.0394(14) Uani 1 1 d U . .
H12 H -0.0558 0.5945 0.1911 0.047 Uiso 1 1 calc R . .
C3 C -0.2055(6) 0.3710(5) 0.7606(4) 0.0423(14) Uani 1 1 d U . .
H3A H -0.1331 0.4128 0.7414 0.051 Uiso 1 1 calc R . .
H3B H -0.1908 0.3160 0.8045 0.051 Uiso 1 1 calc R . .
C14 C 0.0956(6) 0.3606(4) 0.1046(4) 0.0375(13) Uani 1 1 d U . .
C13 C -0.0331(6) 0.3906(5) 0.1076(5) 0.0416(14) Uani 1 1 d U . .
H13A H -0.0357 0.4273 0.0486 0.050 Uiso 1 1 calc R . .
H13B H -0.0944 0.3400 0.1324 0.050 Uiso 1 1 calc R . .
C31 C 0.7950(6) 0.1898(4) 0.1545(5) 0.0417(15) Uani 1 1 d U . .
H31 H 0.7238 0.2202 0.1563 0.050 Uiso 1 1 calc R . .
C5 C -0.4325(6) 0.4090(5) 0.7784(5) 0.0463(15) Uani 1 1 d U . .
H5 H -0.4389 0.3884 0.7395 0.056 Uiso 1 1 calc R . .
C7 C -0.3142(6) 0.4340(5) 0.8589(5) 0.0465(16) Uani 1 1 d U . .
H7 H -0.2397 0.4309 0.8741 0.056 Uiso 1 1 calc R . .
C4 C -0.3225(6) 0.4032(4) 0.8015(4) 0.0398(14) Uani 1 1 d U . .
N14 N 0.9618(6) 0.1344(5) 0.1028(5) 0.0616(17) Uani 1 1 d U . .
C24 C 0.4552(6) 0.0451(4) 0.7681(4) 0.0411(15) Uani 1 1 d U . .
C44 C -0.0909(6) 0.8231(4) 0.3739(5) 0.0401(15) Uani 1 1 d U . .
H44 H -0.0158 0.8551 0.3618 0.048 Uiso 1 1 calc R . .
C17 C 0.1584(6) 0.3581(5) 0.1613(5) 0.0447(15) Uani 1 1 d U . .
H17 H 0.1216 0.3775 0.2026 0.054 Uiso 1 1 calc R . .
C15 C 0.1481(7) 0.3293(5) 0.0449(5) 0.0472(16) Uani 1 1 d U . .
H15 H 0.1043 0.3290 0.0076 0.057 Uiso 1 1 calc R . .
C19 C 0.3297(7) 0.2961(5) 0.0990(5) 0.0516(17) Uani 1 1 d U . .
C6 C -0.5336(7) 0.4453(5) 0.8126(5) 0.0498(17) Uani 1 1 d U . .
H6 H -0.6082 0.4481 0.7977 0.060 Uiso 1 1 calc R . .
C34 C 0.8240(7) 0.1564(6) -0.0300(6) 0.0577(18) Uani 1 1 d U . .
C2 C -0.2618(7) 0.3000(5) 0.6176(5) 0.0460(16) Uani 1 1 d U . .
H2 H -0.2934 0.2606 0.6033 0.055 Uiso 1 1 calc R . .
C8 C -0.4125(7) 0.4690(5) 0.8939(5) 0.0497(16) Uani 1 1 d U . .
H8 H -0.4065 0.4875 0.9344 0.060 Uiso 1 1 calc R . .
N10 N 0.7238(6) 0.0834(5) 0.6342(4) 0.0596(17) Uani 1 1 d U . .
C27 C 0.5146(6) 0.1073(5) 0.7791(5) 0.0474(16) Uani 1 1 d U . .
H27 H 0.6023 0.1121 0.7664 0.057 Uiso 1 1 calc R . .
C18 C 0.2753(7) 0.3273(5) 0.1580(5) 0.0533(16) Uani 1 1 d U . .
H18 H 0.3178 0.3276 0.1960 0.064 Uiso 1 1 calc R . .
C33 C 0.8584(8) 0.2243(6) -0.0051(5) 0.0611(19) Uani 1 1 d U . .
H33A H 0.9382 0.2572 -0.0455 0.073 Uiso 1 1 calc R . .
H33B H 0.7942 0.2647 -0.0095 0.073 Uiso 1 1 calc R . .
C29 C 0.3178(7) 0.1566(5) 0.8249(5) 0.0478(16) Uani 1 1 d U . .
C25 C 0.3245(7) 0.0413(5) 0.7860(5) 0.0495(17) Uani 1 1 d U . .
H25 H 0.2824 0.0000 0.7791 0.059 Uiso 1 1 calc R . .
C9 C -0.5222(7) 0.4770(5) 0.8688(5) 0.0514(17) Uani 1 1 d U . .
C16 C 0.2670(7) 0.2980(5) 0.0407(5) 0.0538(17) Uani 1 1 d U . .
H16 H 0.3039 0.2786 -0.0006 0.065 Uiso 1 1 calc R . .
C22 C 0.7733(7) 0.1149(5) 0.5495(5) 0.0520(18) Uani 1 1 d U . .
H22 H 0.8470 0.1532 0.5192 0.062 Uiso 1 1 calc R . .
C23 C 0.5284(7) -0.0139(5) 0.7348(5) 0.0471(16) Uani 1 1 d U . .
H23A H 0.5755 -0.0484 0.7745 0.057 Uiso 1 1 calc R . .
H23B H 0.4695 -0.0538 0.7339 0.057 Uiso 1 1 calc R . .
C28 C 0.4478(7) 0.1618(5) 0.8083(5) 0.0568(19) Uani 1 1 d U . .
H28 H 0.4893 0.2020 0.8169 0.068 Uiso 1 1 calc R . .
C32 C 0.9408(7) 0.1124(5) 0.1867(5) 0.0514(17) Uani 1 1 d U . .
H32 H 0.9916 0.0775 0.2192 0.062 Uiso 1 1 calc R . .
C30 C 0.2467(8) 0.2179(6) 0.8507(6) 0.061(2) Uani 1 1 d U . .
C10 C -0.6221(8) 0.5223(6) 0.8996(6) 0.062(2) Uani 1 1 d U . .
C20 C 0.4513(8) 0.2638(6) 0.0955(6) 0.0601(19) Uani 1 1 d U . .
C26 C 0.2563(7) 0.0964(5) 0.8134(5) 0.0555(18) Uani 1 1 d U . .
H26 H 0.1689 0.0933 0.8242 0.067 Uiso 1 1 calc R . .
N8 N 0.5473(8) 0.2378(6) 0.0945(6) 0.084(2) Uani 1 1 d U . .
N12 N 0.1895(8) 0.2659(6) 0.8732(6) 0.088(3) Uani 1 1 d U . .
N4 N -0.6991(8) 0.5589(7) 0.9250(6) 0.091(3) Uani 1 1 d U . .
C39 C 0.7610(10) 0.0308(7) -0.0743(8) 0.081(2) Uani 1 1 d U . .
C35 C 0.7048(10) 0.1317(8) -0.0194(8) 0.093(3) Uani 1 1 d U . .
H35 H 0.6393 0.1571 0.0042 0.111 Uiso 1 1 calc R . .
C36 C 0.6762(11) 0.0695(8) -0.0428(8) 0.097(3) Uani 1 1 d U . .
H36 H 0.5919 0.0552 -0.0353 0.116 Uiso 1 1 calc R . .
C37 C 0.9091(11) 0.1131(8) -0.0597(8) 0.101(3) Uani 1 1 d U . .
H37 H 0.9939 0.1262 -0.0675 0.121 Uiso 1 1 calc R . .
C38 C 0.8757(13) 0.0476(9) -0.0799(10) 0.120(3) Uani 1 1 d U . .
H38 H 0.9379 0.0163 -0.0975 0.145 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1W H1WA 0.8500 . ?
O1W H1WC 0.8500 . ?
N16 C40 1.136(13) . ?
C40 C39 1.428(12) . ?
O2W H2WB 0.8501 . ?
O2W H2WC 0.8502 . ?
O3W H3WB 0.8499 . ?
O3W H3WC 0.8501 . ?
Cd2 N9 2.294(5) . ?
Cd2 O10 2.307(4) . ?
Cd2 O7 2.312(4) . ?
Cd2 O9 2.318(4) . ?
Cd2 N13 2.344(6) . ?
Cd2 O8 2.618(5) . ?
Cd2 O6 2.620(4) . ?
Cd1 N1 2.296(5) . ?
Cd1 N5 2.312(6) . ?
Cd1 O3 2.329(4) . ?
Cd1 O2 2.347(4) . ?
Cd1 O5 2.365(4) . ?
Cd1 O1 2.550(4) . ?
Cd1 O4 2.618(4) . ?
O4 C49 1.266(6) . ?
O6 C56 1.269(6) . ?
O5 H5A 0.8499 . ?
O5 H5C 0.8500 . ?
O1 C41 1.274(7) . ?
N6 C12 1.312(8) . ?
N6 N7 1.374(7) . ?
O8 C48 1.260(8) . ?
O2 C41 1.255(7) . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8497 . ?
N9 C21 1.320(8) . ?
N9 C22 1.347(8) . ?
N1 C1 1.320(7) . ?
N1 C2 1.345(8) . ?
O9 C48 1.257(8) . ?
C42 C47 1.395(8) . ?
C42 C43 1.399(8) . ?
C42 C41 1.500(7) . ?
O3 C49 1.260(7) . ?
C47 C46 1.384(8) . ?
C47 H47 0.9300 . ?
O7 C56 1.253(7) . ?
N5 C11 1.331(8) . ?
N5 C12 1.361(8) . ?
N13 C31 1.309(9) . ?
N13 C32 1.359(9) . ?
N7 C11 1.319(8) . ?
N7 C13 1.457(8) . ?
N11 C21 1.289(8) . ?
N11 N10 1.382(7) . ?
N11 C23 1.477(8) . ?
N3 C1 1.320(8) . ?
N3 N2 1.382(7) . ?
N3 C3 1.459(8) . ?
C1 H1 0.9300 . ?
C43 C44 1.383(8) . ?
C43 H43 0.9300 . ?
C46 C45 1.392(8) . ?
C46 H46 0.9300 . ?
C55 C52 1.387(7) . ?
C55 C54 1.403(7) . ?
C55 C56 1.501(7) . ?
C54 C53 1.386(8) . ?
C54 H54 0.9300 . ?
C11 H11 0.9300 . ?
C53 C50 1.394(7) . ?
C53 H53 0.9300 . ?
C50 C51 1.387(7) . ?
C50 C49 1.506(7) . ?
