# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_d8007
_database_code_depnum_ccdc_archive 'CCDC 1897803'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 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         'Cd (C15 H20 N4) (C4 H4 O4)'
_chemical_formula_sum            'C19 H24 Cd N4 O4'
_chemical_formula_weight         484.82

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                   9.5047(3)
_cell_length_b                   15.6536(4)
_cell_length_c                   13.6199(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.103(3)
_cell_angle_gamma                90
_cell_volume                     2000.89(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2046
_cell_measurement_theta_min      3.9870
_cell_measurement_theta_max      28.4010

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.124
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            4619
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_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             2314
_reflns_number_gt                2114
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0402P)²+2.3914P] 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         2314
_refine_ls_number_parameters     136
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_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 0.500000 0.60128(2) 0.750000 0.02671(11) Uani 1 2 d S T P A .
O1 O 0.2584(2) 0.59572(16) 0.75247(18) 0.0442(6) Uani 1 1 d . . . . .
O2 O 0.2008(3) 0.66363(19) 0.6088(2) 0.0594(7) Uani 1 1 d . . . . .
N1 N 0.5034(4) 0.72305(17) 0.85828(18) 0.0437(7) Uani 1 1 d D . . . .
H1 H 0.591737 0.731376 0.887400 0.052 Uiso 0.350(3) 1 calc R U P A -1
H1' H 0.583166 0.710900 0.898006 0.052 Uiso 0.150(3) 1 calc R U P A -2
N2 N 0.4698(3) 0.51427(16) 1.13468(17) 0.0302(5) Uani 1 1 d . . . B 2
C1 C 0.5165(12) 0.8856(5) 0.8508(6) 0.073(3) Uani 0.350(3) 1 d D . P A -1
H1A H 0.486069 0.934375 0.810197 0.110 Uiso 0.350(3) 1 calc R U P A -1
H1B H 0.481220 0.890069 0.912832 0.110 Uiso 0.350(3) 1 calc R U P A -1
H1C H 0.618684 0.883371 0.863071 0.110 Uiso 0.350(3) 1 calc R U P A -1
C2 C 0.4560(6) 0.8011(3) 0.7948(3) 0.0454(12) Uani 0.700(7) 1 d D . P A -1
H2A H 0.352740 0.803460 0.781530 0.054 Uiso 0.700(7) 1 calc R U P A -1
H2B H 0.490498 0.796748 0.731662 0.054 Uiso 0.700(7) 1 calc R U P A -1
C1' C 0.5165(12) 0.8856(5) 0.8508(6) 0.073(3) Uani 0.150(3) 1 d D . P A -2
H1'1 H 0.551600 0.932486 0.816220 0.110 Uiso 0.150(3) 1 calc R U P A -2
H1'2 H 0.414641 0.889394 0.844562 0.110 Uiso 0.150(3) 1 calc R U P A -2
H1'3 H 0.557674 0.887730 0.919774 0.110 Uiso 0.150(3) 1 calc R U P A -2
C2' C 0.5595(15) 0.7964(5) 0.8030(8) 0.0454(12) Uani 0.300(7) 1 d D . P A -2
H2'1 H 0.518792 0.793938 0.733136 0.054 Uiso 0.300(7) 1 calc R U P A -2
H2'2 H 0.662282 0.792269 0.808588 0.054 Uiso 0.300(7) 1 calc R U P A -2
C3 C 0.4099(4) 0.7276(2) 0.9349(2) 0.0471(9) Uani 1 1 d . . . . .
H3A H 0.311303 0.729016 0.902773 0.057 Uiso 1 1 calc R U . . .
H3B H 0.429266 0.780038 0.972497 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4312(3) 0.6531(2) 1.0048(2) 0.0342(7) Uani 1 1 d . . . . .
C5 C 0.3318(4) 0.5891(2) 1.0005(2) 0.0412(8) Uani 1 1 d . . . . .
H5 H 0.249466 0.591544 0.953561 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3537(3) 0.5212(2) 1.0655(2) 0.0379(7) Uani 1 1 d . . . . .
H6 H 0.284875 0.478574 1.061190 0.045 Uiso 1 1 calc R U . B 2
C7 C 0.5663(4) 0.5765(2) 1.1392(2) 0.0407(8) Uani 1 1 d . . . . .
H7 H 0.647683 0.572641 1.186971 0.049 Uiso 1 1 calc R U . B 2
C8 C 0.5514(4) 0.6464(2) 1.0765(2) 0.0400(7) Uani 1 1 d . . . . .
H8 H 0.621310 0.688456 1.082363 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0155(4) 0.6312(3) 0.6989(3) 0.0535(10) Uani 1 1 d . . . . .
H9A H -0.029211 0.681169 0.665243 0.064 Uiso 1 1 calc R U . . .
H9B H -0.029705 0.581381 0.665120 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1712(3) 0.6309(2) 0.6859(2) 0.0374(7) 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 2.303(2) 6_657 ?
Cd1 O1 2.303(2) . ?
Cd1 N2 2.383(2) 2_564 ?
Cd1 N2 2.383(2) 5_667 ?
Cd1 N1 2.407(3) 6_657 ?
Cd1 N1 2.407(3) . ?
O1 C10 1.255(4) . ?
O2 C10 1.239(4) . ?
N1 C3 1.475(4) . ?
N1 C2' 1.515(8) . ?
N1 C2 1.523(5) . ?
N2 C7 1.332(4) . ?
N2 C6 1.338(4) . ?
C1 C2 1.588(9) . ?
C1' C2' 1.620(10) . ?
C3 C4 1.498(4) . ?
C4 C5 1.371(5) . ?
C4 C8 1.385(5) . ?
C5 C6 1.378(5) . ?
C7 C8 1.382(5) . ?
C9 C9 1.468(7) 6_557 ?
C9 C10 1.518(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 O1 175.67(13) 6_657 . ?
O1 Cd1 N2 88.74(8) 6_657 2_564 ?
O1 Cd1 N2 87.98(9) . 2_564 ?
O1 Cd1 N2 87.98(9) 6_657 5_667 ?
O1 Cd1 N2 88.74(8) . 5_667 ?
O1 Cd1 N1 86.42(10) 6_657 6_657 ?
O1 Cd1 N1 97.02(10) . 6_657 ?
O1 Cd1 N1 97.02(10) 6_657 . ?
O1 Cd1 N1 86.42(10) . . ?
N2 Cd1 N1 173.44(9) 2_564 . ?
N2 Cd1 N1 102.04(9) 5_667 . ?
N1 Cd1 N1 75.28(12) 6_657 . ?
C10 O1 Cd1 121.3(2) . . ?
C3 N1 C2' 127.9(4) . . ?
C3 N1 C2 101.9(3) . . ?
C3 N1 Cd1 121.3(2) . . ?
C2' N1 Cd1 105.5(4) . . ?
C2 N1 Cd1 108.3(2) . . ?
C7 N2 C6 117.3(3) . . ?
C7 N2 Cd1 120.9(2) . 5_667 ?
C6 N2 Cd1 121.7(2) . 5_667 ?
N1 C2 C1 110.1(4) . . ?
N1 C2' C1' 108.8(5) . . ?
N1 C3 C4 112.1(3) . . ?
C5 C4 C8 117.4(3) . . ?
C5 C4 C3 121.2(3) . . ?
C8 C4 C3 121.3(3) . . ?
C4 C5 C6 120.2(3) . . ?
N2 C6 C5 122.6(3) . . ?
N2 C7 C8 123.2(3) . . ?
C7 C8 C4 119.2(3) . . ?
C9 C9 C10 117.1(4) 6_557 . ?
O2 C10 O1 125.5(3) . . ?
O2 C10 C9 117.0(3) . . ?
O1 C10 C9 117.5(3) . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_D10101
_database_code_depnum_ccdc_archive 'CCDC 1897805'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 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         'Cd (C15 H20 N4) (C4 H2 O4)'
_chemical_formula_sum            'C19 H22 Cd N4 O4'
_chemical_formula_weight         482.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.6196(4)
_cell_length_b                   15.3906(7)
_cell_length_c                   13.5675(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.380(4)
_cell_angle_gamma                90
_cell_volume                     1987.24(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1892
_cell_measurement_theta_min      3.9890
_cell_measurement_theta_max      29.8620

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.131
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            4804
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.696
_diffrn_reflns_theta_max         30.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2526
_reflns_number_gt                2288
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0384P)²+1.4737P] 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         2526
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.60243(2) 0.750000 0.02816(9) Uani 1 2 d S T P . .
O1 O 0.26281(19) 0.60104(14) 0.75781(16) 0.0450(5) Uani 1 1 d . . . . .
O2 O 0.1942(2) 0.65705(17) 0.60761(17) 0.0602(7) Uani 1 1 d . . . . .
N1 N 0.4698(2) 0.48497(14) 0.63494(15) 0.0321(4) Uani 1 1 d . . . . .
N2 N 0.5146(3) 0.27491(16) 0.35978(17) 0.0510(7) Uani 1 1 d . . . . .
H2 H 0.602161 0.266543 0.387352 0.061 Uiso 0.289(6) 1 calc R U P A -1
H2' H 0.594643 0.285944 0.397993 0.061 Uiso 0.211(6) 1 calc R U P A -2
C1 C 0.5252(12) 0.1089(4) 0.3512(6) 0.074(3) Uani 0.289(6) 1 d . . P A -1
H1A H 0.492653 0.058035 0.313839 0.111 Uiso 0.289(6) 1 calc R U P A -1
H1B H 0.625761 0.112111 0.357096 0.111 Uiso 0.289(6) 1 calc R U P A -1
H1C H 0.497966 0.105700 0.416434 0.111 Uiso 0.289(6) 1 calc R U P A -1
C2 C 0.4582(11) 0.1925(4) 0.2957(5) 0.067(3) Uani 0.577(11) 1 d . . P A -1
H2A H 0.356566 0.189792 0.289189 0.081 Uiso 0.577(11) 1 calc R U P A -1
H2B H 0.484870 0.196229 0.229615 0.081 Uiso 0.577(11) 1 calc R U P A -1
C1' C 0.5252(12) 0.1089(4) 0.3512(6) 0.074(3) Uani 0.211(6) 1 d . . P A -2
H1'1 H 0.552962 0.061762 0.312008 0.111 Uiso 0.211(6) 1 calc R U P A -2
H1'2 H 0.577303 0.106128 0.417123 0.111 Uiso 0.211(6) 1 calc R U P A -2
H1'3 H 0.426581 0.104537 0.354964 0.111 Uiso 0.211(6) 1 calc R U P A -2
C2' C 0.5581(8) 0.2036(4) 0.2981(4) 0.031(2) Uani 0.423(11) 1 d . . P A -2
H2'1 H 0.657581 0.208396 0.293641 0.037 Uiso 0.423(11) 1 calc R U P A -2
H2'2 H 0.506319 0.206801 0.231260 0.037 Uiso 0.423(11) 1 calc R U P A -2
C3 C 0.4193(4) 0.2680(2) 0.4358(2) 0.0545(8) Uani 1 1 d . . . . .
H3A H 0.438554 0.214462 0.472907 0.065 Uiso 1 1 calc R U . . .
H3B H 0.322733 0.266019 0.402976 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4372(3) 0.34314(18) 0.50597(19) 0.0377(6) Uani 1 1 d . . . . .
C5 C 0.5535(3) 0.3511(2) 0.5772(2) 0.0462(7) Uani 1 1 d . . . . .
H5 H 0.622965 0.308574 0.583748 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5662(3) 0.4226(2) 0.6390(2) 0.0455(7) Uani 1 1 d . . . . .
H6 H 0.646403 0.427515 0.686050 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3571(3) 0.4764(2) 0.5670(2) 0.0403(6) Uani 1 1 d . . . . .
H7 H 0.288225 0.519153 0.562761 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3372(3) 0.4072(2) 0.5023(2) 0.0458(7) Uani 1 1 d . . . . .
H8 H 0.255857 0.403782 0.456086 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1720(3) 0.62895(19) 0.6898(2) 0.0383(6) Uani 1 1 d . . . . .
C10 C 0.0217(3) 0.6272(2) 0.7081(2) 0.0463(7) Uani 1 1 d . . . . .
H10 H -0.046625 0.625952 0.652056 0.056 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 O1 2.2996(19) 6_657 ?
Cd1 O1 2.2996(19) . ?
Cd1 N1 2.378(2) 6_657 ?
Cd1 N1 2.378(2) . ?
Cd1 N2 2.396(2) 2_565 ?
Cd1 N2 2.396(2) 5_666 ?
O1 C9 1.251(3) . ?
O2 C9 1.243(3) . ?
N1 C7 1.323(3) . ?
N1 C6 1.330(3) . ?
N2 C2' 1.477(7) . ?
N2 C3 1.480(4) . ?
N2 C2 1.587(7) . ?
C1 C2 1.580(10) . ?
C1' C2' 1.677(10) . ?
C3 C4 1.492(4) . ?
C4 C5 1.373(4) . ?
C4 C8 1.374(4) . ?
C5 C6 1.378(4) . ?
C7 C8 1.375(4) . ?
C9 C10 1.502(4) . ?
C10 C10 1.267(6) 6_557 ?

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 178.93(11) 6_657 . ?
O1 Cd1 N1 89.78(7) 6_657 6_657 ?
O1 Cd1 N1 89.41(7) . 6_657 ?
O1 Cd1 N1 89.41(7) 6_657 . ?
O1 Cd1 N1 89.78(7) . . ?
N1 Cd1 N1 81.06(10) 6_657 . ?
O1 Cd1 N2 93.86(9) 6_657 2_565 ?
O1 Cd1 N2 86.98(9) . 2_565 ?
N1 Cd1 N2 101.56(8) 6_657 2_565 ?
N1 Cd1 N2 175.80(9) . 2_565 ?
O1 Cd1 N2 86.98(9) 6_657 5_666 ?
O1 Cd1 N2 93.86(9) . 5_666 ?
N1 Cd1 N2 175.80(9) 6_657 5_666 ?
N1 Cd1 N2 101.56(8) . 5_666 ?
N2 Cd1 N2 76.02(11) 2_565 5_666 ?
C9 O1 Cd1 123.65(18) . . ?
C7 N1 C6 116.9(2) . . ?
C7 N1 Cd1 122.84(18) . . ?
C6 N1 Cd1 120.24(18) . . ?
C2' N2 C3 126.7(4) . . ?
C3 N2 C2 97.3(3) . . ?
C3 N2 Cd1 120.21(19) . 5_666 ?
C2 N2 Cd1 107.7(3) . 5_666 ?
C1 C2 N2 107.9(6) . . ?
N2 C2' C1' 108.4(5) . . ?
N2 C3 C4 111.3(2) . . ?
C5 C4 C8 117.1(3) . . ?
C5 C4 C3 121.7(3) . . ?
C8 C4 C3 121.2(3) . . ?
C4 C5 C6 119.3(3) . . ?
N1 C6 C5 123.5(3) . . ?
N1 C7 C8 123.1(3) . . ?
C4 C8 C7 120.1(3) . . ?
O2 C9 O1 126.0(3) . . ?
O2 C9 C10 116.7(3) . . ?
O1 C9 C10 117.2(2) . . ?
C10 C10 C9 126.8(4) 6_557 . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1897804'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 downloaded from the CCDC.
;

_vrf_PLAT306_a_sq                
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: Hydrogen atoms were not placed on O2w, O3w, O4w, O5w
;

_vrf_CELLZ01_a_sq                
;
PROBLEM:   From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C34 H78 Cd2 N8 O22
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        136.00    136.00    0.00
           H        312.00    192.00  120.00
           Cd         8.00      8.00    0.00
           N         32.00     32.00    0.00
           O         88.00     56.00   32.00
RESPONSE:  Two OH and two H2O were squeezed.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cd2 (C15H20N4)2 (C4H4O4)], 2(OH), 16(H2O)'
_chemical_formula_sum            'C34 H78 Cd2 N8 O22'
_chemical_formula_weight         1175.84

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'

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                   27.292(3)
_cell_length_b                   13.4509(12)
_cell_length_c                   17.818(2)
_cell_angle_alpha                90
_cell_angle_beta                 128.036(8)
_cell_angle_gamma                90
_cell_volume                     5152.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2429
_cell_measurement_theta_min      3.5650
_cell_measurement_theta_max      26.8340

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            9562
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.359
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5877
_reflns_number_gt                3566
_reflns_threshold_expression     'I > 2σ(I)'
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0961P)²+4.5789P] 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         5877
_refine_ls_number_parameters     262
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.63870(2) 0.62678(4) 0.33804(3) 0.0495(2) Uani 1 1 d . . . . .
O1W O 0.6649(3) 0.8662(5) 0.5633(5) 0.110(2) Uani 1 1 d . . . . .
H11 H 0.6508 0.8347 0.5130 0.164 Uiso 1 1 d R U . . .
H12 H 0.6610 0.9276 0.5525 0.164 Uiso 1 1 d R U . . .
O2W O 0.6448(8) 1.0668(11) 0.5626(11) 0.254(7) Uani 1 1 d . U . . .
O3W O 0.6259(6) 0.7235(9) 0.7553(10) 0.209(5) Uani 1 1 d . U . . .
O4W O 0.5363(7) 0.8669(8) 0.7183(13) 0.242(7) Uani 1 1 d . U . . .
O5W O 0.4843(5) 0.7743(10) 0.4425(8) 0.193(5) Uani 1 1 d . U . . .
N1 N 0.5846(2) 0.5213(4) 0.3713(4) 0.0576(15) Uani 1 1 d . . . . .
N2 N 0.3855(2) 0.5095(5) 0.2786(4) 0.0612(16) Uani 1 1 d . . . . .
H2 H 0.3847 0.4499 0.2576 0.073 Uiso 1 1 calc R U . . .
N3 N 0.3023(3) 0.6822(5) 0.2108(5) 0.0638(16) Uani 1 1 d . . . . .
H3 H 0.2630 0.6682 0.1646 0.077 Uiso 1 1 calc R U . . .
N4 N 0.2282(2) 0.9023(4) -0.0064(4) 0.0526(14) Uani 1 1 d . . . . .
O1 O 0.6171(2) 0.7676(4) 0.3951(4) 0.0643(13) Uani 1 1 d . . . . .
O2 O 0.5580(2) 0.7437(4) 0.2420(4) 0.0627(13) Uani 1 1 d . . . . .
C1 C 0.6001(4) 0.4261(6) 0.3912(7) 0.081(3) Uani 1 1 d . . . . .
H1 H 0.6351 0.4046 0.3983 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5683(5) 0.3588(6) 0.4019(8) 0.094(3) Uani 1 1 d . . . . .
H2A H 0.5810 0.2927 0.4151 0.113 Uiso 1 1 calc R U . . .
C3 C 0.5174(4) 0.3885(6) 0.3931(7) 0.085(3) Uani 1 1 d . . . . .
H3A H 0.4942 0.3427 0.3986 0.102 Uiso 1 1 calc R U . . .
C4 C 0.5004(3) 0.4873(6) 0.3759(5) 0.0592(18) Uani 1 1 d . . . . .
C5 C 0.5357(3) 0.5492(5) 0.3659(5) 0.0529(16) Uani 1 1 d . . . . .
H5 H 0.5248 0.6160 0.3544 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4482(3) 0.5247(7) 0.3739(6) 0.077(2) Uani 1 1 d . . . . .
H6A H 0.4543 0.5951 0.3890 0.093 Uiso 1 1 calc R U . . .
H6B H 0.4490 0.4907 0.4225 0.093 Uiso 1 1 calc R U . . .
C7 C 0.3335(4) 0.5165(8) 0.2849(8) 0.092(3) Uani 1 1 d . . . . .
H7A H 0.2958 0.4897 0.2272 0.111 Uiso 1 1 calc R U . . .
H7B H 0.3435 0.4769 0.3383 0.111 Uiso 1 1 calc R U . . .
C8 C 0.3227(5) 0.6189(8) 0.2974(7) 0.081(3) Uani 1 1 d . . . . .
H8 H 0.3612 0.6464 0.3545 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2735(8) 0.6099(12) 0.3150(15) 0.183(8) Uani 1 1 d . . . . .
H9A H 0.2635 0.6750 0.3240 0.274 Uiso 1 1 calc R U . . .
H9B H 0.2366 0.5789 0.2609 0.274 Uiso 1 1 calc R U . . .
H9C H 0.2902 0.5704 0.3708 0.274 Uiso 1 1 calc R U . . .
C10 C 0.3058(4) 0.7882(7) 0.2331(6) 0.078(2) Uani 1 1 d . . . . .
H10A H 0.2766 0.8018 0.2459 0.094 Uiso 1 1 calc R U . . .
H10B H 0.3472 0.8026 0.2910 0.094 Uiso 1 1 calc R U . . .
C11 C 0.2924(3) 0.8557(6) 0.1579(5) 0.0572(18) Uani 1 1 d . . . . .
C12 C 0.3266(3) 0.9391(7) 0.1791(6) 0.075(2) Uani 1 1 d . . . . .
H12A H 0.3600 0.9523 0.2422 0.090 Uiso 1 1 calc R U . . .
C13 C 0.3128(4) 1.0049(6) 0.1090(7) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.3363 1.0622 0.1241 0.098 Uiso 1 1 calc R U . . .
C14 C 0.2634(3) 0.9832(6) 0.0165(6) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.2541 1.0260 -0.0317 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2432(3) 0.8421(6) 0.0635(5) 0.0576(17) Uani 1 1 d . . . . .
H15 H 0.2184 0.7862 0.0474 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5710(3) 0.7933(5) 0.3117(6) 0.0534(17) Uani 1 1 d . . . . .
C17 C 0.5329(3) 0.8817(5) 0.2997(7) 0.067(2) Uani 1 1 d . . . . .
H17A H 0.5547 0.9422 0.3066 0.080 Uiso 1 1 calc R U . . .
H17B H 0.5283 0.8809 0.3495 0.080 Uiso 1 1 calc R U . . .


