# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_bpba
_database_code_depnum_ccdc_archive 'CCDC 2031703'
loop_
_audit_author_name
_audit_author_address
'Rong-Rong Zhu'
;Yunnan University
China
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N4 O2, 2(H2 O)'
_chemical_formula_sum            'C22 H22 N4 O4'
_chemical_formula_weight         406.43

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'

_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                   4.6257(3)
_cell_length_b                   22.0943(15)
_cell_length_c                   10.1647(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.715(2)
_cell_angle_gamma                90
_cell_volume                     1013.37(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2050
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      26.94

_exptl_crystal_description       needle
_exptl_crystal_colour            brownness
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8162
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             2317
_reflns_number_gt                1568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.4773P] 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         2245
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
O1 O 0.3360(3) 0.36234(6) 0.81218(13) 0.0314(3) Uani 1 1 d . . . . .
N2 N 0.1965(3) 0.29761(6) 0.63434(15) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.2143 0.2910 0.5511 0.030 Uiso 1 1 calc R U . . .
N1 N -0.2384(3) 0.22241(7) 0.85312(16) 0.0296(4) Uani 1 1 d . . . . .
C2 C 0.0201(4) 0.25614(8) 0.68594(19) 0.0235(4) Uani 1 1 d . . . . .
C7 C 0.5145(4) 0.37921(8) 0.6121(2) 0.0269(4) Uani 1 1 d . . . . .
H7 H 0.5150 0.3637 0.5250 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3440(4) 0.34684(8) 0.69652(19) 0.0259(4) Uani 1 1 d . . . . .
C1 C -0.0705(4) 0.26361(8) 0.80693(19) 0.0266(4) Uani 1 1 d . . . . .
H1 H -0.0117 0.2991 0.8587 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8355(4) 0.46478(8) 0.5733(2) 0.0276(4) Uani 1 1 d . . . . .
C11 C 0.9790(4) 0.48853(8) 0.3642(2) 0.0291(4) Uani 1 1 d . . . . .
H11 H 0.9647 0.4802 0.2713 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0700(4) 0.20449(8) 0.6100(2) 0.0294(4) Uani 1 1 d . . . . .
H3 H -0.0100 0.1979 0.5276 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6682(4) 0.42933(8) 0.6531(2) 0.0286(4) Uani 1 1 d . . . . .
H8 H 0.6695 0.4433 0.7416 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8166(4) 0.45439(8) 0.4363(2) 0.0295(5) Uani 1 1 d . . . . .
H10 H 0.6899 0.4233 0.3918 0.035 Uiso 1 1 calc R U . . .
C5 C -0.3260(4) 0.17354(9) 0.7769(2) 0.0323(5) Uani 1 1 d . . . . .
H5 H -0.4483 0.1448 0.8080 0.039 Uiso 1 1 calc R U . . .
C4 C -0.2480(5) 0.16281(9) 0.6558(2) 0.0337(5) Uani 1 1 d . . . . .
H4 H -0.3151 0.1275 0.6047 0.040 Uiso 1 1 calc R U . . .
O1WA O 0.2429(7) 0.46606(14) 0.9555(3) 0.0448(8) Uani 0.5 1 d G . P A 1
H1WA H 0.4064 0.4805 1.0045 0.067 Uiso 0.5 1 d G U P A 1
H1WB H 0.1103 0.4729 1.0024 0.067 Uiso 0.5 1 d G U P A 1
O1WB O 0.3275(7) 0.55139(14) 0.9985(3) 0.0468(8) Uani 0.5 1 d . . P B 2
H1WC H 0.4305 0.5787 1.0502 0.070 Uiso 0.5 1 d R U P B 2
H1WD H 0.1752 0.5449 1.0338 0.070 Uiso 0.5 1 d R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.233(2) . ?
N2 C6 1.363(2) . ?
N2 C2 1.403(2) . ?
N2 H2 0.8800 . ?
N1 C5 1.339(3) . ?
N1 C1 1.346(2) . ?
C2 C3 1.389(3) . ?
C2 C1 1.394(3) . ?
C7 C8 1.332(3) . ?
C7 C6 1.472(3) . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?
C9 C10 1.394(3) . ?
C9 C11 1.401(3) 3_766 ?
C9 C8 1.465(3) . ?
C11 C10 1.383(3) . ?
C11 C9 1.401(3) 3_766 ?
C11 H11 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C5 C4 1.378(3) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
O1WA H1WA 0.8695 . ?
O1WA H1WB 0.8696 . ?
O1WB H1WC 0.8702 . ?
O1WB H1WD 0.8698 . ?

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
C6 N2 C2 128.36(16) . . ?
C6 N2 H2 115.8 . . ?
C2 N2 H2 115.8 . . ?
C5 N1 C1 117.91(17) . . ?
C3 C2 C1 118.38(17) . . ?
C3 C2 N2 117.20(17) . . ?
C1 C2 N2 124.42(17) . . ?
C8 C7 C6 122.63(18) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
O1 C6 N2 123.16(17) . . ?
O1 C6 C7 123.57(17) . . ?
N2 C6 C7 113.27(16) . . ?
N1 C1 C2 122.44(17) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C10 C9 C11 118.13(17) . 3_766 ?
C10 C9 C8 122.69(17) . . ?
C11 C9 C8 119.18(19) 3_766 . ?
C10 C11 C9 120.73(19) . 3_766 ?
C10 C11 H11 119.6 . . ?
C9 C11 H11 119.6 3_766 . ?
C4 C3 C2 119.27(18) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C7 C8 C9 125.57(19) . . ?
C7 C8 H8 117.2 . . ?
C9 C8 H8 117.2 . . ?
C11 C10 C9 121.14(18) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N1 C5 C4 123.39(18) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C4 C3 118.59(18) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
H1WA O1WA H1WB 104.6 . . ?
H1WC O1WB H1WD 104.5 . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.048

