# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2133205'
loop_
_audit_author_name
_audit_author_address
'Zhong-Yi Li'
;Shangqiu Normal University
China
;
_audit_update_record             
;
2022-01-08 deposited with the CCDC.	2022-02-11 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            'C8 H28 Cd Cu O18'
_chemical_formula_weight         588.24

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.2811(8)
_cell_length_b                   8.3400(9)
_cell_length_c                   9.8580(11)
_cell_angle_alpha                68.729(5)
_cell_angle_beta                 68.636(5)
_cell_angle_gamma                70.010(5)
_cell_volume                     504.11(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8921
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             297
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.193
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(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            13047
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2310
_reflns_number_gt                1926
_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)+(0.0351P)²+2.3186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2310
_refine_ls_number_parameters     170
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.040
_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 0.000000 0.500000 0.03368(16) Uani 1 2 d S . P . .
C1 C 0.2931(7) 0.1634(6) 0.7679(5) 0.0323(10) Uani 1 1 d . . . . .
O1 O 0.2668(5) 0.1726(5) 0.6474(3) 0.0390(8) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.000000 1.000000 0.0292(2) Uani 1 2 d S . P . .
O2 O 0.4576(5) 0.0808(4) 0.8008(3) 0.0325(7) Uani 1 1 d . . . . .
O4 O 0.2098(5) 0.0663(4) 1.0986(3) 0.0327(7) Uani 1 1 d . . . . .
O3 O -0.1116(5) 0.1931(5) 1.1079(4) 0.0426(8) Uani 1 1 d . . . . .
C3 C 0.0699(7) 0.1666(6) 1.0371(5) 0.0290(9) Uani 1 1 d . . . . .
O5 O 0.7063(5) 0.1965(5) 0.4011(4) 0.0350(7) Uani 1 1 d D . . . .
H5B H 0.785(7) 0.174(7) 0.454(5) 0.042 Uiso 1 1 d D U . . .
H5A H 0.782(7) 0.187(7) 0.315(3) 0.042 Uiso 1 1 d D U . . .
O6 O 0.2951(6) 0.1948(5) 0.3462(4) 0.0397(8) Uani 1 1 d D . . . .
H6B H 0.319(9) 0.296(4) 0.319(6) 0.048 Uiso 1 1 d D U . . .
H6A H 0.327(9) 0.176(8) 0.262(4) 0.048 Uiso 1 1 d D U . . .
O7 O 0.5326(6) 0.2860(5) 1.0070(4) 0.0431(8) Uani 1 1 d D . . . .
H7B H 0.551(9) 0.360(6) 0.921(4) 0.052 Uiso 1 1 d D U . . .
H7A H 0.644(5) 0.268(8) 1.024(7) 0.052 Uiso 1 1 d D U . . .
O9 O 0.8738(5) 0.1885(5) 0.6108(4) 0.0387(8) Uani 1 1 d D . . . .
H9B H 0.846(9) 0.103(5) 0.687(4) 0.046 Uiso 1 1 d D U . . .
H9A H 0.997(4) 0.189(8) 0.578(6) 0.046 Uiso 1 1 d D U . . .
O8 O 0.4022(7) 0.5051(5) 0.3053(5) 0.0579(11) Uani 1 1 d D . . . .
H8B H 0.478(9) 0.436(8) 0.362(7) 0.070 Uiso 1 1 d D U . . .
H8A H 0.327(9) 0.573(8) 0.362(7) 0.070 Uiso 1 1 d D U . . .
C4 C 0.0325(12) 0.4304(7) 0.8176(6) 0.077(2) Uani 1 1 d . U . . .
H4A H -0.041160 0.493378 0.893353 0.115 Uiso 1 1 calc R U . A 1
H4B H 0.107894 0.504203 0.730418 0.115 Uiso 1 1 calc R U . A 1
H4C H -0.061222 0.399817 0.789025 0.115 Uiso 1 1 calc R U . A 1
C2A C 0.154(4) 0.291(3) 0.8701(15) 0.075(2) Uani 0.51(3) 1 d . U P B 1
H2A H 0.251208 0.336239 0.884099 0.090 Uiso 0.51(3) 1 calc R U P B 1
C2B C 0.095(4) 0.235(3) 0.8745(16) 0.075(2) Uani 0.49(3) 1 d . U P B 2
H2B H -0.005759 0.193879 0.859271 0.090 Uiso 0.49(3) 1 calc R U P B 2


_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 2.262(3) 2_656 ?
Cd1 O1 2.262(3) . ?
Cd1 O5 2.313(3) . ?
Cd1 O5 2.313(3) 2_656 ?
Cd1 O6 2.317(3) 2_656 ?
Cd1 O6 2.317(3) . ?
