# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1891845'
loop_
_audit_author_name
_audit_author_address
'Yufang Tao'
;Jilin University
China
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H6 Cd N O6'
_chemical_formula_weight         396.60

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                   12.501(3)
_cell_length_b                   7.2941(15)
_cell_length_c                   15.655(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.12(3)
_cell_angle_gamma                90
_cell_volume                     1395.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7208
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.593
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7208
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             2264
_reflns_number_gt                2049
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0318P)²+4.1766P] 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         2264
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004

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
O4 O 0.0802(2) 0.3277(4) 0.2935(2) 0.0273(7) Uani 1 1 d . . . . .
O2 O 0.0831(3) 0.5610(5) -0.1328(2) 0.0390(9) Uani 1 1 d . . . . .
O1 O 0.0098(3) 0.8312(4) -0.1086(2) 0.0361(8) Uani 1 1 d . . . . .
N1 N 0.1412(3) 0.7930(5) 0.1556(2) 0.0223(8) Uani 1 1 d . . . . .
C1 C 0.0960(4) 0.7987(6) 0.0695(3) 0.0225(10) Uani 1 1 d . . . . .
H1 H 0.0493 0.8954 0.0486 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0634(4) 0.6891(6) -0.0859(3) 0.0231(10) Uani 1 1 d . . . . .
C2 C 0.1156(4) 0.6687(6) 0.0108(3) 0.0214(9) Uani 1 1 d . . . . .
C3 C 0.1831(4) 0.5242(6) 0.0415(3) 0.0325(11) Uani 1 1 d . . . . .
H3 H 0.1966 0.4330 0.0036 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2071(3) 0.6506(6) 0.1852(3) 0.0189(9) Uani 1 1 d . . . . .
O5 O 0.3925(4) 0.5157(6) 0.5996(2) 0.0559(12) Uani 1 1 d . . . . .
O6 O 0.4616(3) 0.7915(5) 0.5835(2) 0.0460(10) Uani 1 1 d . . . . .
C4 C 0.2310(4) 0.5157(6) 0.1299(3) 0.0296(11) Uani 1 1 d . . . . .
H4 H 0.2786 0.4206 0.1517 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1810(3) 0.3313(6) 0.2965(2) 0.0191(9) Uani 1 1 d . . . . .
C6 C 0.2604(3) 0.6473(6) 0.2810(3) 0.0209(9) Uani 1 1 d . . . . .
C7 C 0.2475(3) 0.4967(5) 0.3328(3) 0.0192(9) Uani 1 1 d . . . . .
C11 C 0.3232(4) 0.7950(6) 0.3187(3) 0.0281(10) Uani 1 1 d . . . . .
H11 H 0.3324 0.8953 0.2843 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2963(4) 0.4986(6) 0.4207(3) 0.0268(10) Uani 1 1 d . . . . .
H8 H 0.2883 0.3982 0.4554 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3570(4) 0.6478(6) 0.4577(3) 0.0253(10) Uani 1 1 d . . . . .
C14 C 0.4066(4) 0.6430(7) 0.5543(3) 0.0317(11) Uani 1 1 d . . . . .
C10 C 0.3723(4) 0.7956(6) 0.4067(3) 0.0271(10) Uani 1 1 d . . . . .
H10 H 0.4150 0.8944 0.4311 0.032 Uiso 1 1 calc R U . . .
Cd1 Cd 0.06887(3) 0.02004(4) 0.23024(2) 0.01932(12) Uani 1 1 d . . . . .
O3 O 0.2288(3) 0.1973(4) 0.2714(2) 0.0325(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
O4 C13 1.252(5) . ?
O4 Cd1 2.299(3) 2 ?
O4 Cd1 2.445(3) . ?
O2 C12 1.245(5) . ?
O2 Cd1 2.194(3) 4_565 ?
O1 C12 1.245(5) . ?
O1 Cd1 2.232(3) 3_565 ?
N1 C5 1.346(5) . ?
N1 C1 1.349(5) . ?