_shelxl_version_number           2014-3


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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2031707'
loop_
_audit_author_name
_audit_author_address
'Rong-Rong Zhu'
;Yunnan University
China
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H48 Cd2 N8 O14, 5(H2 O)'
_chemical_formula_sum            'C62 H58 Cd2 N8 O19'
_chemical_formula_weight         1443.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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                   10.4338(3)
_cell_length_b                   11.3666(3)
_cell_length_c                   13.9471(4)
_cell_angle_alpha                113.5200(10)
_cell_angle_beta                 92.3600(10)
_cell_angle_gamma                94.6500(10)
_cell_volume                     1506.77(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6319
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2201
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1271 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8459. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17422
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4870
_reflns_number_total             6147
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+2.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2WA) \\sim Ueq, Uanis(O2WB) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O2WB) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(O2WB)=Sof(H2WC)=Sof(H2WD)=1-FVAR(1)
 Sof(O2WA)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
4.a Riding coordinates:
 O2WA(H2WA,H2WB), O1W(H1WA,H1WB), O2WB(H2WC,H2WD)
4.b Free rotating group:
 O3W(H3WA,H3WB)
4.c Ternary CH refined with riding coordinates:
 C16(H16), C15(H15), C7(H7), C8(H8)
4.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C24(H24), C18(H18), C1(H1), C11(H11), C14(H14), C22(H22), C28(H28),
 C10(H10), C21(H21), C26(H26), C13(H13), C3(H3A), C4(H4), C5(H5), C20(H20)
4.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63194(3) -0.07724(3) 0.05773(2) 0.02949(10) Uani 1 1 d . . . . .
O1 O 0.4539(3) -0.1733(3) 0.0965(2) 0.0358(7) Uani 1 1 d . . . . .
O2 O 0.3496(3) -0.0798(3) 0.0097(2) 0.0387(7) Uani 1 1 d . . . . .
O4 O -0.1382(3) -0.0702(3) 0.0529(2) 0.0411(7) Uani 1 1 d . . . . .
O3 O -0.2332(3) -0.2158(3) 0.0999(3) 0.0463(8) Uani 1 1 d . . . . .
N4 N 1.6057(3) 1.7782(3) 0.8861(2) 0.0283(7) Uani 1 1 d . . . . .
O6 O 0.8392(3) 0.5182(3) 0.5360(2) 0.0509(8) Uani 1 1 d . . . . .
N1 N 0.6461(3) 0.0815(3) 0.2238(2) 0.0328(8) Uani 1 1 d . . . . .
O5 O 0.1070(3) -0.4273(3) 0.1997(3) 0.0571(9) Uani 1 1 d . . . . .
O7 O 1.4175(3) 1.3842(3) 0.5474(2) 0.0607(10) Uani 1 1 d . . . . .
N2 N 0.8154(3) 0.4029(3) 0.3587(3) 0.0355(8) Uani 1 1 d . . . . .
H2 H 0.8469 0.4031 0.3012 0.043 Uiso 1 1 calc R U . . .
N3 N 1.4083(3) 1.4800(3) 0.7238(3) 0.0386(9) Uani 1 1 d . . . . .
C24 C 0.1103(4) -0.1522(4) 0.0730(3) 0.0331(9) Uani 1 1 d . . . . .
H24 H 0.1085 -0.0898 0.0437 0.040 Uiso 1 1 calc R U . . .
C18 C 1.5219(3) 1.6723(3) 0.8531(3) 0.0282(8) Uani 1 1 d . . . . .
H18 H 1.4730 1.6553 0.9030 0.034 Uiso 1 1 calc R U . . .
C30 C -0.1339(4) -0.1601(4) 0.0821(3) 0.0332(9) Uani 1 1 d . . . . .
O3W O 0.8708(5) 0.4111(4) 0.1602(3) 0.0833(14) Uani 1 1 d G . . . .
H3WA H 0.8231 0.4374 0.1217 0.125 Uiso 1 1 d G U . . .
H3WB H 0.9474 0.4497 0.1640 0.125 Uiso 1 1 d G U . . .
C29 C 0.3517(4) -0.1443(3) 0.0630(3) 0.0312(9) Uani 1 1 d . . . . .
C25 C -0.0044(4) -0.2029(3) 0.0982(3) 0.0325(9) Uani 1 1 d . . . . .
C23 C 0.2266(4) -0.1945(3) 0.0916(3) 0.0307(9) Uani 1 1 d . . . . .
C1 C 0.7205(4) 0.1923(3) 0.2470(3) 0.0327(9) Uani 1 1 d . . . . .
H1 H 0.7621 0.2052 0.1922 0.039 Uiso 1 1 calc R U . . .
C11 C 1.1689(4) 0.9503(4) 0.4394(3) 0.0356(10) Uani 1 1 d . . . . .
H11 H 1.2084 0.9472 0.3784 0.043 Uiso 1 1 calc R U . . .
C14 C 1.0778(4) 0.9459(4) 0.6201(3) 0.0349(9) Uani 1 1 d . . . . .
H14 H 1.0547 0.9414 0.6838 0.042 Uiso 1 1 calc R U . . .
C16 C 1.2347(4) 1.3187(3) 0.6179(3) 0.0335(9) Uani 1 1 d . . . . .
H16 H 1.2188 1.3068 0.6838 0.040 Uiso 1 1 calc R U . . .
C22 C 1.6753(4) 1.8013(4) 0.8155(3) 0.0334(9) Uani 1 1 d . . . . .
H22 H 1.7361 1.8758 0.8385 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7399(4) 0.2894(3) 0.3477(3) 0.0312(9) Uani 1 1 d . . . . .
C27 C 0.1159(4) -0.3363(4) 0.1575(4) 0.0400(10) Uani 1 1 d . . . . .
C19 C 1.5031(3) 1.5861(4) 0.7488(3) 0.0302(9) Uani 1 1 d . . . . .
C28 C 0.2299(4) -0.2856(4) 0.1353(3) 0.0363(10) Uani 1 1 d . . . . .
H28 H 0.3098 -0.3124 0.1495 0.044 Uiso 1 1 calc R U . . .
C10 C 1.0953(4) 0.8426(4) 0.4371(3) 0.0342(9) Uani 1 1 d . . . . .
H10 H 1.0839 0.7667 0.3739 0.041 Uiso 1 1 calc R U . . .
C15 C 1.2107(4) 1.1905(4) 0.5193(3) 0.0356(10) Uani 1 1 d . . . . .
H15 H 1.2799 1.1850 0.4706 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8840(4) 0.6286(4) 0.4225(3) 0.0367(10) Uani 1 1 d . . . . .
H7 H 0.9538 0.6114 0.3732 0.044 Uiso 1 1 calc R U . . .
C12 C 1.1860(4) 1.0645(4) 0.5310(3) 0.0344(10) Uani 1 1 d . . . . .
C21 C 1.6611(4) 1.7204(4) 0.7111(3) 0.0379(10) Uani 1 1 d . . . . .
H21 H 1.7108 1.7397 0.6627 0.046 Uiso 1 1 calc R U . . .
C26 C -0.0003(4) -0.2943(4) 0.1403(3) 0.0387(10) Uani 1 1 d . . . . .
H26 H -0.0779 -0.3283 0.1576 0.046 Uiso 1 1 calc R U . . .
C13 C 1.1510(4) 1.0549(4) 0.6234(3) 0.0363(10) Uani 1 1 d . . . . .
H13 H 1.1776 1.1238 0.6892 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6813(4) 0.2693(4) 0.4282(3) 0.0356(10) Uani 1 1 d . . . . .
H3A H 0.6937 0.3326 0.4982 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9150(4) 0.7590(4) 0.5172(3) 0.0350(10) Uani 1 1 d . . . . .
H8 H 0.9032 0.7492 0.5845 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6044(4) 0.1549(4) 0.4039(3) 0.0383(10) Uani 1 1 d . . . . .
H4 H 0.5621 0.1392 0.4573 0.046 Uiso 1 1 calc R U . . .
C17 C 1.3635(4) 1.3939(4) 0.6256(3) 0.0389(10) Uani 1 1 d . . . . .
C9 C 1.0375(4) 0.8428(4) 0.5253(3) 0.0331(9) Uani 1 1 d . . . . .
C5 C 0.5892(4) 0.0633(4) 0.3018(3) 0.0372(10) Uani 1 1 d . . . . .
H5 H 0.5366 -0.0153 0.2864 0.045 Uiso 1 1 calc R U . . .
C20 C 1.5742(4) 1.6107(4) 0.6765(3) 0.0370(10) Uani 1 1 d . . . . .
H20 H 1.5637 1.5536 0.6044 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8461(4) 0.5134(4) 0.4480(3) 0.0380(10) Uani 1 1 d . . . . .
O2WA O 0.6940(6) 0.5413(5) 0.0929(4) 0.078(2) Uani 0.690(7) 1 d . U P A 2
H2WA H 0.6122 0.5417 0.1099 0.116 Uiso 0.690(7) 1 d R U P A 2
H2WB H 0.6696 0.6065 0.0727 0.116 Uiso 0.690(7) 1 d R U P A 2
C31 C 0.2243(5) -0.4683(6) 0.2268(5) 0.0781(19) Uani 1 1 d . . . . .
H31A H 0.2659 -0.5156 0.1628 0.117 Uiso 1 1 calc R U . . .
H31B H 0.2049 -0.5246 0.2634 0.117 Uiso 1 1 calc R U . . .
H31C H 0.2824 -0.3926 0.2727 0.117 Uiso 1 1 calc R U . . .
O1W O 1.0028(7) 0.1761(7) 0.1446(6) 0.070(2) Uani 0.5 1 d . U P . .
H1WA H 1.0122 0.2481 0.1301 0.106 Uiso 0.5 1 d R U P . .
H1WB H 1.0541 0.1223 0.1067 0.106 Uiso 0.5 1 d R U P . .
O2WB O 0.5009(14) 0.5743(10) 0.0595(8) 0.072(4) Uani 0.310(7) 1 d . U P A 1
H2WC H 0.5200 0.6559 0.0624 0.109 Uiso 0.310(7) 1 d R U P A 1
H2WD H 0.5960 0.5871 0.0628 0.109 Uiso 0.310(7) 1 d R U P A 1
H3 H 1.367(4) 1.474(4) 0.771(4) 0.053(15) Uiso 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 2.272(3) . ?
Cd1 O2 2.325(3) 2_655 ?
Cd1 O4 2.398(3) 1_655 ?
Cd1 O3 2.415(3) 1_655 ?
Cd1 N4 2.288(3) 1_434 ?
Cd1 N1 2.288(3) . ?
Cd1 C30 2.745(4) 1_655 ?
O1 C29 1.267(5) . ?
O2 Cd1 2.325(3) 2_655 ?
O2 C29 1.235(5) . ?
O4 Cd1 2.398(3) 1_455 ?
O4 C30 1.246(5) . ?
O3 Cd1 2.415(3) 1_455 ?
O3 C30 1.255(4) . ?
N4 Cd1 2.288(3) 1_676 ?
N4 C18 1.334(4) . ?
N4 C22 1.342(5) . ?
O6 C6 1.211(5) . ?
N1 C1 1.337(4) . ?
N1 C5 1.339(5) . ?
O5 C27 1.378(5) . ?
O5 C31 1.433(6) . ?
O7 C17 1.218(5) . ?
N2 H2 0.8800 . ?
N2 C2 1.406(5) . ?
N2 C6 1.373(5) . ?
N3 C19 1.413(4) . ?
N3 C17 1.362(5) . ?
N3 H3 0.83(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C24 C23 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(5) . ?
C30 Cd1 2.745(4) 1_455 ?
C30 C25 1.510(6) . ?
O3W H3WA 0.8694 . ?
O3W H3WB 0.8697 . ?
C29 C23 1.515(5) . ?
C25 C26 1.385(6) . ?
C23 C28 1.398(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(5) . ?
C11 C12 1.403(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(5) . ?
C14 C9 1.391(5) . ?
C16 H16 1.0000 . ?
C16 C15 1.545(5) . ?
C16 C7 1.594(6) 2_776 ?
C16 C17 1.509(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.371(5) . ?
C2 C3 1.387(5) . ?
C27 C28 1.380(5) . ?
C27 C26 1.385(6) . ?
C19 C20 1.378(5) . ?
C28 H28 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.392(6) . ?
C15 H15 1.0000 . ?
C15 C12 1.509(6) . ?
C15 C8 1.615(6) 2_776 ?
C7 C16 1.594(6) 2_776 ?
C7 H7 1.0000 . ?
C7 C8 1.540(5) . ?
C7 C6 1.516(6) . ?
C12 C13 1.396(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(5) . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(5) . ?
C8 C15 1.615(6) 2_776 ?
C8 H8 1.0000 . ?
C8 C9 1.503(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
O2WA H2WA 0.8948 . ?
O2WA H2WB 0.9405 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1W H1WA 0.9177 . ?
O1W H1WB 0.8699 . ?
O2WB H2WC 0.9163 . ?
O2WB H2WD 0.9885 . ?

