# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2181290'
loop_
_audit_author_name
_audit_author_address
'Hong-Jian Cheng'
;Changshu Insititute of Technology
China
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H28 Cd2 N8 O9'
_chemical_formula_sum            'C41 H28 Cd2 N8 O9'
_chemical_formula_weight         1001.51

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.100(15)
_cell_length_b                   13.66(2)
_cell_length_c                   17.31(3)
_cell_angle_alpha                101.538(19)
_cell_angle_beta                 93.524(19)
_cell_angle_gamma                102.071(19)
_cell_volume                     2275(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6671
_cell_measurement_theta_min      2.285
_cell_measurement_theta_max      26.691

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   0.788
_exptl_transmission_factor_max   0.820
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.993
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker ApexII'
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_reflns_number            20454
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.208
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.006
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             7837
_reflns_number_gt                5797
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEXII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+0.6722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7837
_refine_ls_number_parameters     560
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.087
_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 0.85397(3) -0.08183(2) 0.54906(2) 0.02564(12) Uani 1 1 d . . . . .
Cd2 Cd 0.87618(4) 0.40650(3) 1.04898(2) 0.02949(13) Uani 1 1 d . . . . .
O1 O 0.3788(4) 0.4362(3) 0.5995(2) 0.0561(12) Uani 1 1 d . . . . .
O2 O 0.6650(4) -0.1866(3) 0.5885(2) 0.0408(9) Uani 1 1 d . . . . .
O3 O 0.7965(4) -0.0830(3) 0.6896(2) 0.0551(11) Uani 1 1 d . . . . .
O4 O 0.2850(5) -0.2724(3) 0.9172(3) 0.0687(14) Uani 1 1 d . . . . .
O5 O 0.2849(4) -0.4276(3) 0.8518(2) 0.0463(10) Uani 1 1 d . . . . .
O6 O 0.7998(4) -0.1787(3) 0.4213(2) 0.0412(9) Uani 1 1 d . . . . .
O7 O 0.9409(4) -0.0369(3) 0.4116(2) 0.0444(10) Uani 1 1 d . . . . .
O8 O 1.0464(5) -0.2700(3) 0.0295(3) 0.0604(12) Uani 1 1 d . . . . .
O9 O 0.9509(4) -0.4180(3) 0.0522(2) 0.0501(11) Uani 1 1 d . . . . .
N1 N 0.7397(4) 0.0429(3) 0.5443(3) 0.0363(11) Uani 1 1 d . . . . .
N2 N 0.6353(4) 0.1692(3) 0.5776(3) 0.0332(10) Uani 1 1 d . . . . .
N3 N 0.7237(5) 0.4087(5) 0.9488(3) 0.0567(15) Uani 1 1 d . . . . .
N4 N 0.6127(5) 0.3880(5) 0.8319(3) 0.0627(17) Uani 1 1 d . . . . .
N5 N -0.0128(4) 0.8028(3) 0.5591(3) 0.0361(11) Uani 1 1 d . . . . .
N6 N 0.0978(4) 0.6795(3) 0.5281(3) 0.0335(10) Uani 1 1 d . . . . .
N7 N 0.0277(4) 0.4197(4) 0.1560(3) 0.0389(11) Uani 1 1 d . . . . .
N8 N 0.1275(5) 0.4496(3) 0.2773(3) 0.0411(12) Uani 1 1 d . . . . .
C1 C 0.7114(6) 0.1092(4) 0.6030(3) 0.0426(15) Uani 1 1 d . . . . .
H1A H 0.740241 0.114401 0.656051 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6792(7) 0.0592(5) 0.4779(4) 0.0571(19) Uani 1 1 d . . . . .
H2A H 0.681867 0.022607 0.426747 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6148(7) 0.1359(5) 0.4961(4) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.565689 0.161596 0.460805 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5881(5) 0.2507(4) 0.6240(3) 0.0297(12) Uani 1 1 d . . . . .
C5 C 0.6228(6) 0.2777(4) 0.7053(3) 0.0434(15) Uani 1 1 d . . . . .
H5B H 0.675603 0.242617 0.730485 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5765(6) 0.3585(4) 0.7479(3) 0.0410(14) Uani 1 1 d . . . . .
C7 C 0.4972(5) 0.4110(4) 0.7123(3) 0.0356(13) Uani 1 1 d . . . . .
H7B H 0.467967 0.465482 0.742190 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4621(5) 0.3813(4) 0.6317(3) 0.0276(11) Uani 1 1 d . . . . .