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 N4 2.337(5) 8_566 ?
Cd1 N2 2.356(6) 2_655 ?
Cd1 O2 2.369(5) . ?
Cd1 N1 2.371(6) . ?
Cd1 N3 2.374(6) 2_655 ?
Cd1 O1 2.388(5) . ?
N1 C1 1.326(9) . ?
N1 C5 1.331(8) . ?
N2 C7 1.494(10) . ?
N2 C6 1.507(9) . ?
N2 Cd1 2.356(6) 2_655 ?
N3 C10 1.468(10) . ?
N3 C8 1.534(11) . ?
N3 Cd1 2.374(6) 2_655 ?
N4 C15 1.322(9) . ?
N4 C14 1.338(9) . ?
N4 Cd1 2.337(5) 8_465 ?
O1 C16 1.267(8) . ?
O2 C16 1.251(8) . ?
C1 C2 1.347(12) . ?
C2 C3 1.360(13) . ?
C3 C4 1.379(11) . ?
C4 C5 1.366(9) . ?
C4 C6 1.489(11) . ?
C7 C8 1.454(13) . ?
C8 C9 1.558(15) . ?
C10 C11 1.467(11) . ?
C11 C12 1.355(11) . ?
C11 C15 1.372(10) . ?
C12 C13 1.380(13) . ?
C13 C14 1.372(11) . ?
C16 C17 1.507(9) . ?
C17 C17 1.563(16) 2_655 ?

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
N4 Cd1 N2 117.0(2) 8_566 2_655 ?
N4 Cd1 O2 142.7(2) 8_566 . ?
N2 Cd1 O2 100.19(19) 2_655 . ?
N4 Cd1 N1 87.8(2) 8_566 . ?
N2 Cd1 N1 86.6(2) 2_655 . ?
O2 Cd1 N1 97.61(19) . . ?
N4 Cd1 N3 92.1(2) 8_566 2_655 ?
N2 Cd1 N3 76.8(2) 2_655 2_655 ?
O2 Cd1 N3 93.8(2) . 2_655 ?
N1 Cd1 N3 161.3(2) . 2_655 ?
N4 Cd1 O1 88.85(19) 8_566 . ?
N2 Cd1 O1 153.83(18) 2_655 . ?
O2 Cd1 O1 54.34(18) . . ?
N1 Cd1 O1 90.77(19) . . ?
N3 Cd1 O1 108.0(2) 2_655 . ?
C1 N1 C5 115.5(7) . . ?
C1 N1 Cd1 120.0(5) . . ?
C5 N1 Cd1 124.4(5) . . ?
C7 N2 C6 112.3(7) . . ?
C7 N2 Cd1 105.2(5) . 2_655 ?
C6 N2 Cd1 114.1(5) . 2_655 ?
C10 N3 C8 110.1(7) . . ?
C10 N3 Cd1 117.3(5) . 2_655 ?
C8 N3 Cd1 106.7(4) . 2_655 ?
C15 N4 C14 117.6(6) . . ?
C15 N4 Cd1 120.3(5) . 8_465 ?
C14 N4 Cd1 121.8(5) . 8_465 ?
C16 O1 Cd1 92.5(4) . . ?
C16 O2 Cd1 93.9(4) . . ?
N1 C1 C2 124.1(9) . . ?
C1 C2 C3 119.2(8) . . ?
C2 C3 C4 119.3(8) . . ?
C5 C4 C3 116.6(7) . . ?
C5 C4 C6 122.2(7) . . ?
C3 C4 C6 121.1(8) . . ?
N1 C5 C4 125.2(6) . . ?
C4 C6 N2 112.8(7) . . ?
C8 C7 N2 111.2(7) . . ?
C7 C8 N3 110.8(8) . . ?
C7 C8 C9 103.8(9) . . ?
N3 C8 C9 114.9(9) . . ?
C11 C10 N3 114.5(7) . . ?
C12 C11 C15 116.0(8) . . ?
C12 C11 C10 121.0(7) . . ?
C15 C11 C10 122.9(8) . . ?
C11 C12 C13 121.4(8) . . ?
C14 C13 C12 118.0(8) . . ?
N4 C14 C13 121.9(8) . . ?
N4 C15 C11 125.1(7) . . ?
O2 C16 O1 119.2(6) . . ?
O2 C16 C17 122.0(7) . . ?
O1 C16 C17 118.8(7) . . ?
C16 C17 C17 111.8(7) . 2_655 ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897806'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 downloaded from the CCDC.
;

_vrf_PLAT606_a_sq                
;
PROBLEM:  VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: No water peaks in IR, and no water loss in TGA.  Residual electron
density removed by using SQUEEZE.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd (C15 H20 N4) (C4 H2 O4)'
_chemical_formula_sum            'C19 H22 Cd N4 O4'
_chemical_formula_weight         482.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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                   22.6437(18)
_cell_length_b                   10.0956(13)
_cell_length_c                   25.971(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.606(8)
_cell_angle_gamma                90
_cell_volume                     5770.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2482
_cell_measurement_theta_min      3.3150
_cell_measurement_theta_max      27.9510

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.779
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            10213
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6597
_reflns_number_gt                4449
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0496P)²] 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         6597
_refine_ls_number_parameters     262
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.38760(2) 0.39973(3) 0.38561(2) 0.04313(11) Uani 1 1 d . . . . .
O1 O 0.44562(16) 0.4163(4) 0.32453(12) 0.0774(10) Uani 1 1 d D . . . .
O2 O 0.5045(6) 0.2279(15) 0.3502(4) 0.122(3) Uani 0.5 1 d D . P A -1
O3 O 0.4773(5) 0.3008(15) 0.1401(4) 0.122(3) Uani 0.5 1 d D . P A -1
O4 O 0.33340(14) 0.3898(3) 0.44859(11) 0.0686(8) Uani 1 1 d . . . . .
O5 O 0.25260(16) 0.2828(4) 0.40342(13) 0.0919(12) Uani 1 1 d . . . . .
N1 N 0.44709(14) 0.5634(3) 0.43641(11) 0.0467(8) Uani 1 1 d . . . . .
N2 N 0.57859(16) 0.8208(3) 0.58858(11) 0.0571(9) Uani 1 1 d . . . . .
H2 H 0.5449 0.8320 0.5994 0.069 Uiso 1 1 calc R U . . .
N3 N 0.67541(15) 0.7432(3) 0.67810(11) 0.0526(8) Uani 1 1 d . . . . .
H3 H 0.7097 0.7494 0.6678 0.063 Uiso 1 1 calc R U . . .
N4 N 0.82438(16) 0.9272(3) 0.84016(12) 0.0502(8) Uani 1 1 d . . . . .
C1 C 0.4969(2) 0.6111(5) 0.42395(18) 0.0741(14) Uani 1 1 d . . . . .
H1 H 0.5068 0.5795 0.3934 0.089 Uiso 1 1 calc R U . . .
C2 C 0.5343(2) 0.7038(5) 0.45340(18) 0.0760(14) Uani 1 1 d . . . . .
H2A H 0.5681 0.7346 0.4425 0.091 Uiso 1 1 calc R U . . .
C3 C 0.52178(19) 0.7504(4) 0.49860(14) 0.0550(11) Uani 1 1 d . . . . .
C4 C 0.4706(2) 0.7052(5) 0.51151(15) 0.0678(12) Uani 1 1 d . . . . .
H4 H 0.4601 0.7367 0.5418 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4341(2) 0.6122(5) 0.47978(16) 0.0635(12) Uani 1 1 d . . . . .
H5 H 0.3991 0.5831 0.4893 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5633(2) 0.8510(5) 0.53227(17) 0.0746(14) Uani 1 1 d . . . . .
H6A H 0.6006 0.8567 0.5201 0.090 Uiso 1 1 calc R U . . .
H6B H 0.5439 0.9372 0.5271 0.090 Uiso 1 1 calc R U . . .
C7 C 0.6226(3) 0.9177(4) 0.61859(18) 0.088(2) Uani 1 1 d . . . . .
H7A H 0.6557 0.9227 0.6003 0.105 Uiso 1 1 calc R U . . .
C8 C 0.5973(4) 1.0581(6) 0.6182(2) 0.156(4) Uani 1 1 d . . . . .
H8A H 0.5794 1.0843 0.5824 0.234 Uiso 1 1 calc R U . . .
H8B H 0.5670 1.0603 0.6386 0.234 Uiso 1 1 calc R U . . .
H3C H 0.6296 1.1180 0.6335 0.234 Uiso 1 1 calc R U . . .
C9 C 0.6495(2) 0.8759(4) 0.6714(2) 0.089(2) Uani 1 1 d . . . . .
H9A H 0.6189 0.8817 0.6919 0.107 Uiso 1 1 calc R U . . .
H9B H 0.6814 0.9384 0.6867 0.107 Uiso 1 1 calc R U . . .
C10 C 0.6931(2) 0.6927(5) 0.73248(13) 0.0731(14) Uani 1 1 d . . . . .
H10A H 0.7089 0.6038 0.7315 0.088 Uiso 1 1 calc R U . . .
H10B H 0.6569 0.6865 0.7462 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8393(2) 0.8597(4) 0.80108(17) 0.0622(12) Uani 1 1 d . . . . .
H11A H 0.8791 0.8639 0.7975 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7982(2) 0.7840(4) 0.76569(16) 0.0664(12) Uani 1 1 d . . . . .
H12 H 0.8104 0.7397 0.7385 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7394(2) 0.7736(4) 0.77037(14) 0.0579(11) Uani 1 1 d . . . . .
C14 C 0.7242(2) 0.8418(6) 0.81108(17) 0.0874(17) Uani 1 1 d . . . . .
H14 H 0.6846 0.8393 0.8156 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7683(2) 0.9142(5) 0.84505(17) 0.0808(16) Uani 1 1 d . . . . .
H15 H 0.7576 0.9567 0.8733 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4834(3) 0.3325(13) 0.3230(6) 0.091(3) Uani 0.5 1 d D . P A -1
C17 C 0.5133(11) 0.378(4) 0.2670(7) 0.110(5) Uani 0.5 1 d . . P A -1
H17 H 0.5453 0.4384 0.2721 0.132 Uiso 0.5 1 calc R U P A -1
C18 C 0.4953(10) 0.337(3) 0.2270(7) 0.110(5) Uani 0.5 1 d . . P A -1
H18 H 0.4628 0.2797 0.2248 0.132 Uiso 0.5 1 calc R U P A -1
C19 C 0.5110(4) 0.3547(9) 0.1823(6) 0.091(3) Uani 0.5 1 d D . P A -1
C20 C 0.2868(2) 0.3224(5) 0.44543(16) 0.0618(11) Uani 1 1 d . . . . .
C21 C 0.2709(2) 0.2879(5) 0.49719(17) 0.0674(12) Uani 1 1 d . . . . .
H21 H 0.2944 0.3266 0.5277 0.081 Uiso 1 1 calc R U . . .


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 2.266(3) . ?
Cd1 O1 2.292(3) . ?
Cd1 N1 2.334(3) . ?
Cd1 N4 2.387(3) 8_465 ?
Cd1 N3 2.397(3) 5_666 ?
Cd1 N2 2.398(3) 5_666 ?
O1 C16 1.210(9) . ?
O2 C16 1.298(9) . ?
O3 C19 1.297(9) . ?
O4 C20 1.243(5) . ?
O5 C20 1.246(5) . ?
N1 C5 1.325(5) . ?
N1 C1 1.334(5) . ?
N2 C6 1.454(5) . ?
N2 C7 1.480(5) . ?
N2 Cd1 2.398(3) 5_666 ?
N3 C9 1.456(5) . ?
N3 C10 1.466(4) . ?
N3 Cd1 2.397(3) 5_666 ?
N4 C15 1.313(6) . ?
N4 C11 1.330(5) . ?
N4 Cd1 2.387(3) 8_566 ?
C1 C2 1.369(6) . ?
C2 C3 1.355(6) . ?
C3 C4 1.358(6) . ?
C3 C6 1.515(6) . ?
C4 C5 1.387(6) . ?
C7 C9 1.428(6) . ?
C7 C8 1.528(7) . ?
C10 C13 1.500(5) . ?
C11 C12 1.376(6) . ?
C12 C13 1.368(6) . ?
C13 C14 1.373(6) . ?
C14 C15 1.377(6) . ?
C16 C17 1.80(2) . ?
C17 C18 1.10(3) . ?
C18 C19 1.30(3) . ?
C20 C21 1.511(5) . ?
C21 C21 1.252(8) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O1 177.27(11) . . ?
O4 Cd1 N1 87.81(11) . . ?
O1 Cd1 N1 89.48(11) . . ?
O4 Cd1 N4 91.47(12) . 8_465 ?
O1 Cd1 N4 88.79(13) . 8_465 ?
N1 Cd1 N4 87.74(11) . 8_465 ?
O4 Cd1 N3 97.82(12) . 5_666 ?
O1 Cd1 N3 84.91(12) . 5_666 ?
N1 Cd1 N3 170.73(10) . 5_666 ?
N4 Cd1 N3 84.77(11) 8_465 5_666 ?
O4 Cd1 N2 87.06(12) . 5_666 ?
O1 Cd1 N2 93.68(13) . 5_666 ?
N1 Cd1 N2 113.30(10) . 5_666 ?
N4 Cd1 N2 158.81(11) 8_465 5_666 ?
N3 Cd1 N2 74.52(10) 5_666 5_666 ?
C16 O1 Cd1 119.7(9) . . ?
C20 O4 Cd1 124.9(3) . . ?
C5 N1 C1 116.2(4) . . ?
C5 N1 Cd1 122.0(3) . . ?
C1 N1 Cd1 121.8(3) . . ?
C6 N2 C7 111.2(4) . . ?
C6 N2 Cd1 117.4(3) . 5_666 ?
C7 N2 Cd1 109.6(2) . 5_666 ?
C9 N3 C10 116.4(4) . . ?
C9 N3 Cd1 108.3(2) . 5_666 ?
C10 N3 Cd1 116.1(2) . 5_666 ?
C15 N4 C11 116.6(3) . . ?
C15 N4 Cd1 120.5(3) . 8_566 ?
C11 N4 Cd1 121.5(3) . 8_566 ?
N1 C1 C2 124.0(4) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C6 120.3(4) . . ?
C4 C3 C6 122.2(4) . . ?
C3 C4 C5 120.3(4) . . ?
N1 C5 C4 122.4(4) . . ?
N2 C6 C3 114.1(4) . . ?
C9 C7 N2 113.2(4) . . ?
C9 C7 C8 110.7(4) . . ?
N2 C7 C8 113.9(4) . . ?
C7 C9 N3 117.0(4) . . ?
N3 C10 C13 115.7(3) . . ?
N4 C11 C12 122.8(4) . . ?
C13 C12 C11 120.1(4) . . ?
C12 C13 C14 117.2(4) . . ?
C12 C13 C10 121.9(4) . . ?
C14 C13 C10 120.9(4) . . ?
C13 C14 C15 118.9(5) . . ?
N4 C15 C14 124.3(4) . . ?
O1 C16 O2 136.5(17) . . ?
O1 C16 C17 104.5(17) . . ?
O2 C16 C17 119.0(15) . . ?
C18 C17 C16 123(3) . . ?
C17 C18 C19 132(3) . . ?
O3 C19 C18 117.9(15) . . ?
O4 C20 O5 125.2(4) . . ?
O4 C20 C21 116.3(4) . . ?
O5 C20 C21 118.5(4) . . ?
C21 C21 C20 126.1(6) 7_556 . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_a_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1897809'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 downloaded from the CCDC.
;

_vrf_PLAT234_a_sq                
;
PROBLEM:  Large Hirshfeld Difference C2       --C3       .       0.32 Ang. 
RESPONSE: The two atoms are part of a pyridine ring; the large Hirshfeld 
difference is a consequence of the less-than-optimum data.
;

_vrf_PLAT606_a_sq                
;
PROBLEM:  VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: No uncoordinated water detected from TGA.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd2 (H2 O)2 (C15 H20 N4) (C8 H4 O4)2'
_chemical_formula_sum            'C31 H32 Cd2 N4 O10'
_chemical_formula_weight         845.40

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.2370(9)
_cell_length_b                   22.198(2)
_cell_length_c                   15.1244(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.924(7)
_cell_angle_gamma                90
_cell_volume                     4596.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3353
_cell_measurement_theta_min      3.3383
_cell_measurement_theta_max      27.5623

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   0.8223
_shelx_estimated_absorpt_T_max   0.8762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            16926
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10488
_reflns_number_gt                4519
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0902P)²] 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         10488
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2538
_refine_ls_wR_factor_gt          0.2044
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.47290(4) 0.07699(3) 0.64976(4) 0.0616(3) Uani 1 1 d . . . . .
Cd2 Cd 0.29664(5) 0.40799(4) 0.78795(4) 0.0702(3) Uani 1 1 d . . . . .
O1 O 0.3803(5) 0.0623(3) 0.7593(4) 0.081(2) Uani 1 1 d . . . . .
O2 O 0.5323(5) 0.0890(4) 0.8144(4) 0.103(3) Uani 1 1 d . . . . .
O3 O 0.6897(5) 0.0896(3) 1.1448(4) 0.081(2) Uani 1 1 d . . . . .
O4 O 0.5993(5) 0.0939(4) 1.2441(4) 0.093(2) Uani 1 1 d . . . . .
O5 O 0.4376(4) 0.0843(3) 0.4709(4) 0.0726(19) Uani 1 1 d . . . . .
O6 O 0.3226(5) 0.0761(3) 0.5429(4) 0.079(2) Uani 1 1 d . . . . .
O7 O -0.0243(5) 0.0889(4) 0.3819(5) 0.099(3) Uani 1 1 d . . . . .
O8 O -0.0700(5) 0.0862(4) 0.2301(5) 0.101(3) Uani 1 1 d . . . . .
O1W O 0.4696(4) -0.0273(3) 0.6389(4) 0.0681(17) Uani 1 1 d . . . . .
H11 H 0.4459 -0.0428 0.6786 0.102 Uiso 1 1 d R U . . .
H12 H 0.5274 -0.0386 0.6450 0.102 Uiso 1 1 d R U . . .
O2W O 0.2956(5) 0.5120(3) 0.7954(5) 0.099(2) Uani 1 1 d . . . . .
H21 H 0.2381 0.5251 0.7782 0.148 Uiso 1 1 d R U . . .
H22 H 0.3291 0.5252 0.7618 0.148 Uiso 1 1 d R U . . .
N2 N 0.2974(6) 0.3017(4) 0.8057(5) 0.089(3) Uani 1 1 d . . . . .
H2 H 0.3586 0.2900 0.8264 0.107 Uiso 1 1 calc R U . . .
N3 N 0.2562(5) 0.3959(4) 0.9263(5) 0.072(2) Uani 1 1 d . . . . .
H9 H 0.1923 0.3989 0.9132 0.086 Uiso 1 1 calc R U . . .
C1 C 0.3701(6) 0.1972(4) 0.6836(4) 0.092(4) Uani 1 1 d G . . . .
H1 H 0.3501 0.1697 0.7210 0.111 Uiso 1 1 calc R U . . .
N1 N 0.4426(6) 0.1816(3) 0.6422(4) 0.091(3) Uani 1 1 d G . . . .
C2 C 0.4727(6) 0.2227(5) 0.5863(5) 0.123(5) Uani 1 1 d G . . . .
H2A H 0.5212 0.2122 0.5586 0.148 Uiso 1 1 calc R U . . .
C3 C 0.4302(9) 0.2795(4) 0.5717(6) 0.201(10) Uani 1 1 d G . . . .
H3 H 0.4503 0.3071 0.5343 0.242 Uiso 1 1 calc R U . . .
C4 C 0.3577(9) 0.2952(3) 0.6131(7) 0.151(7) Uani 1 1 d G . . . .
H4 H 0.3293 0.3332 0.6034 0.181 Uiso 1 1 calc R U . . .
C5 C 0.3277(6) 0.2540(5) 0.6691(6) 0.108(4) Uani 1 1 d G . . . .
C6 C 0.2543(10) 0.2698(6) 0.7179(9) 0.125(5) Uani 1 1 d . . . . .
H6A H 0.2228 0.2332 0.7302 0.150 Uiso 1 1 calc R U . . .
H6B H 0.2046 0.2951 0.6785 0.150 Uiso 1 1 calc R U . . .
C7 C 0.2468(13) 0.2880(6) 0.8788(10) 0.134(5) Uani 1 1 d . . . . .
H7 H 0.1764 0.2938 0.8523 0.161 Uiso 1 1 calc R U . . .
C8 C 0.2813(8) 0.3313(6) 0.9565(7) 0.091(3) Uani 1 1 d . . . . .
H8D H 0.3515 0.3276 0.9812 0.109 Uiso 1 1 calc R U . . .
H8E H 0.2515 0.3213 1.0050 0.109 Uiso 1 1 calc R U . . .
C9 C 0.2638(18) 0.2230(8) 0.9189(11) 0.209(10) Uani 1 1 d . . . . .
H9A H 0.2421 0.1943 0.8701 0.313 Uiso 1 1 calc R U . . .
H9B H 0.3321 0.2171 0.9479 0.313 Uiso 1 1 calc R U . . .
H9C H 0.2276 0.2176 0.9633 0.313 Uiso 1 1 calc R U . . .
C10 C 0.2952(7) 0.4386(5) 0.9966(6) 0.076(3) Uani 1 1 d . . . . .
H10A H 0.2749 0.4785 0.9726 0.091 Uiso 1 1 calc R U . . .
H10B H 0.3659 0.4372 1.0109 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2670(4) 0.4308(4) 1.0841(3) 0.076(3) Uani 1 1 d G . . . .
C12 C 0.3355(3) 0.4293(5) 1.1696(4) 0.131(6) Uani 1 1 d G . . . .
H12A H 0.4018 0.4307 1.1736 0.157 Uiso 1 1 calc R U . . .
C13 C 0.3048(4) 0.4257(5) 1.2492(3) 0.168(8) Uani 1 1 d G . . . .
H13 H 0.3506 0.4247 1.3064 0.201 Uiso 1 1 calc R U . . .
C14 C 0.2057(4) 0.4236(5) 1.2432(3) 0.152(7) Uani 1 1 d G . . . .
H14A H 0.1852 0.4212 1.2964 0.183 Uiso 1 1 calc R U . . .
N4 N 0.1372(3) 0.4251(3) 1.1577(4) 0.076(2) Uani 1 1 d G . . . .
C15 C 0.1679(3) 0.4287(3) 1.0781(3) 0.059(2) Uani 1 1 d G . . . .
H15 H 0.1221 0.4297 1.0209 0.071 Uiso 1 1 calc R U . . .
C16 C 0.4512(7) 0.0746(4) 0.8251(5) 0.059(2) Uani 1 1 d . . . . .
C17 C 0.4422(3) 0.0734(3) 0.9230(2) 0.055(2) Uani 1 1 d G . . . .
C18 C 0.3519(3) 0.0638(3) 0.9392(3) 0.066(3) Uani 1 1 d G . . . .
H18 H 0.2967 0.0582 0.8901 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3442(3) 0.0624(4) 1.0289(3) 0.093(4) Uani 1 1 d G . . . .
H19A H 0.2838 0.0560 1.0397 0.112 Uiso 1 1 calc R U . . .
C20 C 0.4268(4) 0.0707(3) 1.1022(3) 0.079(3) Uani 1 1 d G . . . .
H20 H 0.4217 0.0698 1.1622 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5171(3) 0.0803(3) 1.0860(3) 0.056(2) Uani 1 1 d G . . . .
C22 C 0.5248(3) 0.0816(3) 0.9963(3) 0.055(2) Uani 1 1 d G . . . .
H22A H 0.5853 0.0881 0.9855 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6083(8) 0.0872(5) 1.1658(6) 0.076(3) Uani 1 1 d . . . . .
C24 C 0.3483(7) 0.0839(4) 0.4713(6) 0.065(2) Uani 1 1 d . . . . .
C25 C 0.2703(3) 0.0899(3) 0.3820(3) 0.061(2) Uani 1 1 d G . . . .
C26 C 0.2923(3) 0.0993(4) 0.2990(4) 0.105(5) Uani 1 1 d G . . . .
H26 H 0.3570 0.1019 0.2976 0.126 Uiso 1 1 calc R U . . .
C27 C 0.2174(5) 0.1049(5) 0.2182(3) 0.144(7) Uani 1 1 d G . . . .
H27 H 0.2321 0.1112 0.1626 0.173 Uiso 1 1 calc R U . . .
C28 C 0.1206(4) 0.1011(5) 0.2203(3) 0.135(6) Uani 1 1 d G . . . .
H28 H 0.0705 0.1048 0.1661 0.163 Uiso 1 1 calc R U . . .
C29 C 0.0986(3) 0.0917(4) 0.3033(4) 0.078(3) Uani 1 1 d G . . . .
C30 C 0.1735(4) 0.0861(3) 0.3841(3) 0.067(3) Uani 1 1 d G . . . .
H30 H 0.1588 0.0798 0.4397 0.080 Uiso 1 1 calc R U . . .
C31 C -0.0033(7) 0.0882(5) 0.3060(8) 0.077(3) Uani 1 1 d . . . . .