C48 C45 1.515(8) 1_645 ?
C21 H21 0.9300 . ?
C51 C52 1.378(8) . ?
C51 H51 0.9300 . ?
N15 N14 1.337(10) . ?
N15 C31 1.347(8) . ?
N15 C33 1.465(11) . ?
N2 C2 1.296(9) . ?
C45 C44 1.385(9) . ?
C45 C48 1.515(8) 1_465 ?
C52 H52 0.9300 . ?
C12 H12 0.9300 . ?
C3 C4 1.517(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 C17 1.368(9) . ?
C14 C15 1.384(9) . ?
C14 C13 1.493(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C31 H31 0.9300 . ?
C5 C4 1.377(10) . ?
C5 C6 1.387(10) . ?
C5 H5 0.9300 . ?
C7 C8 1.359(10) . ?
C7 C4 1.373(9) . ?
C7 H7 0.9300 . ?
N14 C32 1.330(10) . ?
C24 C27 1.384(8) . ?
C24 C25 1.389(10) . ?
C24 C23 1.499(9) . ?
C44 H44 0.9300 . ?
C17 C18 1.376(10) . ?
C17 H17 0.9300 . ?
C15 C16 1.400(11) . ?
C15 H15 0.9300 . ?
C19 C18 1.378(11) . ?
C19 C16 1.395(11) . ?
C19 C20 1.433(12) . ?
C6 C9 1.374(10) . ?
C6 H6 0.9300 . ?
C34 C37 1.321(13) . ?
C34 C35 1.336(12) . ?
C34 C33 1.513(10) . ?
C2 H2 0.9300 . ?
C8 C9 1.391(11) . ?
C8 H8 0.9300 . ?
N10 C22 1.316(9) . ?
C27 C28 1.366(10) . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C29 C26 1.374(9) . ?
C29 C28 1.383(10) . ?
C29 C30 1.452(11) . ?
C25 C26 1.366(10) . ?
C25 H25 0.9300 . ?
C9 C10 1.454(12) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C28 H28 0.9300 . ?
C32 H32 0.9300 . ?
C30 N12 1.166(11) . ?
C10 N4 1.153(11) . ?
C20 N8 1.137(11) . ?
C26 H26 0.9300 . ?
C39 C38 1.277(15) . ?
C39 C36 1.280(14) . ?
C35 C36 1.381(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.413(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1WA O1W H1WC 109.5 . . ?
N16 C40 C39 175.2(17) . . ?
H2WB O2W H2WC 109.5 . . ?
H3WB O3W H3WC 109.5 . . ?
N9 Cd2 O10 89.64(18) . . ?
N9 Cd2 O7 99.61(18) . . ?
O10 Cd2 O7 135.87(18) . . ?
N9 Cd2 O9 93.52(19) . . ?
O10 Cd2 O9 139.95(18) . . ?
O7 Cd2 O9 82.83(17) . . ?
N9 Cd2 N13 169.78(19) . . ?
O10 Cd2 N13 81.25(18) . . ?
O7 Cd2 N13 90.19(19) . . ?
O9 Cd2 N13 90.53(19) . . ?
N9 Cd2 O8 93.45(19) . . ?
O10 Cd2 O8 86.99(17) . . ?
O7 Cd2 O8 134.64(14) . . ?
O9 Cd2 O8 52.98(16) . . ?
N13 Cd2 O8 81.52(19) . . ?
N9 Cd2 O6 83.41(18) . . ?
O10 Cd2 O6 86.08(15) . . ?
O7 Cd2 O6 52.89(13) . . ?
O9 Cd2 O6 133.95(15) . . ?
N13 Cd2 O6 100.47(18) . . ?
O8 Cd2 O6 172.40(13) . . ?
N1 Cd1 N5 168.80(16) . . ?
N1 Cd1 O3 92.28(18) . . ?
N5 Cd1 O3 92.67(18) . . ?
N1 Cd1 O2 101.65(18) . . ?
N5 Cd1 O2 89.05(18) . . ?
O3 Cd1 O2 80.88(15) . . ?
N1 Cd1 O5 84.77(16) . . ?
N5 Cd1 O5 84.95(16) . . ?
O3 Cd1 O5 139.57(15) . . ?
O2 Cd1 O5 139.24(16) . . ?
N1 Cd1 O1 84.03(18) . . ?
N5 Cd1 O1 100.06(18) . . ?
O3 Cd1 O1 131.72(13) . . ?
O2 Cd1 O1 53.29(13) . . ?
O5 Cd1 O1 88.17(14) . . ?
N1 Cd1 O4 90.91(17) . . ?
N5 Cd1 O4 84.16(17) . . ?
O3 Cd1 O4 52.52(13) . . ?
O2 Cd1 O4 132.31(13) . . ?
O5 Cd1 O4 87.15(14) . . ?
O1 Cd1 O4 173.40(13) . . ?
C49 O4 Cd1 86.1(3) . . ?
C56 O6 Cd2 84.4(3) . . ?
Cd1 O5 H5A 109.3 . . ?
Cd1 O5 H5C 109.3 . . ?
H5A O5 H5C 109.5 . . ?
C41 O1 Cd1 87.6(3) . . ?
C12 N6 N7 102.2(5) . . ?
C48 O8 Cd2 84.4(4) . . ?
C41 O2 Cd1 97.5(3) . . ?
Cd2 O10 H10B 109.2 . . ?
Cd2 O10 H10C 109.4 . . ?
H10B O10 H10C 109.5 . . ?
C21 N9 C22 102.7(6) . . ?
C21 N9 Cd2 126.4(4) . . ?
C22 N9 Cd2 130.9(4) . . ?
C1 N1 C2 103.4(5) . . ?
C1 N1 Cd1 128.9(4) . . ?
C2 N1 Cd1 127.7(4) . . ?
C48 O9 Cd2 98.3(4) . . ?
C47 C42 C43 119.0(5) . . ?
C47 C42 C41 121.0(5) . . ?
C43 C42 C41 120.0(5) . . ?
C49 O3 Cd1 99.8(3) . . ?
C46 C47 C42 120.4(5) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
C56 O7 Cd2 99.1(3) . . ?
C11 N5 C12 102.6(5) . . ?
C11 N5 Cd1 121.5(5) . . ?
C12 N5 Cd1 127.4(4) . . ?
C31 N13 C32 103.5(6) . . ?
C31 N13 Cd2 129.9(5) . . ?
C32 N13 Cd2 126.4(5) . . ?
C11 N7 N6 109.9(5) . . ?
C11 N7 C13 128.0(5) . . ?
N6 N7 C13 121.9(5) . . ?
C21 N11 N10 111.0(5) . . ?
C21 N11 C23 129.0(5) . . ?
N10 N11 C23 120.0(5) . . ?
C1 N3 N2 109.6(5) . . ?
C1 N3 C3 128.1(5) . . ?
N2 N3 C3 122.3(5) . . ?
N1 C1 N3 109.8(5) . . ?
N1 C1 H1 125.1 . . ?
N3 C1 H1 125.1 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C47 C46 C45 120.3(6) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C55 C54 118.8(5) . . ?
C52 C55 C56 121.6(5) . . ?
C54 C55 C56 119.6(5) . . ?
C53 C54 C55 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
N7 C11 N5 110.5(5) . . ?
N7 C11 H11 124.8 . . ?
N5 C11 H11 124.8 . . ?
C54 C53 C50 120.7(5) . . ?
C54 C53 H53 119.7 . . ?
C50 C53 H53 119.7 . . ?
O2 C41 O1 121.2(5) . . ?
O2 C41 C42 119.2(5) . . ?
O1 C41 C42 119.6(5) . . ?
O7 C56 O6 122.7(5) . . ?
O7 C56 C55 118.2(5) . . ?
O6 C56 C55 119.0(5) . . ?
C51 C50 C53 118.9(5) . . ?
C51 C50 C49 120.3(5) . . ?
C53 C50 C49 120.8(5) . . ?
O9 C48 O8 123.6(6) . . ?
O9 C48 C45 117.6(6) . 1_645 ?
O8 C48 C45 118.7(6) . 1_645 ?
N11 C21 N9 110.6(5) . . ?
N11 C21 H21 124.7 . . ?
N9 C21 H21 124.7 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
O3 C49 O4 121.5(5) . . ?
O3 C49 C50 118.0(5) . . ?
O4 C49 C50 120.5(5) . . ?
N14 N15 C31 110.8(7) . . ?
N14 N15 C33 120.1(6) . . ?
C31 N15 C33 129.1(7) . . ?
C2 N2 N3 101.9(5) . . ?
C44 C45 C46 119.3(5) . . ?
C44 C45 C48 121.5(6) . 1_465 ?
C46 C45 C48 119.2(6) . 1_465 ?
C51 C52 C55 120.8(5) . . ?
C51 C52 H52 119.6 . . ?
C55 C52 H52 119.6 . . ?
N6 C12 N5 114.8(6) . . ?
N6 C12 H12 122.6 . . ?
N5 C12 H12 122.6 . . ?
N3 C3 C4 113.6(6) . . ?
N3 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C17 C14 C15 119.8(7) . . ?
C17 C14 C13 122.8(6) . . ?
C15 C14 C13 117.4(6) . . ?
N7 C13 C14 113.6(5) . . ?
N7 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N7 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N13 C31 N15 109.4(7) . . ?
N13 C31 H31 125.3 . . ?
N15 C31 H31 125.3 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C8 C7 C4 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C4 C7 H7 119.3 . . ?
C7 C4 C5 119.0(7) . . ?
C7 C4 C3 118.0(6) . . ?
C5 C4 C3 122.8(6) . . ?
C32 N14 N15 102.1(6) . . ?
C27 C24 C25 117.5(6) . . ?
C27 C24 C23 121.8(6) . . ?
C25 C24 C23 120.6(6) . . ?
C43 C44 C45 120.7(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C14 C17 C18 120.8(7) . . ?
C14 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C14 C15 C16 120.0(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C18 C19 C16 119.5(8) . . ?
C18 C19 C20 120.6(8) . . ?
C16 C19 C20 119.8(7) . . ?
C9 C6 C5 119.2(7) . . ?
C9 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C37 C34 C35 114.3(8) . . ?
C37 C34 C33 122.6(8) . . ?
C35 C34 C33 122.9(8) . . ?
N2 C2 N1 115.3(5) . . ?
N2 C2 H2 122.3 . . ?
N1 C2 H2 122.3 . . ?
C7 C8 C9 119.6(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C22 N10 N11 100.4(6) . . ?
C28 C27 C24 121.7(6) . . ?
C28 C27 H27 119.2 . . ?
C24 C27 H27 119.2 . . ?
