# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Zn1
_database_code_depnum_ccdc_archive 'CCDC 1055702'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-05-07 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 H12 N2 O4 Zn'
_chemical_formula_weight         409.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_HALL  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.967(6)
_cell_length_b                   8.0530(16)
_cell_length_c                   15.285(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.27(3)
_cell_angle_gamma                90.00
_cell_volume                     3250.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3729
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.794
_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            14994
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3729
_reflns_number_gt                2585
_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)+(0.0433P)²+5.1566P] 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         3716
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Zn1 Zn 0.626608(14) 0.12168(4) -0.06737(3) 0.02644(13) Uani 1 1 d . . .
O1 O 0.57907(10) 0.0280(3) -0.19038(19) 0.0382(6) Uani 1 1 d . . .
O2 O 0.64499(10) 0.0908(3) -0.2219(2) 0.0454(7) Uani 1 1 d . . .
O3 O 0.66449(10) 0.3235(3) -0.0204(2) 0.0381(7) Uani 1 1 d . . .
O4 O 0.60358(10) 0.4743(3) -0.1296(2) 0.0470(8) Uani 1 1 d . . .
N1 N 0.58061(10) 0.1241(3) 0.00938(19) 0.0257(6) Uani 1 1 d . . .
N2 N 0.67248(10) -0.0854(3) -0.0061(2) 0.0257(6) Uani 1 1 d . . .
C1 C 0.59995(13) 0.0556(4) 0.0951(3) 0.0301(8) Uani 1 1 d . . .
H1A H 0.6310 0.0023 0.1138 0.036 Uiso 1 1 calc R . .
C2 C 0.57706(13) 0.0570(4) 0.1607(2) 0.0277(7) Uani 1 1 d . . .
C3 C 0.53189(13) 0.1400(4) 0.1335(3) 0.0319(8) Uani 1 1 d . . .
H3A H 0.5158 0.1453 0.1751 0.038 Uiso 1 1 calc R . .
C4 C 0.50973(13) 0.2172(4) 0.0429(3) 0.0311(8) Uani 1 1 d . . .
C5 C 0.53456(13) 0.2052(4) -0.0197(3) 0.0275(7) Uani 1 1 d . . .
C6 C 0.46331(14) 0.3040(5) 0.0119(3) 0.0410(10) Uani 1 1 d . . .
H6A H 0.4469 0.3151 0.0526 0.049 Uiso 1 1 calc R . .
C7 C 0.44263(14) 0.3716(5) -0.0780(3) 0.0436(10) Uani 1 1 d . . .
H7A H 0.4120 0.4284 -0.0981 0.052 Uiso 1 1 calc R . .
C8 C 0.46683(14) 0.3566(4) -0.1404(3) 0.0398(9) Uani 1 1 d . . .
H8A H 0.4520 0.4022 -0.2016 0.048 Uiso 1 1 calc R . .
C9 C 0.51213(13) 0.2755(4) -0.1119(3) 0.0333(8) Uani 1 1 d . . .
H9A H 0.5281 0.2668 -0.1534 0.040 Uiso 1 1 calc R . .
C10 C 0.60273(14) 0.0287(4) -0.2446(3) 0.0327(8) Uani 1 1 d . . .
C11 C 0.65180(12) -0.2299(4) -0.0448(3) 0.0257(7) Uani 1 1 d . . .
H11A H 0.6217 -0.2271 -0.0997 0.031 Uiso 1 1 calc R . .
C12 C 0.67211(12) -0.3862(4) -0.0088(3) 0.0266(7) Uani 1 1 d . . .
C13 C 0.71652(13) -0.3915(4) 0.0710(3) 0.0294(8) Uani 1 1 d . . .
H13A H 0.7307 -0.4933 0.0970 0.035 Uiso 1 1 calc R . .
C14 C 0.74125(13) -0.2420(4) 0.1146(3) 0.0281(8) Uani 1 1 d . . .
C15 C 0.71826(12) -0.0898(4) 0.0742(3) 0.0248(7) Uani 1 1 d . . .
C16 C 0.78756(14) -0.2422(5) 0.1972(3) 0.0380(9) Uani 1 1 d . . .
H16A H 0.8025 -0.3420 0.2253 0.046 Uiso 1 1 calc R . .
C17 C 0.81017(15) -0.0948(5) 0.2353(3) 0.0463(11) Uani 1 1 d . . .
H17A H 0.8406 -0.0949 0.2896 0.056 Uiso 1 1 calc R . .
C18 C 0.78820(14) 0.0563(5) 0.1937(3) 0.0419(10) Uani 1 1 d . . .