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 O6 2.301(6) . ?
Cd1 N4 2.310(5) 4_665 ?
Cd1 O1W 2.320(7) . ?
Cd1 N1 2.358(7) . ?
Cd1 O1 2.406(6) . ?
Cd1 O2 2.414(6) . ?
Cd1 O5 2.617(6) . ?
Cd2 O3 2.280(6) 4_565 ?
Cd2 O8 2.302(7) 4_666 ?
Cd2 O2W 2.311(8) . ?
Cd2 N3 2.333(7) . ?
Cd2 N2 2.375(10) . ?
Cd2 O7 2.556(7) 4_666 ?
O1 C16 1.239(10) . ?
O2 C16 1.250(10) . ?
O3 C23 1.282(11) . ?
O3 Cd2 2.280(5) 4_666 ?
O4 C23 1.235(11) . ?
O5 C24 1.273(10) . ?
O6 C24 1.247(10) . ?
O7 C31 1.263(12) . ?
O7 Cd2 2.556(7) 4_565 ?
O8 C31 1.274(11) . ?
O8 Cd2 2.302(7) 4_565 ?
N2 C6 1.482(13) . ?
N2 C7 1.507(16) . ?
N3 C10 1.420(12) . ?
N3 C8 1.516(13) . ?
C1 N1 1.3900 . ?
C1 C5 1.3900 . ?
N1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.477(15) . ?
C7 C8 1.494(16) . ?
C7 C9 1.56(2) . ?
C10 C11 1.494(9) . ?
C11 C12 1.3900 . ?
C11 C15 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 N4 1.3900 . ?
N4 C15 1.3900 . ?
N4 Cd1 2.310(4) 4_566 ?
C16 C17 1.521(8) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C23 1.518(10) . ?
C24 C25 1.500(9) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C31 1.465(11) . ?

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
O6 Cd1 N4 140.3(12) . 4_665 ?
O6 Cd1 O1W 86.9(2) . . ?
N4 Cd1 O1W 89.1(14) 4_665 . ?
O6 Cd1 N1 81.5(2) . . ?
N4 Cd1 N1 101.0(13) 4_665 . ?
O1W Cd1 N1 168.2(2) . . ?
O6 Cd1 O1 84.4(2) . . ?
N4 Cd1 O1 134.5(10) 4_665 . ?
O1W Cd1 O1 84.8(2) . . ?
N1 Cd1 O1 92.3(3) . . ?
O6 Cd1 O2 136.1(2) . . ?
N4 Cd1 O2 83.4(13) 4_665 . ?
O1W Cd1 O2 100.2(3) . . ?
N1 Cd1 O2 87.1(3) . . ?
O1 Cd1 O2 53.7(2) . . ?
O6 Cd1 O5 52.9(2) . . ?
N4 Cd1 O5 87.7(12) 4_665 . ?
O1W Cd1 O5 89.7(2) . . ?
N1 Cd1 O5 84.7(2) . . ?
O1 Cd1 O5 137.22(19) . . ?
O2 Cd1 O5 166.5(3) . . ?
O6 Cd1 C16 110.4(3) . . ?
N4 Cd1 C16 109.2(12) 4_665 . ?
O1W Cd1 C16 92.5(2) . . ?
N1 Cd1 C16 89.9(3) . . ?
O1 Cd1 C16 26.7(2) . . ?
O2 Cd1 C16 27.0(2) . . ?
O5 Cd1 C16 163.0(2) . . ?
O3 Cd2 O8 92.5(3) 4_565 4_666 ?
O3 Cd2 O2W 90.6(2) 4_565 . ?
O8 Cd2 O2W 88.8(3) 4_666 . ?
O3 Cd2 N3 126.1(3) 4_565 . ?
O8 Cd2 N3 141.2(3) 4_666 . ?
O2W Cd2 N3 93.7(3) . . ?
O3 Cd2 N2 96.4(3) 4_565 . ?
O8 Cd2 N2 96.9(3) 4_666 . ?
O2W Cd2 N2 170.7(3) . . ?
N3 Cd2 N2 77.2(3) . . ?
O3 Cd2 O7 146.3(3) 4_565 4_666 ?
O8 Cd2 O7 53.8(2) 4_666 4_666 ?
O2W Cd2 O7 88.0(2) . 4_666 ?
N3 Cd2 O7 87.6(3) . 4_666 ?
N2 Cd2 O7 89.5(3) . 4_666 ?
C16 O1 Cd1 92.5(5) . . ?
C16 O2 Cd1 91.8(5) . . ?
C23 O3 Cd2 100.4(6) . 4_666 ?
C24 O5 Cd1 84.5(5) . . ?
C24 O6 Cd1 99.8(6) . . ?
C31 O7 Cd2 86.8(5) . 4_565 ?
C31 O8 Cd2 98.3(7) . 4_565 ?
C6 N2 C7 113.4(11) . . ?
C6 N2 Cd2 112.7(8) . . ?
C7 N2 Cd2 107.2(7) . . ?
C10 N3 C8 113.2(8) . . ?
C10 N3 Cd2 117.0(6) . . ?
C8 N3 Cd2 106.5(6) . . ?
N1 C1 C5 120.0 . . ?
C1 N1 C2 120.0 . . ?
C1 N1 Cd1 111.9(5) . . ?
C2 N1 Cd1 126.4(5) . . ?
N1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C1 120.0 . . ?
C4 C5 C6 121.8(10) . . ?
C1 C5 C6 118.2(10) . . ?
C5 C6 N2 112.7(10) . . ?
C8 C7 N2 109.1(11) . . ?
C8 C7 C9 107.9(12) . . ?
N2 C7 C9 114.7(13) . . ?
C7 C8 N3 111.9(9) . . ?
N3 C10 C11 116.2(8) . . ?
C12 C11 C15 120.0 . . ?
C12 C11 C10 122.4(5) . . ?
C15 C11 C10 117.5(5) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 N4 120.0 . . ?
C14 N4 C15 120.0 . . ?
C14 N4 Cd1 119.3(3) . 4_566 ?
C15 N4 Cd1 120.7(3) . 4_566 ?
N4 C15 C11 120.0 . . ?
O1 C16 O2 122.1(8) . . ?
O1 C16 C17 120.7(7) . . ?
O2 C16 C17 117.3(7) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 120.3(5) . . ?
C22 C17 C16 119.7(5) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C23 119.6(5) . . ?
C20 C21 C23 120.4(5) . . ?
C21 C22 C17 120.0 . . ?
O4 C23 O3 124.8(9) . . ?
O4 C23 C21 118.9(9) . . ?
O3 C23 C21 116.2(7) . . ?
O6 C24 O5 122.4(8) . . ?
O6 C24 C25 118.2(8) . . ?
O5 C24 C25 119.3(8) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 122.1(5) . . ?
C30 C25 C24 117.9(5) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 C31 119.8(6) . . ?
C28 C29 C31 120.2(6) . . ?
C29 C30 C25 120.0 . . ?
O7 C31 O8 121.0(9) . . ?
O7 C31 C29 120.6(8) . . ?
O8 C31 C29 118.4(9) . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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_d6285
_database_code_depnum_ccdc_archive 'CCDC 1897810'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 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         'Cd3 (H2 O)6 (C15 H20 N4)2 (C8 H4 O4)3'
_chemical_formula_sum            'C54 H64 Cd3 N8 O18'
_chemical_formula_weight         1450.33

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      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                   10.5068(6)
_cell_length_b                   11.8756(7)
_cell_length_c                   12.5699(8)
_cell_angle_alpha                68.550(6)
_cell_angle_beta                 85.463(5)
_cell_angle_gamma                78.226(5)
_cell_volume                     1429.04(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2348
_cell_measurement_theta_min      3.3120
_cell_measurement_theta_max      27.5589

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.186
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            8484
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.312
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6515
_reflns_number_gt                5024
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0334P)²+0.1158P] 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         6515
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0875
_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
Cd1 Cd 0.67369(3) 0.64291(3) 0.07345(2) 0.02456(9) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.000000 0.500000 0.02609(11) Uani 1 2 d S . P . .
O1 O 0.5895(3) 0.4599(3) 0.1624(2) 0.0321(7) Uani 1 1 d . . . . .
O2 O 0.7393(3) 0.3532(3) 0.2972(3) 0.0418(8) Uani 1 1 d . . . . .
O3 O 0.1308(3) 0.1333(3) 0.4811(3) 0.0366(7) Uani 1 1 d . . . . .
O4 O 0.2653(3) 0.0314(3) 0.6278(3) 0.0483(9) Uani 1 1 d . . . . .
O5 O 0.7760(3) 0.8064(3) -0.0123(3) 0.0362(7) Uani 1 1 d . . . . .
O6 O 0.6740(3) 0.9275(3) 0.0784(3) 0.0595(11) Uani 1 1 d . . . . .
O1W O 0.5016(3) 0.6867(3) -0.0490(2) 0.0402(8) Uani 1 1 d . . . . .
H11 H 0.495985 0.628372 -0.070003 0.060 Uiso 1 1 d R U . . .
H12 H 0.512954 0.751212 -0.102903 0.060 Uiso 1 1 d R U . . .
O2W O 0.1016(3) -0.1294(3) 0.6724(2) 0.0393(8) Uani 1 1 d . . . . .
H21 H 0.146849 -0.194398 0.667536 0.059 Uiso 1 1 d R U . . .
H22 H 0.145769 -0.087748 0.690567 0.059 Uiso 1 1 d R U . . .
O3W O 0.5636(3) 1.0804(3) 0.1906(3) 0.0534(9) Uani 1 1 d . . . . .
H31 H 0.610412 1.052868 0.249126 0.080 Uiso 1 1 d R U . . .
H32 H 0.590682 1.037958 0.149816 0.080 Uiso 1 1 d R U . . .
N1 N 1.1894(3) 0.4528(3) 0.0369(3) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.7942(3) 0.5962(3) 0.2450(3) 0.0275(8) Uani 1 1 d . . . . .
H2 H 0.805067 0.515437 0.277151 0.033 Uiso 1 1 calc R U . . .
N3 N 0.5314(3) 0.7303(3) 0.1877(3) 0.0294(8) Uani 1 1 d . . . . .
H3 H 0.547964 0.804131 0.173586 0.035 Uiso 1 1 calc R U . . .
N4 N 0.1411(3) 0.9110(3) 0.3843(3) 0.0315(8) Uani 1 1 d . . . . .
C1 C 1.1077(4) 0.3905(4) 0.1113(4) 0.0315(10) Uani 1 1 d . . . . .
H1 H 1.109486 0.309257 0.118933 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0208(4) 0.4411(4) 0.1773(4) 0.0312(10) Uani 1 1 d . . . . .
H2A H 0.964987 0.394750 0.227466 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0173(4) 0.5618(4) 0.1683(3) 0.0274(9) Uani 1 1 d . . . . .
C4 C 1.1038(4) 0.6249(4) 0.0925(4) 0.0326(10) Uani 1 1 d . . . . .
H4 H 1.105570 0.705689 0.084051 0.039 Uiso 1 1 calc R U . . .
C5 C 1.1873(4) 0.5678(4) 0.0295(4) 0.0343(10) Uani 1 1 d . . . . .
H5 H 1.244999 0.611768 -0.020623 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9268(4) 0.6216(4) 0.2396(4) 0.0337(10) Uani 1 1 d . . . . .
H6A H 0.961092 0.591690 0.316407 0.040 Uiso 1 1 calc R U . . .
H6B H 0.922978 0.709960 0.207451 0.040 Uiso 1 1 calc R U . . .
C7 C 0.7100(4) 0.6414(5) 0.3279(4) 0.0433(12) Uani 1 1 d . . . . .
H7 H 0.727034 0.722835 0.317565 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7429(6) 0.5585(5) 0.4508(4) 0.0645(16) Uani 1 1 d . . . . .
H8A H 0.686995 0.590212 0.501643 0.097 Uiso 1 1 calc R U . . .
H8B H 0.730640 0.476766 0.462786 0.097 Uiso 1 1 calc R U . . .
H8C H 0.831820 0.556044 0.465692 0.097 Uiso 1 1 calc R U . . .
C9 C 0.5680(4) 0.6560(5) 0.3085(4) 0.0458(12) Uani 1 1 d . . . . .
H9A H 0.545910 0.575236 0.328684 0.055 Uiso 1 1 calc R U . . .
H9B H 0.518537 0.695649 0.357856 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3914(4) 0.7459(5) 0.1705(4) 0.0395(11) Uani 1 1 d . . . . .
H10A H 0.370948 0.665709 0.184114 0.047 Uiso 1 1 calc R U . . .
H10B H 0.371562 0.796258 0.091150 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3036(4) 0.8043(4) 0.2456(4) 0.0311(10) Uani 1 1 d . . . . .
C12 C 0.3128(4) 0.9184(4) 0.2463(4) 0.0325(10) Uani 1 1 d . . . . .
H12A H 0.373947 0.961443 0.200624 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2305(4) 0.9676(4) 0.3153(4) 0.0313(10) Uani 1 1 d . . . . .
H13 H 0.237392 1.044913 0.313958 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2099(5) 0.7466(4) 0.3152(4) 0.0430(12) Uani 1 1 d . . . . .
H14 H 0.199844 0.669927 0.316998 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1314(4) 0.8021(4) 0.3820(4) 0.0415(12) Uani 1 1 d . . . . .
H15 H 0.068640 0.761463 0.427708 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6266(4) 0.3789(4) 0.2581(4) 0.0272(9) Uani 1 1 d . . . . .
C17 C 0.5254(4) 0.3107(3) 0.3307(3) 0.0249(9) Uani 1 1 d . . . . .
C18 C 0.5591(4) 0.2160(4) 0.4341(4) 0.0316(10) Uani 1 1 d . . . . .
H18 H 0.644334 0.195375 0.459714 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4665(4) 0.1520(4) 0.4994(4) 0.0330(10) Uani 1 1 d . . . . .
H19 H 0.490234 0.088863 0.568783 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3393(4) 0.1807(4) 0.4630(3) 0.0256(9) Uani 1 1 d . . . . .
C21 C 0.3064(4) 0.2763(4) 0.3600(4) 0.0333(10) Uani 1 1 d . . . . .
H21A H 0.221229 0.297174 0.334112 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3977(4) 0.3404(4) 0.2957(4) 0.0326(10) Uani 1 1 d . . . . .
H22A H 0.373144 0.405076 0.227461 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2379(4) 0.1093(4) 0.5302(4) 0.0294(9) Uani 1 1 d . . . . .
C24 C 0.7702(4) 0.8902(4) 0.0274(4) 0.0325(10) Uani 1 1 d . . . . .
C25 C 0.8885(4) 0.9495(4) 0.0112(4) 0.0290(9) Uani 1 1 d . . . . .
C26 C 0.9089(4) 1.0089(4) 0.0834(4) 0.0362(11) Uani 1 1 d . . . . .
H26 H 0.847802 1.015189 0.139672 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9812(4) 0.9415(4) -0.0722(4) 0.0331(10) Uani 1 1 d . . . . .
H27 H 0.968750 0.901950 -0.121176 0.040 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 O5 2.286(3) . ?
Cd1 O1W 2.319(3) . ?
Cd1 N1 2.336(3) 2_765 ?
Cd1 N3 2.343(3) . ?
Cd1 O1 2.368(3) . ?
Cd1 N2 2.415(3) . ?
Cd2 O3 2.239(3) . ?
Cd2 O3 2.239(3) 2_556 ?
Cd2 O2W 2.336(3) . ?
Cd2 O2W 2.336(3) 2_556 ?
Cd2 N4 2.360(3) 2_566 ?
Cd2 N4 2.360(3) 1_545 ?
O1 C16 1.265(5) . ?
O2 C16 1.253(5) . ?
O3 C23 1.256(5) . ?
O4 C23 1.249(5) . ?
O5 C24 1.255(5) . ?
O6 C24 1.246(5) . ?
N1 C5 1.330(5) . ?
N1 C1 1.336(5) . ?
N2 C6 1.476(5) . ?
N2 C7 1.491(5) . ?
N3 C10 1.468(5) . ?
N3 C9 1.485(6) . ?
N4 C15 1.329(5) . ?
N4 C13 1.337(5) . ?
C1 C2 1.380(6) . ?
C2 C3 1.389(6) . ?
C3 C4 1.384(6) . ?
C3 C6 1.505(6) . ?
C4 C5 1.377(6) . ?
C7 C9 1.495(6) . ?
C7 C8 1.520(7) . ?
C10 C11 1.518(6) . ?
C11 C14 1.380(6) . ?
C11 C12 1.381(6) . ?
C12 C13 1.373(6) . ?
C14 C15 1.376(6) . ?
C16 C17 1.509(5) . ?
C17 C22 1.380(5) . ?
C17 C18 1.386(5) . ?
C18 C19 1.385(5) . ?
C19 C20 1.381(5) . ?
C20 C21 1.386(6) . ?
C20 C23 1.507(5) . ?
C21 C22 1.370(6) . ?
C24 C25 1.515(6) . ?
C25 C26 1.388(6) . ?
C25 C27 1.390(6) . ?
C26 C27 1.376(6) 2_775 ?

