# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc20jx9s
_database_code_depnum_ccdc_archive 'CCDC 1863295'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Cd N2 O4'
_chemical_formula_weight         560.86

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   17.9642(12)
_cell_length_b                   6.5854(4)
_cell_length_c                   20.6384(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.147(2)
_cell_angle_gamma                90
_cell_volume                     2227.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6119
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.020
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7492
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1967
_reflns_number_gt                1852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+1.1145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1967
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.45661(3) 0.250000 0.01748(11) Uani 1 2 d S T P . .
N1 N 0.41558(13) 0.2849(3) 0.28888(10) 0.0209(4) Uani 1 1 d . . . . .
O1 O 0.58397(11) 0.7035(3) 0.32131(8) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.61164(11) 0.3959(3) 0.36805(8) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.42893(14) 0.6220(4) 0.43353(12) 0.0203(5) Uani 1 1 d . . . . .
H1 H 0.402959 0.544137 0.457082 0.024 Uiso 1 1 calc R U . . .
C2 C 0.46594(14) 0.8146(3) 0.46654(12) 0.0183(5) Uani 1 1 d . . . . .
C3 C 0.48746(16) 1.0648(3) 0.55879(13) 0.0197(5) Uani 1 1 d . . . . .
H3 H 0.478373 1.108517 0.598823 0.024 Uiso 1 1 calc R U . . .
C4 C 0.45470(14) 0.8837(4) 0.52642(12) 0.0195(5) Uani 1 1 d . . . . .
H4 H 0.423856 0.803688 0.544878 0.023 Uiso 1 1 calc R U . . .
C5 C 0.42833(16) 0.5458(3) 0.37337(13) 0.0213(5) Uani 1 1 d . . . . .
H5 H 0.452602 0.626239 0.349029 0.026 Uiso 1 1 calc R U . . .
C6 C 0.39404(14) 0.3509(4) 0.34136(12) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.34254(16) 0.2342(4) 0.36198(13) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.327923 0.280981 0.398730 0.029 Uiso 1 1 calc R U . . .
C8 C 0.31299(17) 0.0519(4) 0.32929(16) 0.0291(6) Uani 1 1 d . . . . .
H8 H 0.277471 -0.027137 0.342857 0.035 Uiso 1 1 calc R U . . .
C9 C 0.33561(18) -0.0157(4) 0.27615(15) 0.0294(6) Uani 1 1 d . . . . .
H9 H 0.316322 -0.141810 0.253045 0.035 Uiso 1 1 calc R U . . .
C10 C 0.38662(17) 0.1046(4) 0.25779(13) 0.0265(6) Uani 1 1 d . . . . .
H10 H 0.402160 0.058373 0.221500 0.032 Uiso 1 1 calc R U . . .
C11 C 0.62424(14) 0.5840(4) 0.37133(12) 0.0173(5) Uani 1 1 d . . . . .
C12 C 0.68967(14) 0.6721(3) 0.43785(11) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.70643(14) 0.8791(4) 0.44421(12) 0.0188(5) Uani 1 1 d . . . . .
H13 H 0.676719 0.967820 0.406056 0.023 Uiso 1 1 calc R U . . .
C14 C 0.76612(15) 0.9561(3) 0.50580(14) 0.0191(5) Uani 1 1 d . . . . .
H14 H 0.777115 1.097746 0.509761 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.284(2) . ?
Cd1 N1 2.284(2) 2_655 ?
Cd1 O1 2.2954(17) . ?
Cd1 O1 2.2954(17) 2_655 ?
Cd1 O2 2.4739(17) 2_655 ?
Cd1 O2 2.4740(17) . ?
Cd1 C11 2.717(2) 2_655 ?
N1 C10 1.349(3) . ?
N1 C6 1.362(3) . ?
O1 C11 1.264(3) . ?
O2 C11 1.256(3) . ?
C1 C5 1.335(3) . ?
C1 C2 1.464(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(3) 5_676 ?
C2 C4 1.407(3) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.459(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(3) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.511(3) . ?
C12 C14 1.393(3) 7_666 ?
C12 C13 1.391(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

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 120.64(10) . 2_655 ?
N1 Cd1 O1 118.82(6) . . ?
N1 Cd1 O1 102.67(7) 2_655 . ?
N1 Cd1 O1 102.67(7) . 2_655 ?
