# 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_exp_6209
_database_code_depnum_ccdc_archive 'CCDC 2018947'
loop_
_audit_author_name
_audit_author_address
'ping ju'
;Qufu Normal Universit
China
;
_audit_update_record             
;
2020-07-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_audit_creation_date             2020-07-11
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H19 Cd2 N2 O12, 2(H2 O)'
_chemical_formula_sum            'C23 H23 Cd2 N2 O14'
_chemical_formula_weight         776.23
_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'
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 1 2/c 1'
_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                   27.1246(13)
_cell_length_b                   13.9423(6)
_cell_length_c                   13.4820(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.092(4)
_cell_angle_gamma                90
_cell_volume                     5059.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      29.1390
_cell_measurement_theta_min      4.0140
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   24.996
_exptl_transmission_factor_min   3.535
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10634
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8490
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  19.00   1.00   10.00    --   15.49 -57.00  60.00   71
  2  ω    -48.00 -11.00   1.00   10.00    --   15.49 -19.00 -90.00   37
  3  ω    -43.00  42.00   1.00   10.00    --   15.49 -77.00-150.00   85
  4  ω     51.00  86.00   1.00   10.00    --   15.49 178.00-150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140779000
_diffrn_orient_matrix_UB_12      0.0391050000
_diffrn_orient_matrix_UB_13      -0.0150155000
_diffrn_orient_matrix_UB_21      -0.0209220000
_diffrn_orient_matrix_UB_22      0.0159333000
_diffrn_orient_matrix_UB_23      -0.0326356000
_diffrn_orient_matrix_UB_31      -0.0076408000
_diffrn_orient_matrix_UB_32      0.0283203000
_diffrn_orient_matrix_UB_33      0.0390417000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3841
_reflns_number_total             4441
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.053
_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)+(0.0243P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0568
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cd2 Cd 0.33478(2) -0.26632(2) 0.37175(2) 0.01820(8) Uani 1 1 d . . . . .
Cd1 Cd 0.35931(2) -0.51740(2) 0.27189(2) 0.01707(7) Uani 1 1 d . . . . .
C7 C 0.42561(11) -0.5203(2) 0.1360(2) 0.0171(7) Uani 1 1 d . . . . .
O2W O 0.25042(8) -0.22153(16) 0.33223(16) 0.0296(6) Uani 1 1 d . . . . .
H2WA H 0.2340 -0.2682 0.3039 0.044 Uiso 1 1 d R U . . .
H2WB H 0.2386 -0.2069 0.3858 0.044 Uiso 1 1 d R U . . .
O2 O 0.31425(8) -0.36015(16) 0.23132(15) 0.0325(6) Uani 1 1 d . . . . .
O3W O 0.29362(13) -0.3544(2) 0.5035(2) 0.0339(7) Uani 1 1 d . . . . .
C20 C 0.40909(12) -0.0392(2) 0.1894(2) 0.0275(8) Uani 1 1 d . . . . .
H20 H 0.4066 0.0269 0.1807 0.033 Uiso 1 1 calc R U . . .
O3 O 0.37746(7) -0.41033(16) 0.40033(15) 0.0259(5) Uani 1 1 d . . . . .
O6 O 0.42638(8) -0.46030(16) 0.20564(15) 0.0250(5) Uani 1 1 d . . . . .
O5 O 0.39661(7) -0.59064(15) 0.12750(15) 0.0229(5) Uani 1 1 d . . . . .
O4W O 0.28911(9) -0.5833(2) 0.3059(2) 0.0298(6) Uani 1 1 d . . . . .
O4 O 0.42180(8) -0.28603(16) 0.45710(17) 0.0333(6) Uani 1 1 d . . . . .
C19 C 0.44088(11) -0.0921(2) 0.1371(2) 0.0202(7) Uani 1 1 d . . . . .
N1 N 0.40024(9) -0.65683(18) 0.35295(18) 0.0192(6) Uani 1 1 d . . . . .
O1 O 0.30774(9) -0.46744(16) 0.11313(17) 0.0344(6) Uani 1 1 d . . . . .
C8 C 0.50282(10) -0.4464(2) 0.0870(2) 0.0177(7) Uani 1 1 d . . . . .
H8 H 0.5047 -0.4101 0.1452 0.021 Uiso 1 1 calc R U . . .
N2 N 0.38288(9) -0.17915(18) 0.27032(18) 0.0219(6) Uani 1 1 d . . . . .
C6 C 0.46306(10) -0.5082(2) 0.0631(2) 0.0146(7) Uani 1 1 d . . . . .