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 O2 130.08(10) . 2_655 ?
O1 Cd1 O4 144.95(10) . 1_655 ?
O1 Cd1 O3 90.82(10) . 1_655 ?
O1 Cd1 N4 91.42(10) . 1_434 ?
O1 Cd1 N1 89.05(10) . . ?
O1 Cd1 C30 118.00(11) . 1_655 ?
O2 Cd1 O4 84.95(10) 2_655 1_655 ?
O2 Cd1 O3 138.89(9) 2_655 1_655 ?
O2 Cd1 C30 111.85(11) 2_655 1_655 ?
O4 Cd1 O3 54.17(9) 1_655 1_655 ?
O4 Cd1 C30 26.97(10) 1_655 1_655 ?
O3 Cd1 C30 27.20(10) 1_655 1_655 ?
N4 Cd1 O2 85.42(10) 1_434 2_655 ?
N4 Cd1 O4 90.39(10) 1_434 1_655 ?
N4 Cd1 O3 90.25(11) 1_434 1_655 ?
N4 Cd1 C30 90.56(11) 1_434 1_655 ?
N1 Cd1 O2 89.59(11) . 2_655 ?
N1 Cd1 O4 92.75(11) . 1_655 ?
N1 Cd1 O3 95.88(11) . 1_655 ?
N1 Cd1 N4 173.85(12) . 1_434 ?
N1 Cd1 C30 94.63(11) . 1_655 ?
C29 O1 Cd1 111.1(2) . . ?
C29 O2 Cd1 167.5(3) . 2_655 ?
C30 O4 Cd1 92.2(2) . 1_455 ?
C30 O3 Cd1 91.2(3) . 1_455 ?
C18 N4 Cd1 122.4(2) . 1_676 ?
C18 N4 C22 118.5(3) . . ?
C22 N4 Cd1 119.1(2) . 1_676 ?
C1 N1 Cd1 120.1(3) . . ?
C1 N1 C5 118.0(3) . . ?
C5 N1 Cd1 121.6(2) . . ?
C27 O5 C31 118.0(4) . . ?
C2 N2 H2 116.0 . . ?
C6 N2 H2 116.0 . . ?
C6 N2 C2 128.0(3) . . ?
C19 N3 H3 119(3) . . ?
C17 N3 C19 126.2(4) . . ?
C17 N3 H3 114(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(4) . . ?
N4 C18 H18 118.7 . . ?
N4 C18 C19 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
O4 C30 Cd1 60.8(2) . 1_455 ?
O4 C30 O3 122.4(4) . . ?
O4 C30 C25 119.0(3) . . ?
O3 C30 Cd1 61.6(2) . 1_455 ?
O3 C30 C25 118.6(4) . . ?
C25 C30 Cd1 178.6(3) . 1_455 ?
H3WA O3W H3WB 104.5 . . ?
O1 C29 C23 115.8(4) . . ?
O2 C29 O1 124.2(4) . . ?
O2 C29 C23 120.0(4) . . ?
C24 C25 C30 122.2(4) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 C30 118.0(3) . . ?
C24 C23 C29 120.5(4) . . ?
C24 C23 C28 120.7(3) . . ?
C28 C23 C29 118.7(4) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C9 121.3(4) . . ?
C9 C14 H14 119.3 . . ?
C15 C16 H16 112.3 . . ?
C15 C16 C7 89.9(3) . 2_776 ?
C7 C16 H16 112.3 2_776 . ?
C17 C16 H16 112.3 . . ?
C17 C16 C15 113.9(3) . . ?
C17 C16 C7 114.3(3) . 2_776 ?
N4 C22 H22 119.1 . . ?
N4 C22 C21 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C1 C2 N2 116.4(3) . . ?
C3 C2 N2 125.2(3) . . ?
C3 C2 C1 118.4(3) . . ?
O5 C27 C28 124.5(4) . . ?
O5 C27 C26 114.9(3) . . ?
C28 C27 C26 120.6(4) . . ?
C18 C19 N3 116.9(3) . . ?
C20 C19 N3 124.4(3) . . ?
C20 C19 C18 118.6(3) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 H28 120.4 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C9 C10 H10 119.3 . . ?
C16 C15 H15 110.2 . . ?
C16 C15 C8 89.8(3) . 2_776 ?
C12 C15 C16 119.9(4) . . ?
C12 C15 H15 110.2 . . ?
C12 C15 C8 115.1(3) . 2_776 ?
C8 C15 H15 110.2 2_776 . ?
C16 C7 H7 111.6 2_776 . ?
C8 C7 C16 90.8(3) . 2_776 ?
C8 C7 H7 111.6 . . ?
C6 C7 C16 113.9(3) . 2_776 ?
C6 C7 H7 111.6 . . ?
C6 C7 C8 115.9(4) . . ?
C11 C12 C15 117.9(4) . . ?
C13 C12 C11 116.6(4) . . ?
C13 C12 C15 123.9(3) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3A 120.8 . . ?
C15 C8 H8 110.9 2_776 . ?
C7 C8 C15 89.3(3) . 2_776 ?
C7 C8 H8 110.9 . . ?
C9 C8 C15 112.9(3) . 2_776 ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 110.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
O7 C17 N3 123.0(4) . . ?
O7 C17 C16 121.2(4) . . ?
N3 C17 C16 115.5(3) . . ?
C14 C9 C10 116.6(4) . . ?
C14 C9 C8 119.3(3) . . ?
C10 C9 C8 122.2(3) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C19 C20 C21 118.5(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
O6 C6 N2 123.8(4) . . ?
O6 C6 C7 124.6(4) . . ?
N2 C6 C7 111.6(4) . . ?
H2WA O2WA H2WB 81.3 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H1WA O1W H1WB 107.6 . . ?
H2WC O2WB H2WD 74.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C29 O2 4.9(4) . . . . ?
Cd1 O1 C29 C23 -175.5(2) . . . . ?
Cd1 O2 C29 O1 -65.3(14) 2_655 . . . ?
Cd1 O2 C29 C23 115.1(12) 2_655 . . . ?
Cd1 O4 C30 O3 0.9(4) 1_455 . . . ?
Cd1 O4 C30 C25 -178.4(3) 1_455 . . . ?
Cd1 O3 C30 O4 -0.8(4) 1_455 . . . ?
Cd1 O3 C30 C25 178.4(3) 1_455 . . . ?
Cd1 N4 C18 C19 178.3(3) 1_676 . . . ?
Cd1 N4 C22 C21 -178.0(3) 1_676 . . . ?
Cd1 N1 C1 C2 -175.8(3) . . . . ?
Cd1 N1 C5 C4 175.3(3) . . . . ?
O1 C29 C23 C24 170.1(3) . . . . ?
O1 C29 C23 C28 -11.0(5) . . . . ?
O2 C29 C23 C24 -10.3(5) . . . . ?
O2 C29 C23 C28 168.6(3) . . . . ?
O4 C30 C25 C24 -5.4(6) . . . . ?
O4 C30 C25 C26 173.9(4) . . . . ?
O3 C30 C25 C24 175.3(4) . . . . ?
O3 C30 C25 C26 -5.4(5) . . . . ?
N4 C18 C19 N3 -178.0(4) . . . . ?
N4 C18 C19 C20 0.1(6) . . . . ?
N4 C22 C21 C20 -0.8(7) . . . . ?
N1 C1 C2 N2 -176.8(4) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
O5 C27 C28 C23 179.5(4) . . . . ?
O5 C27 C26 C25 180.0(4) . . . . ?
N2 C2 C3 C4 176.7(4) . . . . ?
N3 C19 C20 C21 178.0(4) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C24 C23 C28 C27 1.7(6) . . . . ?
C18 N4 C22 C21 0.9(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C30 C25 C26 C27 -179.5(4) . . . . ?
C29 C23 C28 C27 -177.2(4) . . . . ?
C25 C24 C23 C29 178.5(3) . . . . ?
C25 C24 C23 C28 -0.4(6) . . . . ?
C23 C24 C25 C30 178.9(3) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C1 N1 C5 C4 0.5(6) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C11 C10 C9 C14 -12.5(6) . . . . ?
C11 C10 C9 C8 151.6(4) . . . . ?
C11 C12 C13 C14 -13.7(6) . . . . ?
C16 C15 C12 C11 -177.9(3) . . . . ?
C16 C15 C12 C13 16.8(6) . . . . ?
C16 C7 C8 C15 3.5(3) 2_776 . . 2_776 ?
C16 C7 C8 C9 -112.8(4) 2_776 . . . ?
C16 C7 C6 O6 -103.4(5) 2_776 . . . ?
C16 C7 C6 N2 74.2(4) 2_776 . . . ?
C22 N4 C18 C19 -0.5(6) . . . . ?
C22 C21 C20 C19 0.3(7) . . . . ?
C2 N2 C6 O6 19.3(7) . . . . ?
C2 N2 C6 C7 -158.3(4) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C19 N3 C17 O7 14.3(7) . . . . ?
C19 N3 C17 C16 -160.2(4) . . . . ?
C28 C27 C26 C25 1.6(7) . . . . ?
C10 C11 C12 C15 -152.3(4) . . . . ?
C10 C11 C12 C13 14.0(6) . . . . ?
C15 C16 C17 O7 27.5(6) . . . . ?
C15 C16 C17 N3 -157.9(4) . . . . ?
C15 C12 C13 C14 151.8(4) . . . . ?
C15 C8 C9 C14 90.1(5) 2_776 . . . ?
C15 C8 C9 C10 -73.5(5) 2_776 . . . ?
C7 C16 C15 C12 -122.6(4) 2_776 . . . ?
C7 C16 C15 C8 -3.5(3) 2_776 . . 2_776 ?
C7 C16 C17 O7 -73.9(5) 2_776 . . . ?
C7 C16 C17 N3 100.7(4) 2_776 . . . ?
C7 C8 C9 C14 -166.6(4) . . . . ?
C7 C8 C9 C10 29.8(6) . . . . ?
C12 C11 C10 C9 -1.0(6) . . . . ?
C26 C27 C28 C23 -2.3(6) . . . . ?
C13 C14 C9 C10 12.8(6) . . . . ?
C13 C14 C9 C8 -151.7(4) . . . . ?
C3 C4 C5 N1 -0.6(7) . . . . ?
C8 C15 C12 C11 76.8(4) 2_776 . . . ?
C8 C15 C12 C13 -88.5(5) 2_776 . . . ?
C8 C7 C6 O6 0.0(6) . . . . ?
C8 C7 C6 N2 177.6(3) . . . . ?
C17 N3 C19 C18 171.2(4) . . . . ?
C17 N3 C19 C20 -6.9(7) . . . . ?
C17 C16 C15 C12 120.7(4) . . . . ?
C17 C16 C15 C8 -120.2(4) . . . 2_776 ?
C9 C14 C13 C12 0.3(6) . . . . ?
C5 N1 C1 C2 -0.9(6) . . . . ?
C6 N2 C2 C1 178.2(4) . . . . ?
C6 N2 C2 C3 0.2(7) . . . . ?
C6 C7 C8 C15 -113.7(4) . . . 2_776 ?
C6 C7 C8 C9 130.0(4) . . . . ?
C31 O5 C27 C28 2.9(7) . . . . ?
C31 O5 C27 C26 -175.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2031704'
loop_
_audit_author_name
_audit_author_address
'Rong-Rong Zhu'
;Yunnan University
China
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H23 Cd N4 O6.50), 4(H2 O)'
_chemical_formula_sum            'C60 H54 Cd2 N8 O17'
_chemical_formula_weight         1383.91

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

_space_group_crystal_system      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                   10.1695(13)
_cell_length_b                   10.4856(14)
_cell_length_c                   14.2567(18)
_cell_angle_alpha                87.806(2)
_cell_angle_beta                 73.590(2)
_cell_angle_gamma                85.321(2)
_cell_volume                     1453.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2261
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.54