H18A H 0.8045 0.1554 0.2200 0.050 Uiso 1 1 calc R . .
C19 C 0.74315(14) 0.0596(4) 0.1150(3) 0.0349(9) Uani 1 1 d . . .
H19A H 0.7288 0.1608 0.0882 0.042 Uiso 1 1 calc R . .
C20 C 0.64356(14) 0.4605(4) -0.0590(3) 0.0309(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.927(2) . ?
Zn1 O1 1.968(3) . ?
Zn1 N2 2.097(3) . ?
Zn1 N1 2.106(3) . ?
O1 C10 1.274(5) . ?
O2 C10 1.233(4) . ?
O3 C20 1.280(4) . ?
O4 C20 1.221(4) . ?
N1 C1 1.316(4) . ?
N1 C5 1.384(4) . ?
N2 C11 1.331(4) . ?
N2 C15 1.389(4) . ?
C1 C2 1.412(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.373(5) . ?
C2 C10 1.497(5) 6_556 ?
C3 C4 1.409(5) . ?
C3 H3A 0.9300 . ?
C4 C6 1.413(5) . ?
C4 C5 1.418(5) . ?
C5 C9 1.405(5) . ?
C6 C7 1.366(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C2 1.497(5) 6 ?
C11 C12 1.402(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.362(5) . ?
C12 C20 1.508(4) 1_545 ?
C13 C14 1.419(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.410(4) . ?
C14 C16 1.415(5) . ?
C15 C19 1.409(4) . ?
C16 C17 1.365(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.399(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.364(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C12 1.508(4) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 138.35(12) . . ?
O3 Zn1 N2 110.17(11) . . ?
O1 Zn1 N2 100.82(11) . . ?
O3 Zn1 N1 100.27(12) . . ?
O1 Zn1 N1 100.45(11) . . ?
N2 Zn1 N1 100.87(11) . . ?
C10 O1 Zn1 105.5(2) . . ?
C20 O3 Zn1 117.8(2) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Zn1 116.3(2) . . ?
C5 N1 Zn1 124.9(2) . . ?
C11 N2 C15 117.5(3) . . ?
C11 N2 Zn1 114.2(2) . . ?
C15 N2 Zn1 127.9(2) . . ?
N1 C1 C2 124.9(3) . . ?
N1 C1 H1A 117.6 . . ?
C2 C1 H1A 117.6 . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C10 123.4(4) . 6_556 ?
C1 C2 C10 119.5(3) . 6_556 ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C6 C4 C3 122.3(4) . . ?
C6 C4 C5 118.9(4) . . ?
C3 C4 C5 118.8(3) . . ?
N1 C5 C9 120.0(3) . . ?
N1 C5 C4 120.3(3) . . ?
C9 C5 C4 119.7(3) . . ?
C7 C6 C4 119.9(4) . . ?
C7 C6 H6A 120.1 . . ?
C4 C6 H6A 120.1 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C5 120.0(4) . . ?
C8 C9 H9A 120.0 . . ?
C5 C9 H9A 120.0 . . ?
O2 C10 O1 123.8(4) . . ?
O2 C10 C2 120.0(4) . 6 ?
O1 C10 C2 116.1(3) . 6 ?
N2 C11 C12 124.8(3) . . ?
N2 C11 H11A 117.6 . . ?
C12 C11 H11A 117.6 . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C20 123.3(3) . 1_545 ?
C11 C12 C20 118.8(3) . 1_545 ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C16 119.7(3) . . ?
C15 C14 C13 118.4(3) . . ?
C16 C14 C13 121.9(3) . . ?
N2 C15 C14 121.1(3) . . ?
N2 C15 C19 119.9(3) . . ?
C14 C15 C19 119.0(3) . . ?
C17 C16 C14 119.5(3) . . ?
C17 C16 H16A 120.2 . . ?
C14 C16 H16A 120.2 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C15 120.3(3) . . ?
C18 C19 H19A 119.9 . . ?
C15 C19 H19A 119.9 . . ?
O4 C20 O3 125.7(3) . . ?
O4 C20 C12 119.8(3) . 1_565 ?
O3 C20 C12 114.5(3) . 1_565 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.448
_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_Cd1
_database_code_depnum_ccdc_archive 'CCDC 1055703'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Cd N2 O4 '
_chemical_formula_sum            'C20 H12 Cd N2 O4'
_chemical_formula_weight         456.73

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   28.893(6)
_cell_length_b                   8.2386(16)
_cell_length_c                   15.421(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.10(3)
_cell_angle_gamma                90.00
_cell_volume                     3376.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3876
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.831
_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            15807
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3876
_reflns_number_gt                3225
_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)+(0.0329P)²+3.2672P] 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         3866
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.371433(7) 0.12502(2) 0.575904(13) 0.02751(7) Uani 1 1 d . . .