N1 Cd1 O1 118.82(6) 2_655 2_655 ?
O1 Cd1 O1 89.79(8) . 2_655 ?
N1 Cd1 O2 83.03(6) . 2_655 ?
N1 Cd1 O2 87.78(6) 2_655 2_655 ?
O1 Cd1 O2 143.25(6) . 2_655 ?
O1 Cd1 O2 55.09(6) 2_655 2_655 ?
N1 Cd1 O2 87.78(6) . . ?
N1 Cd1 O2 83.03(6) 2_655 . ?
O1 Cd1 O2 55.09(6) . . ?
O1 Cd1 O2 143.25(6) 2_655 . ?
O2 Cd1 O2 161.39(8) 2_655 . ?
N1 Cd1 C11 93.64(7) . 2_655 ?
N1 Cd1 C11 104.01(7) 2_655 2_655 ?
O1 Cd1 C11 116.67(6) . 2_655 ?
O1 Cd1 C11 27.61(7) 2_655 2_655 ?
O2 Cd1 C11 27.49(6) 2_655 2_655 ?
O2 Cd1 C11 170.70(6) . 2_655 ?
C10 N1 C6 118.7(2) . . ?
C10 N1 Cd1 116.81(15) . . ?
C6 N1 Cd1 124.51(15) . . ?
C11 O1 Cd1 95.10(14) . . ?
C11 O2 Cd1 87.09(13) . . ?
C5 C1 C2 126.0(2) . . ?
C5 C1 H1 117.0 . . ?
C2 C1 H1 117.0 . . ?
C3 C2 C4 117.8(2) 5_676 . ?
C3 C2 C1 123.0(2) 5_676 . ?
C4 C2 C1 119.2(2) . . ?
C4 C3 C2 120.8(2) . 5_676 ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 5_676 . ?
C3 C4 C2 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C2 C4 H4 119.3 . . ?
C1 C5 C6 126.4(2) . . ?
C1 C5 H5 116.8 . . ?
C6 C5 H5 116.8 . . ?
N1 C6 C7 120.4(2) . . ?
N1 C6 C5 115.9(2) . . ?
C7 C6 C5 123.8(2) . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N1 C10 C9 123.1(2) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O2 C11 O1 122.7(2) . . ?
O2 C11 C12 118.9(2) . . ?
O1 C11 C12 118.4(2) . . ?
C14 C12 C13 119.2(2) 7_666 . ?
C14 C12 C11 119.5(2) 7_666 . ?
C13 C12 C11 121.3(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C12 120.6(2) . 7_666 ?
C13 C14 H14 119.7 . . ?
C12 C14 H14 119.7 7_666 . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc20jxbt
_database_code_depnum_ccdc_archive 'CCDC 1863296'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Cd N2 O4'
_chemical_formula_weight         560.86

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.789(3)
_cell_length_b                   10.1900(11)
_cell_length_c                   10.2278(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.291(2)
_cell_angle_gamma                90
_cell_volume                     2252.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    814
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  none
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2094
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.527
_diffrn_reflns_point_group_measured_fraction_full 0.527
_reflns_number_total             2094
_reflns_number_gt                1932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.1604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.11(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2094
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.42408(2) 1.08471(5) 0.60884(3) 0.03038(12) Uani 1 1 d . . . . .
N1 N 0.3162(2) 1.0308(5) -0.4767(5) 0.0367(11) Uani 1 1 d . . . . .
N2 N 0.4419(2) 0.8575(5) 0.6377(5) 0.0358(11) Uani 1 1 d . . . . .
O1 O 0.4133(2) 1.2698(5) 0.7448(4) 0.0460(11) Uani 1 1 d . . . . .
O2 O 0.42627(16) 1.0833(7) 0.8492(3) 0.0419(8) Uani 1 1 d . . . . .
O3 O 0.46710(14) 1.0878(7) 1.3487(3) 0.0394(8) Uani 1 1 d . . . . .
O4 O 0.4162(2) 1.2400(5) 1.4451(4) 0.0467(11) Uani 1 1 d . . . . .
C1 C 0.2776(3) 0.9538(6) -0.4182(6) 0.0399(15) Uani 1 1 d . . . . .