O1W O 0.33287(10) -0.15255(17) 0.48441(18) 0.0490(7) Uani 1 1 d . . . . .
H1WA H 0.3605 -0.1522 0.5280 0.074 Uiso 1 1 d R U . . .
H1WB H 0.3300 -0.0942 0.4567 0.074 Uiso 1 1 d R U . . .
C15 C 0.44850(11) -0.6719(2) 0.3482(2) 0.0221(7) Uani 1 1 d . . . . .
H15 H 0.4660 -0.6254 0.3175 0.027 Uiso 1 1 calc R U . . .
C1 C 0.29951(11) -0.3859(2) 0.1432(2) 0.0193(7) Uani 1 1 d . . . . .
C23 C 0.44452(11) -0.1893(2) 0.1584(2) 0.0240(7) Uani 1 1 d . . . . .
H23 H 0.4670 -0.2271 0.1291 0.029 Uiso 1 1 calc R U . . .
C22 C 0.41496(12) -0.2297(2) 0.2226(2) 0.0248(8) Uani 1 1 d . . . . .
H22 H 0.4172 -0.2955 0.2336 0.030 Uiso 1 1 calc R U . . .
C17 C 0.47011(11) -0.0459(2) 0.0637(2) 0.0213(7) Uani 1 1 d . . . . .
C14 C 0.47394(12) -0.7518(2) 0.3857(2) 0.0240(8) Uani 1 1 d . . . . .
H14 H 0.5077 -0.7576 0.3811 0.029 Uiso 1 1 calc R U . . .
C5 C 0.41740(11) -0.3729(2) 0.4436(2) 0.0212(7) Uani 1 1 d . . . . .
C21 C 0.38138(12) -0.0851(2) 0.2541(2) 0.0255(8) Uani 1 1 d . . . . .
H21 H 0.3604 -0.0482 0.2883 0.031 Uiso 1 1 calc R U . . .
C18 C 0.49439(12) 0.0398(2) 0.0901(2) 0.0231(7) Uani 1 1 d . . . . .
H18 H 0.4902 0.0670 0.1515 0.028 Uiso 1 1 calc R U . . .
C16 C 0.47546(11) -0.0871(2) -0.0297(2) 0.0201(7) Uani 1 1 d . . . . .
C4 C 0.46012(10) -0.5617(2) -0.0251(2) 0.0154(6) Uani 1 1 d . . . . .
C13 C 0.44917(11) -0.8240(2) 0.4307(2) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.28591(11) -0.2191(2) 0.0741(2) 0.0169(7) Uani 1 1 d . . . . .
H3 H 0.3099 -0.1977 0.1244 0.020 Uiso 1 1 calc R U . . .
C2 C 0.27266(10) -0.3152(2) 0.0711(2) 0.0156(6) Uani 1 1 d . . . . .
C10 C 0.21752(11) -0.4474(2) -0.0085(2) 0.0186(7) Uani 1 1 d . . . . .
C9 C 0.23573(10) -0.3459(2) -0.0039(2) 0.0139(6) Uani 1 1 d . . . . .
O7 O 0.22563(8) -0.49727(15) -0.08342(16) 0.0276(5) Uani 1 1 d . . . . .
O8 O 0.19444(8) -0.47507(15) 0.06063(17) 0.0287(5) Uani 1 1 d . . . . .
O6W O 0.39322(10) -0.20158(18) 0.65324(19) 0.0433(7) Uani 1 1 d G . . . .
H6WA H 0.3965 -0.2617 0.6463 0.065 Uiso 1 1 d G U . . .
H6WB H 0.3700 -0.1907 0.6888 0.065 Uiso 1 1 d G U . . .
C12 C 0.39857(11) -0.8097(2) 0.4341(2) 0.0241(7) Uani 1 1 d . . . . .
H12 H 0.3798 -0.8563 0.4617 0.029 Uiso 1 1 calc R U . . .
C11 C 0.37632(12) -0.7258(2) 0.3963(2) 0.0244(7) Uani 1 1 d . . . . .
H11 H 0.3427 -0.7170 0.4013 0.029 Uiso 1 1 calc R U . . .
O5W O 0.19273(10) -0.37692(17) 0.25714(18) 0.0389(6) Uani 1 1 d G . . . .
H5WA H 0.1912 -0.4014 0.1991 0.058 Uiso 1 1 d G U . . .
H5WB H 0.1978 -0.4209 0.3008 0.058 Uiso 1 1 d G U . . .
H4WA H 0.2732(13) -0.614(3) 0.264(3) 0.041(13) Uiso 1 1 d . . . . .