N1 Cd1 2.317(4) 1_565 ?
C1 C2 1.378(6) . ?
C12 C2 1.524(6) . ?
C2 C3 1.373(6) . ?
C3 C4 1.390(6) . ?
C5 C4 1.384(6) . ?
C5 C6 1.507(6) . ?
O5 C14 1.203(6) . ?
O6 C14 1.312(6) . ?
C13 O3 1.251(5) . ?
C13 C7 1.507(6) . ?
C6 C11 1.390(6) . ?
C6 C7 1.394(6) . ?
C7 C8 1.385(6) . ?
C11 C10 1.385(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.378(6) . ?
C9 C14 1.510(6) . ?
Cd1 O2 2.194(3) 4_566 ?
Cd1 O1 2.232(3) 3_565 ?
Cd1 O4 2.299(3) 2_545 ?
Cd1 N1 2.317(4) 1_545 ?
Cd1 O3 2.354(3) . ?

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
C13 O4 Cd1 140.2(3) . 2 ?
C13 O4 Cd1 90.4(2) . . ?
Cd1 O4 Cd1 121.24(12) 2 . ?
C12 O2 Cd1 142.5(3) . 4_565 ?
C12 O1 Cd1 139.7(3) . 3_565 ?
C5 N1 C1 117.8(4) . . ?
C5 N1 Cd1 130.8(3) . 1_565 ?
C1 N1 Cd1 110.9(3) . 1_565 ?
N1 C1 C2 123.3(4) . . ?
O2 C12 O1 128.1(4) . . ?
O2 C12 C2 114.6(4) . . ?
O1 C12 C2 117.3(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C12 121.8(4) . . ?
C1 C2 C12 119.7(4) . . ?
C2 C3 C4 119.2(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 117.7(4) . . ?
C4 C5 C6 120.2(4) . . ?
C5 C4 C3 119.1(4) . . ?
O3 C13 O4 121.0(4) . . ?
O3 C13 C7 118.8(4) . . ?
O4 C13 C7 120.2(4) . . ?
C11 C6 C7 119.2(4) . . ?
C11 C6 C5 120.2(4) . . ?
C7 C6 C5 120.7(4) . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 C13 118.5(4) . . ?
C6 C7 C13 122.2(4) . . ?
C10 C11 C6 121.2(4) . . ?
C9 C8 C7 120.9(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 C14 121.4(4) . . ?
C8 C9 C14 118.3(4) . . ?
O5 C14 O6 124.3(4) . . ?
O5 C14 C9 121.8(4) . . ?
O6 C14 C9 113.8(4) . . ?
C9 C10 C11 119.1(4) . . ?
O2 Cd1 O1 153.48(14) 4_566 3_565 ?
O2 Cd1 O4 83.71(12) 4_566 2_545 ?
O1 Cd1 O4 87.80(12) 3_565 2_545 ?
O2 Cd1 N1 109.87(13) 4_566 1_545 ?
O1 Cd1 N1 93.80(12) 3_565 1_545 ?
O4 Cd1 N1 82.60(12) 2_545 1_545 ?
O2 Cd1 O3 89.45(13) 4_566 . ?
O1 Cd1 O3 99.40(13) 3_565 . ?
O4 Cd1 O3 172.76(11) 2_545 . ?
N1 Cd1 O3 97.56(12) 1_545 . ?
O2 Cd1 O4 82.26(12) 4_566 . ?
O1 Cd1 O4 82.94(11) 3_565 . ?
O4 Cd1 O4 126.98(6) 2_545 . ?
N1 Cd1 O4 149.85(12) 1_545 . ?
O3 Cd1 O4 53.95(10) . . ?