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13886
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.434
_diffrn_reflns_theta_max         28.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7305
_reflns_number_gt                4594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)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         6667
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_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 0.24895(3) 0.05617(3) 0.55410(2) 0.03332(10) Uani 1 1 d D . . . .
O1 O 0.0667(3) 0.2131(2) 0.60141(19) 0.0378(7) Uani 1 1 d . . . . .
O2 O 0.2718(3) 0.2853(2) 0.5447(2) 0.0393(7) Uani 1 1 d . . . . .
O3 O 0.1213(3) 0.8889(2) 0.5896(2) 0.0443(7) Uani 1 1 d . . . . .
O5 O 0.4851(4) 0.1677(3) 0.9890(2) 0.0602(9) Uani 1 1 d . . . . .
O6 O 1.1202(4) 0.9693(3) 1.0811(2) 0.0637(10) Uani 1 1 d . . . . .
O4 O 0.3119(3) 0.7639(3) 0.5322(2) 0.0577(9) Uani 1 1 d . . . . .
N3 N 1.1216(3) 0.8913(3) 1.2314(2) 0.0370(8) Uani 1 1 d . . . . .
H3 H 1.0889 0.8338 1.2745 0.044 Uiso 1 1 calc R U . . .
N2 N 0.4842(3) 0.2189(3) 0.8335(2) 0.0370(8) Uani 1 1 d . . . . .
H2 H 0.5158 0.2706 0.7856 0.044 Uiso 1 1 calc R U . . .
N4 N 1.2781(3) 1.0515(3) 1.3897(2) 0.0304(7) Uani 1 1 d . . . . .
N1 N 0.2955(3) 0.0472(3) 0.7027(2) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.1439(4) 0.3041(3) 0.5811(3) 0.0321(9) Uani 1 1 d . . . . .
C2 C 0.1608(4) 0.5417(3) 0.5809(3) 0.0312(8) Uani 1 1 d . . . . .
H2A H 0.2557 0.5279 0.5563 0.037 Uiso 1 1 calc R U . . .
C27 C 1.2037(4) 0.9767(3) 1.2577(3) 0.0297(8) Uani 1 1 d . . . . .
C13 C 0.2433(4) -0.0439(4) 0.7678(3) 0.0379(10) Uani 1 1 d . . . . .
H13 H 0.1895 -0.1022 0.7515 0.045 Uiso 1 1 calc R U . . .
C1 C 0.0796(4) 0.4383(3) 0.6008(3) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.1010(4) 0.6658(3) 0.5974(3) 0.0311(9) Uani 1 1 d . . . . .
C30 C 1.3561(4) 1.1317(3) 1.3257(3) 0.0335(9) Uani 1 1 d . . . . .
H30 H 1.4083 1.1853 1.3485 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3711(4) 0.1303(3) 0.7278(3) 0.0336(9) Uani 1 1 d . . . . .
H9 H 0.4061 0.1945 0.6830 0.040 Uiso 1 1 calc R U . . .
C6 C -0.0619(4) 0.4584(4) 0.6390(3) 0.0359(9) Uani 1 1 d . . . . .
H6 H -0.1162 0.3891 0.6527 0.043 Uiso 1 1 calc R U . . .
C23 C 0.9590(4) 0.7684(4) 1.0627(3) 0.0419(10) Uani 1 1 d . . . . .
H23 H 0.9784 0.8321 1.0147 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3472(4) 0.0311(4) 0.8835(3) 0.0412(10) Uani 1 1 d . . . . .
H11 H 0.3650 0.0243 0.9440 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4005(4) 0.1266(3) 0.8167(3) 0.0308(8) Uani 1 1 d . . . . .
C4 C -0.0404(4) 0.6841(4) 0.6364(3) 0.0385(10) Uani 1 1 d . . . . .
H4 H -0.0809 0.7667 0.6490 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0056(4) 0.7805(4) 1.1389(3) 0.0392(10) Uani 1 1 d . . . . .
H24 H 0.9869 0.7202 1.1896 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5208(4) 0.2355(4) 0.9168(3) 0.0391(10) Uani 1 1 d . . . . .
C16 C 0.6453(4) 0.3690(4) 0.9911(3) 0.0463(11) Uani 1 1 d . . . . .
H16 H 0.6170 0.3132 1.0440 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8795(4) 0.6651(4) 1.0452(3) 0.0387(10) Uani 1 1 d . . . . .
C5 C -0.1222(4) 0.5819(4) 0.6569(3) 0.0415(10) Uani 1 1 d . . . . .
H5 H -0.2170 0.5958 0.6824 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7261(4) 0.4716(4) 1.0072(3) 0.0420(10) Uani 1 1 d . . . . .
C29 C 1.3620(4) 1.1379(4) 1.2287(3) 0.0383(10) Uani 1 1 d . . . . .
H29 H 1.4174 1.1949 1.1870 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6066(4) 0.3437(4) 0.9134(3) 0.0414(10) Uani 1 1 d . . . . .
H15 H 0.6331 0.3935 0.8568 0.050 Uiso 1 1 calc R U . . .
C26 C 1.2036(4) 0.9767(3) 1.3549(3) 0.0297(8) Uani 1 1 d . . . . .
H26 H 1.1484 0.9214 1.3983 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1853(5) 0.7800(4) 0.5715(3) 0.0376(10) Uani 1 1 d . . . . .
C28 C 1.2860(4) 1.0601(4) 1.1928(3) 0.0382(10) Uani 1 1 d . . . . .
H28 H 1.2894 1.0630 1.1269 0.046 Uiso 1 1 calc R U . . .
C25 C 1.0873(4) 0.8887(4) 1.1449(3) 0.0386(10) Uani 1 1 d . . . . .
C12 C 0.2669(4) -0.0536(4) 0.8575(3) 0.0430(11) Uani 1 1 d . . . . .
H12 H 0.2288 -0.1176 0.9013 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7574(5) 0.4754(4) 1.0959(3) 0.0586(14) Uani 1 1 d . . . . .
H22 H 0.7275 0.4128 1.1434 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7739(5) 0.5660(4) 0.9383(3) 0.0549(13) Uani 1 1 d . . . . .
H18 H 0.7558 0.5656 0.8779 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8481(5) 0.6605(4) 0.9581(3) 0.0552(13) Uani 1 1 d . . . . .
H19 H 0.8779 0.7234 0.9108 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8323(5) 0.5707(4) 1.1147(3) 0.0553(13) Uani 1 1 d . . . . .
H21 H 0.8512 0.5716 1.1748 0.066 Uiso 1 1 calc R U . . .
O2W O 0.4046(4) 0.6337(4) 0.3422(2) 0.0738(10) Uani 1 1 d G . . . .
H2WA H 0.3603 0.6700 0.3953 0.111 Uiso 1 1 d G U . . .
H2WB H 0.4365 0.5596 0.3548 0.111 Uiso 1 1 d G U . . .
O1W O 0.4845(4) 0.3924(3) 0.4028(3) 0.0700(10) Uani 1 1 d G . . . .
H1WA H 0.5550 0.3520 0.4132 0.105 Uiso 1 1 d G U . . .
H1WB H 0.4174 0.3660 0.4477 0.105 Uiso 1 1 d G U . . .
O3W O 0.5051(6) 0.0490(5) 0.4963(5) 0.0570(18) Uani 0.5 1 d D . P A -1
H3WA H 0.5386 0.1067 0.4387 0.086 Uiso 0.5 1 d R U P A -1
H3WB H 0.5476 0.0630 0.5226 0.086 Uiso 0.5 1 d R U P A -1


_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 2.225(3) 1_545 ?
Cd1 N4 2.280(3) 1_444 ?
Cd1 N1 2.295(3) . ?
Cd1 O1 2.340(3) . ?
Cd1 O2 2.427(2) . ?
Cd1 O3W 2.496(6) . ?
Cd1 C7 2.728(4) . ?
O1 C7 1.258(4) . ?
O2 C7 1.259(5) . ?
O3 C8 1.265(4) . ?
O3 Cd1 2.225(3) 1_565 ?
O5 C14 1.213(5) . ?
O6 C25 1.213(4) . ?
O4 C8 1.250(5) . ?
N3 C25 1.375(4) . ?
N3 C27 1.401(4) . ?
N3 H3 0.8600 . ?
N2 C14 1.363(5) . ?
N2 C10 1.408(4) . ?
N2 H2 0.8600 . ?
N4 C26 1.332(4) . ?
N4 C30 1.345(5) . ?
N4 Cd1 2.280(3) 1_666 ?
N1 C9 1.330(4) . ?
N1 C13 1.338(5) . ?
C7 C1 1.504(5) . ?
C2 C1 1.389(5) . ?
C2 C3 1.390(5) . ?
C2 H2A 0.9300 . ?
C27 C26 1.385(5) . ?
C27 C28 1.394(5) . ?
C13 C12 1.364(5) . ?
C13 H13 0.9300 . ?
C1 C6 1.389(5) . ?
C3 C4 1.388(5) . ?
C3 C8 1.504(5) . ?
C30 C29 1.366(5) . ?
C30 H30 0.9300 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C6 C5 1.388(5) . ?
C6 H6 0.9300 . ?
C23 C24 1.316(5) . ?
C23 C20 1.472(5) . ?
C23 H23 0.9300 . ?
C11 C12 1.380(5) . ?
C11 C10 1.388(5) . ?
C11 H11 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C24 C25 1.479(5) . ?
C24 H24 0.9300 . ?
C14 C15 1.477(5) . ?
C16 C15 1.319(5) . ?
C16 C17 1.468(5) . ?
C16 H16 0.9300 . ?
C20 C19 1.371(5) . ?
C20 C21 1.387(6) . ?
C5 H5 0.9300 . ?
C17 C18 1.384(6) . ?
C17 C22 1.391(5) . ?
C29 C28 1.372(5) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C12 H12 0.9300 . ?
C22 C21 1.381(6) . ?
C22 H22 0.9300 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
O1W H1WA 0.8495 . ?
O1W H1WB 0.8498 . ?
O3W H3WA 0.9973 . ?
O3W H3WB 0.6746 . ?