C17 C18 C19 120.5(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N15 C33 C34 112.0(7) . . ?
N15 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
N15 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C26 C29 C28 120.3(7) . . ?
C26 C29 C30 119.8(7) . . ?
C28 C29 C30 119.8(6) . . ?
C26 C25 C24 121.7(6) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C6 C9 C8 120.1(7) . . ?
C6 C9 C10 120.5(7) . . ?
C8 C9 C10 119.4(7) . . ?
C19 C16 C15 119.4(7) . . ?
C19 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N10 C22 N9 115.3(6) . . ?
N10 C22 H22 122.3 . . ?
N9 C22 H22 122.3 . . ?
N11 C23 C24 113.1(6) . . ?
N11 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N11 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C27 C28 C29 119.4(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N14 C32 N13 114.1(7) . . ?
N14 C32 H32 122.9 . . ?
N13 C32 H32 122.9 . . ?
N12 C30 C29 178.6(11) . . ?
N4 C10 C9 178.1(10) . . ?
N8 C20 C19 178.6(10) . . ?
C25 C26 C29 119.4(7) . . ?
C25 C26 H26 120.3 . . ?
C29 C26 H26 120.3 . . ?
C38 C39 C36 118.0(10) . . ?
C38 C39 C40 118.8(11) . . ?
C36 C39 C40 123.1(10) . . ?
C34 C35 C36 121.6(10) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C39 C36 C35 122.7(10) . . ?
C39 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C34 C37 C38 122.3(11) . . ?
C34 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 120.8(12) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.211
####################################################################### 
# 
# 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_g
_database_code_depnum_ccdc_archive 'CCDC 1028903'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 Cd N18 O10'
_chemical_formula_weight         1045.31

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

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

_cell_length_a                   9.1017(18)
_cell_length_b                   9.1163(18)
_cell_length_c                   16.216(3)
_cell_angle_alpha                97.35(3)
_cell_angle_beta                 98.03(3)
_cell_angle_gamma                119.78(3)
_cell_volume                     1125.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11151
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             534
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11151
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10328
_reflns_number_gt                8022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0618P)²+0.0715P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         8443
_refine_ls_number_parameters     622
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.012

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 0.65402(12) 0.94726(10) 0.01514(5) 0.02789(7) Uani 1 1 d . . .
O1 O 0.5840(12) 0.9950(8) -0.1159(4) 0.0476(17) Uani 1 1 d . . .
H1B H 0.6719 1.0513 -0.1363 0.057 Uiso 1 1 d R . .
H1C H 0.5227 1.0412 -0.1170 0.057 Uiso 1 1 d R . .
O2 O 0.7215(12) 0.9044(10) 0.1535(4) 0.0564(19) Uani 1 1 d . . .
H2A H 0.7954 0.8732 0.1545 0.085 Uiso 1 1 d R . .
H2C H 0.6293 0.8254 0.1639 0.085 Uiso 1 1 d R . .
O3 O 0.7056(13) 0.5713(13) 0.1234(6) 0.083(3) Uani 1 1 d . . .
O4 O 0.7387(12) 0.4058(9) 0.1897(4) 0.0574(16) Uani 1 1 d . . .
O5 O 0.7775(17) 0.6573(15) 0.2570(7) 0.129(4) Uani 1 1 d . . .
O6 O 0.522(2) 0.2553(17) 0.7654(5) 0.116(4) Uani 1 1 d . . .
O7 O 0.5966(15) 0.3008(11) 0.8992(5) 0.069(2) Uani 1 1 d . . .
O8 O 0.5623(13) 0.4722(11) 0.8286(6) 0.097(3) Uani 1 1 d . . .
N1 N 0.8406(12) 0.8808(10) -0.0345(5) 0.0345(16) Uani 1 1 d . . .
N2 N 1.0103(13) 0.7699(10) -0.0710(5) 0.043(2) Uani 1 1 d . . .
N3 N 1.0235(10) 0.8937(10) -0.1112(4) 0.0297(15) Uani 1 1 d . . .
N4 N 0.8612(17) 0.3144(15) -0.5429(5) 0.075(3) Uani 1 1 d . . .
N5 N 0.8879(11) 1.2283(10) 0.0630(5) 0.0359(17) Uani 1 1 d . . .
N6 N 1.0888(13) 1.5211(12) 0.1017(6) 0.047(2) Uani 1 1 d . . .
N7 N 1.1483(11) 1.4343(10) 0.1434(5) 0.0362(17) Uani 1 1 d . . .
N8 N 1.4112(16) 2.0855(15) 0.5551(7) 0.086(4) Uani 1 1 d . . .
N9 N 0.4608(11) 1.0176(10) 0.0657(5) 0.0309(15) Uani 1 1 d . . .
N10 N 0.3071(13) 1.1262(12) 0.1015(5) 0.046(2) Uani 1 1 d . . .
N11 N 0.2887(12) 1.0040(10) 0.1490(5) 0.0346(17) Uani 1 1 d . . .
N12 N 0.4462(15) 1.5889(13) 0.5684(7) 0.071(3) Uani 1 1 d . . .
N13 N 0.4139(9) 0.6628(8) -0.0344(5) 0.0312(15) Uani 1 1 d . . .
N14 N 0.2204(12) 0.3805(10) -0.0694(5) 0.0371(19) Uani 1 1 d . . .
N15 N 0.1617(11) 0.4693(10) -0.1115(5) 0.0321(16) Uani 1 1 d . . .
N16 N -0.1040(16) -0.1921(14) -0.5283(5) 0.087(4) Uani 1 1 d . . .
N17 N 0.7435(10) 0.5463(11) 0.1961(5) 0.049(2) Uani 1 1 d . . .
N18 N 0.5642(8) 0.3454(6) 0.8358(4) 0.0326(16) Uani 1 1 d . . .
C1 C 0.9037(14) 0.7650(12) -0.0220(6) 0.0349(18) Uani 1 1 d . . .
H1A H 0.8721 0.6941 0.0167 0.042 Uiso 1 1 calc R . .
C2 C 0.9291(11) 0.9545(10) -0.0950(5) 0.0300(16) Uani 1 1 d . . .
H2 H 0.9207 1.0370 -0.1202 0.036 Uiso 1 1 calc R . .
C3 C 1.1281(14) 0.9405(12) -0.1755(6) 0.042(2) Uani 1 1 d . . .
H3A H 1.2471 0.9791 -0.1482 0.051 Uiso 1 1 calc R . .
H3B H 1.1291 1.0384 -0.1936 0.051 Uiso 1 1 calc R . .
C4 C 1.0667(14) 0.7943(11) -0.2571(6) 0.036(2) Uani 1 1 d . . .
C5 C 0.8957(14) 0.6651(13) -0.2812(5) 0.046(2) Uani 1 1 d . . .
H5 H 0.8171 0.6660 -0.2504 0.056 Uiso 1 1 calc R . .
C6 C 0.8400(17) 0.5319(17) -0.3524(7) 0.059(3) Uani 1 1 d . . .
H6 H 0.7268 0.4363 -0.3663 0.070 Uiso 1 1 calc R . .
C7 C 0.9556(15) 0.5434(13) -0.4028(5) 0.045(2) Uani 1 1 d . . .
C8 C 0.9044(16) 0.4101(16) -0.4773(8) 0.071(3) Uani 1 1 d . . .
C9 C 1.1215(16) 0.6696(15) -0.3783(6) 0.055(3) Uani 1 1 d . . .
H9 H 1.2001 0.6696 -0.4094 0.066 Uiso 1 1 calc R . .
C10 C 1.1794(13) 0.8032(13) -0.3058(5) 0.045(2) Uani 1 1 d . . .
H10 H 1.2937 0.8969 -0.2912 0.054 Uiso 1 1 calc R . .
C11 C 1.0339(11) 1.2641(11) 0.1220(5) 0.0321(18) Uani 1 1 d . . .
H11 H 1.0495 1.1816 0.1434 0.039 Uiso 1 1 calc R . .
C12 C 0.9292(12) 1.3859(11) 0.0523(5) 0.0352(18) Uani 1 1 d . . .
H12 H 0.8561 1.4036 0.0144 0.042 Uiso 1 1 calc R . .
C13 C 1.3147(12) 1.5153(12) 0.2051(6) 0.051(3) Uani 1 1 d . . .
H13A H 1.4079 1.5777 0.1772 0.061 Uiso 1 1 calc R . .
H13B H 1.3287 1.4256 0.2243 0.061 Uiso 1 1 calc R . .
C14 C 1.1912(14) 1.6179(12) 0.3072(6) 0.056(3) Uani 1 1 d . . .
H14 H 1.0818 1.5249 0.2775 0.067 Uiso 1 1 calc R . .
C15 C 1.2064(13) 1.7362(12) 0.3801(5) 0.041(2) Uani 1 1 d . . .
H15 H 1.1071 1.7269 0.3944 0.050 Uiso 1 1 calc R . .
C16 C 1.3710(14) 1.8650(12) 0.4291(5) 0.043(2) Uani 1 1 d . . .
C17 C 1.3896(15) 1.9887(15) 0.4980(4) 0.056(3) Uani 1 1 d . . .
C18 C 1.5130(12) 1.8755(13) 0.3979(6) 0.046(2) Uani 1 1 d . . .
H18 H 1.6248 1.9623 0.4285 0.055 Uiso 1 1 calc R . .
C19 C 1.4977(14) 1.7675(13) 0.3262(6) 0.045(2) Uani 1 1 d . . .
H19 H 1.5948 1.7792 0.3082 0.054 Uiso 1 1 calc R . .
C20 C 1.3305(11) 1.6400(10) 0.2821(4) 0.0324(18) Uani 1 1 d . . .
C21 C 0.4180(14) 1.1282(13) 0.0574(6) 0.038(2) Uani 1 1 d . . .
H21 H 0.4620 1.2055 0.0224 0.045 Uiso 1 1 calc R . .
C22 C 0.3863(12) 0.9403(11) 0.1184(6) 0.043(2) Uani 1 1 d . . .
H22 H 0.3945 0.8506 0.1355 0.052 Uiso 1 1 calc R . .
C23 C 0.1758(12) 0.9578(12) 0.2071(6) 0.041(2) Uani 1 1 d . . .
H23A H 0.1616 0.8540 0.2240 0.049 Uiso 1 1 calc R . .
H23B H 0.0620 0.9323 0.1785 0.049 Uiso 1 1 calc R . .
C24 C 0.2462(12) 1.0976(13) 0.2829(5) 0.0343(19) Uani 1 1 d . . .
C25 C 0.1281(13) 1.0891(14) 0.3323(6) 0.053(3) Uani 1 1 d . . .
H25 H 0.0124 0.9984 0.3141 0.064 Uiso 1 1 calc R . .