H4WB H 0.2707(16) -0.563(3) 0.333(3) 0.061(18) Uiso 1 1 d . . . . .
H3WA H 0.3163(14) -0.390(3) 0.530(3) 0.044(13) Uiso 1 1 d . . . . .
H3WB H 0.2729(16) -0.377(3) 0.482(3) 0.06(2) 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
Cd2 O2W 2.368(2) . ?
Cd2 O2 2.312(2) . ?
Cd2 O3W 2.530(3) . ?
Cd2 O3 2.326(2) . ?
Cd2 O4 2.510(2) . ?
Cd2 N2 2.343(3) . ?
Cd2 O1W 2.201(2) . ?
Cd1 C7 2.721(3) . ?
Cd1 O2 2.537(2) . ?
Cd1 O3 2.293(2) . ?
Cd1 O6 2.268(2) . ?
Cd1 O5 2.518(2) . ?
Cd1 O4W 2.213(2) . ?
Cd1 N1 2.430(2) . ?
Cd1 O1 2.507(2) . ?
C7 O6 1.256(4) . ?
C7 O5 1.254(3) . ?
C7 C6 1.507(4) . ?
O2 C1 1.258(3) . ?
C20 C19 1.392(4) . ?
C20 C21 1.377(4) . ?
O3 C5 1.276(4) . ?
O4 C5 1.229(4) . ?
C19 C23 1.386(4) . ?
C19 C17 1.489(4) . ?
N1 C15 1.335(4) . ?
N1 C11 1.334(4) . ?
O1 C1 1.237(4) . ?
C8 C6 1.386(4) . ?
C8 C4 1.388(4) 5_645 ?
N2 C22 1.344(4) . ?
N2 C21 1.330(4) . ?
C6 C4 1.398(4) . ?
C15 C14 1.374(4) . ?
C1 C2 1.507(4) . ?
C23 C22 1.371(4) . ?
C17 C18 1.390(4) . ?
C17 C16 1.407(4) . ?
C14 C13 1.391(4) . ?
C5 C4 1.493(4) 6_546 ?
C18 C16 1.390(4) 5_655 ?
C16 C18 1.390(4) 5_655 ?
C16 C13 1.495(4) 6_545 ?
C4 C8 1.388(4) 5_645 ?
C4 C5 1.493(4) 6_545 ?
C13 C16 1.495(4) 6_546 ?
C13 C12 1.393(4) . ?
C3 C2 1.387(4) . ?
C3 C9 1.387(4) 7_545 ?
C2 C9 1.400(4) . ?
C10 C9 1.498(4) . ?
C10 O7 1.268(4) . ?
C10 O8 1.246(4) . ?
C9 C3 1.387(4) 7_545 ?
C12 C11 1.385(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
O2W Cd2 O3W 77.76(10) . . ?
O2W Cd2 O4 163.70(8) . . ?
O2 Cd2 O2W 80.60(8) . . ?
O2 Cd2 O3W 102.57(9) . . ?
O2 Cd2 O3 73.25(7) . . ?
O2 Cd2 O4 115.54(8) . . ?
O2 Cd2 N2 84.88(8) . . ?
O3 Cd2 O2W 135.41(8) . . ?
O3 Cd2 O3W 73.64(9) . . ?
O3 Cd2 O4 53.77(7) . . ?
O3 Cd2 N2 104.05(8) . . ?
O4 Cd2 O3W 95.54(10) . . ?
N2 Cd2 O2W 108.91(8) . . ?
N2 Cd2 O3W 170.91(10) . . ?
N2 Cd2 O4 76.37(8) . . ?
O1W Cd2 O2W 82.00(9) . . ?
O1W Cd2 O2 161.62(8) . . ?
O1W Cd2 O3W 79.36(10) . . ?
O1W Cd2 O3 124.16(8) . . ?
O1W Cd2 O4 82.16(8) . . ?
O1W Cd2 N2 95.23(10) . . ?
O2 Cd1 C7 102.03(8) . . ?
O3 Cd1 C7 114.83(8) . . ?
O3 Cd1 O2 69.69(7) . . ?
O3 Cd1 O5 141.11(7) . . ?
O3 Cd1 N1 97.91(8) . . ?
O3 Cd1 O1 120.60(7) . . ?
O6 Cd1 C7 27.26(8) . . ?
O6 Cd1 O2 90.01(8) . . ?
O6 Cd1 O3 87.76(8) . . ?
O6 Cd1 O5 54.51(7) . . ?
O6 Cd1 N1 96.53(8) . . ?