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 95.25(10) 1_545 1_444 ?
O3 Cd1 N1 93.24(10) 1_545 . ?
N4 Cd1 N1 161.34(11) 1_444 . ?
O3 Cd1 O1 96.33(10) 1_545 . ?
N4 Cd1 O1 101.12(10) 1_444 . ?
N1 Cd1 O1 94.41(10) . . ?
O3 Cd1 O2 151.19(10) 1_545 . ?
N4 Cd1 O2 90.60(9) 1_444 . ?
N1 Cd1 O2 89.93(10) . . ?
O1 Cd1 O2 54.87(9) . . ?
O3 Cd1 O3W 126.50(13) 1_545 . ?
N4 Cd1 O3W 80.79(17) 1_444 . ?
N1 Cd1 O3W 80.81(17) . . ?
O1 Cd1 O3W 136.99(12) . . ?
O2 Cd1 O3W 82.27(13) . . ?
O3 Cd1 C7 123.72(11) 1_545 . ?
N4 Cd1 C7 97.14(10) 1_444 . ?
N1 Cd1 C7 91.88(11) . . ?
O1 Cd1 C7 27.40(10) . . ?
O2 Cd1 C7 27.48(10) . . ?
O3W Cd1 C7 109.64(14) . . ?
C7 O1 Cd1 93.7(2) . . ?
C7 O2 Cd1 89.7(2) . . ?
C8 O3 Cd1 116.1(3) . 1_565 ?
C25 N3 C27 127.6(3) . . ?
C25 N3 H3 116.2 . . ?
C27 N3 H3 116.2 . . ?
C14 N2 C10 127.5(3) . . ?
C14 N2 H2 116.3 . . ?
C10 N2 H2 116.3 . . ?
C26 N4 C30 117.1(3) . . ?
C26 N4 Cd1 119.4(2) . 1_666 ?
C30 N4 Cd1 123.1(2) . 1_666 ?
C9 N1 C13 118.2(3) . . ?
C9 N1 Cd1 122.6(2) . . ?
C13 N1 Cd1 119.2(2) . . ?
O1 C7 O2 121.7(3) . . ?
O1 C7 C1 118.3(4) . . ?
O2 C7 C1 119.9(3) . . ?
O1 C7 Cd1 58.90(19) . . ?
O2 C7 Cd1 62.86(19) . . ?
C1 C7 Cd1 176.8(3) . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C26 C27 C28 118.1(3) . . ?
C26 C27 N3 117.4(3) . . ?
C28 C27 N3 124.6(3) . . ?
N1 C13 C12 121.9(3) . . ?
N1 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 C7 119.6(3) . . ?
C2 C1 C7 120.4(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 C8 119.5(3) . . ?
C2 C3 C8 121.6(4) . . ?
N4 C30 C29 123.0(3) . . ?
N4 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
N1 C9 C10 123.6(3) . . ?
N1 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C24 C23 C20 127.1(4) . . ?
C24 C23 H23 116.5 . . ?
C20 C23 H23 116.5 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 N2 117.9(3) . . ?
C11 C10 N2 124.2(3) . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
O5 C14 N2 122.9(4) . . ?
O5 C14 C15 122.1(4) . . ?
N2 C14 C15 115.0(4) . . ?
C15 C16 C17 130.1(4) . . ?
C15 C16 H16 115.0 . . ?
C17 C16 H16 115.0 . . ?
C19 C20 C21 117.4(4) . . ?
C19 C20 C23 120.0(4) . . ?
C21 C20 C23 122.5(4) . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C18 C17 C22 117.5(4) . . ?
C18 C17 C16 123.4(4) . . ?
C22 C17 C16 119.1(4) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N4 C26 C27 123.7(3) . . ?
N4 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
O4 C8 O3 123.6(4) . . ?
O4 C8 C3 119.6(4) . . ?
O3 C8 C3 116.8(4) . . ?
C29 C28 C27 118.2(3) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
O6 C25 N3 122.3(4) . . ?
O6 C25 C24 124.1(4) . . ?
N3 C25 C24 113.6(3) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C21 C22 C17 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 122.2(4) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
Cd1 O3W H3WA 112.3 . . ?
Cd1 O3W H3WB 126.6 . . ?
H3WA O3W H3WB 99.1 . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2031706'
loop_
_audit_author_name
_audit_author_address
'Rong-Rong Zhu'
;Yunnan University
China
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C31 H24 Cd N4 O7, 1.5(H O0.50), 2(H O0.50), H O0.50'
_chemical_formula_sum            'C31 H30 Cd N4 O10'
_chemical_formula_weight         730.99

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

_space_group_crystal_system      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                   10.3164(3)
_cell_length_b                   11.5498(3)
_cell_length_c                   13.9452(4)
_cell_angle_alpha                113.1120(10)
_cell_angle_beta                 92.1050(10)
_cell_angle_gamma                96.5960(10)
_cell_volume                     1512.03(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18510
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6982
_reflns_number_gt                6410
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+3.9150P] 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         6880
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.37669(2) 1.08712(2) 0.95883(2) 0.01449(8) Uani 1 1 d . . . . .
O1 O 0.5543(2) 1.2035(2) 0.92669(18) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.6484(2) 1.0753(2) 0.98149(19) 0.0216(5) Uani 1 1 d . . . . .
O4 O 1.2477(2) 1.2197(2) 0.9085(2) 0.0240(5) Uani 1 1 d . . . . .
O3 O 1.1413(2) 1.0772(2) 0.9548(2) 0.0264(5) Uani 1 1 d . . . . .
O5 O 0.9153(2) 1.4364(2) 0.8082(2) 0.0300(6) Uani 1 1 d . . . . .
O7 O -0.4152(3) -0.3535(2) 0.45156(19) 0.0315(6) Uani 1 1 d . . . . .
N4 N -0.5987(2) -0.7728(2) 0.1296(2) 0.0179(5) Uani 1 1 d . . . . .
N1 N 0.3768(3) 0.9426(3) 0.7916(2) 0.0209(5) Uani 1 1 d . . . . .
O6 O 0.2094(3) 0.5311(3) 0.4563(2) 0.0383(7) Uani 1 1 d . . . . .
C7 C 0.6531(3) 1.1576(3) 0.9436(2) 0.0154(6) Uani 1 1 d . . . . .
N3 N -0.4374(3) -0.4487(3) 0.2734(2) 0.0244(6) Uani 1 1 d . . . . .
H3 H -0.4182 -0.4370 0.2166 0.029 Uiso 1 1 calc R U . . .
C8 C 1.1425(3) 1.1663(3) 0.9245(2) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.8967(3) 1.1594(3) 0.9298(2) 0.0169(6) Uani 1 1 d . . . . .
H2 H 0.8944 1.0942 0.9554 0.020 Uiso 1 1 calc R U . . .
C3 C 1.0152(3) 1.2100(3) 0.9067(2) 0.0173(6) Uani 1 1 d . . . . .
C1 C 0.7823(3) 1.2056(3) 0.9151(2) 0.0162(6) Uani 1 1 d . . . . .
C6 C 0.7842(3) 1.2985(3) 0.8741(3) 0.0204(6) Uani 1 1 d . . . . .
H6 H 0.7055 1.3285 0.8629 0.024 Uiso 1 1 calc R U . . .
N2 N 0.2241(3) 0.6203(3) 0.6363(3) 0.0305(7) Uani 1 1 d . . . . .
H2A H 0.2017 0.6051 0.6909 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3109(3) 0.8262(3) 0.7613(3) 0.0221(7) Uani 1 1 d . . . . .
H10 H 0.2719 0.8018 0.8124 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0178(3) 1.3026(3) 0.8671(3) 0.0208(6) Uani 1 1 d . . . . .
H4 H 1.0987 1.3365 0.8514 0.025 Uiso 1 1 calc R U . . .
C27 C -0.5285(3) -0.6584(3) 0.1560(2) 0.0183(6) Uani 1 1 d . . . . .
H27 H -0.4885 -0.6392 0.1027 0.022 Uiso 1 1 calc R U . . .
C31 C -0.6549(3) -0.7998(3) 0.2051(3) 0.0211(6) Uani 1 1 d . . . . .
H31 H -0.7059 -0.8805 0.1872 0.025 Uiso 1 1 calc R U . . .
C28 C -0.5112(3) -0.5657(3) 0.2581(3) 0.0195(6) Uani 1 1 d . . . . .
C29 C -0.5682(3) -0.5945(3) 0.3364(3) 0.0223(7) Uani 1 1 d . . . . .
H29 H -0.5577 -0.5344 0.4070 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9026(3) 1.3466(3) 0.8501(3) 0.0219(7) Uani 1 1 d . . . . .
C30 C -0.6405(3) -0.7132(3) 0.3083(3) 0.0237(7) Uani 1 1 d . . . . .
H30 H -0.6805 -0.7354 0.3602 0.028 Uiso 1 1 calc R U . . .
C20 C -0.1512(4) 0.0796(4) 0.5430(3) 0.0308(8) Uani 1 1 d . . . . .
H20 H -0.1829 0.0745 0.6045 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0560(3) 0.0933(3) 0.3648(3) 0.0289(8) Uani 1 1 d . . . . .
H23 H -0.0229 0.0974 0.3034 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4333(3) 0.9769(3) 0.7190(3) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.4797 1.0601 0.7399 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3571(3) 0.7737(4) 0.5833(3) 0.0310(8) Uani 1 1 d . . . . .
H12 H 0.3514 0.7159 0.5120 0.037 Uiso 1 1 calc R U . . .
C26 C -0.3920(3) -0.3511(3) 0.3671(3) 0.0250(7) Uani 1 1 d . . . . .
C18 C -0.0259(3) 0.1983(3) 0.4600(3) 0.0286(8) Uani 1 1 d . . . . .
C19 C -0.0765(3) 0.1889(3) 0.5491(3) 0.0310(8) Uani 1 1 d . . . . .
H19 H -0.0588 0.2594 0.6147 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4252(4) 0.8937(4) 0.6151(3) 0.0307(8) Uani 1 1 d . . . . .
H13 H 0.4667 0.9196 0.5657 0.037 Uiso 1 1 calc R U . . .
C22 C -0.1322(4) -0.0154(3) 0.3577(3) 0.0306(8) Uani 1 1 d . . . . .
H22 H -0.1519 -0.0849 0.2917 0.037 Uiso 1 1 calc R U . . .
O1WA O 1.3598(5) 1.4501(6) 0.9231(5) 0.0272(12) Uani 0.5 1 d G . P A 1
H1WA H 1.3368 1.3760 0.9247 0.041 Uiso 0.5 1 d G U P A 1
H1WB H 1.4040 1.4950 0.9833 0.041 Uiso 0.5 1 d G U P A 1
C11 C 0.2968(3) 0.7382(3) 0.6566(3) 0.0264(7) Uani 1 1 d . . . . .
O2W O 0.9842(4) 1.8342(4) 0.8464(3) 0.0682(11) Uani 1 1 d G . . . .
H2WA H 0.9219 1.8497 0.8882 0.102 Uiso 1 1 d G U . . .
H2WB H 1.0362 1.9060 0.8675 0.102 Uiso 1 1 d G U . . .
C17 C 0.0557(3) 0.3136(4) 0.4615(3) 0.0307(8) Uani 1 1 d . . . . .
H17 H 0.0764 0.3142 0.3959 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1838(3) 0.5249(4) 0.5388(3) 0.0330(8) Uani 1 1 d . . . . .
C21 C -0.1810(4) -0.0250(3) 0.4461(3) 0.0305(8) Uani 1 1 d . . . . .
O3WA O 1.1182(5) 1.6295(5) 0.8189(4) 0.0218(10) Uani 0.5 1 d G . P B 1
H3WA H 1.0675 1.6871 0.8264 0.033 Uiso 0.5 1 d G U P B 1
H3WB H 1.0693 1.5695 0.8291 0.033 Uiso 0.5 1 d G U P B 1
C16 C 0.1026(4) 0.4167(3) 0.5472(3) 0.0327(8) Uani 1 1 d . . . . .
H16 H 0.0833 0.4200 0.6143 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7994(4) 1.4824(4) 0.7867(4) 0.0422(11) Uani 1 1 d . . . . .
H9A H 0.7356 1.4105 0.7404 0.063 Uiso 1 1 calc R U . . .
H9B H 0.8215 1.5408 0.7525 0.063 Uiso 1 1 calc R U . . .
H9C H 0.7616 1.5272 0.8524 0.063 Uiso 1 1 calc R U . . .
C24 C -0.2623(4) -0.1380(3) 0.4418(3) 0.0313(8) Uani 1 1 d . . . . .
H24 H -0.2799 -0.1410 0.5072 0.038 Uiso 1 1 calc R U . . .
C25 C -0.3157(4) -0.2390(3) 0.3561(3) 0.0303(8) Uani 1 1 d . . . . .
H25 H -0.3050 -0.2396 0.2886 0.036 Uiso 1 1 calc R U . . .
O1WB O 1.4408(7) 1.4082(6) 0.9203(5) 0.0395(14) Uani 0.5 1 d G . P C 2
H1WC H 1.4760 1.4400 0.9845 0.059 Uiso 0.5 1 d G U P C 2
H1WD H 1.3610 1.4258 0.9254 0.059 Uiso 0.5 1 d G U P C 2
O3WB O 1.1797(9) 1.5789(8) 0.8397(7) 0.063(2) Uani 0.5 1 d G . P D 2
H3WC H 1.2091 1.6339 0.9022 0.094 Uiso 0.5 1 d G U P D 2
H3WD H 1.1104 1.6068 0.8244 0.094 Uiso 0.5 1 d G U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.274(3) . ?
Cd1 N4 2.278(3) 1_676 ?
Cd1 O1 2.309(2) . ?
Cd1 O2 2.326(2) 2_677 ?
Cd1 O3 2.415(2) 1_455 ?
Cd1 O4 2.419(2) 1_455 ?
O1 C7 1.256(4) . ?
O2 C7 1.253(4) . ?
O2 Cd1 2.326(2) 2_677 ?
O4 C8 1.257(4) . ?
O4 Cd1 2.419(2) 1_655 ?
O3 C8 1.255(4) . ?
O3 Cd1 2.415(2) 1_655 ?
O5 C5 1.373(4) . ?
O5 C9 1.430(4) . ?
O7 C26 1.221(4) . ?
N4 C27 1.336(4) . ?
N4 C31 1.344(4) . ?
N4 Cd1 2.278(3) 1_434 ?
N1 C10 1.331(4) . ?
N1 C14 1.351(5) . ?
O6 C15 1.218(5) . ?
C7 C1 1.512(4) . ?
N3 C26 1.369(4) . ?
N3 C28 1.406(4) . ?
N3 H3 0.8800 . ?
C8 C3 1.506(4) . ?
C2 C1 1.390(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C1 C6 1.398(4) . ?
C6 C5 1.390(4) . ?
C6 H6 0.9500 . ?
N2 C15 1.383(5) . ?
N2 C11 1.394(5) . ?
N2 H2A 0.8800 . ?
C10 C11 1.404(5) . ?
C10 H10 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C27 C28 1.395(4) . ?
C27 H27 0.9500 . ?
C31 C30 1.383(5) . ?
C31 H31 0.9500 . ?
C28 C29 1.391(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C20 C19 1.372(6) . ?
C20 C21 1.408(5) . ?
C20 H20 0.9500 . ?
C23 C22 1.369(5) . ?
C23 C18 1.397(5) . ?
C23 H23 0.9500 . ?
C14 C13 1.382(5) . ?
C14 H14 0.9500 . ?
C12 C13 1.371(6) . ?
C12 C11 1.386(6) . ?
C12 H12 0.9500 . ?
C26 C25 1.500(5) . ?
C18 C19 1.402(6) . ?
C18 C17 1.483(5) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C22 C21 1.387(6) . ?
C22 H22 0.9500 . ?
O1WA H1WA 0.8699 . ?
O1WA H1WB 0.8700 . ?
O2W H2WA 0.8699 . ?
O2W H2WB 0.8699 . ?
C17 C16 1.337(5) . ?
C17 H17 0.9500 . ?
C15 C16 1.469(6) . ?
C21 C24 1.447(5) . ?
O3WA H3WA 0.8702 . ?
O3WA H3WB 0.8697 . ?
C16 H16 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 C25 1.343(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
O1WB H1WC 0.8701 . ?
O1WB H1WD 0.8699 . ?
O3WB H3WC 0.8699 . ?
O3WB H3WD 0.8700 . ?