C13 O3 Cd1 94.7(3) . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.099

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_T
_database_code_depnum_ccdc_archive 'CCDC 2073945'
loop_
_audit_author_name
_audit_author_address
j
;Jilin University
China
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H12 Cd3 N2 O12'
_chemical_formula_weight         905.63

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           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                   15.1651(3)
_cell_length_b                   10.8557(2)
_cell_length_c                   16.4832(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.8080(10)
_cell_angle_gamma                90
_cell_volume                     2623.47(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9336
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9336
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             3115
_reflns_number_gt                3071
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0044P)²+7.6632P] 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         3115
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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 0.48788(2) 0.43658(2) 0.09027(2) 0.01763(5) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.68943(2) 0.2500 0.01377(6) Uani 1 2 d S T P . .
O1 O 0.38303(12) 0.38203(19) 0.15146(12) 0.0378(4) Uani 1 1 d . . . . .
O2 O 0.37807(12) 0.56737(19) 0.20809(14) 0.0426(5) Uani 1 1 d . . . . .
O3 O 0.05046(13) 0.21945(16) 0.00313(10) 0.0331(4) Uani 1 1 d . . . . .
O4 O 0.03178(11) 0.13973(14) 0.12271(9) 0.0246(3) Uani 1 1 d . . . . .
O5 O -0.38305(12) 0.46852(19) 0.01955(12) 0.0394(4) Uani 1 1 d . . . . .
O6 O -0.36695(11) 0.36819(18) 0.13826(11) 0.0336(4) Uani 1 1 d . . . . .
N1 N -0.08635(11) 0.33896(16) 0.16227(11) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.34314(14) 0.4673(2) 0.17932(14) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.24291(14) 0.4519(2) 0.17355(13) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.19368(16) 0.5471(2) 0.19668(16) 0.0287(5) Uani 1 1 d . . . . .
H3 H 0.2240 0.6169 0.2224 0.034 Uiso 1 1 calc R U . . .
C4 C 0.10003(16) 0.5395(2) 0.18202(16) 0.0278(5) Uani 1 1 d . . . . .
H4 H 0.0676 0.6054 0.1960 0.033 Uiso 1 1 calc R U . . .
C5 C 0.05372(13) 0.43366(18) 0.14634(13) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.10348(13) 0.33555(18) 0.12518(12) 0.0176(4) Uani 1 1 d . . . . .
C7 C 0.19766(14) 0.3458(2) 0.13831(13) 0.0209(4) Uani 1 1 d . . . . .
H7 H 0.2305 0.2811 0.1234 0.025 Uiso 1 1 calc R U . . .
C8 C -0.04764(13) 0.43032(19) 0.12798(13) 0.0198(4) Uani 1 1 d . . . . .
C9 C -0.09949(16) 0.5200(2) 0.07746(16) 0.0305(5) Uani 1 1 d . . . . .
H9 H -0.0713 0.5831 0.0553 0.037 Uiso 1 1 calc R U . . .
C10 C -0.19368(16) 0.5146(2) 0.06037(16) 0.0312(5) Uani 1 1 d . . . . .
H10 H -0.2296 0.5726 0.0253 0.037 Uiso 1 1 calc R U . . .
C11 C -0.23364(14) 0.4218(2) 0.09612(14) 0.0234(4) Uani 1 1 d . . . . .
C12 C -0.17744(13) 0.3368(2) 0.14702(14) 0.0226(4) Uani 1 1 d . . . . .
H12 H -0.2042 0.2752 0.1718 0.027 Uiso 1 1 calc R U . . .
C13 C -0.33526(14) 0.4174(2) 0.08361(15) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.05759(13) 0.22243(18) 0.07977(13) 0.0187(4) 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 2.1716(16) . ?
Cd1 O3 2.2627(16) 7 ?
Cd1 O6 2.2658(16) 1_655 ?
Cd1 O5 2.3225(17) 5_565 ?
Cd1 O4 2.3261(15) 3 ?
Cd1 O5 2.545(2) 1_655 ?
Cd1 C13 2.720(2) 1_655 ?
Cd1 Cd1 3.3832(3) 5_665 ?
Cd1 Cd2 3.7752(2) . ?
Cd2 O2 2.2358(17) . ?
Cd2 O2 2.2358(16) 2_655 ?