O1 O 0.42994(8) -0.0186(3) 0.69457(15) 0.0442(5) Uani 1 1 d . . .
O2 O 0.32278(10) 0.3249(3) 0.50480(19) 0.0532(6) Uani 1 1 d . . .
O3 O 0.38743(9) 0.4542(3) 0.60901(18) 0.0487(6) Uani 1 1 d . . .
O4 O 0.36682(8) -0.0754(3) 0.22604(15) 0.0406(5) Uani 1 1 d . . .
N1 N 0.42361(8) 0.1331(3) 0.49277(16) 0.0288(5) Uani 1 1 d . . .
N2 N 0.32261(8) -0.0988(2) 0.49752(17) 0.0281(5) Uani 1 1 d . . .
C1 C 0.46927(10) 0.2113(3) 0.52388(19) 0.0272(5) Uani 1 1 d . . .
C2 C 0.49063(12) 0.2746(4) 0.6161(2) 0.0367(6) Uani 1 1 d . . .
H2 H 0.4739 0.2623 0.6564 0.044 Uiso 1 1 calc R . .
C3 C 0.53546(13) 0.3534(4) 0.6465(2) 0.0435(7) Uani 1 1 d . . .
H3 H 0.5494 0.3931 0.7079 0.052 Uiso 1 1 calc R . .
C4 C 0.56104(13) 0.3757(4) 0.5864(3) 0.0510(8) Uani 1 1 d . . .
H4 H 0.5913 0.4322 0.6076 0.061 Uiso 1 1 calc R . .
C5 C 0.54162(12) 0.3149(4) 0.4972(3) 0.0447(8) Uani 1 1 d . . .
H5 H 0.5589 0.3299 0.4580 0.054 Uiso 1 1 calc R . .
C6 C 0.49560(10) 0.2293(3) 0.4635(2) 0.0311(6) Uani 1 1 d . . .
C7 C 0.47491(11) 0.1590(4) 0.3733(2) 0.0332(6) Uani 1 1 d . . .
H7 H 0.4918 0.1673 0.3330 0.040 Uiso 1 1 calc R . .
C8 C 0.43018(11) 0.0785(3) 0.34471(19) 0.0291(5) Uani 1 1 d . . .
C9 C 0.40565(10) 0.0698(3) 0.40755(19) 0.0290(5) Uani 1 1 d . . .
H9 H 0.3749 0.0160 0.3876 0.035 Uiso 1 1 calc R . .
C10 C 0.40713(11) 0.0017(3) 0.24912(19) 0.0323(6) Uani 1 1 d . . .
C11 C 0.32126(10) 0.6087(3) 0.4966(2) 0.0292(5) Uani 1 1 d . . .
C12 C 0.34670(12) 0.4526(3) 0.5420(2) 0.0345(6) Uani 1 1 d . . .
C13 C 0.34250(10) -0.2407(3) 0.5342(2) 0.0287(5) Uani 1 1 d . . .
H13 H 0.3722 -0.2403 0.5879 0.034 Uiso 1 1 calc R . .
C14 C 0.27804(10) -0.0984(3) 0.41882(19) 0.0275(5) Uani 1 1 d . . .
C15 C 0.25463(12) 0.0497(3) 0.3794(2) 0.0374(7) Uani 1 1 d . . .
H15 H 0.2696 0.1476 0.4057 0.045 Uiso 1 1 calc R . .
C16 C 0.20990(13) 0.0492(4) 0.3024(3) 0.0468(8) Uani 1 1 d . . .
H16 H 0.1944 0.1472 0.2776 0.056 Uiso 1 1 calc R . .
C17 C 0.18720(13) -0.0969(4) 0.2605(3) 0.0504(8) Uani 1 1 d . . .
H17 H 0.1572 -0.0948 0.2074 0.060 Uiso 1 1 calc R . .
C18 C 0.20866(12) -0.2415(4) 0.2968(2) 0.0420(7) Uani 1 1 d . . .
H18 H 0.1932 -0.3379 0.2687 0.050 Uiso 1 1 calc R . .
C19 C 0.25432(10) -0.2460(3) 0.3769(2) 0.0300(6) Uani 1 1 d . . .
C20 C 0.27744(11) -0.3927(3) 0.4188(2) 0.0328(6) Uani 1 1 d . . .