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
O5 Cd1 O1W 102.55(11) . . ?
O5 Cd1 N1 85.95(11) . 2_765 ?
O1W Cd1 N1 90.89(11) . 2_765 ?
O5 Cd1 N3 96.91(11) . . ?
O1W Cd1 N3 88.36(11) . . ?
N1 Cd1 N3 177.14(12) 2_765 . ?
O5 Cd1 O1 173.91(10) . . ?
O1W Cd1 O1 81.20(10) . . ?
N1 Cd1 O1 89.21(11) 2_765 . ?
N3 Cd1 O1 87.94(11) . . ?
O5 Cd1 N2 88.31(11) . . ?
O1W Cd1 N2 161.07(11) . . ?
N1 Cd1 N2 105.48(11) 2_765 . ?
N3 Cd1 N2 74.82(11) . . ?
O1 Cd1 N2 89.42(11) . . ?
O3 Cd2 O3 180.0 . 2_556 ?
O3 Cd2 O2W 89.59(10) . . ?
O3 Cd2 O2W 90.41(10) 2_556 . ?
O3 Cd2 O2W 90.41(10) . 2_556 ?
O3 Cd2 O2W 89.59(10) 2_556 2_556 ?
O2W Cd2 O2W 180.0 . 2_556 ?
O3 Cd2 N4 89.55(12) . 2_566 ?
O3 Cd2 N4 90.45(12) 2_556 2_566 ?
O2W Cd2 N4 84.50(11) . 2_566 ?
O2W Cd2 N4 95.50(11) 2_556 2_566 ?
O3 Cd2 N4 90.45(12) . 1_545 ?
O3 Cd2 N4 89.55(12) 2_556 1_545 ?
O2W Cd2 N4 95.50(11) . 1_545 ?
O2W Cd2 N4 84.50(11) 2_556 1_545 ?
N4 Cd2 N4 180.0 2_566 1_545 ?
C16 O1 Cd1 124.4(2) . . ?
C23 O3 Cd2 126.2(3) . . ?
C24 O5 Cd1 122.3(3) . . ?
C5 N1 C1 117.4(4) . . ?
C5 N1 Cd1 123.4(3) . 2_765 ?
C1 N1 Cd1 119.1(3) . 2_765 ?
C6 N2 C7 111.9(3) . . ?
C6 N2 Cd1 121.3(2) . . ?
C7 N2 Cd1 110.0(2) . . ?
C10 N3 C9 111.2(3) . . ?
C10 N3 Cd1 117.5(2) . . ?
C9 N3 Cd1 107.0(2) . . ?
C15 N4 C13 116.5(4) . . ?
C15 N4 Cd2 120.6(3) . 1_565 ?
C13 N4 Cd2 122.9(3) . 1_565 ?
N1 C1 C2 123.0(4) . . ?
C1 C2 C3 119.6(4) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C6 120.8(4) . . ?
C2 C3 C6 122.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
N1 C5 C4 123.1(4) . . ?
N2 C6 C3 112.3(3) . . ?
N2 C7 C9 113.2(4) . . ?
N2 C7 C8 111.7(4) . . ?
C9 C7 C8 109.4(4) . . ?
N3 C9 C7 111.8(4) . . ?
N3 C10 C11 115.3(3) . . ?
C14 C11 C12 116.9(4) . . ?
C14 C11 C10 121.6(4) . . ?
C12 C11 C10 121.5(4) . . ?
C13 C12 C11 119.2(4) . . ?
N4 C13 C12 124.0(4) . . ?
C15 C14 C11 120.2(4) . . ?
N4 C15 C14 123.1(4) . . ?
O2 C16 O1 125.0(4) . . ?
O2 C16 C17 118.3(4) . . ?
O1 C16 C17 116.6(4) . . ?
C22 C17 C18 118.4(4) . . ?
C22 C17 C16 121.1(4) . . ?
C18 C17 C16 120.5(4) . . ?
C19 C18 C17 120.4(4) . . ?
C20 C19 C18 120.9(4) . . ?
C19 C20 C21 118.3(4) . . ?
C19 C20 C23 122.0(4) . . ?
C21 C20 C23 119.8(4) . . ?
C22 C21 C20 120.9(4) . . ?
C21 C22 C17 121.1(4) . . ?
O4 C23 O3 125.0(4) . . ?
O4 C23 C20 119.1(4) . . ?
O3 C23 C20 115.9(4) . . ?
O6 C24 O5 124.4(4) . . ?
O6 C24 C25 118.3(4) . . ?
O5 C24 C25 117.3(4) . . ?
C26 C25 C27 118.7(4) . . ?
C26 C25 C24 120.1(4) . . ?
C27 C25 C24 121.2(4) . . ?
C27 C26 C25 120.4(4) 2_775 . ?
C26 C27 C25 120.9(4) 2_775 . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_a_sq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1897808'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 downloaded from the CCDC.
;

_vrf_PLAT026_a_sq                
;
PROBLEM:  Ratio Observed / Unique Reflections (too) Low ..        29% Check 
RESPONSE: Crystal weakly diffracting
;

_vrf_PLAT420_a_sq                
;
PROBLEM:  D-H Without Acceptor       O1W      --H12      .     Please Check 
          D-H Without Acceptor       O2W      --H22      .     Please Check 
RESPONSE: No acceptor
;

_vrf_PLAT910_a_sq                
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         18 Note 
RESPONSE: Noted
;

_vrf_RINTA01_a_sq                
;
PROBLEM:  The value of Rint is greater than 0.12
RESPONSE: Crystal weakly diffracting
;

_vrf_PLAT869_a_sq                
;
PROBLEM:  Related to the Use of SQUEEZE Suppressed           ! Info    
RESPONSE: Squeeze used to remove spurious peaks
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd2 (H2 O)2 (C15 H20 N4) (C8 H4 O4)2'
_chemical_formula_sum            'C31 H32 Cd2 N4 O10'
_chemical_formula_weight         845.40

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.066(3)
_cell_length_b                   14.043(3)
_cell_length_c                   14.727(4)
_cell_angle_alpha                79.56(2)
_cell_angle_beta                 70.43(2)
_cell_angle_gamma                83.78(2)
_cell_volume                     2500.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1564
_cell_measurement_theta_min      2.9718
_cell_measurement_theta_max      27.5602

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            15334
_diffrn_reflns_av_unetI/netI     0.2524
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11364
_reflns_number_gt                3298
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0747P)²] 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         11364
_refine_ls_number_parameters     424
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2627
_refine_ls_wR_factor_gt          0.2017
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27253(7) 0.33634(5) 0.43702(6) 0.0679(3) Uani 1 1 d . . . . .
Cd2 Cd 0.81357(6) 0.83071(5) 0.18946(5) 0.0644(3) Uani 1 1 d . . . . .
O1 O 0.3975(6) 0.2634(5) 0.5283(5) 0.074(2) Uani 1 1 d . . . . .
O2 O 0.4091(6) 0.2161(5) 0.3871(5) 0.076(2) Uani 1 1 d . . . . .
O3 O 0.6909(6) -0.0333(5) 0.2520(5) 0.078(2) Uani 1 1 d . . . . .
O4 O 0.7900(7) -0.1110(5) 0.3406(5) 0.088(3) Uani 1 1 d . . . . .
O5 O 0.2551(8) 0.3399(6) 0.2735(7) 0.119(4) Uani 1 1 d . . . . .
O6 O 0.1474(7) 0.4260(6) 0.3719(6) 0.089(3) Uani 1 1 d . . . . .
O7 O -0.0796(6) 0.6960(5) 0.2496(5) 0.079(2) Uani 1 1 d . . . . .
O8 O -0.0813(7) 0.7081(5) 0.0982(6) 0.094(3) Uani 1 1 d . . . . .
O1W O 0.1857(6) 0.4130(5) 0.5728(5) 0.087(3) Uani 1 1 d . . . . .
H11 H 0.1569 0.3729 0.6225 0.131 Uiso 1 1 d R U . . .
H12 H 0.1395 0.4539 0.5584 0.131 Uiso 1 1 d R U . . .
O2W O 0.1474(7) 0.2160(5) 0.5111(6) 0.095(3) Uani 1 1 d . . . . .
H21 H 0.1645 0.1817 0.5573 0.142 Uiso 1 1 d R U . . .
H22 H 0.0846 0.2415 0.5330 0.142 Uiso 1 1 d R U . . .
N1 N 0.3971(6) 0.4565(5) 0.3708(6) 0.062(2) Uani 1 1 d . . . . .
N2 N 0.6584(6) 0.7376(6) 0.2548(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.6302 0.7448 0.3166 0.071 Uiso 1 1 calc R U . . .
N3 N 0.7254(9) 0.8697(7) 0.0675(7) 0.092(3) Uani 1 1 d . . . . .
H3 H 0.6990 0.9300 0.0682 0.111 Uiso 1 1 calc R U . . .
N4 N 1.0438(7) 1.0642(6) -0.1343(5) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.4745(10) 0.4514(9) 0.2803(10) 0.119(5) Uani 1 1 d . . . . .
H1 H 0.4672 0.4076 0.2427 0.142 Uiso 1 1 calc R U . . .
C2 C 0.5583(9) 0.5072(9) 0.2462(9) 0.113(5) Uani 1 1 d . . . . .
H2A H 0.6083 0.5008 0.1852 0.136 Uiso 1 1 calc R U . . .
C3 C 0.5753(9) 0.5740(6) 0.2960(8) 0.067(3) Uani 1 1 d . . . . .
C4 C 0.5002(10) 0.5784(8) 0.3831(9) 0.096(4) Uani 1 1 d . . . . .
H4 H 0.5062 0.6219 0.4214 0.116 Uiso 1 1 calc R U . . .
C5 C 0.4164(10) 0.5205(7) 0.4156(9) 0.082(4) Uani 1 1 d . . . . .
H5 H 0.3668 0.5267 0.4768 0.098 Uiso 1 1 calc R U . . .
C6 C 0.6737(9) 0.6337(6) 0.2528(8) 0.079(3) Uani 1 1 d . . . . .
H6A H 0.7254 0.6078 0.2865 0.095 Uiso 1 1 calc R U . . .
H6B H 0.7070 0.6242 0.1853 0.095 Uiso 1 1 calc R U . . .
C7 C 0.5795(11) 0.7852(10) 0.2062(10) 0.105(5) Uani 1 1 d . . . . .
H7A H 0.5192 0.7437 0.2221 0.126 Uiso 1 1 calc R U . . .
H7B H 0.5508 0.8457 0.2304 0.126 Uiso 1 1 calc R U . . .
C8 C 0.6304(12) 0.8049(10) 0.0991(9) 0.096(4) Uani 1 1 d . . . . .
H8 H 0.6562 0.7431 0.0750 0.115 Uiso 1 1 calc R U . . .
C9 C 0.5350(14) 0.8516(14) 0.0580(12) 0.182(9) Uani 1 1 d . . . . .
H9A H 0.5630 0.8662 -0.0118 0.274 Uiso 1 1 calc R U . . .
H9B H 0.4786 0.8065 0.0766 0.274 Uiso 1 1 calc R U . . .
H9C H 0.5058 0.9101 0.0845 0.274 Uiso 1 1 calc R U . . .
C10 C 0.7883(11) 0.8596(8) -0.0330(7) 0.097(4) Uani 1 1 d . . . . .
H10A H 0.7417 0.8732 -0.0735 0.116 Uiso 1 1 calc R U . . .
H10B H 0.8194 0.7939 -0.0364 0.116 Uiso 1 1 calc R U . . .
C11 C 0.8763(10) 0.9296(8) -0.0678(5) 0.068(3) Uani 1 1 d . . . . .
C12 C 0.8545(12) 1.0325(11) -0.0813(10) 0.119(6) Uani 1 1 d . . . . .
H12A H 0.7832 1.0582 -0.0664 0.143 Uiso 1 1 calc R U . . .
C13 C 0.9417(11) 1.0940(9) -0.1171(10) 0.106(5) Uani 1 1 d . . . . .
H13 H 0.9258 1.1602 -0.1296 0.127 Uiso 1 1 calc R U . . .
C14 C 0.9785(13) 0.8979(9) -0.0901(9) 0.106(5) Uani 1 1 d . . . . .
H14 H 0.9965 0.8317 -0.0849 0.127 Uiso 1 1 calc R U . . .
C15 C 1.0603(11) 0.9643(8) -0.1217(8) 0.086(4) Uani 1 1 d . . . . .
H15 H 1.1318 0.9393 -0.1353 0.104 Uiso 1 1 calc R U . . .
C16 C 0.4421(7) 0.2124(5) 0.4622(8) 0.067(3) Uani 1 1 d . . . . .
C17 C 0.5351(6) 0.1449(4) 0.4684(6) 0.056(3) Uani 1 1 d . . . . .
C18 C 0.5843(6) 0.0827(5) 0.3990(6) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.5568 0.0848 0.3481 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6707(7) 0.0192(6) 0.4026(8) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.7095(9) 0.0179(7) 0.4798(8) 0.081(4) Uani 1 1 d . . . . .
H20 H 0.7679 -0.0241 0.4854 0.097 Uiso 1 1 calc R U . . .
C21 C 0.6629(9) 0.0775(8) 0.5472(9) 0.101(5) Uani 1 1 d . . . . .
H21A H 0.6902 0.0753 0.5984 0.121 Uiso 1 1 calc R U . . .
C22 C 0.5753(8) 0.1420(7) 0.5420(7) 0.083(4) Uani 1 1 d . . . . .
H22A H 0.5450 0.1825 0.5888 0.100 Uiso 1 1 calc R U . . .
C23 C 0.7212(6) -0.0468(6) 0.3262(8) 0.074(3) Uani 1 1 d . . . . .
C24 C 0.1844(7) 0.4031(6) 0.2914(10) 0.079(4) Uani 1 1 d . . . . .
C25 C 0.1438(6) 0.4542(6) 0.2069(9) 0.097(5) Uani 1 1 d . . . . .
C26 C 0.0702(5) 0.5325(5) 0.2233(7) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.0469 0.5533 0.2838 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0314(7) 0.5798(6) 0.1506(8) 0.086(4) Uani 1 1 d . . . . .
C28 C 0.0700(10) 0.5470(9) 0.0573(11) 0.171(9) Uani 1 1 d . . . . .
H28 H 0.0447 0.5793 0.0073 0.205 Uiso 1 1 calc R U . . .
C29 C 0.1415(12) 0.4712(10) 0.0408(12) 0.205(12) Uani 1 1 d . . . . .
H29 H 0.1650 0.4514 -0.0202 0.246 Uiso 1 1 calc R U . . .
C30 C 0.1804(9) 0.4223(9) 0.1130(11) 0.153(8) Uani 1 1 d . . . . .
H30 H 0.2296 0.3694 0.1015 0.184 Uiso 1 1 calc R U . . .
C31 C -0.0507(6) 0.6694(6) 0.1677(9) 0.070(3) Uani 1 1 d . . . . .


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 O6 2.312(7) . ?
Cd1 N1 2.320(9) . ?
Cd1 O1W 2.333(7) . ?
Cd1 O2W 2.335(8) . ?
Cd1 O2 2.344(6) . ?
Cd1 O1 2.476(7) . ?
Cd1 O5 2.484(9) . ?
Cd2 N4 2.337(9) 2_775 ?
Cd2 N2 2.357(8) . ?
Cd2 O8 2.398(6) 1_655 ?
Cd2 N3 2.397(10) . ?
Cd2 O4 2.421(8) 1_565 ?
Cd2 O7 2.441(6) 1_655 ?
Cd2 O3 2.460(6) 1_565 ?
Cd2 C31 2.719(10) 1_655 ?
O1 C16 1.258(11) . ?
O2 C16 1.305(12) . ?
O3 C23 1.258(12) . ?
O3 Cd2 2.460(6) 1_545 ?
O4 C23 1.246(11) . ?
O4 Cd2 2.421(8) 1_545 ?
O5 C24 1.206(12) . ?
O6 C24 1.209(13) . ?
O7 C31 1.252(12) . ?
O7 Cd2 2.441(6) 1_455 ?
O8 C31 1.236(12) . ?
O8 Cd2 2.398(6) 1_455 ?
N1 C5 1.296(13) . ?
N1 C1 1.386(14) . ?
N2 C6 1.456(11) . ?
N2 C7 1.482(13) . ?
N3 C10 1.457(13) . ?
N3 C8 1.513(16) . ?
N4 C13 1.308(14) . ?
N4 C15 1.384(13) . ?
N4 Cd2 2.336(9) 2_775 ?
C1 C2 1.319(17) . ?
C2 C3 1.368(16) . ?
C3 C4 1.336(15) . ?
C3 C6 1.501(14) . ?
C4 C5 1.337(16) . ?
C7 C8 1.478(16) . ?
C8 C9 1.593(18) . ?
C10 C11 1.489(15) . ?
C11 C14 1.311(16) . ?
C11 C12 1.433(17) . ?
C12 C13 1.402(19) . ?
C14 C15 1.397(17) . ?
C16 C17 1.476(12) . ?
C17 C22 1.346(13) . ?
C17 C18 1.407(11) . ?
C18 C19 1.369(12) . ?
C19 C20 1.388(14) . ?
C19 C23 1.519(14) . ?
C20 C21 1.357(14) . ?
C21 C22 1.395(14) . ?
C24 C25 1.543(16) . ?
C25 C26 1.380(12) . ?
C25 C30 1.441(16) . ?
C26 C27 1.369(13) . ?
C27 C28 1.438(16) . ?
C27 C31 1.561(13) . ?
C28 C29 1.339(16) . ?
C29 C30 1.371(18) . ?

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
O6 Cd1 N1 91.9(3) . . ?
O6 Cd1 O1W 84.9(3) . . ?
N1 Cd1 O1W 91.2(3) . . ?
O6 Cd1 O2W 89.5(3) . . ?
N1 Cd1 O2W 177.2(3) . . ?
O1W Cd1 O2W 86.6(3) . . ?
O6 Cd1 O2 135.1(3) . . ?
N1 Cd1 O2 91.2(3) . . ?
O1W Cd1 O2 139.8(3) . . ?
O2W Cd1 O2 89.5(3) . . ?
O6 Cd1 O1 169.0(3) . . ?
N1 Cd1 O1 84.7(2) . . ?
O1W Cd1 O1 84.8(2) . . ?
O2W Cd1 O1 93.4(3) . . ?
O2 Cd1 O1 55.5(2) . . ?
O6 Cd1 O5 52.0(3) . . ?
N1 Cd1 O5 89.6(3) . . ?
O1W Cd1 O5 136.8(3) . . ?
O2W Cd1 O5 93.2(3) . . ?
O2 Cd1 O5 83.3(3) . . ?
O1 Cd1 O5 138.2(2) . . ?
N4 Cd2 N2 173.8(3) 2_775 . ?
N4 Cd2 O8 93.4(3) 2_775 1_655 ?
N2 Cd2 O8 92.7(3) . 1_655 ?
N4 Cd2 N3 103.7(3) 2_775 . ?
N2 Cd2 N3 76.7(3) . . ?
O8 Cd2 N3 87.0(3) 1_655 . ?
N4 Cd2 O4 81.0(3) 2_775 1_565 ?
N2 Cd2 O4 94.4(3) . 1_565 ?
O8 Cd2 O4 138.9(3) 1_655 1_565 ?
N3 Cd2 O4 134.0(3) . 1_565 ?
N4 Cd2 O7 93.8(3) 2_775 1_655 ?
N2 Cd2 O7 89.8(3) . 1_655 ?
O8 Cd2 O7 54.4(3) 1_655 1_655 ?
N3 Cd2 O7 138.7(3) . 1_655 ?
O4 Cd2 O7 85.2(3) 1_565 1_655 ?
N4 Cd2 O3 88.1(3) 2_775 1_565 ?
N2 Cd2 O3 85.9(3) . 1_565 ?
O8 Cd2 O3 167.3(3) 1_655 1_565 ?
N3 Cd2 O3 80.4(3) . 1_565 ?
O4 Cd2 O3 53.8(2) 1_565 1_565 ?
O7 Cd2 O3 138.1(3) 1_655 1_565 ?
C16 O1 Cd1 88.6(7) . . ?
C16 O2 Cd1 93.4(5) . . ?
C23 O3 Cd2 90.1(6) . 1_545 ?
C23 O4 Cd2 92.2(7) . 1_545 ?
C24 O5 Cd1 88.7(8) . . ?
C24 O6 Cd1 97.0(7) . . ?
C31 O7 Cd2 88.7(6) . 1_455 ?
C31 O8 Cd2 91.1(6) . 1_455 ?
C5 N1 C1 113.2(11) . . ?
C5 N1 Cd1 127.0(8) . . ?
C1 N1 Cd1 118.7(8) . . ?
C6 N2 C7 112.7(9) . . ?
C6 N2 Cd2 117.9(6) . . ?
C7 N2 Cd2 106.1(7) . . ?
C10 N3 C8 107.6(10) . . ?
C10 N3 Cd2 118.7(8) . . ?
C8 N3 Cd2 106.7(7) . . ?
C13 N4 C15 113.8(11) . . ?
C13 N4 Cd2 123.3(8) . 2_775 ?
C15 N4 Cd2 122.8(8) . 2_775 ?
C2 C1 N1 121.5(13) . . ?
C1 C2 C3 123.3(13) . . ?
C4 C3 C2 114.6(12) . . ?
C4 C3 C6 125.3(11) . . ?
C2 C3 C6 120.1(11) . . ?
C5 C4 C3 120.5(12) . . ?
N1 C5 C4 126.9(12) . . ?
N2 C6 C3 118.0(8) . . ?
C8 C7 N2 111.5(11) . . ?
C7 C8 N3 113.0(12) . . ?
C7 C8 C9 105.3(12) . . ?
N3 C8 C9 112.4(12) . . ?
N3 C10 C11 108.1(7) . . ?
C14 C11 C12 117.3(12) . . ?
C14 C11 C10 120.2(12) . . ?
C12 C11 C10 122.5(11) . . ?
C13 C12 C11 119.4(12) . . ?
N4 C13 C12 124.3(11) . . ?
C11 C14 C15 119.6(12) . . ?
N4 C15 C14 125.4(12) . . ?
O1 C16 O2 122.5(9) . . ?
O1 C16 C17 119.7(11) . . ?
O2 C16 C17 117.7(9) . . ?
O1 C16 Cd1 64.2(5) . . ?
O2 C16 Cd1 58.3(4) . . ?
C22 C17 C18 118.3(9) . . ?
C22 C17 C16 119.8(9) . . ?
C18 C17 C16 122.0(10) . . ?
C19 C18 C17 123.5(10) . . ?
C18 C19 C20 116.6(10) . . ?
C18 C19 C23 121.7(11) . . ?
C20 C19 C23 121.7(9) . . ?
C21 C20 C19 120.6(10) . . ?
C20 C21 C22 121.9(12) . . ?
C17 C22 C21 119.2(10) . . ?
O4 C23 O3 123.8(10) . . ?
O4 C23 C19 118.1(11) . . ?
O3 C23 C19 118.0(9) . . ?
O5 C24 O6 121.5(12) . . ?
O5 C24 C25 117.1(12) . . ?
O6 C24 C25 121.4(10) . . ?
O5 C24 Cd1 65.1(7) . . ?
O6 C24 Cd1 56.9(6) . . ?
C25 C24 Cd1 171.7(3) . . ?
C26 C25 C30 119.9(10) . . ?
C26 C25 C24 118.1(10) . . ?
C30 C25 C24 122.0(10) . . ?
C27 C26 C25 120.2(9) . . ?
C26 C27 C28 118.8(9) . . ?
C26 C27 C31 120.7(9) . . ?
C28 C27 C31 120.5(10) . . ?
C29 C28 C27 121.4(13) . . ?
C28 C29 C30 120.6(14) . . ?
C29 C30 C25 119.1(11) . . ?
O8 C31 O7 125.6(10) . . ?
O8 C31 C27 116.6(9) . . ?
O7 C31 C27 117.8(10) . . ?