C2 C 0.2982(3) 1.0606(7) -0.6040(6) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.324731 1.114856 -0.647607 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2441(3) 1.0180(7) -0.6754(7) 0.0507(17) Uani 1 1 d . . . . .
H3 H 0.233866 1.041625 -0.765339 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2056(3) 0.9406(7) -0.6130(7) 0.0514(18) Uani 1 1 d . . . . .
H4 H 0.167746 0.909877 -0.659235 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2217(3) 0.9080(7) -0.4848(6) 0.0457(16) Uani 1 1 d . . . . .
H5 H 0.195156 0.854516 -0.440536 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2971(3) 0.9248(6) -0.2785(6) 0.0399(14) Uani 1 1 d . . . . .
H6 H 0.336416 0.957817 -0.242457 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2666(3) 0.8587(6) -0.1978(6) 0.0442(15) Uani 1 1 d . . . . .
H7 H 0.227214 0.825561 -0.232930 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2878(3) 0.8303(6) -0.0566(6) 0.0405(15) Uani 1 1 d . . . . .
C9 C 0.3398(3) 0.8898(7) 0.0081(6) 0.0516(18) Uani 1 1 d . . . . .
H9 H 0.361614 0.952816 -0.036594 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3604(3) 0.8584(7) 0.1368(6) 0.0460(16) Uani 1 1 d . . . . .
H10 H 0.397588 0.896943 0.178264 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3285(3) 0.7724(6) 0.2074(6) 0.0375(14) Uani 1 1 d . . . . .
C12 C 0.2744(3) 0.7158(6) 0.1422(6) 0.0451(16) Uani 1 1 d . . . . .
H12 H 0.251457 0.655773 0.187891 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2543(3) 0.7460(7) 0.0132(7) 0.0456(16) Uani 1 1 d . . . . .
H13 H 0.216988 0.708578 -0.028682 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3516(3) 0.7366(6) 0.3442(6) 0.0394(14) Uani 1 1 d . . . . .
H14 H 0.333700 0.662073 0.380574 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3957(3) 0.8009(6) 0.4211(6) 0.0389(14) Uani 1 1 d . . . . .
H15 H 0.410953 0.879928 0.387794 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4223(3) 0.7588(6) 0.5520(6) 0.0384(14) Uani 1 1 d . . . . .
C17 C 0.4300(3) 0.6286(6) 0.5863(6) 0.0505(18) Uani 1 1 d . . . . .
H17 H 0.415950 0.562341 0.524267 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4576(3) 0.5939(12) 0.7087(6) 0.0548(15) Uani 1 1 d . . . . .
H18 H 0.462601 0.504251 0.733042 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4779(4) 0.6914(7) 0.7954(7) 0.0580(19) Uani 1 1 d . . . . .
H19 H 0.498030 0.670031 0.880592 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4690(3) 0.8217(6) 0.7583(7) 0.0463(16) Uani 1 1 d . . . . .
H20 H 0.482613 0.888249 0.820278 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4190(2) 1.2036(6) 0.8510(5) 0.0303(13) Uani 1 1 d . . . . .
C22 C 0.4158(2) 1.2723(5) 0.9786(5) 0.0261(11) Uani 1 1 d . . . . .
C23 C 0.3978(3) 1.4024(6) 0.9809(5) 0.0362(13) Uani 1 1 d . . . . .
H23 H 0.388803 1.449082 0.900323 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3927(3) 1.4654(6) 1.0983(6) 0.0460(16) Uani 1 1 d . . . . .
H24 H 0.380528 1.554847 1.098690 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4056(3) 1.3971(6) 1.2162(5) 0.0377(14) Uani 1 1 d . . . . .
H25 H 0.401248 1.439963 1.296956 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4247(2) 1.2681(6) 1.2178(5) 0.0275(12) Uani 1 1 d . . . . .
C27 C 0.4297(2) 1.2050(5) 1.0983(5) 0.0270(12) Uani 1 1 d . . . . .
H27 H 0.442572 1.115952 1.098178 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4378(2) 1.1938(6) 1.3460(5) 0.0311(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 O4 2.295(4) 1_554 ?
Cd1 O3 2.356(3) 2_657 ?
Cd1 N2 2.360(5) . ?
Cd1 O1 2.373(4) . ?
Cd1 O2 2.453(3) . ?
Cd1 N1 2.463(5) 1_556 ?