C26 C 0.1775(12) 1.2088(14) 0.4055(6) 0.048(2) Uani 1 1 d . . .
H26 H 0.0983 1.1960 0.4387 0.058 Uiso 1 1 calc R . .
C27 C 0.3550(14) 1.3572(13) 0.4317(6) 0.042(2) Uani 1 1 d . . .
C28 C 0.4111(13) 1.4851(10) 0.5104(5) 0.046(2) Uani 1 1 d . . .
C29 C 0.4753(14) 1.3662(13) 0.3853(6) 0.040(2) Uani 1 1 d . . .
H29 H 0.5919 1.4545 0.4039 0.048 Uiso 1 1 calc R . .
C30 C 0.4188(12) 1.2425(12) 0.3116(6) 0.043(2) Uani 1 1 d . . .
H30 H 0.4981 1.2541 0.2786 0.052 Uiso 1 1 calc R . .
C31 C 0.3680(14) 0.4966(11) -0.0278(6) 0.043(2) Uani 1 1 d . . .
H31 H 0.4426 0.4735 0.0056 0.051 Uiso 1 1 calc R . .
C32 C 0.2835(13) 0.6353(10) -0.0875(6) 0.041(2) Uani 1 1 d . . .
H32 H 0.2741 0.7221 -0.1075 0.050 Uiso 1 1 calc R . .
C33 C -0.0114(12) 0.3731(11) -0.1710(5) 0.0369(19) Uani 1 1 d . . .
H33A H -0.0967 0.2997 -0.1418 0.044 Uiso 1 1 calc R . .
H33B H -0.0419 0.4553 -0.1867 0.044 Uiso 1 1 calc R . .
C34 C -0.0210(11) 0.2636(10) -0.2497(5) 0.041(2) Uani 1 1 d . . .
C35 C -0.1839(14) 0.1303(14) -0.3019(6) 0.045(2) Uani 1 1 d . . .
H35 H -0.2829 0.1211 -0.2874 0.054 Uiso 1 1 calc R . .
C36 C -0.2086(16) 0.0112(15) -0.3735(6) 0.057(3) Uani 1 1 d . . .
H36 H -0.3185 -0.0764 -0.4057 0.068 Uiso 1 1 calc R . .
C37 C -0.0569(15) 0.0338(14) -0.3927(6) 0.046(3) Uani 1 1 d . . .
C38 C -0.0846(15) -0.0904(15) -0.4700(7) 0.062(3) Uani 1 1 d . . .
C39 C 0.1076(13) 0.1698(14) -0.3505(6) 0.058(3) Uani 1 1 d . . .
H39 H 0.2040 0.1875 -0.3713 0.069 Uiso 1 1 calc R . .
C40 C 0.1267(10) 0.2759(12) -0.2793(5) 0.0384(19) Uani 1 1 d . . .
H40 H 0.2385 0.3603 -0.2478 0.046 Uiso 1 1 calc R . .
O1W O 0.7834(11) 0.1691(8) 0.2720(4) 0.0586(19) Uani 1 1 d . . .
H9B H 0.8858 0.2246 0.3039 0.088 Uiso 1 1 d R . .
H9A H 0.7250 0.2108 0.2895 0.088 Uiso 1 1 d R . .
O2W O 0.5367(13) 0.7253(11) 0.7610(4) 0.074(3) Uani 1 1 d . . .
H10A H 0.5408 0.8134 0.7889 0.110 Uiso 1 1 d R . .
H10B H 0.4376 0.6352 0.7562 0.110 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.276(8) . ?
Cd1 O1 2.290(6) . ?
Cd1 N5 2.304(8) . ?
Cd1 N13 2.344(7) . ?
Cd1 N9 2.360(7) . ?
Cd1 O2 2.374(6) . ?
O1 H1B 0.8500 . ?
O1 H1C 0.8500 . ?
O2 H2A 0.8500 . ?
O2 H2C 0.8500 . ?
O3 N17 1.263(11) . ?
O4 N17 1.251(10) . ?
O5 N17 1.200(11) . ?
O6 N18 1.205(11) . ?
O7 N18 1.204(11) . ?
O8 N18 1.185(9) . ?
N1 C2 1.383(10) . ?
N1 C1 1.452(11) . ?
N2 C1 1.325(12) . ?
N2 N3 1.338(10) . ?
N3 C2 1.271(11) . ?
N3 C3 1.471(11) . ?
N4 C8 1.163(16) . ?
N5 C12 1.334(11) . ?
N5 C11 1.387(10) . ?
N6 N7 1.355(12) . ?
N6 C12 1.383(12) . ?
N7 C11 1.329(12) . ?
N7 C13 1.455(12) . ?
N8 C17 1.114(15) . ?
N9 C22 1.236(12) . ?
N9 C21 1.263(12) . ?
N10 C21 1.310(12) . ?
N10 N11 1.391(10) . ?
N11 C22 1.390(11) . ?
N11 C23 1.436(11) . ?
N12 C28 1.126(12) . ?
N13 C32 1.255(12) . ?
N13 C31 1.381(9) . ?
N14 C31 1.237(12) . ?
N14 N15 1.370(11) . ?
N15 C32 1.316(12) . ?
N15 C33 1.472(12) . ?
N16 C38 1.162(15) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.563(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C10 1.357(13) . ?
C4 C5 1.362(15) . ?
C5 C6 1.390(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(16) . ?
C6 H6 0.9300 . ?
C7 C9 1.323(16) . ?
C7 C8 1.435(17) . ?
C9 C10 1.403(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C20 1.515(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C20 1.314(13) . ?
C14 C15 1.435(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.409(14) . ?
C16 C18 1.417(16) . ?
C18 C19 1.366(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(13) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.453(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.407(12) . ?
C24 C30 1.416(14) . ?
C25 C26 1.354(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.453(15) . ?
C26 H26 0.9300 . ?
C27 C29 1.389(13) . ?
C27 C28 1.448(12) . ?
C29 C30 1.368(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.480(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.410(13) . ?
C34 C40 1.448(11) . ?
C35 C36 1.392(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(17) . ?
C36 H36 0.9300 . ?
C37 C39 1.378(16) . ?
C37 C38 1.478(15) . ?
C39 C40 1.338(14) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
O1W H9B 0.8500 . ?
O1W H9A 0.8501 . ?
O2W H10A 0.8500 . ?
O2W H10B 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
N1 Cd1 O1 88.7(3) . . ?
N1 Cd1 N5 86.8(3) . . ?
O1 Cd1 N5 92.0(3) . . ?
N1 Cd1 N13 93.7(3) . . ?
O1 Cd1 N13 87.4(3) . . ?
N5 Cd1 N13 179.2(4) . . ?
N1 Cd1 N9 179.5(4) . . ?
O1 Cd1 N9 90.9(3) . . ?
N5 Cd1 N9 93.1(3) . . ?
N13 Cd1 N9 86.4(3) . . ?
N1 Cd1 O2 93.6(3) . . ?
O1 Cd1 O2 177.6(3) . . ?
N5 Cd1 O2 87.4(3) . . ?
N13 Cd1 O2 93.2(3) . . ?
N9 Cd1 O2 86.8(3) . . ?
Cd1 O1 H1B 113.4 . . ?
Cd1 O1 H1C 113.6 . . ?
H1B O1 H1C 110.6 . . ?
Cd1 O2 H2A 108.7 . . ?
Cd1 O2 H2C 109.3 . . ?
H2A O2 H2C 109.5 . . ?
C2 N1 C1 98.9(7) . . ?
C2 N1 Cd1 123.6(5) . . ?
C1 N1 Cd1 137.5(6) . . ?
C1 N2 N3 101.7(7) . . ?
C2 N3 N2 115.2(7) . . ?
C2 N3 C3 123.7(7) . . ?
N2 N3 C3 120.8(7) . . ?
C12 N5 C11 102.2(8) . . ?
C12 N5 Cd1 137.7(6) . . ?
C11 N5 Cd1 120.0(6) . . ?
N7 N6 C12 101.4(8) . . ?
C11 N7 N6 111.5(8) . . ?
C11 N7 C13 123.6(8) . . ?
N6 N7 C13 124.9(8) . . ?
C22 N9 C21 106.7(7) . . ?
C22 N9 Cd1 117.2(6) . . ?
C21 N9 Cd1 136.0(6) . . ?
C21 N10 N11 103.0(7) . . ?
N10 N11 C22 103.1(7) . . ?
N10 N11 C23 122.5(8) . . ?
C22 N11 C23 134.2(8) . . ?
C32 N13 C31 101.9(7) . . ?
C32 N13 Cd1 119.0(6) . . ?
C31 N13 Cd1 138.9(7) . . ?
C31 N14 N15 103.0(7) . . ?
C32 N15 N14 107.7(8) . . ?
C32 N15 C33 132.8(7) . . ?
N14 N15 C33 119.4(7) . . ?
O5 N17 O4 132.2(10) . . ?
O5 N17 O3 116.7(10) . . ?
O4 N17 O3 111.2(8) . . ?
O8 N18 O7 130.1(8) . . ?
O8 N18 O6 108.3(9) . . ?
O7 N18 O6 121.6(7) . . ?
N2 C1 N1 113.7(8) . . ?
N2 C1 H1A 123.1 . . ?
N1 C1 H1A 123.1 . . ?
N3 C2 N1 110.4(7) . . ?
N3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
N3 C3 C4 116.2(8) . . ?
N3 C3 H3A 108.2 . . ?
C4 C3 H3A 108.2 . . ?
N3 C3 H3B 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C10 C4 C5 121.0(9) . . ?
C10 C4 C3 120.4(9) . . ?
C5 C4 C3 118.5(8) . . ?
C4 C5 C6 119.1(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 119.2(12) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C9 C7 C6 120.5(10) . . ?
C9 C7 C8 117.7(11) . . ?
C6 C7 C8 121.4(11) . . ?
N4 C8 C7 172.3(12) . . ?
C7 C9 C10 120.3(10) . . ?
C7 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C4 C10 C9 119.3(10) . . ?
C4 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N7 C11 N5 109.7(7) . . ?
N7 C11 H11 125.1 . . ?
N5 C11 H11 125.2 . . ?
N5 C12 N6 115.2(8) . . ?
N5 C12 H12 122.4 . . ?
N6 C12 H12 122.4 . . ?
N7 C13 C20 112.7(8) . . ?
N7 C13 H13A 109.0 . . ?
C20 C13 H13A 109.1 . . ?
N7 C13 H13B 109.0 . . ?
C20 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C20 C14 C15 120.5(9) . . ?
C20 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.4(10) . . ?
C17 C16 C18 123.5(10) . . ?