_refine_diff_density_max         1.186
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_d8945
_database_code_depnum_ccdc_archive 'CCDC 1897811'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 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         '[Cd2 Cl2 (C15 H20 N4)2 (C8 H4 O4)]'
_chemical_formula_sum            'C38 H44 Cd2 Cl2 N8 O4'
_chemical_formula_weight         972.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   13.3805(5)
_cell_length_b                   14.9945(7)
_cell_length_c                   10.0968(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.126(5)
_cell_angle_gamma                90
_cell_volume                     2014.19(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2438
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      28.3940

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.238
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            8361
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         30.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5062
_reflns_number_gt                3814
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0405P)²+1.2668P] 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         5062
_refine_ls_number_parameters     244
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.81460(2) 0.48106(2) 0.17548(3) 0.03183(11) Uani 1 1 d . . . . .
Cl1 Cl 0.93548(9) 0.60136(8) 0.13151(12) 0.0467(3) Uani 1 1 d . . . . .
O1 O 0.6659(2) 0.4238(2) 0.2557(3) 0.0487(9) Uani 1 1 d . . . . .
O2 O 0.7277(2) 0.5496(2) 0.3420(3) 0.0456(8) Uani 1 1 d . . . . .
N1 N 0.4602(3) 0.6411(4) 0.0714(5) 0.0680(14) Uani 1 1 d . . . . .
N2 N 0.7244(3) 0.4988(3) -0.0422(4) 0.0390(9) Uani 1 1 d . . . . .
H2 H 0.668733 0.467254 -0.044535 0.047 Uiso 1 1 calc R U . . .
N3 N 0.8718(3) 0.3610(2) 0.0441(3) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.933048 0.375826 0.028200 0.039 Uiso 1 1 calc R U . . .
N4 N 0.9137(3) 0.0888(2) -0.1453(3) 0.0344(8) Uani 1 1 d . . . . .
C1 C 0.4960(5) 0.6886(4) 0.1773(6) 0.0670(16) Uani 1 1 d . . . . .
H1 H 0.451173 0.708117 0.235378 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5941(5) 0.7101(3) 0.2050(5) 0.0601(14) Uani 1 1 d . . . . .
H2A H 0.615564 0.744381 0.279361 0.072 Uiso 1 1 calc R U . . .
C3 C 0.6621(4) 0.6803(3) 0.1210(5) 0.0552(13) Uani 1 1 d . . . . .
H3A H 0.730155 0.693470 0.138635 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6273(4) 0.6307(3) 0.0105(5) 0.0437(11) Uani 1 1 d . . . . .
C5 C 0.5260(4) 0.6141(4) -0.0091(5) 0.0588(14) Uani 1 1 d . . . . .
H5 H 0.501879 0.581583 -0.084239 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6965(4) 0.5908(3) -0.0804(5) 0.0529(13) Uani 1 1 d . . . . .
H6A H 0.663902 0.591290 -0.170907 0.063 Uiso 1 1 calc R U . . .
H6B H 0.756798 0.626912 -0.078007 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7895(4) 0.4565(3) -0.1341(4) 0.0431(11) Uani 1 1 d . . . . .
H7 H 0.853078 0.489443 -0.128207 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7453(4) 0.4551(4) -0.2792(5) 0.0659(16) Uani 1 1 d . . . . .
H8A H 0.791818 0.426815 -0.332031 0.099 Uiso 1 1 calc R U . . .
H8B H 0.683253 0.422465 -0.287368 0.099 Uiso 1 1 calc R U . . .
H8C H 0.733057 0.515095 -0.309936 0.099 Uiso 1 1 calc R U . . .
C9 C 0.8115(3) 0.3626(3) -0.0856(4) 0.0412(11) Uani 1 1 d . . . . .
H9A H 0.748624 0.331645 -0.078840 0.049 Uiso 1 1 calc R U . . .
H9B H 0.847197 0.331176 -0.150106 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8809(4) 0.2714(3) 0.1046(4) 0.0417(11) Uani 1 1 d . . . . .
H10A H 0.814259 0.250870 0.119392 0.050 Uiso 1 1 calc R U . . .
H10B H 0.919906 0.276267 0.190924 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9290(3) 0.2019(3) 0.0241(4) 0.0359(10) Uani 1 1 d . . . . .
C12 C 1.0317(4) 0.1883(3) 0.0410(4) 0.0462(11) Uani 1 1 d . . . . .
H12 H 1.072159 0.222103 0.102635 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0739(4) 0.1244(3) -0.0338(5) 0.0513(12) Uani 1 1 d . . . . .
H13 H 1.142826 0.113977 -0.022297 0.062 Uiso 1 1 calc R U . . .
C14 C 1.0130(3) 0.0765(3) -0.1253(4) 0.0418(11) Uani 1 1 d . . . . .
H14 H 1.041975 0.033541 -0.175612 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8740(3) 0.1499(3) -0.0690(4) 0.0343(9) Uani 1 1 d . . . . .
H15 H 0.804590 0.157567 -0.079902 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6634(3) 0.4894(3) 0.3334(4) 0.0359(10) Uani 1 1 d . . . . .
C17 C 0.5639(3) 0.5702(3) 0.4929(4) 0.0350(10) Uani 1 1 d D . . . .
H17 H 0.607433 0.618184 0.488602 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5779(3) 0.4954(3) 0.4199(4) 0.0318(9) Uani 1 1 d D . . . .
C19 C 0.5132(3) 0.4238(3) 0.4273(4) 0.0403(11) Uani 1 1 d D . . . .
H19 H 0.521739 0.372065 0.378907 0.048 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 N4 2.370(3) 4_566 ?
Cd1 O2 2.378(3) . ?
Cd1 O1 2.386(3) . ?
Cd1 N2 2.406(4) . ?
Cd1 N3 2.409(3) . ?
Cd1 Cl1 2.4942(11) . ?
Cd1 C16 2.709(4) . ?
O1 C16 1.261(5) . ?
O2 C16 1.243(6) . ?
N1 C5 1.324(6) . ?
N1 C1 1.331(7) . ?
N2 C6 1.471(6) . ?
N2 C7 1.481(5) . ?
N3 C9 1.463(5) . ?
N3 C10 1.475(5) . ?
N4 C14 1.335(5) . ?
N4 C15 1.344(5) . ?
C1 C2 1.351(8) . ?
C2 C3 1.382(7) . ?
C3 C4 1.380(7) . ?
C4 C5 1.371(7) . ?
C4 C6 1.496(6) . ?
C7 C9 1.510(6) . ?
C7 C8 1.520(6) . ?
C10 C11 1.507(6) . ?
C11 C15 1.374(6) . ?
C11 C12 1.381(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.369(6) . ?
C16 C18 1.514(5) . ?
C17 C18 1.366(5) . ?
C17 C19 1.378(5) 3_666 ?
C18 C19 1.387(5) . ?

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
N4 Cd1 O2 85.83(11) 4_566 . ?
N4 Cd1 O1 90.05(12) 4_566 . ?
O2 Cd1 O1 55.04(11) . . ?
N4 Cd1 N2 158.62(12) 4_566 . ?
O2 Cd1 N2 111.26(12) . . ?
O1 Cd1 N2 89.68(12) . . ?
N4 Cd1 N3 84.58(11) 4_566 . ?
O2 Cd1 N3 157.02(12) . . ?
O1 Cd1 N3 104.10(11) . . ?
N2 Cd1 N3 74.77(11) . . ?
N4 Cd1 Cl1 97.75(9) 4_566 . ?
O2 Cd1 Cl1 100.87(9) . . ?
O1 Cd1 Cl1 154.22(9) . . ?
N2 Cd1 Cl1 91.68(10) . . ?
N3 Cd1 Cl1 101.08(8) . . ?
N4 Cd1 C16 87.88(12) 4_566 . ?
O2 Cd1 C16 27.31(13) . . ?
O1 Cd1 C16 27.74(12) . . ?
N2 Cd1 C16 101.49(12) . . ?
N3 Cd1 C16 131.29(13) . . ?
Cl1 Cd1 C16 127.62(11) . . ?
C16 O1 Cd1 90.5(3) . . ?
C16 O2 Cd1 91.3(3) . . ?
C5 N1 C1 116.8(5) . . ?
C6 N2 C7 112.7(4) . . ?
C6 N2 Cd1 115.6(3) . . ?
C7 N2 Cd1 104.7(3) . . ?
C9 N3 C10 113.5(3) . . ?
C9 N3 Cd1 107.6(2) . . ?
C10 N3 Cd1 118.0(2) . . ?
C14 N4 C15 117.1(4) . . ?
C14 N4 Cd1 121.4(3) . 4_565 ?
C15 N4 Cd1 121.1(3) . 4_565 ?
N1 C1 C2 123.5(5) . . ?
C1 C2 C3 119.0(5) . . ?
C4 C3 C2 118.8(5) . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 C6 120.4(5) . . ?
C3 C4 C6 122.2(5) . . ?
N1 C5 C4 124.6(5) . . ?
N2 C6 C4 111.8(4) . . ?
N2 C7 C9 107.6(4) . . ?
N2 C7 C8 114.6(4) . . ?
C9 C7 C8 110.0(4) . . ?
N3 C9 C7 112.1(4) . . ?
N3 C10 C11 115.3(3) . . ?
C15 C11 C12 117.1(4) . . ?
C15 C11 C10 122.1(4) . . ?
C12 C11 C10 120.8(4) . . ?
C13 C12 C11 119.7(5) . . ?
C14 C13 C12 119.0(4) . . ?
N4 C14 C13 122.8(4) . . ?
N4 C15 C11 124.3(4) . . ?
O2 C16 O1 123.1(4) . . ?
O2 C16 C18 118.4(4) . . ?
O1 C16 C18 118.5(4) . . ?
O2 C16 Cd1 61.4(2) . . ?
O1 C16 Cd1 61.7(2) . . ?
C18 C16 Cd1 178.9(3) . . ?
C18 C17 C19 121.6(4) . 3_666 ?
C17 C18 C19 118.9(3) . . ?
C17 C18 C16 121.0(4) . . ?
C19 C18 C16 120.0(4) . . ?
C17 C19 C18 119.4(4) 3_666 . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_d10040
_database_code_depnum_ccdc_archive 'CCDC 1897814'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 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         'Cd (C15 H20 N4) (C8 H4 O4), (H2 O)'
_chemical_formula_sum            'C23 H26 Cd N4 O5'
_chemical_formula_weight         550.88

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2947(10)
_cell_length_b                   18.4510(10)
_cell_length_c                   11.4731(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.575(11)
_cell_angle_gamma                90
_cell_volume                     2342.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2149
_cell_measurement_theta_min      3.6780
_cell_measurement_theta_max      26.6960

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            10009
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         30.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5888
_reflns_number_gt                3301
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0626P)²] 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         5888
_refine_ls_number_parameters     307
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.049
_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 0.64797(4) 0.78373(2) 0.34882(4) 0.04900(18) Uani 1 1 d D . . . .
O1 O 0.7373(5) 0.9023(3) 0.3338(5) 0.0816(15) Uani 1 1 d . . . . .
O2 O 0.8283(4) 0.8309(2) 0.4766(5) 0.0793(15) Uani 1 1 d . . . . .
O3 O 0.5693(4) 0.6753(2) 0.3841(4) 0.0760(15) Uani 1 1 d . . . . .
O4 O 0.7256(4) 0.6037(3) 0.3778(5) 0.0811(15) Uani 1 1 d . . . . .
O1W O 0.8931(8) 0.4977(4) 0.3527(9) 0.217(5) Uani 1 1 d . . . . .
H11 H 0.857628 0.469454 0.299474 0.325 Uiso 1 1 d R U . . .
H12 H 0.844439 0.530484 0.362434 0.325 Uiso 1 1 d R U . . .
N2 N 0.5290(7) 0.7790(5) 0.1572(7) 0.058(2) Uani 0.5 1 d D U P A 1
H2 H 0.486128 0.739412 0.159898 0.069 Uiso 0.5 1 calc R U P A 1
N3 N 0.7705(11) 0.7224(9) 0.2408(11) 0.048(3) Uani 0.5 1 d D U P A 1
H3 H 0.790356 0.681026 0.277794 0.058 Uiso 0.5 1 calc R U P A 1
N1 N 0.1971(14) 0.8053(9) 0.2937(13) 0.127(5) Uani 0.5 1 d G U P A 1
C1 C 0.1868(13) 0.8746(10) 0.3379(11) 0.126(4) Uani 0.5 1 d G U P A 1
H1 H 0.132614 0.883574 0.387434 0.151 Uiso 0.5 1 calc R U P A 1
C2 C 0.2574(14) 0.9306(8) 0.3080(11) 0.107(5) Uani 0.5 1 d G U P A 1
H2A H 0.250522 0.977053 0.337520 0.129 Uiso 0.5 1 calc R U P A 1
C3 C 0.3384(12) 0.9173(6) 0.2339(11) 0.091(4) Uani 0.5 1 d DG U P A 1
H3A H 0.385687 0.954773 0.213845 0.109 Uiso 0.5 1 calc R U P A 1
C4 C 0.3488(9) 0.8479(6) 0.1897(8) 0.073(3) Uani 0.5 1 d DG U P A 1
C5 C 0.2781(13) 0.7919(6) 0.2196(11) 0.103(5) Uani 0.5 1 d DG U P A 1
H5 H 0.285039 0.745533 0.189995 0.123 Uiso 0.5 1 calc R U P A 1
C6 C 0.4351(11) 0.8332(7) 0.1094(12) 0.083(4) Uani 0.5 1 d D U P A 1
H6A H 0.389913 0.816243 0.033380 0.099 Uiso 0.5 1 calc R U P A 1
H6B H 0.474335 0.878260 0.095466 0.099 Uiso 0.5 1 calc R U P A 1
C7 C 0.5989(11) 0.7608(7) 0.0661(11) 0.087(4) Uani 0.5 1 d D U P A 1
H7 H 0.548199 0.743752 -0.008369 0.104 Uiso 0.5 1 calc R U P A 1
C8 C 0.6762(16) 0.8228(8) 0.0486(15) 0.126(6) Uani 0.5 1 d D U P A 1
H8A H 0.721764 0.810799 -0.010951 0.189 Uiso 0.5 1 calc R U P A 1
H8B H 0.626517 0.864346 0.023302 0.189 Uiso 0.5 1 calc R U P A 1
H8C H 0.730699 0.833589 0.122163 0.189 Uiso 0.5 1 calc R U P A 1
C9 C 0.6888(12) 0.7042(7) 0.1252(12) 0.089(4) Uani 0.5 1 d D U P A 1
H9A H 0.643428 0.661214 0.137678 0.106 Uiso 0.5 1 calc R U P A 1
H9B H 0.739206 0.691165 0.069203 0.106 Uiso 0.5 1 calc R U P A 1
C10 C 0.8836(13) 0.7533(8) 0.2144(16) 0.057(3) Uani 0.5 1 d D U P A 1
H10A H 0.934567 0.769190 0.288364 0.069 Uiso 0.5 1 calc R U P A 1
H10B H 0.863518 0.795575 0.164148 0.069 Uiso 0.5 1 calc R U P A 1
C11 C 0.9536(10) 0.7013(6) 0.1541(11) 0.074(2) Uani 0.5 1 d DG U P A 1
C12 C 0.9921(16) 0.7224(7) 0.0514(14) 0.056(2) Uani 0.5 1 d DG U P A 1
H12A H 0.974267 0.768661 0.020546 0.067 Uiso 0.5 1 calc R U P A 1
N4 N 1.0571(18) 0.6745(9) -0.0050(13) 0.0706(17) Uani 0.5 1 d G U P A 1
C13 C 1.0837(13) 0.6054(8) 0.0411(12) 0.091(4) Uani 0.5 1 d G U P A 1
H13 H 1.127188 0.573336 0.003370 0.109 Uiso 0.5 1 calc R U P A 1
C14 C 1.0453(11) 0.5843(7) 0.1438(11) 0.094(4) Uani 0.5 1 d G U P A 1
H14 H 1.063068 0.538026 0.174663 0.113 Uiso 0.5 1 calc R U P A 1
C15 C 0.9802(10) 0.6322(6) 0.2002(10) 0.085(4) Uani 0.5 1 d DG U P A 1
H15 H 0.954546 0.618034 0.268899 0.102 Uiso 0.5 1 calc R U P A 1
N2' N 0.5431(7) 0.8280(5) 0.1649(7) 0.058(2) Uani 0.5 1 d D . P A 2
H2' H 0.536090 0.874884 0.175724 0.069 Uiso 0.5 1 calc R U P A 2
N3' N 0.7553(11) 0.7364(9) 0.2128(9) 0.048(3) Uani 0.5 1 d D . P A 2
H3' H 0.743540 0.689963 0.223497 0.058 Uiso 0.5 1 calc R U P A 2
N1' N 0.2093(15) 0.8126(9) 0.3474(11) 0.127(5) Uani 0.5 1 d G . P A 2
C1' C 0.1742(13) 0.8849(10) 0.3370(11) 0.126(4) Uani 0.5 1 d G . P A 2
H1' H 0.121244 0.902946 0.382378 0.151 Uiso 0.5 1 calc R U P A 2
C2' C 0.2182(14) 0.9302(7) 0.2587(12) 0.107(5) Uani 0.5 1 d G . P A 2
H2'A H 0.194725 0.978604 0.251763 0.129 Uiso 0.5 1 calc R U P A 2
C3' C 0.2974(11) 0.9033(6) 0.1909(10) 0.091(4) Uani 0.5 1 d DG . P A 2
H3'A H 0.326856 0.933598 0.138535 0.109 Uiso 0.5 1 calc R U P A 2
C4' C 0.3325(8) 0.8310(6) 0.2013(9) 0.073(3) Uani 0.5 1 d DG . P A 2
C5' C 0.2885(13) 0.7856(6) 0.2796(11) 0.103(5) Uani 0.5 1 d DG . P A 2
H5' H 0.312026 0.737274 0.286537 0.123 Uiso 0.5 1 calc R U P A 2
C6' C 0.4168(10) 0.8012(8) 0.1285(13) 0.083(4) Uani 0.5 1 d D . P A 2
H6'A H 0.417112 0.748715 0.134418 0.099 Uiso 0.5 1 calc R U P A 2
H6'B H 0.386774 0.813778 0.045767 0.099 Uiso 0.5 1 calc R U P A 2
C7' C 0.6332(12) 0.8212(7) 0.0894(10) 0.087(4) Uani 0.5 1 d D . P A 2
H7' H 0.702591 0.852141 0.121803 0.104 Uiso 0.5 1 calc R U P A 2
C8' C 0.5841(16) 0.8435(9) -0.0309(9) 0.126(6) Uani 0.5 1 d D . P A 2
H8'A H 0.558728 0.893178 -0.031130 0.189 Uiso 0.5 1 calc R U P A 2
H8'B H 0.644876 0.838717 -0.078115 0.189 Uiso 0.5 1 calc R U P A 2
H8'C H 0.516101 0.813530 -0.063488 0.189 Uiso 0.5 1 calc R U P A 2
C9' C 0.6732(14) 0.7459(7) 0.0942(11) 0.089(4) Uani 0.5 1 d D . P A 2
H9'A H 0.715887 0.735863 0.030631 0.106 Uiso 0.5 1 calc R U P A 2
H9'B H 0.604550 0.713417 0.086373 0.106 Uiso 0.5 1 calc R U P A 2
C10' C 0.8902(12) 0.7371(8) 0.2383(15) 0.057(3) Uani 0.5 1 d D . P A 2
H10C H 0.919576 0.721581 0.319784 0.069 Uiso 0.5 1 calc R U P A 2
H10D H 0.917899 0.786362 0.231104 0.069 Uiso 0.5 1 calc R U P A 2
C11' C 0.9429(9) 0.6890(6) 0.1566(11) 0.074(2) Uani 0.5 1 d DG . P A 2
C12' C 1.0023(15) 0.7196(7) 0.0736(14) 0.056(2) Uani 0.5 1 d DG . P A 2
H12' H 1.009216 0.769653 0.068907 0.067 Uiso 0.5 1 calc R U P A 2
N4' N 1.0514(17) 0.6752(9) -0.0025(14) 0.0706(17) Uani 0.5 1 d G . P A 2
C13' C 1.0411(13) 0.6004(9) 0.0045(11) 0.091(4) Uani 0.5 1 d G . P A 2
H13' H 1.073899 0.570694 -0.046375 0.109 Uiso 0.5 1 calc R U P A 2
C14' C 0.9816(11) 0.5698(7) 0.0876(11) 0.094(4) Uani 0.5 1 d G . P A 2
H14' H 0.974738 0.519729 0.092233 0.113 Uiso 0.5 1 calc R U P A 2
C15' C 0.9326(10) 0.6142(6) 0.1636(10) 0.085(4) Uani 0.5 1 d DG . P A 2
H15' H 0.892815 0.593726 0.219179 0.102 Uiso 0.5 1 calc R U P A 2
C16 C 0.8202(6) 0.8895(4) 0.4212(7) 0.0617(18) Uani 1 1 d . . . . .
C17 C 0.9317(6) 1.0017(4) 0.3866(6) 0.0679(18) Uani 1 1 d . . . . .
H17 H 0.885878 1.003451 0.309682 0.082 Uiso 1 1 calc R U . . .
C18 C 0.9126(5) 0.9468(3) 0.4623(6) 0.0522(15) Uani 1 1 d . . . . .
C19 C 0.9818(6) 0.9461(4) 0.5760(7) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.969785 0.909635 0.628486 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6253(6) 0.6164(3) 0.4011(5) 0.0579(17) Uani 1 1 d . . . . .
C21 C 0.6109(6) 0.4895(3) 0.4778(7) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.687316 0.481063 0.461857 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5595(6) 0.5549(3) 0.4509(5) 0.0526(15) Uani 1 1 d . . . . .
C23 C 0.4448(6) 0.5656(3) 0.4722(7) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.405381 0.609486 0.452870 0.088 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 O3 2.257(4) . ?
Cd1 N4 2.27(4) 4_576 ?
Cd1 N3 2.329(7) . ?
Cd1 N3' 2.330(7) . ?
Cd1 N2 2.337(8) . ?
Cd1 N2' 2.349(7) . ?
Cd1 O2 2.420(5) . ?
Cd1 O1 2.430(5) . ?
O1 C16 1.249(8) . ?
O2 C16 1.248(8) . ?
O3 C20 1.253(7) . ?
O4 C20 1.237(7) . ?
N2 C7 1.470(9) . ?
N2 C6 1.482(9) . ?
N3 C10 1.484(9) . ?
N3 C9 1.494(9) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C6 1.494(7) . ?
C7 C8 1.477(9) . ?
C7 C9 1.519(9) . ?
C10 C11 1.499(6) . ?
C11 C12 1.3900 . ?
C11 C15 1.3900 . ?
C12 N4 1.3900 . ?
N4 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
N2' C7' 1.469(9) . ?
N2' C6' 1.488(9) . ?
N3' C10' 1.492(9) . ?
N3' C9' 1.495(9) . ?
N1' C1' 1.3900 . ?
N1' C5' 1.3900 . ?
C1' C2' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C4' C6' 1.492(7) . ?
C7' C8' 1.439(9) . ?
C7' C9' 1.458(9) . ?
C10' C11' 1.498(6) . ?
C11' C12' 1.3900 . ?
C11' C15' 1.3900 . ?
C12' N4' 1.3900 . ?
N4' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C16 C18 1.493(8) . ?
C17 C19 1.378(8) 3_776 ?
C17 C18 1.379(8) . ?
C18 C19 1.380(9) . ?
C20 C22 1.530(8) . ?
C21 C22 1.349(8) . ?
C21 C23 1.379(8) 3_666 ?
C22 C23 1.379(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 N4 85.2(8) . 4_576 ?
O3 Cd1 N3 87.8(5) . . ?
N4 Cd1 N3 164.5(12) 4_576 . ?
O3 Cd1 N3' 93.7(5) . . ?
O3 Cd1 N2 87.9(3) . . ?
N4 Cd1 N2 116.6(13) 4_576 . ?
N3 Cd1 N2 76.8(4) . . ?
O3 Cd1 N2' 108.9(3) . . ?
N3' Cd1 N2' 76.4(4) . . ?
O3 Cd1 O2 121.58(19) . . ?
N4 Cd1 O2 83.1(12) 4_576 . ?
N3 Cd1 O2 88.8(4) . . ?
N3' Cd1 O2 93.0(4) . . ?
N2 Cd1 O2 147.0(3) . . ?
N2' Cd1 O2 129.1(3) . . ?
O3 Cd1 O1 173.87(17) . . ?
N4 Cd1 O1 90.2(8) 4_576 . ?
N3 Cd1 O1 95.7(5) . . ?
N3' Cd1 O1 90.6(5) . . ?
N2 Cd1 O1 97.8(3) . . ?
N2' Cd1 O1 76.4(3) . . ?
O2 Cd1 O1 53.70(17) . . ?
C16 O1 Cd1 91.6(4) . . ?
C16 O2 Cd1 92.1(5) . . ?
C20 O3 Cd1 126.3(4) . . ?
C7 N2 C6 109.7(8) . . ?
C7 N2 Cd1 112.9(6) . . ?
C6 N2 Cd1 123.8(8) . . ?
C10 N3 C9 108.0(12) . . ?
C10 N3 Cd1 123.3(10) . . ?
C9 N3 Cd1 104.7(7) . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C6 120.3(4) . . ?
C5 C4 C6 119.7(4) . . ?
C4 C5 N1 120.0 . . ?
N2 C6 C4 113.7(8) . . ?
N2 C7 C8 109.7(9) . . ?
N2 C7 C9 104.2(8) . . ?
C8 C7 C9 103.5(8) . . ?
N3 C9 C7 118.7(11) . . ?
N3 C10 C11 113.8(7) . . ?
C12 C11 C15 120.0 . . ?
C12 C11 C10 119.7(4) . . ?
C15 C11 C10 120.3(4) . . ?
C11 C12 N4 120.0 . . ?
C13 N4 C12 120.0 . . ?
C13 N4 Cd1 119.9(7) . 4_675 ?
C12 N4 Cd1 119.2(7) . 4_675 ?
N4 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C11 120.0 . . ?
C7' N2' C6' 123.0(9) . . ?
C7' N2' Cd1 102.5(6) . . ?
C6' N2' Cd1 114.8(8) . . ?
C10' N3' C9' 126.9(11) . . ?
C10' N3' Cd1 120.9(9) . . ?
C9' N3' Cd1 104.7(7) . . ?
C1' N1' C5' 120.0 . . ?
C2' C1' N1' 120.0 . . ?
C1' C2' C3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' C6' 120.6(4) . . ?
C5' C4' C6' 119.4(4) . . ?
C4' C5' N1' 120.0 . . ?
N2' C6' C4' 113.8(8) . . ?
C8' C7' C9' 111.4(9) . . ?
C8' C7' N2' 111.2(8) . . ?
C9' C7' N2' 107.7(8) . . ?
C7' C9' N3' 106.1(11) . . ?
N3' C10' C11' 113.0(8) . . ?
C12' C11' C15' 120.0 . . ?
C12' C11' C10' 119.7(4) . . ?
C15' C11' C10' 120.3(4) . . ?
C11' C12' N4' 120.0 . . ?
C12' N4' C13' 120.0 . . ?
N4' C13' C14' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C14' C15' C11' 120.0 . . ?
O2 C16 O1 122.6(7) . . ?
O2 C16 C18 118.5(7) . . ?
O1 C16 C18 118.9(7) . . ?
C19 C17 C18 120.6(7) 3_776 . ?
C17 C18 C19 118.2(6) . . ?
C17 C18 C16 120.6(7) . . ?
C19 C18 C16 121.2(6) . . ?
C17 C19 C18 121.2(6) 3_776 . ?
O4 C20 O3 126.0(6) . . ?
O4 C20 C22 118.3(6) . . ?
O3 C20 C22 115.7(6) . . ?
C22 C21 C23 122.9(6) . 3_666 ?
C21 C22 C23 117.6(5) . . ?
C21 C22 C20 122.0(6) . . ?
C23 C22 C20 120.3(6) . . ?
C21 C23 C22 119.5(6) 3_666 . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_a_sq_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1897807'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 downloaded from the CCDC.
;