N1 C1 1.345(8) . ?
N1 C2 1.346(7) . ?
N2 C20 1.349(8) . ?
N2 C16 1.366(8) . ?
O1 C21 1.271(7) . ?
O2 C21 1.236(9) . ?
O3 C28 1.254(9) . ?
O4 C28 1.260(7) . ?
C1 C5 1.400(8) . ?
C1 C6 1.468(8) . ?
C2 C3 1.376(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.354(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.310(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.488(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(8) . ?
C8 C13 1.382(9) . ?
C9 C10 1.373(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(8) . ?
C11 C14 1.471(8) . ?
C12 C13 1.371(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.335(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.454(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(9) . ?
C17 C18 1.365(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.490(7) . ?
C22 C23 1.384(8) . ?
C22 C27 1.403(7) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(7) . ?
C26 C28 1.510(8) . ?
C27 H27 0.9500 . ?

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
O4 Cd1 O3 96.04(19) 1_554 2_657 ?
O4 Cd1 N2 139.79(15) 1_554 . ?
O3 Cd1 N2 81.0(2) 2_657 . ?
O4 Cd1 O1 82.88(15) 1_554 . ?
O3 Cd1 O1 93.09(18) 2_657 . ?
N2 Cd1 O1 137.18(15) . . ?
O4 Cd1 O2 136.5(2) 1_554 . ?
O3 Cd1 O2 85.67(11) 2_657 . ?
N2 Cd1 O2 83.5(2) . . ?
O1 Cd1 O2 53.7(2) . . ?
O4 Cd1 N1 85.14(16) 1_554 1_556 ?
O3 Cd1 N1 163.91(17) 2_657 1_556 ?
N2 Cd1 N1 87.69(16) . 1_556 ?
O1 Cd1 N1 102.98(16) . 1_556 ?
O2 Cd1 N1 104.54(14) . 1_556 ?
C1 N1 C2 116.1(5) . . ?
C1 N1 Cd1 126.5(4) . 1_554 ?
C2 N1 Cd1 116.2(4) . 1_554 ?
C20 N2 C16 116.9(5) . . ?
C20 N2 Cd1 115.2(4) . . ?
C16 N2 Cd1 127.5(4) . . ?
C21 O1 Cd1 94.2(4) . . ?
C21 O2 Cd1 91.3(4) . . ?
C28 O3 Cd1 120.9(5) . 2_657 ?
C28 O4 Cd1 109.2(4) . 1_556 ?
N1 C1 C5 122.2(6) . . ?
N1 C1 C6 115.5(5) . . ?
C5 C1 C6 122.2(6) . . ?
N1 C2 C3 124.5(6) . . ?
N1 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C4 C3 C2 118.0(6) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C1 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C1 C5 H5 120.3 . . ?
C7 C6 C1 127.6(6) . . ?
C7 C6 H6 116.2 . . ?
C1 C6 H6 116.2 . . ?
C6 C7 C8 126.4(6) . . ?
C6 C7 H7 116.8 . . ?
C8 C7 H7 116.8 . . ?
C9 C8 C13 118.7(6) . . ?
C9 C8 C7 121.0(6) . . ?
C13 C8 C7 120.3(6) . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.6(6) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 117.5(5) . . ?
C10 C11 C14 121.4(5) . . ?
C12 C11 C14 121.0(5) . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C11 124.9(6) . . ?
C15 C14 H14 117.6 . . ?
C11 C14 H14 117.6 . . ?
C14 C15 C16 124.7(6) . . ?
C14 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
N2 C16 C17 121.8(6) . . ?
N2 C16 C15 115.4(5) . . ?
C17 C16 C15 122.7(6) . . ?
C18 C17 C16 120.5(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 118.4(9) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N2 C20 C19 122.6(6) . . ?
N2 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
O2 C21 O1 120.8(5) . . ?
O2 C21 C22 119.9(5) . . ?
O1 C21 C22 119.2(5) . . ?
C23 C22 C27 118.9(5) . . ?
C23 C22 C21 120.7(5) . . ?
C27 C22 C21 120.4(5) . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 C28 120.8(5) . . ?
C27 C26 C28 120.2(5) . . ?
C26 C27 C22 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
O3 C28 O4 123.0(5) . . ?
O3 C28 C26 119.4(5) . . ?