C1 O1 1.242(5) . ?
C1 O2 1.254(5) . ?
C1 C2B 1.519(16) . ?
C1 C2A 1.572(16) . ?
Cu1 O2 1.935(3) . ?
Cu1 O2 1.935(3) 2_657 ?
Cu1 O4 1.952(3) 2_657 ?
Cu1 O4 1.952(3) . ?
O4 C3 1.267(5) . ?
O3 C3 1.234(6) . ?
C3 C2B 1.457(15) . ?
C3 C2A 1.619(18) . ?
O5 H5B 0.84(2) . ?
O5 H5A 0.84(2) . ?
O6 H6B 0.84(2) . ?
O6 H6A 0.84(2) . ?
O7 H7B 0.85(2) . ?
O7 H7A 0.84(2) . ?
O9 H9B 0.85(2) . ?
O9 H9A 0.84(2) . ?
O8 H8B 0.85(2) . ?
O8 H8A 0.85(2) . ?
C4 C2A 1.262(15) . ?
C4 C2B 1.48(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2A H2A 0.9800 . ?
C2B H2B 0.9800 . ?

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 O1 180.0 2_656 . ?
O1 Cd1 O5 89.25(13) 2_656 . ?
O1 Cd1 O5 90.75(13) . . ?
O1 Cd1 O5 90.75(13) 2_656 2_656 ?
O1 Cd1 O5 89.25(13) . 2_656 ?
O5 Cd1 O5 180.0 . 2_656 ?
O1 Cd1 O6 76.72(12) 2_656 2_656 ?
O1 Cd1 O6 103.28(12) . 2_656 ?
O5 Cd1 O6 91.31(13) . 2_656 ?
O5 Cd1 O6 88.69(13) 2_656 2_656 ?
O1 Cd1 O6 103.28(12) 2_656 . ?
O1 Cd1 O6 76.72(12) . . ?
O5 Cd1 O6 88.70(13) . . ?
O5 Cd1 O6 91.31(13) 2_656 . ?
O6 Cd1 O6 180.0 2_656 . ?
O1 C1 O2 122.1(4) . . ?
O1 C1 C2B 111.1(11) . . ?
O2 C1 C2B 126.0(10) . . ?
O1 C1 C2A 123.5(9) . . ?
O2 C1 C2A 112.5(10) . . ?
C1 O1 Cd1 119.3(3) . . ?
O2 Cu1 O2 180.00(18) . 2_657 ?
O2 Cu1 O4 87.20(13) . 2_657 ?
O2 Cu1 O4 92.80(13) 2_657 2_657 ?
O2 Cu1 O4 92.80(13) . . ?
O2 Cu1 O4 87.20(13) 2_657 . ?
O4 Cu1 O4 180.0 2_657 . ?
C1 O2 Cu1 126.6(3) . . ?
C3 O4 Cu1 127.6(3) . . ?
O3 C3 O4 122.9(4) . . ?
O3 C3 C2B 110.9(11) . . ?
O4 C3 C2B 125.1(9) . . ?
O3 C3 C2A 122.4(8) . . ?
O4 C3 C2A 113.1(9) . . ?
Cd1 O5 H5B 112(4) . . ?
Cd1 O5 H5A 110(4) . . ?
H5B O5 H5A 106(5) . . ?
Cd1 O6 H6B 108(4) . . ?
Cd1 O6 H6A 114(4) . . ?
H6B O6 H6A 101(6) . . ?
H7B O7 H7A 100(6) . . ?
H9B O9 H9A 115(6) . . ?
H8B O8 H8A 99(7) . . ?
C2A C4 H4A 109.5 . . ?
C2A C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2A C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C2A C1 119.6(13) . . ?
C4 C2A C3 118.5(14) . . ?
C1 C2A C3 106.8(12) . . ?
C4 C2A H2A 103.1 . . ?
C1 C2A H2A 103.1 . . ?
C3 C2A H2A 103.1 . . ?
C3 C2B C4 115.3(14) . . ?
C3 C2B C1 118.8(13) . . ?
C4 C2B C1 109.7(14) . . ?
C3 C2B H2B 103.6 . . ?
C4 C2B H2B 103.6 . . ?
C1 C2B H2B 103.6 . . ?

_refine_diff_density_max         1.415
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.119



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2133206'
loop_
_audit_author_name
_audit_author_address
'Zhong-Yi Li'
;Shangqiu Normal University
China
;
_audit_update_record             
;
2022-01-08 deposited with the CCDC.	2022-02-11 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            'C20 H20 Cd Cu2 N2 O14'
_chemical_formula_weight         751.86

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'
Cu Cu 0.3201 1.2651 '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                   19.0730(13)
_cell_length_b                   9.8051(6)
_cell_length_c                   12.6998(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.610(2)
_cell_angle_gamma                90
_cell_volume                     2367.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.750
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(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            21334
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2720
_reflns_number_gt                2414
_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)+(0.0420P)²+7.9599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2720
_refine_ls_number_parameters     185
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.45384(15) 0.8328(3) 0.3961(2) 0.0175(5) Uani 1 1 d . . . . .