_vrf_PLAT420_a_sq                
;
PROBLEM: D-H Without Acceptor       O2W      --H22      .     Please Check 
         D-H Without Acceptor       O3W      --H32      .     Please Check 
RESPONSE: No acceptor.
;

_vrf_PLAT605_a_sq                
;
PROBLEM:  Largest Solvent Accessible VOID in the Structure        135 A**3 
RESPONSE: Spurious peaks at center-of-inversion squeezed.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cd2 (H2 O)2 (C15 H20 N4) (C4 H2 O4)2] (H2 O)'
_chemical_formula_sum            'C23 H30 Cd2 N4 O11'
_chemical_formula_weight         763.31

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6728(10)
_cell_length_b                   11.2242(13)
_cell_length_c                   17.0177(18)
_cell_angle_alpha                84.236(9)
_cell_angle_beta                 76.546(10)
_cell_angle_gamma                89.236(9)
_cell_volume                     1602.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2970
_cell_measurement_theta_min      3.6250
_cell_measurement_theta_max      26.2330

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.382
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            10883
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7320
_reflns_number_gt                4964
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0477P)²] 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         7320
_refine_ls_number_parameters     391
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.64484(6) 0.12259(4) 0.22427(3) 0.03746(15) Uani 1 1 d . . . . .
Cd2 Cd -0.07465(6) 0.64908(4) 0.24654(3) 0.03829(15) Uani 1 1 d . . . . .
O1 O 0.504(3) 0.113(2) 0.3647(11) 0.089(3) Uani 0.62(4) 1 d D U P A 1
O2 O 0.716(3) -0.0006(16) 0.3329(11) 0.073(3) Uani 0.62(4) 1 d D U P A 1
O1' O 0.452(4) 0.143(3) 0.3675(19) 0.089(3) Uani 0.38(4) 1 d D . P A 2
O2' O 0.654(4) 0.018(3) 0.3443(18) 0.073(3) Uani 0.38(4) 1 d D . P A 2
O3 O 0.8150(6) 0.0138(4) 0.1379(3) 0.0493(12) Uani 1 1 d . . . . .
O4 O 0.7704(6) 0.1794(5) 0.0669(3) 0.0612(15) Uani 1 1 d . . . . .
O5 O -0.094(3) 0.5139(16) 0.3659(12) 0.052(3) Uani 0.56(5) 1 d D U P B 1
O6 O -0.009(4) 0.6972(10) 0.3758(15) 0.078(4) Uani 0.56(5) 1 d D U P B 1
O5' O -0.045(4) 0.5092(18) 0.3579(15) 0.052(3) Uani 0.44(5) 1 d D . P B 2
O6' O -0.062(4) 0.6997(10) 0.3855(18) 0.078(4) Uani 0.44(5) 1 d D . P B 2
O7 O -0.0979(6) 0.4735(4) 0.1774(3) 0.0548(13) Uani 1 1 d . . . . .
O8 O -0.0841(6) 0.6491(5) 0.1055(3) 0.0496(12) Uani 1 1 d . . . . .
O1W O 0.8490(6) 0.2402(5) 0.2407(3) 0.0665(16) Uani 1 1 d . . . . .
H11 H 0.8489 0.3098 0.2173 0.100 Uiso 1 1 d R U . . .
H12 H 0.8391 0.2398 0.2910 0.100 Uiso 1 1 d R U . . .
O2W O -0.0116(6) 0.8569(4) 0.2179(3) 0.0582(14) Uani 1 1 d . . . . .
H21 H -0.0738 0.8938 0.1931 0.087 Uiso 1 1 d R U . . .
H22 H -0.0142 0.8832 0.2627 0.087 Uiso 1 1 d R U . . .
O3W O -0.1873(16) 0.2872(10) 0.3983(6) 0.207(5) Uani 1 1 d . U . . .
H31 H -0.1561 0.3587 0.3926 0.310 Uiso 1 1 d R U . . .
H32 H -0.2829 0.2824 0.4236 0.310 Uiso 1 1 d R U . . .
N1 N 0.6632(7) -0.2974(5) 0.2792(4) 0.0464(14) Uani 1 1 d . . . . .
N2 N 0.4088(7) 0.0416(6) 0.2028(4) 0.0595(17) Uani 1 1 d D . . . .
H2 H 0.3323 0.0454 0.2467 0.071 Uiso 0.652(11) 1 calc R U P C 1
H2' H 0.3483 0.0321 0.2523 0.071 Uiso 0.348(11) 1 calc R U P C 2
N3 N 0.5092(8) 0.2901(5) 0.1837(4) 0.0552(17) Uani 1 1 d D . . . .
H3 H 0.5569 0.3118 0.1328 0.066 Uiso 0.652(11) 1 calc R U P C 1
H3' H 0.5663 0.3134 0.1348 0.066 Uiso 0.348(11) 1 calc R U P C 2
N4 N 0.1936(6) 0.6238(4) 0.1905(3) 0.0396(13) Uani 1 1 d . . . . .
C1 C 0.6123(9) -0.2203(6) 0.2243(5) 0.0489(18) Uani 1 1 d . . . . .
H1 H 0.6793 -0.2013 0.1734 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5654(10) -0.3242(8) 0.3502(6) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.6003 -0.3764 0.3883 0.082 Uiso 1 1 calc R U . . .
C3 C 0.4156(11) -0.2800(10) 0.3714(6) 0.087(3) Uani 1 1 d . . . . .
H3A H 0.3496 -0.3014 0.4222 0.104 Uiso 1 1 calc R U . . .
C4 C 0.3668(10) -0.2031(9) 0.3147(7) 0.080(3) Uani 1 1 d . . . . .
H4 H 0.2643 -0.1732 0.3266 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4653(10) -0.1693(7) 0.2412(6) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.4150(10) -0.0819(7) 0.1780(6) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.4897 -0.0843 0.1261 0.083 Uiso 1 1 calc R U . . .
H6B H 0.3113 -0.1049 0.1719 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3815(14) 0.1362(11) 0.1366(9) 0.060(4) Uani 0.652(11) 1 d D U P C 1
H7 H 0.4728 0.1454 0.0900 0.072 Uiso 0.652(11) 1 calc R U P C 1
C8 C 0.230(2) 0.1144(14) 0.1119(11) 0.099(5) Uani 0.652(11) 1 d D U P C 1
H8A H 0.2174 0.1755 0.0703 0.149 Uiso 0.652(11) 1 calc R U P C 1
H8B H 0.2338 0.0375 0.0915 0.149 Uiso 0.652(11) 1 calc R U P C 1
H8C H 0.1425 0.1162 0.1581 0.149 Uiso 0.652(11) 1 calc R U P C 1
C9 C 0.3518(15) 0.251(3) 0.182(2) 0.080(5) Uani 0.652(11) 1 d D U P C 1
H9A H 0.2990 0.3116 0.1538 0.096 Uiso 0.652(11) 1 calc R U P C 1
H9B H 0.2878 0.2325 0.2371 0.096 Uiso 0.652(11) 1 calc R U P C 1
C7' C 0.311(3) 0.124(2) 0.1584(12) 0.060(4) Uani 0.348(11) 1 d D . P C 2
H7' H 0.1966 0.1085 0.1790 0.072 Uiso 0.348(11) 1 calc R U P C 2
C8' C 0.362(4) 0.118(3) 0.0681(12) 0.099(5) Uani 0.348(11) 1 d D . P C 2
H8'1 H 0.2982 0.1710 0.0413 0.149 Uiso 0.348(11) 1 calc R U P C 2
H8'2 H 0.4714 0.1422 0.0496 0.149 Uiso 0.348(11) 1 calc R U P C 2
H8'3 H 0.3496 0.0377 0.0559 0.149 Uiso 0.348(11) 1 calc R U P C 2
C9' C 0.359(2) 0.258(6) 0.169(4) 0.080(5) Uani 0.348(11) 1 d D . P C 2
H9'A H 0.3493 0.3061 0.1196 0.096 Uiso 0.348(11) 1 calc R U P C 2
H9'B H 0.2780 0.2844 0.2125 0.096 Uiso 0.348(11) 1 calc R U P C 2
C10 C 0.5036(9) 0.3963(6) 0.2256(5) 0.0513(18) Uani 1 1 d . . . . .
H10A H 0.6107 0.4185 0.2267 0.062 Uiso 1 1 calc R U . . .
H10B H 0.4447 0.3781 0.2814 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4277(8) 0.5021(6) 0.1873(4) 0.0422(16) Uani 1 1 d . . . . .
C12 C 0.4977(8) 0.5627(7) 0.1114(5) 0.0524(19) Uani 1 1 d . . . . .
H12A H 0.5999 0.5439 0.0845 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4158(9) 0.6482(6) 0.0778(5) 0.0509(19) Uani 1 1 d . . . . .
H13 H 0.4617 0.6884 0.0274 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2655(8) 0.6766(6) 0.1173(4) 0.0446(17) Uani 1 1 d . . . . .
H14 H 0.2110 0.7349 0.0921 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2773(8) 0.5363(5) 0.2243(4) 0.0385(15) Uani 1 1 d . . . . .
H15 H 0.2298 0.4979 0.2751 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5952(19) 0.0377(13) 0.3813(8) 0.069(4) Uani 0.652(11) 1 d D U P A 1
C17 C 0.5654(19) -0.0191(16) 0.4699(7) 0.069(4) Uani 0.652(11) 1 d D U P A 1
H17 H 0.6326 -0.0783 0.4843 0.082 Uiso 0.652(11) 1 calc R U P C 1
C16' C 0.537(3) 0.067(2) 0.3892(14) 0.069(4) Uani 0.348(11) 1 d D . P A 2
C17' C 0.499(4) 0.026(3) 0.4810(14) 0.069(4) Uani 0.348(11) 1 d D . P A 2
H17' H 0.4492 0.0913 0.5058 0.082 Uiso 0.348(11) 1 calc R U P C 2
C18 C 0.8444(8) 0.0857(6) 0.0736(4) 0.0414(16) Uani 1 1 d . . . . .
C19 C 0.9681(8) 0.0546(4) 0.0032(4) 0.0424(16) Uani 1 1 d D . . . .
H19 H 1.0039 0.1141 -0.0390 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0433(5) 0.5879(8) 0.4043(4) 0.061(2) Uani 1 1 d D . . . .
C21 C -0.0178(10) 0.5548(5) 0.4878(4) 0.073(3) Uani 1 1 d D . . . .
H21A H -0.0274 0.6136 0.5235 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0753(8) 0.5369(6) 0.1096(4) 0.0413(16) Uani 1 1 d . . . . .
C23 C -0.0323(8) 0.4745(6) 0.0346(4) 0.0447(16) Uani 1 1 d . . . . .
H23 H -0.0542 0.3929 0.0390 0.054 Uiso 1 1 calc R U . . .


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 O3 2.266(5) . ?
Cd1 O2' 2.27(3) . ?
Cd1 O1W 2.307(5) . ?
Cd1 N3 2.335(5) . ?
Cd1 N2 2.370(6) . ?
Cd1 O2 2.388(16) . ?
Cd1 O1 2.410(19) . ?
Cd1 O1' 2.64(3) . ?
Cd2 N1 2.298(6) 1_465 ?
Cd2 N4 2.325(5) . ?
Cd2 O2W 2.379(4) . ?
Cd2 O5 2.38(2) . ?
Cd2 O5' 2.40(3) . ?
Cd2 O8 2.420(4) . ?
Cd2 O7 2.427(5) . ?
Cd2 O6 2.50(2) . ?
Cd2 O6' 2.51(3) . ?
O1 C16 1.21(3) . ?
O2 C16 1.27(3) . ?
O1' C16' 1.21(3) . ?
O2' C16' 1.27(3) . ?
O3 C18 1.269(7) . ?
O4 C18 1.234(8) . ?
O5 C20 1.249(11) . ?
O6 C20 1.285(11) . ?
O5' C20 1.246(12) . ?
O6' C20 1.282(12) . ?
O7 C22 1.268(7) . ?
O8 C22 1.256(8) . ?
N1 C2 1.313(9) . ?
N1 C1 1.355(8) . ?
N1 Cd2 2.298(6) 1_645 ?
N2 C6 1.485(9) . ?
N2 C7' 1.513(12) . ?
N2 C7 1.526(11) . ?
N3 C9' 1.442(13) . ?
N3 C10 1.444(9) . ?
N3 C9 1.445(12) . ?
N4 C14 1.339(8) . ?
N4 C15 1.373(7) . ?
C1 C5 1.371(10) . ?
C2 C3 1.365(12) . ?
C3 C4 1.367(12) . ?
C4 C5 1.362(12) . ?
C5 C6 1.518(10) . ?
C7 C8 1.498(15) . ?
C7 C9 1.56(2) . ?
C7' C8' 1.504(16) . ?
C7' C9' 1.60(6) . ?
C10 C11 1.514(8) . ?
C11 C15 1.378(9) . ?
C11 C12 1.403(9) . ?
C12 C13 1.347(9) . ?
C13 C14 1.370(10) . ?
C16 C17 1.541(13) . ?
C17 C17 1.43(3) 2_656 ?
C16' C17' 1.543(15) . ?
C17' C17' 0.83(4) 2_656 ?
C18 C19 1.478(9) . ?
C19 C19 1.341(8) 2_755 ?
C20 C21 1.499(9) . ?
C21 C21 1.315(9) 2_566 ?
C22 C23 1.487(9) . ?
C23 C23 1.264(12) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O2' 99.8(8) . . ?
O3 Cd1 O1W 91.7(2) . . ?
O2' Cd1 O1W 87.7(9) . . ?
O3 Cd1 N3 124.40(18) . . ?
O2' Cd1 N3 135.8(8) . . ?
O1W Cd1 N3 91.8(2) . . ?
O3 Cd1 N2 96.4(2) . . ?
O2' Cd1 N2 99.9(9) . . ?
O1W Cd1 N2 167.74(19) . . ?
N3 Cd1 N2 76.0(2) . . ?
O3 Cd1 O2 87.4(6) . . ?
O1W Cd1 O2 82.0(5) . . ?
N3 Cd1 O2 147.9(6) . . ?
N2 Cd1 O2 107.5(5) . . ?
O3 Cd1 O1 140.3(6) . . ?
O1W Cd1 O1 94.6(5) . . ?
N3 Cd1 O1 94.5(6) . . ?
N2 Cd1 O1 85.0(5) . . ?
O2 Cd1 O1 55.0(3) . . ?
O3 Cd1 O1' 150.6(7) . . ?
O2' Cd1 O1' 52.9(6) . . ?
O1W Cd1 O1' 97.3(8) . . ?
N3 Cd1 O1' 83.4(7) . . ?
N2 Cd1 O1' 80.1(8) . . ?
N1 Cd2 N4 168.21(18) 1_465 . ?
N1 Cd2 O2W 87.38(19) 1_465 . ?
N4 Cd2 O2W 84.27(17) . . ?
N1 Cd2 O5 94.4(7) 1_465 . ?
N4 Cd2 O5 97.4(7) . . ?
O2W Cd2 O5 132.2(2) . . ?
N1 Cd2 O5' 104.3(8) 1_465 . ?
N4 Cd2 O5' 87.4(8) . . ?
O2W Cd2 O5' 130.7(4) . . ?
N1 Cd2 O8 90.36(19) 1_465 . ?
N4 Cd2 O8 80.96(17) . . ?
O2W Cd2 O8 87.37(17) . . ?
O5 Cd2 O8 140.3(3) . . ?
O5' Cd2 O8 138.9(3) . . ?
N1 Cd2 O7 99.35(19) 1_465 . ?
N4 Cd2 O7 82.06(18) . . ?
O2W Cd2 O7 140.55(17) . . ?
O5 Cd2 O7 86.3(3) . . ?
O5' Cd2 O7 85.4(2) . . ?
O8 Cd2 O7 54.03(16) . . ?
N1 Cd2 O6 96.8(8) 1_465 . ?
N4 Cd2 O6 89.7(8) . . ?
O2W Cd2 O6 78.2(2) . . ?
O5 Cd2 O6 54.2(3) . . ?
O8 Cd2 O6 163.5(4) . . ?
O7 Cd2 O6 138.3(3) . . ?
N1 Cd2 O6' 86.7(8) 1_465 . ?
N4 Cd2 O6' 100.0(8) . . ?
O2W Cd2 O6' 79.8(3) . . ?
O5' Cd2 O6' 54.0(3) . . ?
O8 Cd2 O6' 167.0(3) . . ?
O7 Cd2 O6' 139.0(3) . . ?
C16 O1 Cd1 89.4(13) . . ?
C16 O2 Cd1 88.9(12) . . ?
C16' O1' Cd1 82.3(18) . . ?
C16' O2' Cd1 98.1(19) . . ?
C18 O3 Cd1 101.3(4) . . ?
C20 O5 Cd2 94.5(11) . . ?
C20 O6 Cd2 88.1(11) . . ?
C20 O5' Cd2 94.1(14) . . ?
C20 O6' Cd2 87.8(14) . . ?
C22 O7 Cd2 91.0(4) . . ?
C22 O8 Cd2 91.6(4) . . ?
C2 N1 C1 117.8(7) . . ?
C2 N1 Cd2 124.9(5) . 1_645 ?
C1 N1 Cd2 116.8(5) . 1_645 ?
C6 N2 C7' 112.2(12) . . ?
C6 N2 C7 112.9(8) . . ?
C6 N2 Cd1 117.6(4) . . ?
C7' N2 Cd1 117.1(13) . . ?
C7 N2 Cd1 98.3(5) . . ?
C9' N3 C10 114.0(16) . . ?
C10 N3 C9 111.2(10) . . ?
C9' N3 Cd1 112(3) . . ?
C10 N3 Cd1 119.3(4) . . ?
C9 N3 Cd1 107.5(17) . . ?
C14 N4 C15 116.5(6) . . ?
C14 N4 Cd2 122.0(4) . . ?
C15 N4 Cd2 120.4(4) . . ?
N1 C1 C5 122.2(7) . . ?
N1 C2 C3 123.9(8) . . ?
C2 C3 C4 117.1(9) . . ?
C5 C4 C3 121.3(8) . . ?
C4 C5 C1 117.6(7) . . ?
C4 C5 C6 122.2(8) . . ?
C1 C5 C6 120.1(8) . . ?
N2 C6 C5 110.3(7) . . ?
C8 C7 N2 112.0(9) . . ?
C8 C7 C9 105.2(13) . . ?
N2 C7 C9 102.2(19) . . ?
N3 C9 C7 103.8(12) . . ?
C8' C7' N2 111.0(11) . . ?
C8' C7' C9' 103(3) . . ?
N2 C7' C9' 106(3) . . ?
N3 C9' C7' 124(4) . . ?
N3 C10 C11 113.6(6) . . ?
C15 C11 C12 117.1(6) . . ?
C15 C11 C10 119.6(6) . . ?
C12 C11 C10 123.2(6) . . ?
C13 C12 C11 119.5(7) . . ?
C12 C13 C14 120.5(7) . . ?
N4 C14 C13 122.8(6) . . ?
N4 C15 C11 123.6(6) . . ?
O1 C16 O2 126.6(12) . . ?
O1 C16 C17 117.9(15) . . ?
O2 C16 C17 115.5(14) . . ?
C17 C17 C16 120.3(17) 2_656 . ?
O1' C16' O2' 126.6(16) . . ?
O1' C16' C17' 116(3) . . ?
O2' C16' C17' 118(3) . . ?
O1' C16' Cd1 72.0(15) . . ?
O2' C16' Cd1 54.7(14) . . ?
C17' C16' Cd1 172(2) . . ?
C17' C17' C16' 150(6) 2_656 . ?
O4 C18 O3 122.4(6) . . ?
O4 C18 C19 118.6(5) . . ?
O3 C18 C19 119.0(6) . . ?
C19 C19 C18 123.8(7) 2_755 . ?
O5' C20 O6' 124.0(11) . . ?
O5 C20 O6 123.1(9) . . ?
O5' C20 C21 120.3(15) . . ?
O5 C20 C21 121.9(12) . . ?
O6' C20 C21 115.7(16) . . ?
O6 C20 C21 115.0(12) . . ?
C21 C21 C20 121.9(9) 2_566 . ?
O8 C22 O7 121.4(6) . . ?
O8 C22 C23 120.7(6) . . ?
O7 C22 C23 117.8(6) . . ?
C23 C23 C22 124.0(9) 2_565 . ?