C15 C16 C18 115.6(8) . . ?
N8 C17 C16 176.1(13) . . ?
C19 C18 C16 124.7(9) . . ?
C19 C18 H18 117.6 . . ?
C16 C18 H18 117.6 . . ?
C18 C19 C20 116.5(9) . . ?
C18 C19 H19 121.8 . . ?
C20 C19 H19 121.8 . . ?
C14 C20 C19 123.1(7) . . ?
C14 C20 C13 120.6(8) . . ?
C19 C20 C13 116.1(8) . . ?
N9 C21 N10 115.3(8) . . ?
N9 C21 H21 122.4 . . ?
N10 C21 H21 122.4 . . ?
N9 C22 N11 111.7(7) . . ?
N9 C22 H22 124.1 . . ?
N11 C22 H22 124.1 . . ?
N11 C23 C24 111.1(8) . . ?
N11 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N11 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C30 116.5(9) . . ?
C25 C24 C23 116.0(9) . . ?
C30 C24 C23 127.5(8) . . ?
C26 C25 C24 122.0(10) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C29 C27 C26 119.3(9) . . ?
C29 C27 C28 119.9(10) . . ?
C26 C27 C28 120.4(9) . . ?
N12 C28 C27 174.2(12) . . ?
C30 C29 C27 118.7(11) . . ?
C30 C29 H29 120.7 . . ?
C27 C29 H29 120.7 . . ?
C29 C30 C24 123.6(9) . . ?
C29 C30 H30 118.2 . . ?
C24 C30 H30 118.2 . . ?
N14 C31 N13 115.1(8) . . ?
N14 C31 H31 122.4 . . ?
N13 C31 H31 122.4 . . ?
N13 C32 N15 112.2(8) . . ?
N13 C32 H32 123.9 . . ?
N15 C32 H32 123.9 . . ?
C34 C33 N15 113.5(8) . . ?
C34 C33 H33A 108.9 . . ?
N15 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N15 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C40 114.0(8) . . ?
C35 C34 C33 120.4(8) . . ?
C40 C34 C33 125.6(8) . . ?
C34 C35 C36 125.4(10) . . ?
C34 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
C37 C36 C35 114.5(10) . . ?
C37 C36 H36 122.7 . . ?
C35 C36 H36 122.8 . . ?
C39 C37 C36 124.3(9) . . ?
C39 C37 C38 121.3(10) . . ?
C36 C37 C38 114.0(10) . . ?
N16 C38 C37 176.7(13) . . ?
C40 C39 C37 119.1(9) . . ?
C40 C39 H39 120.5 . . ?
C37 C39 H39 120.5 . . ?
C39 C40 C34 122.1(8) . . ?
C39 C40 H40 118.9 . . ?
C34 C40 H40 118.9 . . ?
H9B O1W H9A 109.5 . . ?
H10A O2W H10B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_gs
_database_code_depnum_ccdc_archive 'CCDC 1028904'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 Cd3 N4 O16'
_chemical_formula_weight         1121.95

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                   10.161(2)
_cell_length_b                   12.773(3)
_cell_length_c                   16.673(3)
_cell_angle_alpha                75.01(3)
_cell_angle_beta                 89.27(3)
_cell_angle_gamma                87.55(3)
_cell_volume                     2088.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7338
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16568
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7338
_reflns_number_gt                6195
_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)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7201
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.09056(3) 0.21797(2) 0.598692(19) 0.02101(11) Uani 1 1 d . . .
Cd2 Cd 0.56211(3) -0.28582(3) 1.10256(2) 0.02254(11) Uani 1 1 d . . .
Cd3 Cd 0.5000 -0.5000 1.0000 0.01968(12) Uani 1 2 d S . .
Cd4 Cd 0.0000 0.0000 0.5000 0.01976(12) Uani 1 2 d S . .
O1 O 0.0154(4) 0.0872(3) 0.6908(2) 0.0424(9) Uani 1 1 d . . .
O2 O 0.0306(4) -0.0559(3) 0.6359(2) 0.0511(11) Uani 1 1 d . . .
O3 O 0.4009(4) -0.2069(3) 1.0190(2) 0.0399(9) Uani 1 1 d . . .
O4 O 0.3562(3) -0.3591(3) 0.9869(2) 0.0417(9) Uani 1 1 d . . .
O5 O 0.0536(3) 0.2987(3) 0.5050(2) 0.0405(9) Uani 1 1 d . . .
O6 O 0.1312(3) 0.1418(3) 0.4817(2) 0.0379(8) Uani 1 1 d . . .
O7 O 0.4508(4) 0.5860(3) 0.1903(2) 0.0426(9) Uani 1 1 d . . .
O8 O 0.4701(4) 0.4435(3) 0.1371(2) 0.0424(9) Uani 1 1 d . . .
O9 O -0.1781(3) 0.1155(3) 0.5144(2) 0.0285(7) Uani 1 1 d . . .
O10 O -0.2967(3) 0.1331(3) 0.6222(2) 0.0359(8) Uani 1 1 d . . .
O11 O 0.7768(3) -0.3679(3) 1.1236(2) 0.0357(8) Uani 1 1 d . . .
O12 O 0.6642(3) -0.3860(3) 1.0161(2) 0.0292(7) Uani 1 1 d . . .
O13 O -0.0577(4) 0.3083(3) 0.6979(2) 0.0498(10) Uani 1 1 d . . .
O14 O -0.2237(4) 0.3670(3) 0.5259(3) 0.0424(9) Uani 1 1 d . . .
O15 O 0.5681(5) -0.2117(3) 1.2109(3) 0.0518(10) Uani 1 1 d . . .
O16 O 0.6740(5) -0.1312(3) 1.0207(3) 0.0552(11) Uani 1 1 d . . .
N1 N -0.0790(4) 0.2152(4) 0.8330(3) 0.0452(12) Uani 1 1 d . . .
N2 N -0.2296(5) 0.4250(4) 0.3866(3) 0.0559(14) Uani 1 1 d . . .
N3 N 0.5967(4) -0.2657(5) 1.3494(3) 0.0472(13) Uani 1 1 d . . .
N4 N 0.6705(6) -0.0952(5) 0.8807(3) 0.0559(14) Uani 1 1 d . . .
C1 C 0.1214(4) -0.0756(4) 0.7682(3) 0.0271(10) Uani 1 1 d . . .
C2 C 0.1654(5) -0.0261(5) 0.8260(3) 0.0390(13) Uani 1 1 d . . .
H2A H 0.1468 0.0474 0.8199 0.047 Uiso 1 1 calc R . .
C3 C 0.2377(5) -0.0861(4) 0.8938(3) 0.0328(11) Uani 1 1 d . . .
H3A H 0.2694 -0.0521 0.9323 0.039 Uiso 1 1 calc R . .
C4 C 0.2631(4) -0.1965(4) 0.9044(3) 0.0276(10) Uani 1 1 d . . .
C5 C 0.2176(7) -0.2437(5) 0.8466(4) 0.0534(17) Uani 1 1 d . . .
H5A H 0.2361 -0.3174 0.8532 0.064 Uiso 1 1 calc R . .
C6 C 0.1449(6) -0.1871(4) 0.7784(4) 0.0473(15) Uani 1 1 d . . .
H6A H 0.1127 -0.2219 0.7406 0.057 Uiso 1 1 calc R . .
C7 C 0.0493(4) -0.0078(4) 0.6913(3) 0.0267(10) Uani 1 1 d . . .
C8 C 0.3466(4) -0.2606(4) 0.9762(3) 0.0333(12) Uani 1 1 d . . .
C9 C 0.2037(4) 0.3077(4) 0.3948(3) 0.0273(10) Uani 1 1 d . . .
C10 C 0.2002(5) 0.4182(4) 0.3757(3) 0.0385(13) Uani 1 1 d . . .
H10A H 0.1469 0.4539 0.4069 0.046 Uiso 1 1 calc R . .
C11 C 0.2752(5) 0.4798(4) 0.3100(4) 0.0386(13) Uani 1 1 d . . .
H11A H 0.2739 0.5550 0.2989 0.046 Uiso 1 1 calc R . .
C12 C 0.3511(4) 0.4261(4) 0.2623(3) 0.0289(10) Uani 1 1 d . . .
C13 C 0.3541(6) 0.3138(4) 0.2812(4) 0.0431(14) Uani 1 1 d . . .
H13A H 0.4062 0.2773 0.2500 0.052 Uiso 1 1 calc R . .
C14 C 0.2800(6) 0.2563(5) 0.3461(4) 0.0467(15) Uani 1 1 d . . .
H14A H 0.2814 0.1810 0.3575 0.056 Uiso 1 1 calc R . .
C15 C 0.1231(4) 0.2426(4) 0.4656(3) 0.0257(10) Uani 1 1 d . . .
C16 C 0.4297(4) 0.4893(4) 0.1900(3) 0.0279(10) Uani 1 1 d . . .
C17 C -0.3938(4) 0.0478(4) 0.5278(3) 0.0260(10) Uani 1 1 d . . .
C18 C -0.5057(5) 0.0194(5) 0.5779(3) 0.0378(12) Uani 1 1 d . . .
H18A H -0.5094 0.0322 0.6303 0.045 Uiso 1 1 calc R . .
C19 C -0.3893(4) 0.0277(4) 0.4500(3) 0.0325(11) Uani 1 1 d . . .
H19A H -0.3157 0.0458 0.4163 0.039 Uiso 1 1 calc R . .
C20 C -0.2835(4) 0.1002(4) 0.5588(3) 0.0303(11) Uani 1 1 d . . .
C21 C 0.8875(4) -0.4557(4) 1.0287(3) 0.0286(11) Uani 1 1 d . . .
C22 C 1.0009(4) -0.4811(4) 1.0780(3) 0.0345(11) Uani 1 1 d . . .
H22A H 1.0010 -0.4687 1.1306 0.041 Uiso 1 1 calc R . .
C23 C 0.8875(4) -0.4757(4) 0.9514(3) 0.0326(11) Uani 1 1 d . . .
H23A H 0.8119 -0.4600 0.9189 0.039 Uiso 1 1 calc R . .
C24 C 0.7685(4) -0.4022(4) 1.0592(3) 0.0301(11) Uani 1 1 d . . .
C25 C -0.0169(5) 0.2757(5) 0.7701(3) 0.0380(12) Uani 1 1 d . . .
H25A H 0.0665 0.2965 0.7806 0.046 Uiso 1 1 calc R . .
C26 C -0.0203(7) 0.1829(6) 0.9162(4) 0.0611(18) Uani 1 1 d . . .
H26A H 0.0627 0.2164 0.9152 0.092 Uiso 1 1 calc R . .