O4 C28 C26 117.6(5) . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_3
_audit_block_doi                 10.5517/ccdc.csd.cc20jxcv
_database_code_depnum_ccdc_archive 'CCDC 1863297'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 Cd N2 O5'
_chemical_formula_weight         592.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.1343(5)
_cell_length_b                   11.5821(6)
_cell_length_c                   20.8179(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.369(2)
_cell_angle_gamma                90
_cell_volume                     2439.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7134
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.940
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10594
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.673
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4289
_reflns_number_gt                3798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+3.3238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4289
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.04327(2) 0.33264(2) 0.41285(2) 0.01991(8) Uani 1 1 d . . . . .
N1 N -0.0815(3) 0.1324(2) 0.42903(13) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.9903(2) 0.2900(2) 0.30179(12) 0.0261(6) Uani 1 1 d . . . . .
O1 O 0.11583(17) 0.46998(17) 0.41100(9) 0.0233(4) Uani 1 1 d . . . . .
O2 O 0.2319(2) 0.31616(17) 0.44231(11) 0.0291(5) Uani 1 1 d . . . . .
O3 O 0.7252(2) 0.34068(18) 0.41147(11) 0.0301(5) Uani 1 1 d . . . . .
O4 O 0.82053(18) 0.50995(18) 0.42019(10) 0.028 Uani 1 1 d . . . . .
O1W O -0.01353(19) 0.34495(16) 0.52540(9) 0.0228(4) Uani 1 1 d . . . . .
H1WB H -0.058956 0.398476 0.539536 0.027 Uiso 1 1 d R U . . .
H1WA H 0.064144 0.377076 0.533736 0.027 Uiso 1 1 d R U . . .
C1 C 1.1085(3) 0.3174(3) 0.28225(15) 0.0346(8) Uani 1 1 d . . . . .
H1 H 1.157894 0.373944 0.306397 0.042 Uiso 1 1 calc R U . . .
C2 C 1.1659(4) 0.2701(3) 0.22933(16) 0.0392(8) Uani 1 1 d . . . . .
H2 H 1.251345 0.293442 0.218072 0.047 Uiso 1 1 calc R U . . .
C3 C 1.0957(4) 0.1888(3) 0.19377(17) 0.0425(9) Uani 1 1 d . . . . .
H3 H 1.132857 0.152730 0.158031 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9190(3) 0.2114(3) 0.26476(15) 0.0299(7) Uani 1 1 d . . . . .
C5 C 0.7022(3) 0.1083(3) 0.25906(15) 0.0319(7) Uani 1 1 d . . . . .
H5 H 0.730316 0.064770 0.223681 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7869(3) 0.1849(3) 0.28517(15) 0.0307(7) Uani 1 1 d . . . . .
H6 H 0.758444 0.227073 0.320993 0.037 Uiso 1 1 calc R U . . .
C7 C 0.9728(3) 0.1607(3) 0.21043(16) 0.0351(8) Uani 1 1 d . . . . .
H7 H 0.922041 0.106364 0.185311 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3133(3) 0.0358(3) 0.31933(16) 0.0305(7) Uani 1 1 d . . . . .
C9 C 0.5696(3) 0.0851(3) 0.27993(15) 0.0309(7) Uani 1 1 d . . . . .
C10 C 0.3923(3) 0.1221(3) 0.34972(18) 0.0368(8) Uani 1 1 d . . . . .
H10 H 0.359209 0.164480 0.384382 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3661(3) -0.0246(3) 0.26924(17) 0.0378(8) Uani 1 1 d . . . . .
H11 H 0.315092 -0.083431 0.247807 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5160(3) 0.1459(3) 0.33018(18) 0.0377(8) Uani 1 1 d . . . . .
H12 H 0.566580 0.205272 0.351291 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4915(3) -0.0008(3) 0.25002(17) 0.0386(8) Uani 1 1 d . . . . .
H13 H 0.525197 -0.043771 0.215733 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1822(3) 0.0084(3) 0.34123(16) 0.0321(7) Uani 1 1 d . . . . .
H14 H 0.140705 -0.060130 0.325141 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1168(3) 0.0723(3) 0.38201(16) 0.0317(7) Uani 1 1 d . . . . .
H15 H 0.155963 0.143727 0.395069 0.038 Uiso 1 1 calc R U . . .