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 N4 173.14(9) . 1_676 ?
N1 Cd1 O1 87.28(9) . . ?
N4 Cd1 O1 89.29(9) 1_676 . ?
N1 Cd1 O2 90.58(9) . 2_677 ?
N4 Cd1 O2 87.59(9) 1_676 2_677 ?
O1 Cd1 O2 134.48(8) . 2_677 ?
N1 Cd1 O3 95.19(9) . 1_455 ?
N4 Cd1 O3 91.29(9) 1_676 1_455 ?
O1 Cd1 O3 138.97(8) . 1_455 ?
O2 Cd1 O3 86.51(8) 2_677 1_455 ?
N1 Cd1 O4 93.64(9) . 1_455 ?
N4 Cd1 O4 91.98(9) 1_676 1_455 ?
O1 Cd1 O4 85.07(8) . 1_455 ?
O2 Cd1 O4 140.41(8) 2_677 1_455 ?
O3 Cd1 O4 53.90(7) 1_455 1_455 ?
C7 O1 Cd1 105.74(19) . . ?
C7 O2 Cd1 174.8(2) . 2_677 ?
C8 O4 Cd1 92.25(18) . 1_655 ?
C8 O3 Cd1 92.45(18) . 1_655 ?
C5 O5 C9 118.1(3) . . ?
C27 N4 C31 118.3(3) . . ?
C27 N4 Cd1 119.3(2) . 1_434 ?
C31 N4 Cd1 122.3(2) . 1_434 ?
C10 N1 C14 118.8(3) . . ?
C10 N1 Cd1 120.4(2) . . ?
C14 N1 Cd1 120.5(2) . . ?
O2 C7 O1 123.4(3) . . ?
O2 C7 C1 119.8(3) . . ?
O1 C7 C1 116.8(3) . . ?
C26 N3 C28 127.1(3) . . ?
C26 N3 H3 116.5 . . ?
C28 N3 H3 116.5 . . ?
O3 C8 O4 121.4(3) . . ?
O3 C8 C3 119.4(3) . . ?
O4 C8 C3 119.2(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 C8 118.4(3) . . ?
C2 C3 C8 121.4(3) . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 C7 121.0(3) . . ?
C6 C1 C7 118.3(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C15 N2 C11 126.5(4) . . ?
C15 N2 H2A 116.7 . . ?
C11 N2 H2A 116.7 . . ?
N1 C10 C11 122.4(3) . . ?
N1 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N4 C27 C28 123.1(3) . . ?
N4 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
N4 C31 C30 121.7(3) . . ?
N4 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 N3 124.9(3) . . ?
C27 C28 N3 116.6(3) . . ?
C30 C29 C28 118.0(3) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
O5 C5 C6 124.1(3) . . ?
O5 C5 C4 115.8(3) . . ?
C6 C5 C4 120.1(3) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C23 C18 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
N1 C14 C13 121.5(3) . . ?
N1 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
O7 C26 N3 123.1(3) . . ?
O7 C26 C25 123.2(3) . . ?
N3 C26 C25 113.7(3) . . ?
C23 C18 C19 117.6(4) . . ?
C23 C18 C17 118.7(4) . . ?
C19 C18 C17 123.7(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
H1WA O1WA H1WB 104.5 . . ?
C12 C11 N2 125.6(3) . . ?
C12 C11 C10 118.2(3) . . ?
N2 C11 C10 116.1(3) . . ?
H2WA O2W H2WB 104.5 . . ?
C16 C17 C18 125.7(4) . . ?
C16 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
O6 C15 N2 124.3(4) . . ?
O6 C15 C16 124.2(4) . . ?
N2 C15 C16 111.5(4) . . ?
C22 C21 C20 118.6(4) . . ?
C22 C21 C24 122.3(3) . . ?
C20 C21 C24 119.1(4) . . ?
H3WA O3WA H3WB 104.5 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C24 C21 127.6(4) . . ?
C25 C24 H24 116.2 . . ?
C21 C24 H24 116.2 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
H1WC O1WB H1WD 104.5 . . ?
H3WC O3WB H3WD 104.5 . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.107

_shelxl_version_number           2014-3


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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2031705'
loop_
_audit_author_name
_audit_author_address
'Rong-Rong Zhu'
;Yunnan University
China
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H23 Cd N4 O6.50), 4(H2 O)'
_chemical_formula_sum            'C60 H54 Cd2 N8 O17'
_chemical_formula_weight         1383.91