H26B H -0.0068 0.1055 0.9330 0.092 Uiso 1 1 calc R . .
H26C H -0.0784 0.2058 0.9549 0.092 Uiso 1 1 calc R . .
C27 C -0.2056(7) 0.1747(8) 0.8210(6) 0.089(3) Uani 1 1 d . . .
H27A H -0.2314 0.2018 0.7640 0.134 Uiso 1 1 calc R . .
H27B H -0.2697 0.1985 0.8560 0.134 Uiso 1 1 calc R . .
H27C H -0.1998 0.0969 0.8351 0.134 Uiso 1 1 calc R . .
C28 C -0.1861(6) 0.4265(5) 0.4588(4) 0.0518(16) Uani 1 1 d . . .
H28 H -0.1220 0.4756 0.4608 0.062 Uiso 1 1 calc R . .
C29 C -0.3275(10) 0.3479(8) 0.3781(6) 0.095(3) Uani 1 1 d . . .
H29A H -0.3559 0.3083 0.4322 0.142 Uiso 1 1 calc R . .
H29B H -0.2891 0.2982 0.3491 0.142 Uiso 1 1 calc R . .
H29C H -0.4018 0.3865 0.3474 0.142 Uiso 1 1 calc R . .
C30 C -0.1777(11) 0.4907(9) 0.3102(6) 0.118(4) Uani 1 1 d . . .
H30A H -0.1152 0.5387 0.3224 0.177 Uiso 1 1 calc R . .
H30B H -0.2483 0.5325 0.2777 0.177 Uiso 1 1 calc R . .
H30C H -0.1349 0.4447 0.2796 0.177 Uiso 1 1 calc R . .
C31 C 0.5307(6) -0.2621(5) 1.2828(4) 0.0440(14) Uani 1 1 d . . .
H31A H 0.4522 -0.2982 1.2880 0.053 Uiso 1 1 calc R . .
C32 C 0.5518(7) -0.3202(7) 1.4303(4) 0.067(2) Uani 1 1 d . . .
H32A H 0.4695 -0.3526 1.4258 0.101 Uiso 1 1 calc R . .
H32B H 0.5398 -0.2691 1.4633 0.101 Uiso 1 1 calc R . .
H32C H 0.6158 -0.3757 1.4562 0.101 Uiso 1 1 calc R . .
C33 C 0.7210(6) -0.2108(7) 1.3445(5) 0.072(2) Uani 1 1 d . . .
H33A H 0.7406 -0.1765 1.2875 0.109 Uiso 1 1 calc R . .
H33B H 0.7904 -0.2629 1.3675 0.109 Uiso 1 1 calc R . .
H33C H 0.7136 -0.1570 1.3754 0.109 Uiso 1 1 calc R . .
C34 C 0.6269(7) -0.0852(5) 0.9520(4) 0.0532(16) Uani 1 1 d . . .
H34A H 0.5534 -0.0391 0.9513 0.064 Uiso 1 1 calc R . .
C35 C 0.7835(10) -0.1649(7) 0.8758(6) 0.098(3) Uani 1 1 d . . .
H35A H 0.8209 -0.1929 0.9301 0.147 Uiso 1 1 calc R . .
H35B H 0.8479 -0.1244 0.8393 0.147 Uiso 1 1 calc R . .
H35C H 0.7572 -0.2240 0.8547 0.147 Uiso 1 1 calc R . .
C36 C 0.6004(10) -0.0429(6) 0.8034(5) 0.082(3) Uani 1 1 d . . .
H36A H 0.5279 0.0016 0.8151 0.124 Uiso 1 1 calc R . .
H36B H 0.5678 -0.0974 0.7795 0.124 Uiso 1 1 calc R . .
H36C H 0.6595 0.0014 0.7651 0.124 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.206(3) . ?
Cd1 O5 2.210(3) . ?
Cd1 O13 2.283(4) . ?
Cd1 O14 2.357(4) . ?
Cd1 O9 2.358(3) . ?
Cd1 O10 2.381(3) . ?
Cd1 C20 2.711(5) . ?
Cd1 Cd4 3.6631(10) . ?
Cd2 O3 2.198(3) . ?
Cd2 O7 2.231(3) 1_546 ?
Cd2 O15 2.248(4) . ?
Cd2 O12 2.365(3) . ?
Cd2 O11 2.369(3) . ?
Cd2 O16 2.411(4) . ?
Cd2 C24 2.717(5) . ?
Cd2 Cd3 3.6608(10) . ?
Cd3 O8 2.233(4) 2_656 ?
Cd3 O8 2.233(4) 1_546 ?
Cd3 O4 2.236(3) 2_647 ?
Cd3 O4 2.236(3) . ?
Cd3 O12 2.324(3) . ?
Cd3 O12 2.324(3) 2_647 ?
Cd3 Cd2 3.6608(10) 2_647 ?
Cd4 O2 2.215(4) . ?
Cd4 O2 2.215(4) 2_556 ?
Cd4 O6 2.250(3) . ?
Cd4 O6 2.250(3) 2_556 ?
Cd4 O9 2.335(3) 2_556 ?
Cd4 O9 2.335(3) . ?
Cd4 Cd1 3.6631(10) 2_556 ?
O1 C7 1.245(6) . ?
O2 C7 1.254(6) . ?
O3 C8 1.257(6) . ?
O4 C8 1.224(6) . ?
O5 C15 1.278(6) . ?
O6 C15 1.245(6) . ?
O7 C16 1.264(6) . ?
O7 Cd2 2.231(3) 1_564 ?
O8 C16 1.234(6) . ?
O8 Cd3 2.233(4) 1_564 ?
O9 C20 1.287(6) . ?
O10 C20 1.238(6) . ?
O11 C24 1.265(6) . ?
O12 C24 1.267(6) . ?
O13 C25 1.238(7) . ?
O14 C28 1.244(8) . ?
O15 C31 1.268(7) . ?
O16 C34 1.235(8) . ?
N1 C25 1.304(7) . ?
N1 C27 1.441(9) . ?
N1 C26 1.468(8) . ?
N2 C28 1.293(9) . ?
N2 C30 1.440(10) . ?
N2 C29 1.463(10) . ?
N3 C31 1.293(7) . ?
N3 C32 1.428(8) . ?
N3 C33 1.462(8) . ?
N4 C34 1.299(8) . ?
N4 C35 1.438(10) . ?
N4 C36 1.466(9) . ?
C1 C2 1.371(7) . ?
C1 C6 1.400(7) . ?
C1 C7 1.525(6) . ?
C2 C3 1.389(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.358(8) . ?
C4 C8 1.510(6) . ?
C5 C6 1.383(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C9 C10 1.363(7) . ?
C9 C14 1.382(7) . ?
C9 C15 1.510(6) . ?
C10 C11 1.409(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(7) . ?
C12 C16 1.507(6) . ?
C13 C14 1.376(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C17 C19 1.386(7) . ?
C17 C18 1.406(7) . ?
C17 C20 1.493(7) . ?
C18 C19 1.388(7) 2_456 ?
C18 H18A 0.9300 . ?
C19 C18 1.388(7) 2_456 ?
C19 H19A 0.9300 . ?
C21 C23 1.376(7) . ?
C21 C22 1.401(7) . ?
C21 C24 1.511(6) . ?
C22 C23 1.379(7) 2_747 ?
C22 H22A 0.9300 . ?
C23 C22 1.379(7) 2_747 ?
C23 H23A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O5 108.02(14) . . ?
O1 Cd1 O13 81.15(14) . . ?
O5 Cd1 O13 99.36(16) . . ?
O1 Cd1 O14 167.60(14) . . ?
O5 Cd1 O14 80.63(14) . . ?
O13 Cd1 O14 88.77(14) . . ?
O1 Cd1 O9 99.70(13) . . ?
O5 Cd1 O9 94.75(14) . . ?
O13 Cd1 O9 164.88(14) . . ?
O14 Cd1 O9 88.16(13) . . ?
O1 Cd1 O10 94.14(14) . . ?
O5 Cd1 O10 146.06(14) . . ?
O13 Cd1 O10 109.43(15) . . ?
O14 Cd1 O10 82.36(14) . . ?
O9 Cd1 O10 55.47(12) . . ?
O1 Cd1 C20 98.72(15) . . ?
O5 Cd1 C20 121.23(15) . . ?
O13 Cd1 C20 136.54(16) . . ?
O14 Cd1 C20 83.62(14) . . ?
O9 Cd1 C20 28.34(13) . . ?
O10 Cd1 C20 27.17(13) . . ?
O1 Cd1 Cd4 71.83(10) . . ?
O5 Cd1 Cd4 78.96(11) . . ?
O13 Cd1 Cd4 150.67(10) . . ?
O14 Cd1 Cd4 119.36(10) . . ?
O9 Cd1 Cd4 38.47(7) . . ?
O10 Cd1 Cd4 84.21(9) . . ?
C20 Cd1 Cd4 61.06(10) . . ?
O3 Cd2 O7 99.50(15) . 1_546 ?
O3 Cd2 O15 109.33(16) . . ?
O7 Cd2 O15 83.81(15) 1_546 . ?
O3 Cd2 O12 98.30(13) . . ?
O7 Cd2 O12 101.26(13) 1_546 . ?
O15 Cd2 O12 150.77(14) . . ?
O3 Cd2 O11 150.40(14) . . ?
O7 Cd2 O11 99.24(14) 1_546 . ?
O15 Cd2 O11 95.31(15) . . ?
O12 Cd2 O11 55.52(12) . . ?
O3 Cd2 O16 80.42(15) . . ?
O7 Cd2 O16 171.88(15) 1_546 . ?
O15 Cd2 O16 88.54(15) . . ?
O12 Cd2 O16 86.76(14) . . ?
O11 Cd2 O16 84.17(15) . . ?
O3 Cd2 C24 124.79(15) . . ?
O7 Cd2 C24 102.16(15) 1_546 . ?
O15 Cd2 C24 123.00(16) . . ?
O12 Cd2 C24 27.78(14) . . ?
O11 Cd2 C24 27.74(14) . . ?
O16 Cd2 C24 84.31(16) . . ?
O3 Cd2 Cd3 79.91(10) . . ?
O7 Cd2 Cd3 71.65(10) 1_546 . ?
O15 Cd2 Cd3 155.05(11) . . ?
O12 Cd2 Cd3 38.27(7) . . ?
O11 Cd2 Cd3 84.52(9) . . ?
O16 Cd2 Cd3 116.17(11) . . ?
C24 Cd2 Cd3 60.47(11) . . ?
O8 Cd3 O8 180.000(1) 2_656 1_546 ?
O8 Cd3 O4 93.07(14) 2_656 2_647 ?
O8 Cd3 O4 86.93(14) 1_546 2_647 ?