C16 C -0.0089(3) 0.0433(3) 0.40857(15) 0.0285(7) Uani 1 1 d . . . . .
C17 C -0.1661(4) -0.0926(3) 0.44578(19) 0.0414(9) Uani 1 1 d . . . . .
H17 H -0.194774 -0.169892 0.451316 0.050 Uiso 1 1 calc R U . . .
C18 C -0.0498(3) -0.0704(3) 0.41698(17) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.002577 -0.132410 0.402869 0.043 Uiso 1 1 calc R U . . .
C19 C -0.2401(3) -0.0022(3) 0.46639(17) 0.0393(8) Uani 1 1 d . . . . .
H19 H -0.320236 -0.015390 0.486721 0.047 Uiso 1 1 calc R U . . .
C20 C -0.1950(3) 0.1086(3) 0.45680(17) 0.0345(8) Uani 1 1 d . . . . .
H20 H -0.246823 0.171326 0.470509 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3492(3) 0.4910(2) 0.42324(12) 0.0181(6) Uani 1 1 d . . . . .
C22 C 0.4717(2) 0.4375(2) 0.42303(12) 0.0171(6) Uani 1 1 d . . . . .
H22 H 0.478004 0.355801 0.425659 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3411(3) 0.6110(3) 0.41972(14) 0.0235(6) Uani 1 1 d . . . . .
H23 H 0.256754 0.647004 0.418540 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5756(3) 0.6237(3) 0.41646(15) 0.0250(7) Uani 1 1 d . . . . .
H24 H 0.653541 0.668616 0.413722 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4542(3) 0.6792(3) 0.41790(16) 0.0302(7) Uani 1 1 d . . . . .
C26 C 0.4465(3) 0.8090(3) 0.4188(2) 0.0534(12) Uani 1 1 d . . . . .
H26A H 0.479828 0.837605 0.460964 0.080 Uiso 1 1 calc R U . . .
H26B H 0.354411 0.833216 0.410591 0.080 Uiso 1 1 calc R U . . .
H26C H 0.500307 0.840600 0.385342 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5855(3) 0.5043(3) 0.41894(12) 0.0194(6) Uani 1 1 d . . . . .
C28 C 0.7185(3) 0.4487(3) 0.41680(13) 0.0202(6) Uani 1 1 d . . . . .
C29 C 0.2258(3) 0.4196(2) 0.42690(13) 0.0195(6) 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 2.2669(19) . ?
Cd1 O3 2.347(2) 1_455 ?
Cd1 O1W 2.349(2) . ?
Cd1 N1 2.379(3) . ?
Cd1 N2 2.408(3) 1_455 ?
Cd1 O4 2.484(2) 1_455 ?
N1 C20 1.346(4) . ?
N1 C16 1.350(4) . ?
N2 C1 1.327(4) . ?
N2 C4 1.370(4) . ?
O1 C29 1.284(3) . ?
O2 C29 1.241(3) . ?
O3 C28 1.258(3) . ?
O4 C28 1.253(3) . ?
O1W H1WB 0.8360 . ?
O1W H1WA 0.8787 . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(5) . ?
C2 H2 0.9500 . ?
C3 C7 1.353(5) . ?
C3 H3 0.9500 . ?
C4 C7 1.412(5) . ?
C4 C6 1.461(4) . ?
C5 C6 1.329(4) . ?
C5 C9 1.461(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.389(5) . ?
C8 C10 1.407(4) . ?
C8 C14 1.465(4) . ?
C9 C13 1.395(4) . ?
C9 C12 1.398(5) . ?
C10 C12 1.368(5) . ?
C10 H10 0.9500 . ?
C11 C13 1.383(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.332(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.458(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.394(5) . ?
C17 C19 1.372(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 C23 1.393(4) . ?
C21 C29 1.505(4) . ?
C22 C27 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 C27 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.505(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.496(4) . ?

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 O3 133.12(7) . 1_455 ?
O1 Cd1 O1W 85.68(7) . . ?
O3 Cd1 O1W 94.56(7) 1_455 . ?
O1 Cd1 N1 143.96(8) . . ?
O3 Cd1 N1 82.49(8) 1_455 . ?
O1W Cd1 N1 86.01(8) . . ?
O1 Cd1 N2 89.26(8) . 1_455 ?