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

_space_group_crystal_system      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                   10.310(3)
_cell_length_b                   11.101(3)
_cell_length_c                   13.809(3)
_cell_angle_alpha                106.513(3)
_cell_angle_beta                 90.714(3)
_cell_angle_gamma                95.475(3)
_cell_volume                     1507.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1618
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      19.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14186
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7366
_reflns_number_gt                3470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)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         6791
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_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 0.05368(4) 0.73735(4) 0.56684(3) 0.05205(18) Uani 1 1 d D . . . .
O2 O 0.2857(3) 0.7233(4) 0.5562(3) 0.0568(10) Uani 1 1 d . . . . .
O1 O 0.2136(3) 0.9103(4) 0.6050(3) 0.0569(10) Uani 1 1 d . . . . .
O6 O -0.7775(4) 1.5226(4) 0.0115(3) 0.0679(12) Uani 1 1 d . . . . .
O3 O 0.9005(3) 0.8706(4) 0.6107(3) 0.0703(12) Uani 1 1 d . . . . .
O4 O 0.7716(4) 0.6952(5) 0.5418(4) 0.0786(14) Uani 1 1 d . . . . .
O5 O -0.1547(7) 0.7869(6) 0.0746(4) 0.142(3) Uani 1 1 d . . . . .
N1 N 0.0428(4) 0.7236(4) 0.3980(3) 0.0481(11) Uani 1 1 d . . . . .
N3 N -0.7495(4) 1.5115(4) -0.1546(3) 0.0533(12) Uani 1 1 d . . . . .
H3 H -0.7054 1.4770 -0.2056 0.064 Uiso 1 1 calc R U . . .
N2 N -0.1234(5) 0.8789(4) 0.2412(3) 0.0616(13) Uani 1 1 d . . . . .
H2 H -0.1486 0.9371 0.2908 0.074 Uiso 1 1 calc R U . . .
N4 N -0.9433(4) 1.6779(4) -0.2867(3) 0.0521(12) Uani 1 1 d . . . . .
C22 C 0.4428(4) 0.9041(5) 0.6025(4) 0.0437(13) Uani 1 1 d . . . . .
C28 C 0.3062(5) 0.8422(6) 0.5857(4) 0.0463(13) Uani 1 1 d . . . . .
C23 C 0.5484(5) 0.8327(6) 0.5865(4) 0.0488(14) Uani 1 1 d . . . . .
H23 H 0.5330 0.7451 0.5642 0.059 Uiso 1 1 calc R U . . .
C16 C -0.7134(6) 1.4966(6) -0.0629(4) 0.0529(15) Uani 1 1 d . . . . .
C18 C -0.8518(5) 1.5778(5) -0.1722(4) 0.0472(13) Uani 1 1 d . . . . .
C24 C 0.6746(5) 0.8881(6) 0.6026(4) 0.0506(14) Uani 1 1 d . . . . .
C14 C -0.5355(5) 1.4291(5) 0.0390(4) 0.0506(14) Uani 1 1 d . . . . .
H14 H -0.6032 1.4489 0.0885 0.061 Uiso 1 1 calc R U . . .
C1 C -0.0354(5) 0.7951(5) 0.3643(4) 0.0499(14) Uani 1 1 d . . . . .
H1 H -0.0895 0.8434 0.4096 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7893(6) 0.8099(7) 0.5826(5) 0.0609(17) Uani 1 1 d . . . . .
C11 C -0.4879(6) 1.3044(6) 0.0359(4) 0.0569(15) Uani 1 1 d . . . . .
C5 C 0.1216(5) 0.6567(5) 0.3310(5) 0.0571(15) Uani 1 1 d . . . . .
H5 H 0.1765 0.6072 0.3529 0.068 Uiso 1 1 calc R U . . .
C9 C -0.4319(6) 1.1630(6) 0.1295(5) 0.0710(19) Uani 1 1 d . . . . .
H9 H -0.4367 1.1382 0.1884 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4656(5) 1.0336(6) 0.6340(4) 0.0563(15) Uani 1 1 d . . . . .
H27 H 0.3959 1.0824 0.6442 0.068 Uiso 1 1 calc R U . . .
C7 C -0.2893(7) 0.9946(6) 0.0591(5) 0.084(2) Uani 1 1 d . . . . .
H7 H -0.2697 0.9369 -0.0009 0.101 Uiso 1 1 calc R U . . .
C17 C -0.8517(5) 1.6150(5) -0.2613(4) 0.0496(14) Uani 1 1 d . . . . .
H17 H -0.7838 1.5943 -0.3047 0.060 Uiso 1 1 calc R U . . .
C2 C -0.0384(5) 0.7997(5) 0.2663(4) 0.0490(14) Uani 1 1 d . . . . .
C51 C -0.1701(7) 0.8742(7) 0.1481(5) 0.077(2) Uani 1 1 d . . . . .
C3 C 0.0431(6) 0.7296(6) 0.1990(4) 0.0628(17) Uani 1 1 d . . . . .
H3A H 0.0430 0.7307 0.1319 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6967(5) 1.0186(6) 0.6352(4) 0.0602(16) Uani 1 1 d . . . . .
H25 H 0.7817 1.0575 0.6469 0.072 Uiso 1 1 calc R U . . .
C19 C -0.9547(6) 1.6122(6) -0.1085(4) 0.0644(17) Uani 1 1 d . . . . .
H19 H -0.9602 1.5897 -0.0486 0.077 Uiso 1 1 calc R U . . .
C21 C -1.0389(6) 1.7108(6) -0.2231(4) 0.0693(18) Uani 1 1 d . . . . .
H21 H -1.1023 1.7568 -0.2395 0.083 Uiso 1 1 calc R U . . .
C8 C -0.3624(7) 1.0971(6) 0.0508(5) 0.0650(17) Uani 1 1 d . . . . .
C15 C -0.5765(5) 1.4579(5) -0.0606(4) 0.0523(14) Uani 1 1 d . . . . .
H15 H -0.5610 1.3894 -0.1207 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5929(6) 1.0918(6) 0.6505(5) 0.0659(17) Uani 1 1 d . . . . .
H26 H 0.6083 1.1794 0.6718 0.079 Uiso 1 1 calc R U . . .
C13 C -0.3643(6) 1.1305(6) -0.0386(5) 0.0701(18) Uani 1 1 d . . . . .
H13 H -0.3244 1.0830 -0.0948 0.084 Uiso 1 1 calc R U . . .
C6 C -0.2484(7) 0.9760(6) 0.1437(5) 0.0714(19) Uani 1 1 d . . . . .
H6 H -0.2704 1.0308 0.2044 0.086 Uiso 1 1 calc R U . . .
C10 C -0.4943(6) 1.2642(6) 0.1228(4) 0.0618(16) Uani 1 1 d . . . . .
H10 H -0.5413 1.3066 0.1767 0.074 Uiso 1 1 calc R U . . .
C20 C -1.0463(6) 1.6785(6) -0.1344(4) 0.0703(19) Uani 1 1 d . . . . .
H20 H -1.1145 1.7021 -0.0919 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1248(6) 0.6578(6) 0.2338(5) 0.0637(17) Uani 1 1 d . . . . .
H4 H 0.1816 0.6106 0.1904 0.076 Uiso 1 1 calc R U . . .
C12 C -0.4251(6) 1.2340(6) -0.0446(4) 0.0639(17) Uani 1 1 d . . . . .
H12 H -0.4235 1.2565 -0.1046 0.077 Uiso 1 1 calc R U . . .
O1W O -0.3766(5) 1.4840(5) 0.5887(4) 0.1038(17) Uani 1 1 d . . . . .
H1WA H -0.3505 1.4310 0.5371 0.156 Uiso 1 1 d R U . . .
H1WB H -0.3446 1.5554 0.5840 0.156 Uiso 1 1 d R U . . .
O2W O -0.3834(5) 1.5927(5) 0.3398(4) 0.1128(18) Uani 1 1 d . . . . .
H2WA H -0.4597 1.5603 0.3463 0.169 Uiso 1 1 d R U . . .
H2WB H -0.3849 1.6318 0.4060 0.169 Uiso 1 1 d R U . . .
O3W O -0.0484(7) 0.5190(8) 0.5064(7) 0.075(3) Uani 0.5 1 d D . P A -1
H3WA H -0.0896 0.5004 0.5540 0.112 Uiso 0.5 1 d R U P A -1
H3WB H -0.1055 0.4982 0.4552 0.112 Uiso 0.5 1 d R U P A -1


_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 2.239(4) 1_455 ?
Cd1 N1 2.294(4) . ?
Cd1 N4 2.300(4) 1_646 ?
Cd1 O1 2.341(4) . ?
Cd1 O2 2.416(3) . ?
Cd1 O3W 2.454(8) . ?
Cd1 C28 2.726(5) . ?
O2 C28 1.262(6) . ?
O1 C28 1.258(6) . ?
O6 C16 1.209(6) . ?
O3 C29 1.269(7) . ?
O3 Cd1 2.239(4) 1_655 ?
O4 C29 1.233(7) . ?
O5 C51 1.212(7) . ?
N1 C5 1.346(6) . ?
N1 C1 1.348(6) . ?
N3 C16 1.374(6) . ?
N3 C18 1.399(6) . ?
N3 H3 0.8600 . ?
N2 C51 1.354(7) . ?
N2 C2 1.404(6) . ?
N2 H2 0.8600 . ?
N4 C17 1.327(6) . ?
N4 C21 1.336(7) . ?
N4 Cd1 2.300(4) 1_464 ?
C22 C27 1.374(7) . ?
C22 C23 1.390(7) . ?
C22 C28 1.492(7) . ?
C23 C24 1.373(7) . ?
C23 H23 0.9300 . ?
C16 C15 1.516(7) . ?
C18 C19 1.399(7) . ?
C18 C17 1.404(7) . ?
C24 C25 1.385(8) . ?
C24 C29 1.515(8) . ?
C14 C11 1.501(7) . ?
C14 C15 1.560(7) . ?
C14 C15 1.581(7) 2_485 ?
C14 H14 0.9800 . ?
C1 C2 1.368(7) . ?
C1 H1 0.9300 . ?
C11 C12 1.374(8) . ?
C11 C10 1.394(7) . ?
C5 C4 1.346(8) . ?
C5 H5 0.9300 . ?
C9 C10 1.372(8) . ?
C9 C8 1.377(8) . ?
C9 H9 0.9300 . ?
C27 C26 1.393(7) . ?
C27 H27 0.9300 . ?
C7 C6 1.314(8) . ?
C7 C8 1.454(8) . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C2 C3 1.382(7) . ?
C51 C6 1.464(8) . ?
C3 C4 1.383(8) . ?
C3 H3A 0.9300 . ?
C25 C26 1.387(8) . ?
C25 H25 0.9300 . ?
C19 C20 1.355(7) . ?
C19 H19 0.9300 . ?
C21 C20 1.372(7) . ?
C21 H21 0.9300 . ?
C8 C13 1.387(8) . ?
C15 C14 1.581(7) 2_485 ?
C15 H15 0.9800 . ?
C26 H26 0.9300 . ?
C13 C12 1.383(8) . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8957 . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8783 . ?