Cd2 O4 2.3328(14) 3 ?
Cd2 O4 2.3328(14) 4 ?
Cd2 N1 2.3395(17) 4 ?
Cd2 N1 2.3395(17) 3 ?
Cd2 Cd1 3.7752(2) 2_655 ?
O1 C1 1.256(3) . ?
O2 C1 1.248(3) . ?
O3 C14 1.241(3) . ?
O3 Cd1 2.2627(16) 7 ?
O4 C14 1.266(2) . ?
O4 Cd1 2.3260(15) 3_445 ?
O4 Cd2 2.3329(14) 3_445 ?
O5 C13 1.248(3) . ?
O5 Cd1 2.3226(17) 5_565 ?
O5 Cd1 2.545(2) 1_455 ?
O6 C13 1.245(3) . ?
O6 Cd1 2.2658(16) 1_455 ?
N1 C12 1.340(2) . ?
N1 C8 1.348(3) . ?
N1 Cd2 2.3394(17) 3_445 ?
C1 C2 1.508(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(3) . ?
C5 C8 1.489(3) . ?
C6 C7 1.393(3) . ?
C6 C14 1.512(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 C13 1.502(3) . ?
C12 H12 0.9300 . ?
C13 Cd1 2.720(2) 1_455 ?

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 91.18(7) . 7 ?
O1 Cd1 O6 120.66(7) . 1_655 ?
O3 Cd1 O6 92.87(7) 7 1_655 ?
O1 Cd1 O5 92.66(7) . 5_565 ?
O3 Cd1 O5 78.24(7) 7 5_565 ?
O6 Cd1 O5 145.89(7) 1_655 5_565 ?
O1 Cd1 O4 110.63(7) . 3 ?
O3 Cd1 O4 151.03(5) 7 3 ?
O6 Cd1 O4 92.00(6) 1_655 3 ?
O5 Cd1 O4 81.80(7) 5_565 3 ?
O1 Cd1 O5 171.91(7) . 1_655 ?
O3 Cd1 O5 83.36(7) 7 1_655 ?
O6 Cd1 O5 53.99(6) 1_655 1_655 ?
O5 Cd1 O5 92.06(6) 5_565 1_655 ?
O4 Cd1 O5 76.57(6) 3 1_655 ?
O1 Cd1 C13 147.60(7) . 1_655 ?
O3 Cd1 C13 89.99(7) 7 1_655 ?
O6 Cd1 C13 26.99(7) 1_655 1_655 ?
O5 Cd1 C13 119.22(7) 5_565 1_655 ?
O4 Cd1 C13 81.65(6) 3 1_655 ?
O5 Cd1 C13 27.16(6) 1_655 1_655 ?
O1 Cd1 Cd1 140.95(5) . 5_665 ?
O3 Cd1 Cd1 76.88(4) 7 5_665 ?
O6 Cd1 Cd1 97.25(5) 1_655 5_665 ?
O5 Cd1 Cd1 48.74(5) 5_565 5_665 ?
O4 Cd1 Cd1 74.18(4) 3 5_665 ?
O5 Cd1 Cd1 43.32(4) 1_655 5_665 ?
C13 Cd1 Cd1 70.47(5) 1_655 5_665 ?
O1 Cd1 Cd2 77.60(5) . . ?
O3 Cd1 Cd2 167.70(5) 7 . ?
O6 Cd1 Cd2 97.18(5) 1_655 . ?
O5 Cd1 Cd2 97.05(5) 5_565 . ?
O4 Cd1 Cd2 35.93(4) 3 . ?
O5 Cd1 Cd2 108.32(5) 1_655 . ?
C13 Cd1 Cd2 102.18(5) 1_655 . ?
Cd1 Cd1 Cd2 108.705(6) 5_665 . ?
O2 Cd2 O2 107.31(11) . 2_655 ?
O2 Cd2 O4 85.97(7) . 3 ?
O2 Cd2 O4 78.24(7) 2_655 3 ?