H20 H 0.2627 -0.4912 0.3930 0.039 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 O2 2.164(2) . ?
Cd1 O1 2.276(2) . ?
Cd1 N1 2.332(2) . ?
Cd1 N2 2.348(2) . ?
Cd1 O4 2.406(2) 6_556 ?
Cd1 O3 2.765(2) . ?
Cd1 C10 2.670(3) 6_556 ?
O1 C10 1.264(3) 6_556 ?
O2 C12 1.266(4) . ?
O3 C12 1.224(4) . ?
O4 C10 1.250(4) . ?
O4 Cd1 2.406(2) 6 ?
N1 C9 1.317(3) . ?
N1 C1 1.374(3) . ?
N2 C13 1.327(3) . ?
N2 C14 1.380(4) . ?
C1 C2 1.409(4) . ?
C1 C6 1.422(4) . ?
C2 C3 1.358(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(4) . ?
C7 C8 1.362(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(4) . ?
C8 C10 1.499(4) . ?
C9 H9 0.9300 . ?
C10 O1 1.264(3) 6 ?
C10 Cd1 2.670(3) 6 ?
C11 C20 1.361(4) 1_565 ?
C11 C13 1.405(4) 1_565 ?
C11 C12 1.510(4) . ?
C13 C11 1.405(4) 1_545 ?
C13 H13 0.9300 . ?
C14 C15 1.412(4) . ?
C14 C19 1.421(4) . ?
C15 C16 1.369(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(4) . ?
C20 C11 1.361(4) 1_545 ?
C20 H20 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
O2 Cd1 O1 158.93(9) . . ?
O2 Cd1 N1 97.55(9) . . ?
O1 Cd1 N1 91.17(8) . . ?
O2 Cd1 N2 101.38(9) . . ?
O1 Cd1 N2 96.46(9) . . ?
N1 Cd1 N2 97.28(8) . . ?
O2 Cd1 O4 110.28(9) . 6_556 ?
O1 Cd1 O4 56.08(7) . 6_556 ?
N1 Cd1 O4 145.68(8) . 6_556 ?
N2 Cd1 O4 96.49(8) . 6_556 ?
O2 Cd1 C10 136.38(10) . 6_556 ?
O1 Cd1 C10 28.19(8) . 6_556 ?
N1 Cd1 C10 118.81(9) . 6_556 ?
N2 Cd1 C10 97.25(8) . 6_556 ?
O4 Cd1 C10 27.89(8) 6_556 6_556 ?
C10 O1 Cd1 93.52(18) 6_556 . ?
C12 O2 Cd1 105.8(2) . . ?
C10 O4 Cd1 87.89(16) . 6 ?
C9 N1 C1 118.8(2) . . ?
C9 N1 Cd1 116.81(18) . . ?
C1 N1 Cd1 124.09(17) . . ?
C13 N2 C14 118.4(2) . . ?
C13 N2 Cd1 113.57(18) . . ?
C14 N2 Cd1 128.00(16) . . ?
N1 C1 C2 120.4(2) . . ?
N1 C1 C6 120.5(2) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 122.9(3) . . ?
C7 C6 C1 118.4(3) . . ?
C5 C6 C1 118.7(3) . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C10 121.5(2) . . ?
C9 C8 C10 120.4(3) . . ?
N1 C9 C8 124.0(3) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
O4 C10 O1 122.5(3) . 6 ?
O4 C10 C8 120.0(2) . . ?
O1 C10 C8 117.5(3) 6 . ?
O4 C10 Cd1 64.22(15) . 6 ?
O1 C10 Cd1 58.29(15) 6 6 ?
C8 C10 Cd1 175.8(2) . 6 ?
C20 C11 C13 118.4(2) 1_565 1_565 ?
C20 C11 C12 121.1(2) 1_565 . ?
C13 C11 C12 120.4(3) 1_565 . ?
O3 C12 O2 124.4(3) . . ?
O3 C12 C11 121.0(3) . . ?
O2 C12 C11 114.7(3) . . ?
N2 C13 C11 123.8(3) . 1_545 ?
N2 C13 H13 118.1 . . ?
C11 C13 H13 118.1 1_545 . ?
N2 C14 C15 120.3(2) . . ?
N2 C14 C19 121.0(2) . . ?
C15 C14 C19 118.7(3) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 122.4(3) . . ?
C20 C19 C14 117.9(3) . . ?
C18 C19 C14 119.6(3) . . ?
C11 C20 C19 120.4(2) 1_545 . ?
C11 C20 H20 119.8 1_545 . ?
C19 C20 H20 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.098