O3 Cd1 N2 101.17(8) 1_455 1_455 ?
O1W Cd1 N2 162.39(8) . 1_455 ?
N1 Cd1 N2 88.23(9) . 1_455 ?
O1 Cd1 O4 79.59(7) . 1_455 ?
O3 Cd1 O4 53.78(7) 1_455 1_455 ?
O1W Cd1 O4 85.85(7) . 1_455 ?
N1 Cd1 O4 134.56(8) . 1_455 ?
N2 Cd1 O4 109.82(8) 1_455 1_455 ?
C20 N1 C16 118.3(3) . . ?
C20 N1 Cd1 114.2(2) . . ?
C16 N1 Cd1 127.1(2) . . ?
C1 N2 C4 116.2(3) . . ?
C1 N2 Cd1 115.24(19) . 1_655 ?
C4 N2 Cd1 125.2(2) . 1_655 ?
C29 O1 Cd1 106.51(17) . . ?
C28 O3 Cd1 95.61(17) . 1_655 ?
C28 O4 Cd1 89.34(17) . 1_655 ?
Cd1 O1W H1WB 110.8 . . ?
Cd1 O1W H1WA 106.5 . . ?
H1WB O1W H1WA 97.0 . . ?
N2 C1 C2 125.2(3) . . ?
N2 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C7 C3 C2 118.9(3) . . ?
C7 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
N2 C4 C7 120.8(3) . . ?
N2 C4 C6 115.9(3) . . ?
C7 C4 C6 123.3(3) . . ?
C6 C5 C9 125.8(3) . . ?
C6 C5 H5 117.1 . . ?
C9 C5 H5 117.1 . . ?
C5 C6 C4 127.0(3) . . ?
C5 C6 H6 116.5 . . ?
C4 C6 H6 116.5 . . ?
C3 C7 C4 120.7(3) . . ?
C3 C7 H7 119.7 . . ?
C4 C7 H7 119.7 . . ?
C11 C8 C10 117.5(3) . . ?
C11 C8 C14 121.4(3) . . ?
C10 C8 C14 121.1(3) . . ?
C13 C9 C12 117.2(3) . . ?
C13 C9 C5 120.4(3) . . ?
C12 C9 C5 122.3(3) . . ?
C12 C10 C8 121.1(3) . . ?
C12 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
C13 C11 C8 121.1(3) . . ?
C13 C11 H11 119.4 . . ?
C8 C11 H11 119.4 . . ?
C10 C12 C9 121.6(3) . . ?
C10 C12 H12 119.2 . . ?
C9 C12 H12 119.2 . . ?
C11 C13 C9 121.4(3) . . ?
C11 C13 H13 119.3 . . ?
C9 C13 H13 119.3 . . ?
C15 C14 C8 124.9(3) . . ?
C15 C14 H14 117.6 . . ?
C8 C14 H14 117.6 . . ?
C14 C15 C16 126.3(3) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 H15 116.8 . . ?
N1 C16 C18 120.7(3) . . ?
N1 C16 C15 116.7(3) . . ?
C18 C16 C15 122.5(3) . . ?
C19 C17 C18 119.4(3) . . ?
C19 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C16 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C16 C18 H18 120.0 . . ?
C17 C19 C20 118.2(3) . . ?
C17 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N1 C20 C19 123.4(3) . . ?
N1 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 C23 119.7(3) . . ?
C22 C21 C29 120.0(3) . . ?
C23 C21 C29 120.3(2) . . ?
C21 C22 C27 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C27 C22 H22 120.2 . . ?
C25 C23 C21 121.3(3) . . ?
C25 C23 H23 119.3 . . ?
C21 C23 H23 119.3 . . ?
C25 C24 C27 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C27 C24 H24 119.3 . . ?
C24 C25 C23 118.0(3) . . ?
C24 C25 C26 120.5(3) . . ?
C23 C25 C26 121.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C22 119.8(3) . . ?
C24 C27 C28 119.4(3) . . ?
C22 C27 C28 120.8(3) . . ?
O4 C28 O3 121.3(3) . . ?
O4 C28 C27 119.8(3) . . ?
O3 C28 C27 119.0(2) . . ?
O2 C29 O1 122.3(3) . . ?
O2 C29 C21 121.0(2) . . ?
O1 C29 C21 116.6(3) . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.068