O8 Cd3 O4 86.93(14) 2_656 . ?
O8 Cd3 O4 93.07(14) 1_546 . ?
O4 Cd3 O4 180.000(1) 2_647 . ?
O8 Cd3 O12 88.28(14) 2_656 . ?
O8 Cd3 O12 91.72(14) 1_546 . ?
O4 Cd3 O12 92.15(13) 2_647 . ?
O4 Cd3 O12 87.85(13) . . ?
O8 Cd3 O12 91.72(14) 2_656 2_647 ?
O8 Cd3 O12 88.28(14) 1_546 2_647 ?
O4 Cd3 O12 87.85(13) 2_647 2_647 ?
O4 Cd3 O12 92.15(13) . 2_647 ?
O12 Cd3 O12 180.0 . 2_647 ?
O8 Cd3 Cd2 68.48(10) 2_656 2_647 ?
O8 Cd3 Cd2 111.52(10) 1_546 2_647 ?
O4 Cd3 Cd2 59.82(11) 2_647 2_647 ?
O4 Cd3 Cd2 120.18(11) . 2_647 ?
O12 Cd3 Cd2 140.92(8) . 2_647 ?
O12 Cd3 Cd2 39.08(8) 2_647 2_647 ?
O8 Cd3 Cd2 111.52(10) 2_656 . ?
O8 Cd3 Cd2 68.48(10) 1_546 . ?
O4 Cd3 Cd2 120.18(11) 2_647 . ?
O4 Cd3 Cd2 59.82(11) . . ?
O12 Cd3 Cd2 39.08(8) . . ?
O12 Cd3 Cd2 140.92(8) 2_647 . ?
Cd2 Cd3 Cd2 180.0 2_647 . ?
O2 Cd4 O2 180.0 . 2_556 ?
O2 Cd4 O6 94.96(16) . . ?
O2 Cd4 O6 85.04(16) 2_556 . ?
O2 Cd4 O6 85.04(16) . 2_556 ?
O2 Cd4 O6 94.96(16) 2_556 2_556 ?
O6 Cd4 O6 180.0 . 2_556 ?
O2 Cd4 O9 87.46(14) . 2_556 ?
O2 Cd4 O9 92.54(14) 2_556 2_556 ?
O6 Cd4 O9 91.51(12) . 2_556 ?
O6 Cd4 O9 88.49(12) 2_556 2_556 ?
O2 Cd4 O9 92.54(14) . . ?
O2 Cd4 O9 87.46(14) 2_556 . ?
O6 Cd4 O9 88.49(12) . . ?
O6 Cd4 O9 91.51(12) 2_556 . ?
O9 Cd4 O9 180.00(18) 2_556 . ?
O2 Cd4 Cd1 110.39(11) . 2_556 ?
O2 Cd4 Cd1 69.61(11) 2_556 2_556 ?
O6 Cd4 Cd1 118.91(10) . 2_556 ?
O6 Cd4 Cd1 61.09(10) 2_556 2_556 ?
O9 Cd4 Cd1 38.92(8) 2_556 2_556 ?
O9 Cd4 Cd1 141.08(8) . 2_556 ?
O2 Cd4 Cd1 69.61(11) . . ?
O2 Cd4 Cd1 110.39(11) 2_556 . ?
O6 Cd4 Cd1 61.09(10) . . ?
O6 Cd4 Cd1 118.91(10) 2_556 . ?
O9 Cd4 Cd1 141.08(8) 2_556 . ?
O9 Cd4 Cd1 38.92(8) . . ?
Cd1 Cd4 Cd1 180.0 2_556 . ?
C7 O1 Cd1 132.3(3) . . ?
C7 O2 Cd4 133.5(4) . . ?
C8 O3 Cd2 118.5(3) . . ?
C8 O4 Cd3 143.9(3) . . ?
C15 O5 Cd1 119.7(3) . . ?
C15 O6 Cd4 139.8(3) . . ?
C16 O7 Cd2 131.4(3) . 1_564 ?
C16 O8 Cd3 133.3(3) . 1_564 ?
C20 O9 Cd4 132.3(3) . . ?
C20 O9 Cd1 91.3(3) . . ?
Cd4 O9 Cd1 102.62(11) . . ?
C20 O10 Cd1 91.5(3) . . ?
C24 O11 Cd2 91.6(3) . . ?
C24 O12 Cd3 132.4(3) . . ?
C24 O12 Cd2 91.8(3) . . ?
Cd3 O12 Cd2 102.66(11) . . ?
C25 O13 Cd1 131.1(4) . . ?
C28 O14 Cd1 120.7(4) . . ?
C31 O15 Cd2 121.8(4) . . ?
C34 O16 Cd2 117.3(4) . . ?
C25 N1 C27 120.1(6) . . ?
C25 N1 C26 121.3(5) . . ?
C27 N1 C26 118.5(6) . . ?
C28 N2 C30 122.9(7) . . ?
C28 N2 C29 121.0(6) . . ?
C30 N2 C29 115.9(8) . . ?
C31 N3 C32 122.5(6) . . ?
C31 N3 C33 120.6(6) . . ?
C32 N3 C33 116.9(6) . . ?
C34 N4 C35 120.8(6) . . ?
C34 N4 C36 121.3(6) . . ?
C35 N4 C36 117.8(6) . . ?
C2 C1 C6 120.4(5) . . ?
C2 C1 C7 119.5(4) . . ?
C6 C1 C7 120.1(4) . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C8 121.0(4) . . ?
C3 C4 C8 120.3(5) . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 H6A 121.1 . . ?
C1 C6 H6A 121.1 . . ?
O1 C7 O2 127.9(5) . . ?
O1 C7 C1 117.1(4) . . ?
O2 C7 C1 115.1(4) . . ?
O4 C8 O3 126.0(5) . . ?
O4 C8 C4 117.6(5) . . ?
O3 C8 C4 116.4(5) . . ?
C10 C9 C14 118.4(5) . . ?
C10 C9 C15 121.2(4) . . ?
C14 C9 C15 120.4(4) . . ?
C9 C10 C11 121.7(5) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 C16 120.3(4) . . ?
C13 C12 C16 120.0(4) . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 121.5(5) . . ?
C13 C14 H14A 119.2 . . ?
C9 C14 H14A 119.2 . . ?
O6 C15 O5 125.9(4) . . ?
O6 C15 C9 119.0(4) . . ?
O5 C15 C9 115.1(4) . . ?
O8 C16 O7 125.5(4) . . ?
O8 C16 C12 118.8(4) . . ?
O7 C16 C12 115.6(4) . . ?
C19 C17 C18 119.0(4) . . ?
C19 C17 C20 121.4(4) . . ?
C18 C17 C20 119.6(5) . . ?
C19 C18 C17 120.8(5) 2_456 . ?
C19 C18 H18A 119.6 2_456 . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C17 120.2(5) 2_456 . ?
C18 C19 H19A 119.9 2_456 . ?
C17 C19 H19A 119.9 . . ?
O10 C20 O9 121.7(4) . . ?
O10 C20 C17 120.8(4) . . ?
O9 C20 C17 117.4(4) . . ?
O10 C20 Cd1 61.4(3) . . ?
O9 C20 Cd1 60.4(2) . . ?
C17 C20 Cd1 172.6(3) . . ?
C23 C21 C22 119.7(4) . . ?
C23 C21 C24 120.6(4) . . ?
C22 C21 C24 119.7(5) . . ?
C23 C22 C21 120.0(5) 2_747 . ?
C23 C22 H22A 120.0 2_747 . ?
C21 C22 H22A 120.0 . . ?
C21 C23 C22 120.3(5) . 2_747 ?
C21 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 2_747 . ?
O11 C24 O12 121.1(4) . . ?
O11 C24 C21 120.0(4) . . ?
O12 C24 C21 118.7(5) . . ?
O11 C24 Cd2 60.7(2) . . ?
O12 C24 Cd2 60.5(2) . . ?
C21 C24 Cd2 173.9(4) . . ?
O13 C25 N1 126.5(5) . . ?
O13 C25 H25A 116.7 . . ?
N1 C25 H25A 116.7 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O14 C28 N2 124.7(6) . . ?
O14 C28 H28 117.6 . . ?
N2 C28 H28 117.6 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O15 C31 N3 123.0(6) . . ?
O15 C31 H31A 118.5 . . ?
N3 C31 H31A 118.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O16 C34 N4 126.2(7) . . ?
O16 C34 H34A 116.9 . . ?
N4 C34 H34A 116.9 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.138
####################################################################### 
# 
# 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_g
_database_code_depnum_ccdc_archive 'CCDC 1028905'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 Cd3 N4 O16'
_chemical_formula_weight         1121.95

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   'C 2/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                   28.167(6)
_cell_length_b                   9.3075(19)
_cell_length_c                   17.840(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90.00
_cell_volume                     4247.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19804
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19804
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4868
_reflns_number_gt                4457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0539P)²+5.1968P] 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         4859
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_restrained_S_all      0.800
_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 0.138909(5) 0.178467(15) 0.319269(8) 0.02575(6) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.26142(2) 0.2500 0.02572(6) Uani 1 2 d S . .
O1 O 0.07683(6) 0.22726(17) 0.38146(9) 0.0349(3) Uani 1 1 d . . .
O2 O 0.16095(7) 0.27108(19) 0.44890(10) 0.0394(4) Uani 1 1 d . . .
O3 O 0.11655(7) 0.59372(17) 0.76762(10) 0.0420(4) Uani 1 1 d . . .
O4 O 0.03070(7) 0.58251(19) 0.68787(11) 0.0461(4) Uani 1 1 d . . .
O5 O 0.04603(7) 0.08548(18) 0.21964(9) 0.0402(4) Uani 1 1 d . . .
O6 O 0.11182(7) 0.1154(2) 0.18427(10) 0.0496(4) Uani 1 1 d . . .
O7 O 0.21975(7) 0.2217(2) 0.32653(12) 0.0484(4) Uani 1 1 d . . .
O8 O 0.15504(7) -0.05521(18) 0.36375(13) 0.0503(4) Uani 1 1 d . . .
N1 N 0.27748(9) 0.4026(3) 0.35105(16) 0.0578(6) Uani 1 1 d . . .
N2 N 0.12194(10) -0.2664(2) 0.38291(16) 0.0530(6) Uani 1 1 d . . .
C1 C 0.11508(9) 0.2761(2) 0.44345(12) 0.0293(4) Uani 1 1 d . . .
C2 C 0.10593(8) 0.3418(2) 0.51327(12) 0.0293(4) Uani 1 1 d . . .
C3 C 0.05681(9) 0.3391(3) 0.51269(14) 0.0384(5) Uani 1 1 d . . .