_refine_diff_density_max         2.121
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_d9070
_database_code_depnum_ccdc_archive 'CCDC 1897812'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 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         
'[Cd2 (H2 O)2 (C15 H20 N4)2 (C8 H4 O4)], 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H52 Cd2 Cl2 N8 O16'
_chemical_formula_weight         1172.57

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5239(6)
_cell_length_b                   10.9162(4)
_cell_length_c                   18.5387(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.159(4)
_cell_angle_gamma                90
_cell_volume                     2325.98(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2922
_cell_measurement_theta_min      3.7780
_cell_measurement_theta_max      28.4980

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            10829
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         30.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5929
_reflns_number_gt                3899
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0666P)²+0.8424P] 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         5929
_refine_ls_number_parameters     337
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.006
_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 0.38332(3) 0.29712(3) 0.74533(2) 0.04077(13) Uani 1 1 d . . . . .
O1 O 0.5048(4) 0.2043(3) 0.8443(2) 0.0705(11) Uani 1 1 d . . . . .
O2 O 0.3365(3) 0.1119(3) 0.83607(18) 0.0615(10) Uani 1 1 d . . . . .
O1W O 0.3371(3) 0.4458(3) 0.64819(18) 0.0568(9) Uani 1 1 d . . . . .
H11 H 0.391641 0.494375 0.638823 0.085 Uiso 1 1 d R U . . .
H12 H 0.277061 0.478555 0.662751 0.085 Uiso 1 1 d R U . . .
O2W O 0.6758(5) 0.3630(4) 0.9035(3) 0.1147(19) Uani 1 1 d . . . . .
H21 H 0.747985 0.351359 0.905148 0.172 Uiso 1 1 d R U . . .
H22 H 0.641866 0.300769 0.918268 0.172 Uiso 1 1 d R U . . .
Cl1 Cl 0.5528(10) 0.6934(9) 0.5462(6) 0.0880(10) Uani 0.5 1 d D U P A 1
O3 O 0.4365(10) 0.6578(13) 0.5642(7) 0.120(4) Uani 0.5 1 d D U P A 1
O4 O 0.5790(10) 0.8172(7) 0.5717(7) 0.109(4) Uani 0.5 1 d D U P A 1
O5 O 0.6381(11) 0.6082(9) 0.5797(6) 0.148(5) Uani 0.5 1 d D U P A 1
O6 O 0.5589(13) 0.6896(11) 0.4679(5) 0.166(6) Uani 0.5 1 d D U P A 1
Cl1' Cl 0.5319(15) 0.6965(15) 0.5356(8) 0.0880(10) Uani 0.25 1 d D . P B 2
O3' O 0.466(2) 0.5907(18) 0.5580(13) 0.120(4) Uani 0.25 1 d D . P B 2
O4' O 0.575(2) 0.7651(19) 0.5993(11) 0.109(4) Uani 0.25 1 d D . P B 2
O5' O 0.4563(18) 0.774(2) 0.4885(11) 0.148(5) Uani 0.25 1 d D . P B 2
O6' O 0.6293(19) 0.654(2) 0.4960(12) 0.166(6) Uani 0.25 1 d D . P B 2
Cl1" Cl 0.551(2) 0.687(2) 0.5433(12) 0.0880(10) Uani 0.25 1 d . . P C 3
O3" O 0.463(2) 0.675(3) 0.5908(13) 0.120(4) Uani 0.25 1 d D . P C 3
O4" O 0.6426(19) 0.7840(17) 0.5871(14) 0.109(4) Uani 0.25 1 d D . P C 3
O5" O 0.519(2) 0.757(2) 0.4796(11) 0.148(5) Uani 0.25 1 d D . P C 3
O6" O 0.621(2) 0.5873(16) 0.5328(11) 0.166(6) Uani 0.25 1 d D . P C 3
N1 N 0.2241(4) -0.1048(3) 0.6706(2) 0.0455(9) Uani 1 1 d . . . . .
N2 N 0.5068(4) 0.1936(3) 0.6715(2) 0.0529(10) Uani 1 1 d . . . . .
H2 H 0.487368 0.214660 0.626369 0.064 Uiso 1 1 calc R U . . .
N3 N 0.5583(4) 0.4228(3) 0.7510(2) 0.0484(10) Uani 1 1 d . . . . .
H3 H 0.595854 0.406180 0.792869 0.058 Uiso 1 1 calc R U . . .
N4 N 0.3006(4) 0.7246(3) 0.8095(2) 0.0445(9) Uani 1 1 d . . . . .
C1 C 0.3241(4) -0.0517(4) 0.6919(3) 0.0463(11) Uani 1 1 d . . . . .
H1 H 0.345742 -0.050241 0.741251 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3976(5) 0.0012(4) 0.6463(3) 0.0495(12) Uani 1 1 d . . . . .
C3 C 0.3646(6) -0.0041(5) 0.5724(3) 0.0692(17) Uani 1 1 d . . . . .
H3A H 0.411765 0.029559 0.538908 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2625(7) -0.0591(6) 0.5500(3) 0.0778(19) Uani 1 1 d . . . . .
H4 H 0.239204 -0.063752 0.501027 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1955(5) -0.1067(5) 0.5995(3) 0.0632(14) Uani 1 1 d . . . . .
H5 H 0.125402 -0.142929 0.583246 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5089(5) 0.0591(4) 0.6750(3) 0.0620(14) Uani 1 1 d . . . . .
H6A H 0.525125 0.034243 0.724986 0.074 Uiso 1 1 calc R U . . .
H6B H 0.571666 0.029106 0.647701 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6279(5) 0.2398(5) 0.6908(4) 0.0696(16) Uani 1 1 d D . . . .
H7A H 0.656102 0.205908 0.737210 0.084 Uiso 0.5 1 calc R U P D 1
H7B H 0.679010 0.211691 0.654901 0.084 Uiso 0.5 1 calc R U P D 1
H7' H 0.660818 0.202746 0.735939 0.084 Uiso 0.5 1 calc R U P E 2
C8 C 0.6323(5) 0.3748(5) 0.6947(3) 0.0674(15) Uani 1 1 d D . . . .
H8' H 0.603587 0.408104 0.647686 0.081 Uiso 0.5 1 calc R U P F 1
H8A H 0.605788 0.408751 0.648062 0.081 Uiso 0.5 1 calc R U P G 2
H8B H 0.712053 0.400787 0.705786 0.081 Uiso 0.5 1 calc R U P G 2
C9 C 0.7641(9) 0.3987(10) 0.7056(7) 0.069(3) Uani 0.5 1 d . . P H 1
H9A H 0.777950 0.485329 0.708972 0.104 Uiso 0.5 1 calc R U P H 1
H9B H 0.794690 0.359680 0.749338 0.104 Uiso 0.5 1 calc R U P H 1
H9C H 0.801856 0.366103 0.665300 0.104 Uiso 0.5 1 calc R U P H 1
C9' C 0.7075(14) 0.2169(13) 0.6281(10) 0.111(6) Uani 0.5 1 d . . P I 2
H9'1 H 0.712804 0.130482 0.619301 0.167 Uiso 0.5 1 calc R U P I 2
H9'2 H 0.675106 0.256988 0.585111 0.167 Uiso 0.5 1 calc R U P I 2
H9'3 H 0.783682 0.249098 0.640975 0.167 Uiso 0.5 1 calc R U P I 2
C10 C 0.5564(5) 0.5566(4) 0.7451(3) 0.0535(12) Uani 1 1 d . . . . .
H10A H 0.531044 0.578927 0.695851 0.064 Uiso 1 1 calc R U . . .
H10B H 0.634951 0.587307 0.754961 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3766(4) 0.6702(4) 0.7688(2) 0.0426(11) Uani 1 1 d . . . . .
H11A H 0.358905 0.667775 0.719084 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4787(4) 0.6178(4) 0.7954(3) 0.0471(11) Uani 1 1 d . . . . .
C13 C 0.5031(5) 0.6229(6) 0.8690(3) 0.0698(16) Uani 1 1 d . . . . .
H13 H 0.571198 0.587948 0.889620 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4275(6) 0.6792(6) 0.9121(3) 0.0751(18) Uani 1 1 d . . . . .
H14 H 0.444118 0.683648 0.961836 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3278(5) 0.7285(4) 0.8810(3) 0.0549(13) Uani 1 1 d . . . . .
H15 H 0.276563 0.766374 0.910454 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4343(5) 0.1298(4) 0.8675(2) 0.0507(12) Uani 1 1 d . . . . .
C17 C 0.3846(4) 0.0265(4) 0.9820(2) 0.0496(12) Uani 1 1 d . . . . .
H17 H 0.306648 0.044357 0.970099 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4682(4) 0.0623(4) 0.9365(2) 0.0427(10) Uani 1 1 d . . . . .
C19 C 0.5829(4) 0.0360(4) 0.9547(2) 0.0475(11) Uani 1 1 d . . . . .
H19 H 0.639349 0.060383 0.924332 0.057 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 2.321(4) 2_556 ?
Cd1 N2 2.337(4) . ?
Cd1 N4 2.417(4) 2_546 ?
Cd1 N3 2.435(4) . ?
Cd1 O1 2.445(4) . ?
Cd1 O1W 2.454(3) . ?
O1 C16 1.248(6) . ?
O2 C16 1.245(6) . ?
Cl1 O4 1.457(7) . ?
Cl1 O3 1.458(7) . ?
Cl1 O6 1.458(7) . ?
Cl1 O5 1.459(7) . ?
Cl1' O4' 1.455(7) . ?
Cl1' O5' 1.457(7) . ?
Cl1' O3' 1.459(7) . ?
Cl1' O6' 1.460(7) . ?
Cl1" O6" 1.38(3) . ?
Cl1" O3" 1.39(3) . ?
Cl1" O5" 1.43(3) . ?
Cl1" O4" 1.67(3) . ?
N1 C1 1.325(6) . ?
N1 C5 1.335(6) . ?
N2 C6 1.469(6) . ?
N2 C7 1.504(7) . ?
N3 C10 1.465(6) . ?
N3 C8 1.490(7) . ?
N4 C11 1.336(6) . ?
N4 C15 1.341(6) . ?
C1 C2 1.369(7) . ?
C2 C3 1.396(7) . ?
C2 C6 1.493(7) . ?
C3 C4 1.358(9) . ?
C4 C5 1.345(8) . ?
C7 C8 1.476(6) . ?
C7 C9' 1.553(15) . ?
C8 C9 1.541(12) . ?
C10 C12 1.495(7) . ?
C11 C12 1.367(6) . ?
C12 C13 1.374(7) . ?
C13 C14 1.370(8) . ?
C14 C15 1.357(8) . ?
C16 C18 1.503(6) . ?
C17 C18 1.382(7) . ?
C17 C19 1.386(6) 3_657 ?
C18 C19 1.370(7) . ?

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 N2 173.57(15) 2_556 . ?
N1 Cd1 N4 86.52(14) 2_556 2_546 ?
N2 Cd1 N4 98.49(14) . 2_546 ?
N1 Cd1 N3 101.03(13) 2_556 . ?
N2 Cd1 N3 76.15(14) . . ?
N4 Cd1 N3 154.31(13) 2_546 . ?
N1 Cd1 O1 89.49(14) 2_556 . ?
N2 Cd1 O1 84.25(15) . . ?
N4 Cd1 O1 128.07(13) 2_546 . ?
N3 Cd1 O1 76.93(13) . . ?
N1 Cd1 O1W 95.15(13) 2_556 . ?
N2 Cd1 O1W 89.94(13) . . ?
N4 Cd1 O1W 76.76(12) 2_546 . ?
N3 Cd1 O1W 78.11(12) . . ?
O1 Cd1 O1W 155.05(13) . . ?
C16 O1 Cd1 100.2(3) . . ?
O4 Cl1 O3 110.2(6) . . ?
O4 Cl1 O6 109.0(6) . . ?
O3 Cl1 O6 109.4(6) . . ?
O4 Cl1 O5 109.6(6) . . ?
O3 Cl1 O5 109.6(6) . . ?
O6 Cl1 O5 109.0(6) . . ?
O4' Cl1' O5' 110.0(6) . . ?
O4' Cl1' O3' 109.4(6) . . ?
O5' Cl1' O3' 109.1(6) . . ?
O4' Cl1' O6' 109.9(6) . . ?
O5' Cl1' O6' 109.2(6) . . ?
O3' Cl1' O6' 109.2(6) . . ?
O6" Cl1" O3" 118.4(17) . . ?
O6" Cl1" O5" 115.1(18) . . ?
O3" Cl1" O5" 114.7(19) . . ?
O6" Cl1" O4" 102.0(17) . . ?
O3" Cl1" O4" 102.4(16) . . ?
O5" Cl1" O4" 100.3(14) . . ?
C1 N1 C5 116.7(4) . . ?
C1 N1 Cd1 119.7(3) . 2_546 ?
C5 N1 Cd1 123.4(4) . 2_546 ?
C6 N2 C7 108.2(4) . . ?
C6 N2 Cd1 117.7(3) . . ?
C7 N2 Cd1 107.0(3) . . ?
C10 N3 C8 107.8(4) . . ?
C10 N3 Cd1 123.4(3) . . ?
C8 N3 Cd1 106.6(3) . . ?
C11 N4 C15 117.2(4) . . ?
C11 N4 Cd1 120.0(3) . 2_556 ?
C15 N4 Cd1 122.7(4) . 2_556 ?
N1 C1 C2 124.3(5) . . ?
C1 C2 C3 116.9(5) . . ?
C1 C2 C6 120.8(5) . . ?
C3 C2 C6 122.3(5) . . ?
C4 C3 C2 119.1(5) . . ?
C5 C4 C3 119.3(6) . . ?
N1 C5 C4 123.7(6) . . ?
N2 C6 C2 113.3(4) . . ?
C8 C7 N2 112.0(5) . . ?
C8 C7 C9' 100.2(7) . . ?
N2 C7 C9' 110.8(8) . . ?
C7 C8 N3 111.5(4) . . ?
C7 C8 C9 101.9(6) . . ?
N3 C8 C9 117.2(6) . . ?
N3 C10 C12 113.9(4) . . ?
N4 C11 C12 124.4(4) . . ?
C11 C12 C13 116.7(5) . . ?
C11 C12 C10 120.0(4) . . ?
C13 C12 C10 123.2(5) . . ?
C14 C13 C12 120.3(5) . . ?
C15 C14 C13 119.0(5) . . ?
N4 C15 C14 122.5(5) . . ?
O2 C16 O1 122.1(4) . . ?
O2 C16 C18 119.5(5) . . ?
O1 C16 C18 118.5(5) . . ?
C18 C17 C19 119.9(4) . 3_657 ?
C19 C18 C17 119.5(4) . . ?
C19 C18 C16 120.0(4) . . ?
C17 C18 C16 120.5(4) . . ?
C18 C19 C17 120.6(5) . 3_657 ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_d6628
_database_code_depnum_ccdc_archive 'CCDC 1897813'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 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         
'[Cd3 (H2 O)6 (O4 S)2 (C15 H20 N4)2 (C8 H4 O4)], 4(H2 O)'
_chemical_formula_sum            'C38 H64 Cd3 N8 O22 S2'
_chemical_formula_weight         1386.29

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'
S S 0.1246 0.1234 '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                   21.4280(15)
_cell_length_b                   9.4270(11)
_cell_length_c                   26.416(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.834(9)
_cell_angle_gamma                90
_cell_volume                     5158.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2271
_cell_measurement_theta_min      3.3220
_cell_measurement_theta_max      29.1450