Cd1 Cd 0.500000 1.01998(3) 0.250000 0.01963(12) Uani 1 2 d S T P . .
N1 N 0.63792(12) 0.3517(2) 0.12506(18) 0.0202(5) Uani 1 1 d . . . . .
O1 O 0.41448(11) 0.9011(2) 0.33274(16) 0.0241(4) Uani 1 1 d . . . . .
Cu1 Cu 0.58225(2) 0.74574(3) 0.50848(3) 0.01729(12) Uani 1 1 d . . . . .
O3 O 0.40856(11) 0.8729(2) 0.63984(16) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.44897(15) 0.8110(3) 0.5843(2) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.52034(11) 0.8400(2) 0.39562(16) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.42325(15) 0.7441(3) 0.4807(2) 0.0190(6) Uani 1 1 d . . . . .
H2 H 0.445718 0.654359 0.478742 0.023 Uiso 1 1 calc R U . . .
O4 O 0.51570(10) 0.8108(2) 0.61014(15) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.34395(17) 0.7218(4) 0.4657(3) 0.0289(7) Uani 1 1 d . . . . .
H4A H 0.320172 0.806163 0.477089 0.043 Uiso 1 1 calc R U . . .
H4B H 0.330353 0.654963 0.515437 0.043 Uiso 1 1 calc R U . . .
H4C H 0.331413 0.690178 0.395166 0.043 Uiso 1 1 calc R U . . .
O7 O 0.65402(12) 0.9318(2) 0.52269(19) 0.0298(5) Uani 1 1 d D . . . .
H7B H 0.647(2) 0.980(4) 0.466(2) 0.036 Uiso 1 1 d D U . . .
H7A H 0.638(2) 0.978(4) 0.573(2) 0.036 Uiso 1 1 d D U . . .
C7 C 0.60664(15) 0.4206(3) 0.1997(2) 0.0202(6) Uani 1 1 d . . . . .
H7 H 0.557844 0.419124 0.198973 0.024 Uiso 1 1 calc R U . . .
O6 O 0.54870(12) 0.5280(2) 0.38320(19) 0.0314(5) Uani 1 1 d . . . . .
C6 C 0.64528(16) 0.4941(3) 0.2782(2) 0.0199(6) Uani 1 1 d . . . . .
O5 O 0.63995(11) 0.6694(2) 0.40393(16) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.60688(15) 0.5683(3) 0.3605(2) 0.0200(5) Uani 1 1 d . . . . .
C10 C 0.70843(15) 0.3498(3) 0.1293(2) 0.0264(6) Uani 1 1 d . . . . .
H10 H 0.730170 0.300832 0.078295 0.032 Uiso 1 1 calc R U . . .
C9 C 0.75006(17) 0.4178(4) 0.2068(3) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.798852 0.413046 0.208824 0.040 Uiso 1 1 calc R U . . .
C8 C 0.71769(16) 0.4928(3) 0.2807(3) 0.0280(7) Uani 1 1 d . . . . .
H8 H 0.744469 0.542123 0.331952 0.034 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
C1 O1 1.250(3) . ?
C1 O2 1.271(3) . ?
C1 C2 1.534(4) . ?
Cd1 O1 2.324(2) . ?
Cd1 O1 2.324(2) 2_655 ?
Cd1 O3 2.389(2) 5_676 ?
Cd1 O3 2.389(2) 6_575 ?
Cd1 O4 2.466(2) 5_676 ?
Cd1 O4 2.466(2) 6_575 ?
Cd1 O2 2.563(2) . ?
Cd1 O2 2.563(2) 2_655 ?
N1 C10 1.342(4) . ?
N1 C7 1.342(4) . ?
N1 Cu1 1.995(2) 6_565 ?
Cu1 O5 1.941(2) . ?
Cu1 O4 1.987(2) . ?
Cu1 O2 2.008(2) . ?
Cu1 O7 2.279(2) . ?
O3 C3 1.244(3) . ?
C3 O4 1.289(3) . ?
C3 C2 1.515(4) . ?
C2 C4 1.525(4) . ?
C2 H2 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O7 H7B 0.869(19) . ?
O7 H7A 0.857(19) . ?
C7 C6 1.393(4) . ?
C7 H7 0.9300 . ?
O6 C5 1.234(4) . ?