H3 H 0.0296 0.2923 0.4703 0.046 Uiso 1 1 calc R . .
C4 C 0.14643(8) 0.4103(3) 0.57705(14) 0.0399(5) Uani 1 1 d . . .
H4 H 0.1797 0.4117 0.5780 0.048 Uiso 1 1 calc R . .
C5 C 0.13757(9) 0.4771(3) 0.63970(14) 0.0419(5) Uani 1 1 d . . .
H5 H 0.1649 0.5227 0.6825 0.050 Uiso 1 1 calc R . .
C6 C 0.04794(9) 0.4061(3) 0.57525(14) 0.0407(5) Uani 1 1 d . . .
H6 H 0.0147 0.4040 0.5744 0.049 Uiso 1 1 calc R . .
C7 C 0.08797(9) 0.4756(2) 0.63851(12) 0.0317(4) Uani 1 1 d . . .
C8 C 0.07775(9) 0.5579(2) 0.70343(13) 0.0348(4) Uani 1 1 d . . .
C9 C 0.06535(9) 0.0838(2) 0.16691(13) 0.0360(4) Uani 1 1 d . . .
C10 C 0.03135(8) 0.0408(2) 0.08020(12) 0.0299(4) Uani 1 1 d . . .
C11 C -0.01517(9) -0.0304(2) 0.06269(13) 0.0358(4) Uani 1 1 d . . .
H11 H -0.0253 -0.0511 0.1049 0.043 Uiso 1 1 calc R . .
C12 C 0.04661(8) 0.0709(3) 0.01731(13) 0.0363(4) Uani 1 1 d . . .
H12 H 0.0780 0.1183 0.0290 0.044 Uiso 1 1 calc R . .
C13 C 0.24509(10) 0.3237(3) 0.36887(17) 0.0449(6) Uani 1 1 d . . .
H13 H 0.2409 0.3458 0.4166 0.054 Uiso 1 1 calc R . .
C14 C 0.30779(19) 0.5150(5) 0.4071(3) 0.1015(15) Uani 1 1 d . . .
H14A H 0.2974 0.5231 0.4518 0.152 Uiso 1 1 calc R . .
H14B H 0.3017 0.6047 0.3780 0.152 Uiso 1 1 calc R . .
H14C H 0.3443 0.4915 0.4286 0.152 Uiso 1 1 calc R . .
C15 C 0.28638(16) 0.3757(5) 0.2773(2) 0.0817(11) Uani 1 1 d . . .
H15A H 0.2635 0.3007 0.2453 0.123 Uiso 1 1 calc R . .
H15B H 0.3220 0.3469 0.2932 0.123 Uiso 1 1 calc R . .
H15C H 0.2795 0.4618 0.2448 0.123 Uiso 1 1 calc R . .
C16 C 0.11777(11) -0.1339(3) 0.35550(17) 0.0463(6) Uani 1 1 d . . .
H16 H 0.0843 -0.0965 0.3278 0.056 Uiso 1 1 calc R . .
C17 C 0.07622(15) -0.3515(3) 0.3731(2) 0.0671(9) Uani 1 1 d . . .
H17A H 0.0451 -0.2996 0.3397 0.101 Uiso 1 1 calc R . .
H17B H 0.0766 -0.3697 0.4264 0.101 Uiso 1 1 calc R . .
H17C H 0.0769 -0.4411 0.3469 0.101 Uiso 1 1 calc R . .
C18 C 0.17236(17) -0.3329(4) 0.4235(4) 0.1042(17) Uani 1 1 d . . .
H18A H 0.1712 -0.4276 0.4015 0.156 Uiso 1 1 calc R . .
H18B H 0.1815 -0.3392 0.4816 0.156 Uiso 1 1 calc R . .
H18C H 0.1980 -0.2764 0.4144 0.156 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.2619(17) . ?
Cd1 O6 2.2778(17) . ?
Cd1 O3 2.2926(16) 6_565 ?
Cd1 O8 2.2945(17) . ?
Cd1 O2 2.2968(16) . ?
Cd1 O1 2.4734(16) . ?
Cd1 O5 2.619(2) . ?
Cd2 O4 2.2110(16) 5_566 ?
Cd2 O4 2.2110(16) 6_565 ?
Cd2 O5 2.2898(15) 2 ?
Cd2 O5 2.2898(15) . ?
Cd2 O1 2.4569(19) 2 ?
Cd2 O1 2.4569(19) . ?
Cd2 Cd1 3.6586(10) 2 ?
O1 C1 1.262(3) . ?
O2 C1 1.255(3) . ?
O3 C8 1.253(3) . ?
O3 Cd1 2.2926(16) 6_566 ?
O4 C8 1.256(3) . ?
O4 Cd2 2.2111(16) 5_566 ?
O5 C9 1.269(3) . ?
O6 C9 1.248(3) . ?
O7 C13 1.237(3) . ?
O8 C16 1.237(3) . ?
N1 C13 1.310(3) . ?
N1 C15 1.461(4) . ?
N1 C14 1.452(5) . ?
N2 C16 1.314(3) . ?
N2 C18 1.437(5) . ?
N2 C17 1.458(4) . ?
C1 C2 1.503(3) . ?
C2 C3 1.380(3) . ?
C2 C4 1.385(3) . ?
C3 C6 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C7 1.388(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.513(3) . ?
C9 C10 1.494(3) . ?
C10 C11 1.382(3) . ?
C10 C12 1.388(3) . ?
C11 C12 1.380(3) 5 ?
C11 H11 0.9300 . ?
C12 C11 1.380(3) 5 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
O7 Cd1 O6 89.43(7) . . ?
O7 Cd1 O3 87.66(7) . 6_565 ?
O6 Cd1 O3 84.21(7) . 6_565 ?
O7 Cd1 O8 95.73(7) . . ?
O6 Cd1 O8 92.97(8) . . ?
O3 Cd1 O8 175.58(7) 6_565 . ?
O7 Cd1 O2 91.96(7) . . ?
O6 Cd1 O2 172.34(7) . . ?
O3 Cd1 O2 88.32(6) 6_565 . ?
O8 Cd1 O2 94.39(7) . . ?
O7 Cd1 O1 145.61(6) . . ?
O6 Cd1 O1 122.32(6) . . ?
O3 Cd1 O1 83.32(6) 6_565 . ?
O8 Cd1 O1 95.38(6) . . ?
O2 Cd1 O1 54.79(6) . . ?
O7 Cd1 O5 142.50(6) . . ?
O6 Cd1 O5 53.13(6) . . ?
O3 Cd1 O5 90.26(6) 6_565 . ?
O8 Cd1 O5 85.32(6) . . ?
O2 Cd1 O5 125.42(6) . . ?
O1 Cd1 O5 70.87(5) . . ?
O4 Cd2 O4 97.86(10) 5_566 6_565 ?
O4 Cd2 O5 88.42(7) 5_566 2 ?
O4 Cd2 O5 165.32(6) 6_565 2 ?
O4 Cd2 O5 165.32(6) 5_566 . ?
O4 Cd2 O5 88.41(7) 6_565 . ?
O5 Cd2 O5 88.69(9) 2 . ?
O4 Cd2 O1 100.98(6) 5_566 2 ?
O4 Cd2 O1 88.83(6) 6_565 2 ?
O5 Cd2 O1 76.91(5) 2 2 ?
O5 Cd2 O1 92.37(6) . 2 ?
O4 Cd2 O1 88.83(6) 5_566 . ?
O4 Cd2 O1 100.98(6) 6_565 . ?
O5 Cd2 O1 92.37(6) 2 . ?
O5 Cd2 O1 76.91(5) . . ?
O1 Cd2 O1 165.13(7) 2 . ?
O4 Cd2 Cd1 73.78(5) 5_566 2 ?
O4 Cd2 Cd1 123.83(5) 6_565 2 ?
O5 Cd2 Cd1 45.39(4) 2 2 ?
O5 Cd2 Cd1 113.61(5) . 2 ?
O1 Cd2 Cd1 42.27(4) 2 2 ?
O1 Cd2 Cd1 133.27(4) . 2 ?
C1 O1 Cd2 151.36(14) . . ?
C1 O1 Cd1 87.41(12) . . ?
Cd2 O1 Cd1 95.81(5) . . ?
C1 O2 Cd1 95.75(13) . . ?
C8 O3 Cd1 126.98(15) . 6_566 ?
C8 O4 Cd2 127.38(15) . 5_566 ?
C9 O5 Cd2 130.17(14) . . ?
C9 O5 Cd1 83.71(13) . . ?
Cd2 O5 Cd1 96.13(6) . . ?
C9 O6 Cd1 100.11(14) . . ?
C13 O7 Cd1 118.77(16) . . ?
C16 O8 Cd1 119.00(17) . . ?
C13 N1 C15 121.5(3) . . ?
C13 N1 C14 120.3(3) . . ?
C15 N1 C14 118.1(3) . . ?
C16 N2 C18 120.5(3) . . ?
C16 N2 C17 121.9(3) . . ?
C18 N2 C17 117.6(3) . . ?
O2 C1 O1 121.86(18) . . ?
O2 C1 C2 118.60(19) . . ?
O1 C1 C2 119.54(19) . . ?
C3 C2 C4 119.56(19) . . ?
C3 C2 C1 120.36(19) . . ?
C4 C2 C1 120.02(19) . . ?
C2 C3 C6 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C6 C3 H3 119.9 . . ?
C2 C4 C5 120.2(2) . . ?
C2 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C7 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C7 C5 H5 119.9 . . ?
C7 C6 C3 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
C6 C7 C5 119.36(18) . . ?
C6 C7 C8 120.8(2) . . ?
C5 C7 C8 119.75(19) . . ?
O3 C8 O4 126.11(19) . . ?
O3 C8 C7 117.5(2) . . ?
O4 C8 C7 116.4(2) . . ?
O6 C9 O5 123.0(2) . . ?
O6 C9 C10 118.15(19) . . ?
O5 C9 C10 118.9(2) . . ?
C11 C10 C12 119.95(19) . . ?
C11 C10 C9 119.94(19) . . ?
C12 C10 C9 120.1(2) . . ?
C12 C11 C10 120.13(19) 5 . ?
C12 C11 H11 119.9 5 . ?
C10 C11 H11 119.9 . . ?
C11 C12 C10 119.9(2) 5 . ?
C11 C12 H12 120.0 5 . ?
C10 C12 H12 120.0 . . ?
O7 C13 N1 124.4(3) . . ?
O7 C13 H13 117.8 . . ?
N1 C13 H13 117.8 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 N2 124.9(3) . . ?
O8 C16 H16 117.5 . . ?
N2 C16 H16 117.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.085