C9 C 0.5081(5) 0.3009(4) 0.5860(3) 0.0284(11) Uani 1 1 d . . . . .
H9A H 0.485256 0.281722 0.531362 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7132(6) 0.3690(4) 0.8742(3) 0.0404(14) Uani 1 1 d . . . . .
H10A H 0.771933 0.329911 0.851912 0.049 Uiso 1 1 calc R U . . .
C11 C 0.658(2) 0.4944(16) 0.9524(12) 0.111(7) Uani 0.544(9) 1 d . U P A 1
H11A H 0.674318 0.555760 0.990052 0.133 Uiso 0.544(9) 1 calc R U P A 1
C11A C 0.6029(14) 0.4335(11) 0.9609(9) 0.068(4) Uani 0.544(9) 1 d . U P A 2
H11C H 0.578788 0.465102 1.009005 0.082 Uiso 0.544(9) 1 calc R U P A 2
C12 C 0.5647(14) 0.4608(10) 0.8852(8) 0.044(4) Uani 0.456(9) 1 d . U P A 1
H12A H 0.484721 0.482626 0.876926 0.053 Uiso 0.456(9) 1 calc R U P A 1
C12A C 0.5186(19) 0.4028(14) 0.8872(11) 0.076(5) Uani 0.456(9) 1 d . U P A 2
H12B H 0.424840 0.394583 0.878074 0.091 Uiso 0.456(9) 1 calc R U P A 2
C13 C 0.3475(5) 0.4060(4) 0.5159(3) 0.0279(11) Uani 1 1 d . . . . .
H13A H 0.300657 0.334183 0.502600 0.033 Uiso 1 1 calc R U . . .
H13B H 0.432296 0.411757 0.491923 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2659(5) 0.4625(4) 0.4809(3) 0.0298(12) Uani 1 1 d . . . . .
C15 C 0.2325(5) 0.4311(4) 0.4004(3) 0.0299(12) Uani 1 1 d . . . . .
H15A H 0.260820 0.374919 0.372556 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1572(5) 0.4826(4) 0.3606(3) 0.0326(12) Uani 1 1 d . . . . .
C17 C 0.1132(5) 0.5666(4) 0.4024(3) 0.0365(13) Uani 1 1 d . . . . .
H17A H 0.063667 0.602269 0.375618 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1440(5) 0.5962(4) 0.4838(3) 0.0300(12) Uani 1 1 d . . . . .
C19 C 0.2205(5) 0.5443(3) 0.5232(3) 0.0271(11) Uani 1 1 d . . . . .
H19A H 0.241408 0.564390 0.577941 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0298(6) 0.4645(4) 0.2303(3) 0.0404(14) Uani 1 1 d . . . . .
H20A H -0.031978 0.503331 0.248300 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2046(8) 0.3985(6) 0.2266(4) 0.086(3) Uani 1 1 d . . . . .
H21A H 0.285084 0.380678 0.240981 0.103 Uiso 1 1 calc R U . . .
C22 C 0.1409(8) 0.3798(6) 0.1530(4) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.169342 0.345176 0.107380 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0079(5) 0.7303(4) 0.5030(3) 0.0328(12) Uani 1 1 d . . . . .
H23A H -0.034450 0.715134 0.451458 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1344(7) 0.7247(5) 0.6080(4) 0.066(2) Uani 1 1 d . . . . .
H24A H 0.194386 0.706751 0.642741 0.079 Uiso 1 1 calc R U . . .
C25 C 0.0652(7) 0.8003(5) 0.6251(4) 0.0592(19) Uani 1 1 d . . . . .
H25A H 0.070530 0.843710 0.674584 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6942(5) -0.1531(4) 0.6604(3) 0.0313(12) Uani 1 1 d . . . . .
C27 C 0.3288(6) -0.3326(5) 0.8654(3) 0.0411(14) Uani 1 1 d . . . . .
C28 C 0.6032(5) -0.1991(4) 0.7158(3) 0.0331(12) Uani 1 1 d . . . . .
C29 C 0.6159(7) -0.1582(5) 0.7954(4) 0.067(2) Uani 1 1 d . . . . .
H29A H 0.685321 -0.100977 0.817044 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5281(8) -0.1999(5) 0.8442(4) 0.076(2) Uani 1 1 d . . . . .
H30A H 0.536277 -0.168862 0.897812 0.091 Uiso 1 1 calc R U . . .
C31 C 0.4284(5) -0.2871(4) 0.8142(3) 0.0358(13) Uani 1 1 d . . . . .