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 N1 95.65(14) 1_455 . ?
O3 Cd1 N4 96.70(15) 1_455 1_646 ?
N1 Cd1 N4 160.49(16) . 1_646 ?
O3 Cd1 O1 89.38(14) 1_455 . ?
N1 Cd1 O1 93.41(14) . . ?
N4 Cd1 O1 101.74(15) 1_646 . ?
O3 Cd1 O2 144.32(16) 1_455 . ?
N1 Cd1 O2 89.06(14) . . ?
N4 Cd1 O2 89.66(14) 1_646 . ?
O1 Cd1 O2 54.99(13) . . ?
O3 Cd1 O3W 110.1(2) 1_455 . ?
N1 Cd1 O3W 82.7(3) . . ?
N4 Cd1 O3W 78.9(3) 1_646 . ?
O1 Cd1 O3W 160.39(19) . . ?
O2 Cd1 O3W 105.6(2) . . ?
O3 Cd1 C28 116.78(17) 1_455 . ?
N1 Cd1 C28 91.55(15) . . ?
N4 Cd1 C28 96.26(16) 1_646 . ?
O1 Cd1 C28 27.42(15) . . ?
O2 Cd1 C28 27.57(14) . . ?
O3W Cd1 C28 133.1(2) . . ?
C28 O2 Cd1 90.0(3) . . ?
C28 O1 Cd1 93.6(3) . . ?
C29 O3 Cd1 108.9(4) . 1_655 ?
C5 N1 C1 117.1(4) . . ?
C5 N1 Cd1 122.8(4) . . ?
C1 N1 Cd1 119.7(3) . . ?
C16 N3 C18 125.8(5) . . ?
C16 N3 H3 117.1 . . ?
C18 N3 H3 117.1 . . ?
C51 N2 C2 127.5(5) . . ?
C51 N2 H2 116.2 . . ?
C2 N2 H2 116.2 . . ?
C17 N4 C21 118.5(4) . . ?
C17 N4 Cd1 124.0(3) . 1_464 ?
C21 N4 Cd1 117.5(4) . 1_464 ?
C27 C22 C23 119.0(5) . . ?
C27 C22 C28 120.0(5) . . ?
C23 C22 C28 121.0(5) . . ?
O1 C28 O2 121.4(5) . . ?
O1 C28 C22 118.8(6) . . ?
O2 C28 C22 119.7(5) . . ?
O1 C28 Cd1 59.0(3) . . ?
O2 C28 Cd1 62.4(3) . . ?
C22 C28 Cd1 176.5(4) . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O6 C16 N3 124.3(5) . . ?
O6 C16 C15 122.5(5) . . ?
N3 C16 C15 112.8(5) . . ?
N3 C18 C19 126.0(5) . . ?
N3 C18 C17 117.7(4) . . ?
C19 C18 C17 116.3(5) . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 C29 121.5(6) . . ?
C25 C24 C29 119.6(5) . . ?
C11 C14 C15 120.6(5) . . ?
C11 C14 C15 113.8(5) . 2_485 ?
C15 C14 C15 90.0(4) . 2_485 ?
C11 C14 H14 110.3 . . ?
C15 C14 H14 110.3 . . ?
C15 C14 H14 110.3 2_485 . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
O4 C29 O3 124.2(6) . . ?
O4 C29 C24 120.3(6) . . ?
O3 C29 C24 115.5(6) . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C14 123.2(5) . . ?
C10 C11 C14 118.7(5) . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C22 C27 C26 120.2(5) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C6 C7 C8 125.9(6) . . ?
C6 C7 H7 117.1 . . ?
C8 C7 H7 117.1 . . ?
N4 C17 C18 123.4(5) . . ?
N4 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 N2 117.1(5) . . ?
C3 C2 N2 124.0(5) . . ?
O5 C51 N2 121.7(6) . . ?
O5 C51 C6 122.6(6) . . ?
N2 C51 C6 115.5(6) . . ?
C2 C3 C4 118.3(5) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N4 C21 C20 121.8(5) . . ?
N4 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C9 C8 C13 118.1(6) . . ?
C9 C8 C7 122.0(6) . . ?
C13 C8 C7 119.9(6) . . ?
C16 C15 C14 114.6(4) . . ?
C16 C15 C14 114.6(4) . 2_485 ?
C14 C15 C14 90.0(4) . 2_485 ?
C16 C15 H15 112.0 . . ?
C14 C15 H15 112.0 . . ?
C14 C15 H15 112.0 2_485 . ?
C25 C26 C27 119.8(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C12 C13 C8 120.3(6) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C7 C6 C51 123.8(6) . . ?
C7 C6 H6 118.1 . . ?
C51 C6 H6 118.1 . . ?
C9 C10 C11 120.7(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 85.3 . . ?
Cd1 O3W H3WA 109.3 . . ?
Cd1 O3W H3WB 119.2 . . ?
H3WA O3W H3WB 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C28 O2 0.6(5) . . . . ?
Cd1 O1 C28 C22 -176.8(4) . . . . ?
Cd1 O2 C28 O1 -0.6(5) . . . . ?
Cd1 O2 C28 C22 176.8(4) . . . . ?
C27 C22 C28 O1 -3.0(7) . . . . ?
C23 C22 C28 O1 177.2(4) . . . . ?
C27 C22 C28 O2 179.5(5) . . . . ?
C23 C22 C28 O2 -0.3(8) . . . . ?
C27 C22 C23 C24 0.9(8) . . . . ?
C28 C22 C23 C24 -179.2(5) . . . . ?
C18 N3 C16 O6 11.8(9) . . . . ?
C18 N3 C16 C15 -161.6(5) . . . . ?
C16 N3 C18 C19 -17.6(9) . . . . ?
C16 N3 C18 C17 161.7(5) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C22 C23 C24 C29 -178.5(5) . . . . ?
C5 N1 C1 C2 1.2(8) . . . . ?
Cd1 N1 C1 C2 174.3(4) . . . . ?
Cd1 O3 C29 O4 2.8(7) 1_655 . . . ?
Cd1 O3 C29 C24 -177.4(4) 1_655 . . . ?
C23 C24 C29 O4 7.2(9) . . . . ?
C25 C24 C29 O4 -170.9(6) . . . . ?
C23 C24 C29 O3 -172.7(5) . . . . ?
C25 C24 C29 O3 9.2(8) . . . . ?
C15 C14 C11 C12 29.0(9) . . . . ?
C15 C14 C11 C12 -76.1(7) 2_485 . . . ?
C15 C14 C11 C10 -158.5(5) . . . . ?
C15 C14 C11 C10 96.5(6) 2_485 . . . ?
C1 N1 C5 C4 -0.4(8) . . . . ?
Cd1 N1 C5 C4 -173.3(5) . . . . ?
C23 C22 C27 C26 -0.7(8) . . . . ?
C28 C22 C27 C26 179.4(5) . . . . ?
C21 N4 C17 C18 1.8(9) . . . . ?
Cd1 N4 C17 C18 -179.2(4) 1_464 . . . ?
N3 C18 C17 N4 179.8(5) . . . . ?
C19 C18 C17 N4 -0.8(9) . . . . ?
N1 C1 C2 C3 -0.9(9) . . . . ?
N1 C1 C2 N2 -179.4(5) . . . . ?
C51 N2 C2 C1 -160.3(6) . . . . ?
C51 N2 C2 C3 21.2(10) . . . . ?
C2 N2 C51 O5 9.6(12) . . . . ?
C2 N2 C51 C6 -174.9(6) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
N2 C2 C3 C4 178.3(5) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C29 C24 C25 C26 177.8(5) . . . . ?
N3 C18 C19 C20 178.9(6) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C17 N4 C21 C20 -1.6(10) . . . . ?
Cd1 N4 C21 C20 179.3(5) 1_464 . . . ?
C10 C9 C8 C13 -4.4(10) . . . . ?
C10 C9 C8 C7 176.2(6) . . . . ?
C6 C7 C8 C9 -21.1(12) . . . . ?
C6 C7 C8 C13 159.5(7) . . . . ?
O6 C16 C15 C14 11.3(8) . . . . ?
N3 C16 C15 C14 -175.2(5) . . . . ?
O6 C16 C15 C14 -90.9(7) . . . 2_485 ?
N3 C16 C15 C14 82.7(6) . . . 2_485 ?
C11 C14 C15 C16 124.8(6) . . . . ?
C15 C14 C15 C16 -117.3(6) 2_485 . . . ?
C11 C14 C15 C14 -117.9(6) . . . 2_485 ?
C15 C14 C15 C14 0.001(1) 2_485 . . 2_485 ?
C24 C25 C26 C27 0.6(9) . . . . ?
C22 C27 C26 C25 0.0(9) . . . . ?
C9 C8 C13 C12 5.5(10) . . . . ?
C7 C8 C13 C12 -175.0(6) . . . . ?
C8 C7 C6 C51 -177.3(7) . . . . ?
O5 C51 C6 C7 -12.3(13) . . . . ?
N2 C51 C6 C7 172.2(7) . . . . ?
C8 C9 C10 C11 -0.6(10) . . . . ?
C12 C11 C10 C9 4.4(9) . . . . ?
C14 C11 C10 C9 -168.6(6) . . . . ?
C18 C19 C20 C21 0.6(10) . . . . ?
N4 C21 C20 C19 0.5(11) . . . . ?
N1 C5 C4 C3 -0.7(10) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C10 C11 C12 C13 -3.2(10) . . . . ?
C14 C11 C12 C13 169.4(6) . . . . ?
C8 C13 C12 C11 -1.7(10) . . . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.098

_shelxl_version_number           2014-3