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.392
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            9678
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.292
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5889
_reflns_number_gt                4120
_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       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+51.0473P] 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         5889
_refine_ls_number_parameters     337
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.250
_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 0.500000 0.500000 0.500000 0.0440(2) Uani 1 2 d S . P . .
Cd2 Cd 0.84662(2) 0.50281(8) 0.70737(2) 0.04432(16) Uani 1 1 d . . . . .
S1 S 0.86883(9) 0.2062(2) 0.79179(9) 0.0526(5) Uani 1 1 d . . . . .
O1 O 0.5916(2) 0.6179(7) 0.5020(2) 0.0632(17) Uani 1 1 d . . . . .
O2 O 0.6187(2) 0.5112(8) 0.4355(2) 0.0672(17) Uani 1 1 d . . . . .
O3 O 0.8806(3) 0.2920(7) 0.7484(2) 0.0660(17) Uani 1 1 d . . . . .
O4 O 0.8220(3) 0.2786(8) 0.8145(3) 0.078(2) Uani 1 1 d . . . . .
O5 O 0.8437(3) 0.0686(7) 0.7706(4) 0.105(3) Uani 1 1 d . . . . .
O6 O 0.9293(3) 0.1897(8) 0.8305(2) 0.080(2) Uani 1 1 d . . . . .
O1W O 0.4925(2) 0.6398(7) 0.5712(2) 0.0606(16) Uani 1 1 d . . . . .
H11 H 0.458324 0.612853 0.578200 0.091 Uiso 1 1 d R U . . .
H12 H 0.521674 0.624893 0.598650 0.091 Uiso 1 1 d R U . . .
O2W O 0.7826(2) 0.5258(6) 0.76459(19) 0.0518(14) Uani 1 1 d . . . . .
H21 H 0.789399 0.453880 0.783998 0.078 Uiso 1 1 d R U . . .
H22 H 0.743019 0.525870 0.749388 0.078 Uiso 1 1 d R U . . .
O3W O 0.7952(3) 0.7118(7) 0.6687(2) 0.0660(17) Uani 1 1 d . . . . .
H31 H 0.759495 0.723108 0.675840 0.099 Uiso 1 1 d R U . . .
H32 H 0.820305 0.779798 0.679810 0.099 Uiso 1 1 d R U . . .
O4W O 0.8375(3) 0.9769(8) 0.6577(3) 0.085(2) Uani 1 1 d . . . . .
H41 H 0.859773 1.002192 0.637303 0.128 Uiso 1 1 d R U . . .
H42 H 0.850454 1.020482 0.686203 0.128 Uiso 1 1 d R U . . .
O5W O 0.9483(3) 1.1771(9) 0.6820(3) 0.118(3) Uani 1 1 d . . . . .
H51 H 0.936600 1.221372 0.705623 0.178 Uiso 1 1 d R U . . .
H52 H 0.987460 1.194211 0.684713 0.178 Uiso 1 1 d R U . . .
N1 N 0.5613(3) 0.3237(7) 0.5520(2) 0.0421(15) Uani 1 1 d . . . . .
N2 N 0.7574(3) 0.4032(10) 0.6450(3) 0.074(3) Uani 1 1 d D . . . .
H2 H 0.732226 0.478190 0.641520 0.089 Uiso 1 1 calc R U . A 1
N3 N 0.8854(3) 0.4602(8) 0.6327(3) 0.060(2) Uani 1 1 d D . . . .
H3 H 0.912791 0.393031 0.646906 0.072 Uiso 1 1 calc R U . B 1
N4 N 1.0742(3) 0.6192(7) 0.7309(2) 0.0389(14) Uani 1 1 d . . . . .
C1 C 0.6149(3) 0.3586(9) 0.5891(3) 0.0454(19) Uani 1 1 d . . . . .
H1 H 0.624314 0.454357 0.595212 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6566(3) 0.2608(9) 0.6188(3) 0.0444(19) Uani 1 1 d . . . . .
C3 C 0.6417(4) 0.1216(9) 0.6095(3) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.668974 0.052081 0.628038 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5863(4) 0.0831(10) 0.5728(3) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.574890 -0.011845 0.567121 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5487(4) 0.1862(10) 0.5452(3) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.511887 0.159232 0.519862 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7157(4) 0.3098(10) 0.6599(3) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.701123 0.353756 0.688029 0.072 Uiso 1 1 calc R U . . .
H6B H 0.740315 0.226193 0.674396 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7729(8) 0.416(2) 0.5945(5) 0.056(4) Uani 0.5 1 d D . P C 1
H7A H 0.769273 0.514160 0.583575 0.067 Uiso 0.5 1 calc R U P C 1
H7B H 0.741970 0.361177 0.568545 0.067 Uiso 0.5 1 calc R U P C 1
C7' C 0.7829(9) 0.3356(17) 0.6046(6) 0.056(4) Uani 0.5 1 d D . P C 2
H7C H 0.747475 0.311962 0.574710 0.067 Uiso 0.5 1 calc R U P C 2
H7D H 0.804740 0.248271 0.618213 0.067 Uiso 0.5 1 calc R U P C 2
C8 C 0.8381(7) 0.365(3) 0.5969(5) 0.071(8) Uani 0.5 1 d D . P C 1
H8 H 0.842862 0.268640 0.611476 0.085 Uiso 0.5 1 calc R U P C 1
C8' C 0.8282(6) 0.430(3) 0.5877(5) 0.071(8) Uani 0.5 1 d D . P C 2
H8' H 0.806180 0.519806 0.575972 0.085 Uiso 0.5 1 calc R U P C 2
C9 C 0.8447(5) 0.3590(14) 0.5409(4) 0.098(4) Uani 1 1 d D . . . .
H9A H 0.887127 0.325960 0.541017 0.147 Uiso 0.5 1 calc R U P C 1
H9B H 0.812999 0.295349 0.520745 0.147 Uiso 0.5 1 calc R U P C 1
H9C H 0.838248 0.452116 0.525769 0.147 Uiso 0.5 1 calc R U P C 1
H9D H 0.874432 0.417597 0.528636 0.147 Uiso 0.5 1 calc R U P C 2
H9E H 0.864124 0.268263 0.551325 0.147 Uiso 0.5 1 calc R U P C 2
H9F H 0.806032 0.346478 0.513418 0.147 Uiso 0.5 1 calc R U P C 2
C10 C 0.9299(5) 0.5448(15) 0.6167(4) 0.108(5) Uani 1 1 d . . . . .
H10A H 0.905876 0.615473 0.592815 0.130 Uiso 1 1 calc R U . . .
H10B H 0.951867 0.485442 0.596756 0.130 Uiso 1 1 calc R U . . .
C11 C 1.0274(3) 0.5514(9) 0.6955(3) 0.0492(19) Uani 1 1 d . . . . .
H11A H 1.026047 0.452869 0.696672 0.059 Uiso 1 1 calc R U . . .
C12 C 0.9807(4) 0.6214(11) 0.6573(3) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.9851(4) 0.7644(13) 0.6554(4) 0.071(3) Uani 1 1 d . . . . .
H13 H 0.955267 0.815266 0.630211 0.085 Uiso 1 1 calc R U . . .
C14 C 1.0325(5) 0.8332(11) 0.6899(4) 0.076(3) Uani 1 1 d . . . . .
H14A H 1.035281 0.931548 0.688962 0.092 Uiso 1 1 calc R U . . .
C15 C 1.0771(4) 0.7559(9) 0.7269(3) 0.053(2) Uani 1 1 d . . . . .
H15 H 1.110530 0.804178 0.749866 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6289(3) 0.5937(9) 0.4738(3) 0.0435(19) Uani 1 1 d . . . . .
C17 C 0.6922(3) 0.6729(8) 0.4871(3) 0.0410(18) Uani 1 1 d . . . . .
C18 C 0.7035(3) 0.7742(9) 0.5263(3) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.672210 0.791703 0.544301 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7385(3) 0.6495(10) 0.4607(3) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.731428 0.582465 0.433985 0.064 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 O1 2.244(5) 5_666 ?
Cd1 O1 2.244(5) . ?
Cd1 N1 2.334(6) . ?
Cd1 N1 2.334(6) 5_666 ?
Cd1 O1W 2.335(6) 5_666 ?
Cd1 O1W 2.335(6) . ?
Cd2 O3 2.291(6) . ?
Cd2 O2W 2.297(5) . ?
Cd2 N4 2.307(6) 2_756 ?
Cd2 O3W 2.359(6) . ?
Cd2 N3 2.361(6) . ?
Cd2 N2 2.375(7) . ?
S1 O6 1.438(6) . ?
S1 O5 1.461(7) . ?
S1 O4 1.463(6) . ?
S1 O3 1.475(6) . ?
O1 C16 1.246(9) . ?
O2 C16 1.250(9) . ?
N1 C5 1.326(10) . ?
N1 C1 1.347(8) . ?
N2 C6 1.382(10) . ?
N2 C7 1.459(12) . ?
N2 C7' 1.463(12) . ?
N3 C10 1.390(11) . ?
N3 C8 1.496(13) . ?
N3 C8' 1.500(12) . ?
N4 C15 1.296(10) . ?
N4 C11 1.346(9) . ?
C1 C2 1.380(10) . ?
C2 C3 1.358(11) . ?
C2 C6 1.515(9) . ?
C3 C4 1.375(10) . ?
C4 C5 1.350(11) . ?
C7 C8 1.463(17) . ?
C7' C8' 1.469(17) . ?
C8 C9 1.522(14) . ?
C8' C9 1.524(14) . ?
C10 C12 1.503(12) . ?
C11 C12 1.392(10) . ?
C12 C13 1.353(13) . ?
C13 C14 1.344(13) . ?
C14 C15 1.387(11) . ?
C16 C17 1.509(9) . ?
C17 C19 1.368(10) . ?
C17 C18 1.385(11) . ?
C18 C19 1.400(10) 7_666 ?

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 180.00(12) 5_666 . ?
O1 Cd1 N1 91.1(2) 5_666 . ?
O1 Cd1 N1 88.9(2) . . ?
O1 Cd1 N1 88.9(2) 5_666 5_666 ?
O1 Cd1 N1 91.1(2) . 5_666 ?
N1 Cd1 N1 180.0(2) . 5_666 ?
O1 Cd1 O1W 86.6(2) 5_666 5_666 ?
O1 Cd1 O1W 93.4(2) . 5_666 ?
N1 Cd1 O1W 85.8(2) . 5_666 ?
N1 Cd1 O1W 94.2(2) 5_666 5_666 ?
O1 Cd1 O1W 93.4(2) 5_666 . ?
O1 Cd1 O1W 86.6(2) . . ?
N1 Cd1 O1W 94.2(2) . . ?
N1 Cd1 O1W 85.8(2) 5_666 . ?
O1W Cd1 O1W 180.0 5_666 . ?
O3 Cd2 O2W 86.6(2) . . ?
O3 Cd2 N4 89.5(2) . 2_756 ?
O2W Cd2 N4 86.86(19) . 2_756 ?
O3 Cd2 O3W 170.4(2) . . ?
O2W Cd2 O3W 85.10(19) . . ?
N4 Cd2 O3W 94.9(2) 2_756 . ?
O3 Cd2 N3 96.4(2) . . ?
O2W Cd2 N3 164.2(2) . . ?
N4 Cd2 N3 108.6(2) 2_756 . ?
O3W Cd2 N3 90.3(2) . . ?
O3 Cd2 N2 95.0(3) . . ?
O2W Cd2 N2 89.1(2) . . ?
N4 Cd2 N2 173.8(3) 2_756 . ?
O3W Cd2 N2 80.0(3) . . ?
N3 Cd2 N2 75.3(2) . . ?
O6 S1 O5 110.7(4) . . ?
O6 S1 O4 110.3(4) . . ?
O5 S1 O4 110.3(4) . . ?
O6 S1 O3 108.1(4) . . ?
O5 S1 O3 107.9(5) . . ?
O4 S1 O3 109.5(4) . . ?
C16 O1 Cd1 125.9(5) . . ?
S1 O3 Cd2 138.2(4) . . ?
C5 N1 C1 116.3(7) . . ?
C5 N1 Cd1 123.5(5) . . ?
C1 N1 Cd1 120.1(5) . . ?
C6 N2 C7 128.8(10) . . ?
C6 N2 C7' 108.6(10) . . ?
C6 N2 Cd2 121.2(5) . . ?
C7 N2 Cd2 105.7(8) . . ?
C7' N2 Cd2 107.1(8) . . ?
C10 N3 C8 124.0(9) . . ?
C10 N3 C8' 110.6(10) . . ?
C10 N3 Cd2 124.9(7) . . ?
C8 N3 Cd2 107.7(6) . . ?
C8' N3 Cd2 107.7(6) . . ?
C15 N4 C11 117.3(7) . . ?
C15 N4 Cd2 119.3(6) . 2_756 ?
C11 N4 Cd2 123.2(5) . 2_756 ?
N1 C1 C2 123.9(7) . . ?
C3 C2 C1 117.1(7) . . ?
C3 C2 C6 122.6(7) . . ?
C1 C2 C6 120.3(8) . . ?
C2 C3 C4 120.2(8) . . ?
C5 C4 C3 118.6(8) . . ?
N1 C5 C4 123.9(7) . . ?
N2 C6 C2 118.2(7) . . ?
N2 C7 C8 111.9(11) . . ?
N2 C7' C8' 110.9(11) . . ?
C7 C8 N3 108.3(14) . . ?
C7 C8 C9 107.2(12) . . ?
N3 C8 C9 114.8(11) . . ?
C7' C8' N3 110.1(15) . . ?
C7' C8' C9 106.8(13) . . ?
N3 C8' C9 114.5(10) . . ?
N3 C10 C12 119.2(8) . . ?
N4 C11 C12 123.3(8) . . ?
C13 C12 C11 117.1(8) . . ?
C13 C12 C10 119.8(9) . . ?
C11 C12 C10 123.0(10) . . ?
C14 C13 C12 120.2(9) . . ?
C13 C14 C15 119.3(9) . . ?
N4 C15 C14 122.8(9) . . ?
O1 C16 O2 126.3(7) . . ?
O1 C16 C17 116.5(7) . . ?
O2 C16 C17 117.2(7) . . ?
C19 C17 C18 118.8(6) . . ?
C19 C17 C16 121.8(7) . . ?
C18 C17 C16 119.3(7) . . ?
C17 C18 C19 120.8(7) . 7_666 ?
C17 C19 C18 120.4(8) . 7_666 ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_d10055
_database_code_depnum_ccdc_archive 'CCDC 1897815'
loop_
_audit_author_name
_audit_author_address
'Shan Gao' 'Heilongjiang University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-14 downloaded from the CCDC.
;

_vrf_PLAT342_d10055              
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............     0.0255 Ang.
RESPONSE: Crystal weakly diffracting
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd (C15 H20 N4) (C8 H4 O4), (C H4 O)'
_chemical_formula_sum            'C24 H28 Cd N4 O5'
_chemical_formula_weight         564.90

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   10.5103(11)
_cell_length_b                   18.4362(11)
_cell_length_c                   12.6751(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2456.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    897
_cell_measurement_theta_min      3.8260
_cell_measurement_theta_max      21.5010

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.931
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_reflns_number            7264
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.214
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_point_group_measured_fraction_full 0.869
_reflns_number_total             5131
_reflns_number_gt                2812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_max     0.535
_reflns_Friedel_fraction_full    0.730

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5131
_refine_ls_number_parameters     309
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.37671(9) 0.51623(5) 1.01381(18) 0.0448(3) Uani 1 1 d . . . . .
O1 O 0.3514(13) 0.4194(6) 1.1234(9) 0.066(3) Uani 1 1 d . . . . .
O2 O 0.1939(12) 0.3798(7) 1.0238(15) 0.094(5) Uani 1 1 d . . . . .
O3 O 0.1544(15) 0.1931(7) 1.5286(13) 0.093(5) Uani 1 1 d . . . . .
O4 O 0.0735(11) 0.1152(5) 1.4110(8) 0.057(3) Uani 1 1 d . . . . .
O5 O -0.0399(17) 0.3588(10) 0.9433(12) 0.116(6) Uani 1 1 d . . . . .
H5O H 0.033384 0.365407 0.967984 0.173 Uiso 1 1 d R U . . .
N1 N 0.5025(15) 0.5632(7) 1.4082(9) 0.057(4) Uani 1 1 d . . . . .
N2 N 0.2173(13) 0.5690(9) 1.1228(9) 0.058(4) Uani 1 1 d . . . . .
H2B H 0.233684 0.615705 1.118988 0.070 Uiso 1 1 calc R U . . .
N3 N 0.1847(14) 0.5230(8) 0.9058(11) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.150784 0.479494 0.910493 0.062 Uiso 1 1 calc R U . . .
N4 N 0.4356(13) 0.4545(8) 0.6132(10) 0.055(3) Uani 1 1 d . . . . .
C1 C 0.524(2) 0.6358(9) 1.4111(14) 0.071(6) Uani 1 1 d . . . . .
H1 H 0.593116 0.653586 1.448906 0.085 Uiso 1 1 calc R U . . .
C2 C 0.447(2) 0.6823(11) 1.3602(18) 0.095(7) Uani 1 1 d . . . . .
H2A H 0.461281 0.731889 1.366003 0.114 Uiso 1 1 calc R U . . .
C3 C 0.349(2) 0.6578(10) 1.3002(14) 0.081(7) Uani 1 1 d . . . . .
H3A H 0.298983 0.690639 1.262637 0.098 Uiso 1 1 calc R U . . .
C4 C 0.3215(18) 0.5840(9) 1.2948(11) 0.055(4) Uani 1 1 d . . . . .
C5 C 0.4057(18) 0.5400(10) 1.3533(14) 0.052(5) Uani 1 1 d . . . . .
H5 H 0.390856 0.490260 1.352749 0.063 Uiso 1 1 calc R U . . .
C6 C 0.208(2) 0.5555(10) 1.2392(13) 0.053(5) Uani 1 1 d . . . . .
H6A H 0.132236 0.578808 1.266719 0.063 Uiso 1 1 calc R U . . .
H6B H 0.200687 0.503793 1.252061 0.063 Uiso 1 1 calc R U . . .
C7 C 0.094(2) 0.5629(19) 1.0745(14) 0.078(9) Uani 1 1 d . . . . .
H7A H 0.038726 0.600335 1.103100 0.094 Uiso 1 1 calc R U . . .
H7B H 0.057079 0.516313 1.093227 0.094 Uiso 1 1 calc R U . . .
C8 C 0.095(3) 0.570(2) 0.957(2) 0.111(13) Uani 1 1 d . . . . .
H8 H 0.122209 0.619287 0.941736 0.134 Uiso 1 1 calc R U . . .
C9 C -0.040(3) 0.564(2) 0.9237(19) 0.162(15) Uani 1 1 d . . . . .
H9A H -0.090187 0.597771 0.963698 0.243 Uiso 1 1 calc R U . . .
H9B H -0.046432 0.575424 0.850013 0.243 Uiso 1 1 calc R U . . .
H9C H -0.070081 0.515716 0.935863 0.243 Uiso 1 1 calc R U . . .
C10 C 0.196(2) 0.5357(12) 0.7953(15) 0.061(6) Uani 1 1 d . . . . .
H10A H 0.236497 0.582479 0.786115 0.074 Uiso 1 1 calc R U . . .
H10B H 0.110221 0.540036 0.767143 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2634(17) 0.4840(9) 0.7306(12) 0.052(4) Uani 1 1 d . . . . .
C12 C 0.3728(16) 0.5015(10) 0.6743(14) 0.045(4) Uani 1 1 d . . . . .
H12 H 0.403925 0.548595 0.679419 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2183(18) 0.4149(11) 0.7248(14) 0.071(5) Uani 1 1 d . . . . .
H13 H 0.143220 0.401850 0.758682 0.085 Uiso 1 1 calc R U . . .
C14 C 0.287(2) 0.3645(11) 0.6670(19) 0.093(8) Uani 1 1 d . . . . .
H14 H 0.262276 0.316176 0.666357 0.112 Uiso 1 1 calc R U . . .
C15 C 0.389(2) 0.3851(9) 0.6124(15) 0.069(5) Uani 1 1 d . . . . .
H15 H 0.431155 0.350634 0.571693 0.083 Uiso 1 1 calc R U . . .
C16 C 0.257(2) 0.3807(10) 1.1071(15) 0.062(5) Uani 1 1 d . . . . .
C17 C 0.2223(16) 0.3240(8) 1.1904(12) 0.046(4) Uani 1 1 d . . . . .
C18 C 0.2748(17) 0.3306(8) 1.2881(15) 0.058(5) Uani 1 1 d . . . . .
H18 H 0.333605 0.367228 1.300920 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2424(17) 0.2842(9) 1.3672(13) 0.061(5) Uani 1 1 d . . . . .
H19 H 0.278752 0.289510 1.433609 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1539(16) 0.2281(8) 1.3487(13) 0.053(4) Uani 1 1 d . . . . .
C21 C 0.1034(16) 0.2199(9) 1.2483(14) 0.064(5) Uani 1 1 d . . . . .
H21 H 0.049197 0.181579 1.232219 0.077 Uiso 1 1 calc R U . . .
C22 C 0.1364(17) 0.2709(10) 1.1726(12) 0.059(4) Uani 1 1 d . . . . .
H22 H 0.097665 0.268395 1.106722 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1273(17) 0.1763(10) 1.4347(14) 0.062(5) Uani 1 1 d . . . . .
C24 C -0.130(3) 0.354(2) 1.031(4) 0.174(14) Uani 1 1 d . . . . .
H24A H -0.085958 0.338315 1.093153 0.261 Uiso 1 1 calc R U . . .
H24B H -0.194697 0.318708 1.013443 0.261 Uiso 1 1 calc R U . . .
H24C H -0.168508 0.399996 1.042531 0.261 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 O1 2.278(11) . ?
Cd1 O4 2.303(10) 3_554 ?
Cd1 N1 2.356(13) 2_664 ?
Cd1 N2 2.380(13) . ?
Cd1 N4 2.402(14) 2_665 ?
Cd1 N3 2.442(15) . ?
O1 C16 1.24(2) . ?
O2 C16 1.25(2) . ?
O3 C23 1.26(2) . ?
O4 C23 1.30(2) . ?
O5 C24 1.46(4) . ?
N1 C5 1.31(2) . ?
N1 C1 1.36(2) . ?
N2 C7 1.44(2) . ?
N2 C6 1.50(2) . ?
N3 C10 1.42(2) . ?
N3 C8 1.43(3) . ?
N4 C12 1.34(2) . ?
N4 C15 1.37(2) . ?
C1 C2 1.34(2) . ?
C2 C3 1.36(3) . ?
C3 C4 1.39(2) . ?
C4 C5 1.41(2) . ?
C4 C6 1.48(3) . ?
C7 C8 1.49(2) . ?
C8 C9 1.49(4) . ?
C10 C11 1.45(3) . ?
C11 C13 1.36(2) . ?
C11 C12 1.39(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.33(3) . ?
C16 C17 1.53(2) . ?
C17 C22 1.35(2) . ?
C17 C18 1.36(2) . ?
C18 C19 1.36(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.39(2) . ?
C20 C23 1.48(2) . ?
C21 C22 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O4 173.2(5) . 3_554 ?
O1 Cd1 N1 85.5(4) . 2_664 ?
O4 Cd1 N1 92.8(4) 3_554 2_664 ?
O1 Cd1 N2 83.3(5) . . ?
O4 Cd1 N2 99.5(5) 3_554 . ?
N1 Cd1 N2 164.5(6) 2_664 . ?
O1 Cd1 N4 87.3(5) . 2_665 ?
O4 Cd1 N4 86.1(4) 3_554 2_665 ?
N1 Cd1 N4 89.7(5) 2_664 2_665 ?
N2 Cd1 N4 100.5(5) . 2_665 ?
O1 Cd1 N3 106.6(5) . . ?
O4 Cd1 N3 80.2(4) 3_554 . ?
N1 Cd1 N3 99.1(5) 2_664 . ?
N2 Cd1 N3 73.9(4) . . ?
N4 Cd1 N3 164.0(5) 2_665 . ?
C16 O1 Cd1 116.3(12) . . ?
C23 O4 Cd1 117.2(10) . 3_545 ?
C5 N1 C1 117.9(16) . . ?
C5 N1 Cd1 121.3(12) . 2_665 ?
C1 N1 Cd1 120.5(12) . 2_665 ?
C7 N2 C6 110.3(15) . . ?
C7 N2 Cd1 110.9(12) . . ?
C6 N2 Cd1 123.3(12) . . ?
C10 N3 C8 113.8(19) . . ?
C10 N3 Cd1 119.5(13) . . ?
C8 N3 Cd1 108.5(14) . . ?
C12 N4 C15 115.8(15) . . ?
C12 N4 Cd1 124.3(12) . 2_664 ?
C15 N4 Cd1 119.9(11) . 2_664 ?
C2 C1 N1 121.0(18) . . ?
C1 C2 C3 121.0(19) . . ?
C2 C3 C4 120.4(19) . . ?
C3 C4 C5 114.1(18) . . ?
C3 C4 C6 122.3(17) . . ?
C5 C4 C6 123.4(17) . . ?
N1 C5 C4 125.5(17) . . ?
C4 C6 N2 110.9(16) . . ?
N2 C7 C8 114(2) . . ?
N3 C8 C9 117(3) . . ?
N3 C8 C7 114(3) . . ?
C9 C8 C7 106(3) . . ?
N3 C10 C11 119.3(18) . . ?
C13 C11 C12 118.5(16) . . ?
C13 C11 C10 118.5(19) . . ?
C12 C11 C10 123.0(17) . . ?
N4 C12 C11 123.7(16) . . ?
C11 C13 C14 118.2(17) . . ?
C15 C14 C13 120.3(18) . . ?
C14 C15 N4 123.3(17) . . ?
O1 C16 O2 125.2(17) . . ?
O1 C16 C17 118.1(17) . . ?
O2 C16 C17 116.5(18) . . ?
C22 C17 C18 119.2(14) . . ?
C22 C17 C16 122.7(15) . . ?
C18 C17 C16 118.0(16) . . ?
C17 C18 C19 120.8(17) . . ?
C18 C19 C20 120.3(16) . . ?
C21 C20 C19 118.9(14) . . ?
C21 C20 C23 122.3(16) . . ?
C19 C20 C23 118.5(16) . . ?
C22 C21 C20 117.7(16) . . ?
C17 C22 C21 122.9(15) . . ?
O3 C23 O4 122.1(15) . . ?
O3 C23 C20 119.6(18) . . ?
O4 C23 C20 118.3(16) . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.104