C6 C8 1.379(4) . ?
C6 C5 1.510(4) . ?
O5 C5 1.276(4) . ?
C10 C9 1.385(4) . ?
C10 H10 0.9300 . ?
C9 C8 1.377(4) . ?
C9 H9 0.9300 . ?
C8 H8 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
O1 C1 O2 121.0(3) . . ?
O1 C1 C2 120.8(2) . . ?
O2 C1 C2 118.1(2) . . ?
O1 Cd1 O1 119.77(11) . 2_655 ?
O1 Cd1 O3 117.49(7) . 5_676 ?
O1 Cd1 O3 88.82(7) 2_655 5_676 ?
O1 Cd1 O3 88.82(7) . 6_575 ?
O1 Cd1 O3 117.49(7) 2_655 6_575 ?
O3 Cd1 O3 127.85(11) 5_676 6_575 ?
O1 Cd1 O4 83.20(7) . 5_676 ?
O1 Cd1 O4 142.51(7) 2_655 5_676 ?
O3 Cd1 O4 53.69(7) 5_676 5_676 ?
O3 Cd1 O4 90.05(7) 6_575 5_676 ?
O1 Cd1 O4 142.51(7) . 6_575 ?
O1 Cd1 O4 83.20(7) 2_655 6_575 ?
O3 Cd1 O4 90.05(7) 5_676 6_575 ?
O3 Cd1 O4 53.69(7) 6_575 6_575 ?
O4 Cd1 O4 95.45(10) 5_676 6_575 ?
O1 Cd1 O2 53.08(7) . . ?
O1 Cd1 O2 84.82(7) 2_655 . ?
O3 Cd1 O2 79.58(7) 5_676 . ?
O3 Cd1 O2 141.82(7) 6_575 . ?
O4 Cd1 O2 87.91(7) 5_676 . ?
O4 Cd1 O2 164.30(7) 6_575 . ?
O1 Cd1 O2 84.82(7) . 2_655 ?
O1 Cd1 O2 53.08(7) 2_655 2_655 ?
O3 Cd1 O2 141.82(7) 5_676 2_655 ?
O3 Cd1 O2 79.58(7) 6_575 2_655 ?
O4 Cd1 O2 164.30(7) 5_676 2_655 ?
O4 Cd1 O2 87.91(7) 6_575 2_655 ?
O2 Cd1 O2 92.98(10) . 2_655 ?
C10 N1 C7 118.7(2) . . ?
C10 N1 Cu1 119.67(19) . 6_565 ?
C7 N1 Cu1 121.65(19) . 6_565 ?
C1 O1 Cd1 98.78(17) . . ?
O5 Cu1 O4 174.25(9) . . ?
O5 Cu1 N1 91.48(10) . 6_566 ?
O4 Cu1 N1 90.08(9) . 6_566 ?
O5 Cu1 O2 91.28(9) . . ?
O4 Cu1 O2 86.92(8) . . ?
N1 Cu1 O2 176.15(9) 6_566 . ?
O5 Cu1 O7 89.58(9) . . ?
O4 Cu1 O7 95.88(9) . . ?
N1 Cu1 O7 92.53(9) 6_566 . ?
O2 Cu1 O7 90.17(9) . . ?
C3 O3 Cd1 95.18(17) . 5_676 ?
O3 C3 O4 120.0(2) . . ?
O3 C3 C2 122.1(3) . . ?
O4 C3 C2 117.7(2) . . ?
C1 O2 Cu1 120.06(18) . . ?
C1 O2 Cd1 87.04(16) . . ?
Cu1 O2 Cd1 151.44(10) . . ?
C3 C2 C4 114.8(2) . . ?
C3 C2 C1 104.4(2) . . ?
C4 C2 C1 115.0(2) . . ?
C3 C2 H2 107.4 . . ?
C4 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
C3 O4 Cu1 120.29(17) . . ?
C3 O4 Cd1 90.46(16) . 5_676 ?
Cu1 O4 Cd1 143.59(10) . 5_676 ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cu1 O7 H7B 109(3) . . ?
Cu1 O7 H7A 103(3) . . ?
H7B O7 H7A 107(4) . . ?
N1 C7 C6 121.8(3) . . ?
N1 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C8 C6 C7 118.9(3) . . ?
C8 C6 C5 122.0(3) . . ?
C7 C6 C5 119.1(3) . . ?
C5 O5 Cu1 107.91(18) . . ?
O6 C5 O5 124.8(3) . . ?
O6 C5 C6 120.2(3) . . ?
O5 C5 C6 115.0(2) . . ?
N1 C10 C9 122.5(3) . . ?
N1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C8 C6 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C6 C8 H8 120.2 . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.103