O2 Cd2 O4 78.24(7) . 4 ?
O2 Cd2 O4 85.97(7) 2_655 4 ?
O4 Cd2 O4 153.26(8) 3 4 ?
O2 Cd2 N1 152.91(7) . 4 ?
O2 Cd2 N1 86.11(7) 2_655 4 ?
O4 Cd2 N1 120.31(6) 3 4 ?
O4 Cd2 N1 79.41(6) 4 4 ?
O2 Cd2 N1 86.11(7) . 3 ?
O2 Cd2 N1 152.91(7) 2_655 3 ?
O4 Cd2 N1 79.41(6) 3 3 ?
O4 Cd2 N1 120.31(6) 4 3 ?
N1 Cd2 N1 92.13(9) 4 3 ?
O2 Cd2 Cd1 70.95(5) . 2_655 ?
O2 Cd2 Cd1 57.63(6) 2_655 2_655 ?
O4 Cd2 Cd1 118.34(4) 3 2_655 ?
O4 Cd2 Cd1 35.81(4) 4 2_655 ?
N1 Cd2 Cd1 98.84(4) 4 2_655 ?
N1 Cd2 Cd1 148.80(4) 3 2_655 ?
O2 Cd2 Cd1 57.63(6) . . ?
O2 Cd2 Cd1 70.95(6) 2_655 . ?
O4 Cd2 Cd1 35.81(4) 3 . ?
O4 Cd2 Cd1 118.34(4) 4 . ?
N1 Cd2 Cd1 148.80(4) 4 . ?
N1 Cd2 Cd1 98.84(4) 3 . ?
Cd1 Cd2 Cd1 86.721(6) 2_655 . ?
C1 O1 Cd1 116.56(16) . . ?
C1 O2 Cd2 150.53(18) . . ?
C14 O3 Cd1 130.75(14) . 7 ?
C14 O4 Cd1 130.94(13) . 3_445 ?
C14 O4 Cd2 120.23(13) . 3_445 ?
Cd1 O4 Cd2 108.25(6) 3_445 3_445 ?
C13 O5 Cd1 172.15(17) . 5_565 ?
C13 O5 Cd1 84.27(15) . 1_455 ?
Cd1 O5 Cd1 87.94(6) 5_565 1_455 ?
C13 O6 Cd1 97.31(14) . 1_455 ?
C12 N1 C8 118.22(17) . . ?
C12 N1 Cd2 119.43(13) . 3_445 ?
C8 N1 Cd2 122.33(13) . 3_445 ?
O2 C1 O1 125.7(2) . . ?
O2 C1 C2 116.3(2) . . ?
O1 C1 C2 117.9(2) . . ?
C3 C2 C7 119.38(19) . . ?
C3 C2 C1 120.39(19) . . ?
C7 C2 C1 120.0(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.08(18) . . ?
C4 C5 C8 119.19(18) . . ?
C6 C5 C8 121.67(17) . . ?
C7 C6 C5 119.81(18) . . ?
C7 C6 C14 117.75(18) . . ?
C5 C6 C14 122.13(17) . . ?
C2 C7 C6 120.53(19) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C9 121.82(18) . . ?
N1 C8 C5 118.04(17) . . ?
C9 C8 C5 120.13(18) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 118.36(19) . . ?
C10 C11 C13 120.72(19) . . ?
C12 C11 C13 120.8(2) . . ?
N1 C12 C11 123.21(19) . . ?
N1 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
O6 C13 O5 123.7(2) . . ?
O6 C13 C11 119.13(19) . . ?
O5 C13 C11 117.1(2) . . ?
O6 C13 Cd1 55.71(11) . 1_455 ?
O5 C13 Cd1 68.57(13) . 1_455 ?
C11 C13 Cd1 168.33(16) . 1_455 ?
O3 C14 O4 126.31(19) . . ?
O3 C14 C6 115.75(18) . . ?
O4 C14 C6 117.92(17) . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.066

_shelxl_version_number           2014-3