O6 Cd1 O1 87.50(8) . . ?
O5 Cd1 C7 27.33(7) . . ?
O5 Cd1 O2 114.37(7) . . ?
O4W Cd1 C7 142.22(11) . . ?
O4W Cd1 O2 89.99(9) . . ?
O4W Cd1 O3 102.95(10) . . ?
O4W Cd1 O6 168.56(10) . . ?
O4W Cd1 O5 115.45(10) . . ?
O4W Cd1 N1 86.07(9) . . ?
O4W Cd1 O1 83.61(9) . . ?
N1 Cd1 C7 89.30(8) . . ?
N1 Cd1 O2 165.81(8) . . ?
N1 Cd1 O5 79.54(7) . . ?
N1 Cd1 O1 141.44(8) . . ?
O1 Cd1 C7 76.98(8) . . ?
O1 Cd1 O2 51.14(7) . . ?
O1 Cd1 O5 71.80(7) . . ?
O6 C7 Cd1 55.81(15) . . ?
O6 C7 C6 117.6(3) . . ?
O5 C7 Cd1 67.28(15) . . ?
O5 C7 O6 122.8(3) . . ?
O5 C7 C6 119.6(3) . . ?
C6 C7 Cd1 172.6(2) . . ?
Cd2 O2 Cd1 104.57(7) . . ?
C1 O2 Cd2 162.0(2) . . ?
C1 O2 Cd1 92.62(18) . . ?
C21 C20 C19 119.7(3) . . ?
Cd1 O3 Cd2 112.39(8) . . ?
C5 O3 Cd2 95.75(19) . . ?
C5 O3 Cd1 134.56(19) . . ?
C7 O6 Cd1 96.93(18) . . ?
C7 O5 Cd1 85.38(17) . . ?
C5 O4 Cd2 88.35(19) . . ?
C20 C19 C17 121.4(3) . . ?
C23 C19 C20 116.5(3) . . ?
C23 C19 C17 122.0(3) . . ?
C15 N1 Cd1 120.0(2) . . ?
C11 N1 Cd1 123.59(19) . . ?
C11 N1 C15 116.1(3) . . ?
C1 O1 Cd1 94.59(18) . . ?
C6 C8 C4 120.8(3) . 5_645 ?
C22 N2 Cd2 116.6(2) . . ?
C21 N2 Cd2 126.9(2) . . ?
C21 N2 C22 116.5(3) . . ?
C8 C6 C7 119.1(3) . . ?
C8 C6 C4 119.3(3) . . ?
C4 C6 C7 121.5(3) . . ?
N1 C15 C14 124.1(3) . . ?
O2 C1 C2 119.6(3) . . ?
O1 C1 O2 121.5(3) . . ?
O1 C1 C2 118.8(3) . . ?
C22 C23 C19 120.0(3) . . ?
N2 C22 C23 123.4(3) . . ?
C18 C17 C19 118.5(3) . . ?
C18 C17 C16 118.8(3) . . ?
C16 C17 C19 122.7(3) . . ?
C15 C14 C13 120.0(3) . . ?
O3 C5 C4 117.7(3) . 6_546 ?
O4 C5 O3 122.1(3) . . ?
O4 C5 C4 120.1(3) . 6_546 ?
N2 C21 C20 123.7(3) . . ?
C16 C18 C17 123.6(3) 5_655 . ?
C17 C16 C13 124.1(3) . 6_545 ?
C18 C16 C17 117.6(3) 5_655 . ?
C18 C16 C13 118.3(3) 5_655 6_545 ?
C8 C4 C6 119.9(3) 5_645 . ?
C8 C4 C5 118.3(3) 5_645 6_545 ?
C6 C4 C5 121.8(3) . 6_545 ?
C14 C13 C16 121.4(3) . 6_546 ?
C14 C13 C12 116.2(3) . . ?
C12 C13 C16 122.4(3) . 6_546 ?
C2 C3 C9 121.7(3) . 7_545 ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C9 118.4(3) . . ?
C9 C2 C1 120.8(3) . . ?
O7 C10 C9 117.5(3) . . ?
O8 C10 C9 117.1(3) . . ?
O8 C10 O7 125.3(3) . . ?
C3 C9 C2 119.9(3) 7_545 . ?
C3 C9 C10 118.7(2) 7_545 . ?
C2 C9 C10 121.4(3) . . ?
C11 C12 C13 119.7(3) . . ?
N1 C11 C12 123.8(3) . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.894
_oxdiff_exptl_absorpt_empirical_full_min 0.684
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