C32 C 0.4182(5) -0.3312(4) 0.7356(3) 0.0337(12) Uani 1 1 d . . . . .
H32A H 0.353510 -0.391677 0.714936 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5021(5) -0.2873(4) 0.6865(3) 0.0359(13) Uani 1 1 d . . . . .
H33A H 0.491146 -0.317072 0.632606 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8771(5) -0.1269(4) 0.3834(3) 0.0308(12) Uani 1 1 d . . . . .
C35 C 0.9805(5) -0.3227(4) 0.0722(3) 0.0374(13) Uani 1 1 d . . . . .
C36 C 0.8964(5) -0.1760(4) 0.3002(3) 0.0322(12) Uani 1 1 d . . . . .
C37 C 0.8438(5) -0.2784(4) 0.2699(3) 0.0384(13) Uani 1 1 d . . . . .
H37A H 0.790403 -0.316731 0.300154 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8677(6) -0.3261(4) 0.1960(3) 0.0391(14) Uani 1 1 d . . . . .
H38A H 0.832693 -0.396153 0.177611 0.047 Uiso 1 1 calc R U . . .
C39 C 0.9434(5) -0.2705(4) 0.1492(3) 0.0355(13) Uani 1 1 d . . . . .
C40 C 0.9935(7) -0.1665(5) 0.1783(4) 0.064(2) Uani 1 1 d . . . . .
H40A H 1.043780 -0.127469 0.147226 0.077 Uiso 1 1 calc R U . . .
C41 C 0.9698(7) -0.1200(4) 0.2529(4) 0.0586(19) Uani 1 1 d . . . . .
H41A H 1.003841 -0.049837 0.271467 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.261(5) . ?
Cd1 N5 2.300(5) 1_645 ?
Cd1 O6 2.307(5) . ?
Cd1 O7 2.317(4) 2_756 ?
Cd1 O2 2.360(4) . ?
Cd1 O3 2.537(5) . ?
Cd2 N3 2.256(5) . ?
Cd2 N7 2.282(5) 1_656 ?
Cd2 O9 2.347(5) 1_566 ?
Cd2 O4 2.376(5) 2_657 ?
Cd2 O8 2.380(5) 2_756 ?
Cd2 O5 2.453(4) 2_657 ?
Cd2 O9 2.552(5) 2_756 ?
Cd2 C27 2.757(6) 2_657 ?
O1 C8 1.398(6) . ?
O1 C13 1.420(6) . ?
O2 C26 1.232(6) . ?
O3 C26 1.252(6) . ?
O4 C27 1.258(7) . ?
O5 C27 1.249(7) . ?
O6 C34 1.248(6) . ?
O7 C34 1.248(6) . ?
O8 C35 1.256(7) . ?
O9 C35 1.244(6) . ?
N1 C1 1.308(6) . ?
N1 C2 1.348(7) . ?
N2 C1 1.350(6) . ?
N2 C3 1.380(7) . ?
N2 C4 1.423(6) . ?
N3 C10 1.286(7) . ?
N3 C11A 1.350(14) . ?
N3 C11 1.45(2) . ?
N4 C10 1.315(7) . ?
N4 C12 1.401(13) . ?
N4 C12A 1.406(18) . ?
N4 C6 1.432(7) . ?
N5 C23 1.302(6) . ?
N5 C25 1.359(7) . ?
N6 C23 1.353(6) . ?
N6 C24 1.389(7) . ?
N6 C18 1.420(6) . ?
N7 C20 1.306(7) . ?
N7 C22 1.366(8) . ?
N8 C20 1.314(6) . ?
N8 C21 1.388(8) . ?
N8 C16 1.416(7) . ?
C2 C3 1.341(8) . ?
C4 C9 1.379(7) . ?
C4 C5 1.385(7) . ?
C5 C6 1.384(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.376(7) . ?
C8 C9 1.400(6) . ?
C11 C12 1.39(2) . ?
C11A C12A 1.42(2) . ?
C13 C14 1.426(6) . ?
C14 C15 1.371(7) . ?
C14 C19 1.388(6) . ?
C15 C16 1.379(7) . ?
C16 C17 1.400(7) . ?
C17 C18 1.384(7) . ?
C18 C19 1.386(7) . ?
C21 C22 1.342(9) . ?
C24 C25 1.360(8) . ?
C26 C28 1.505(8) . ?
C27 C31 1.502(8) . ?
C28 C29 1.366(8) . ?
C28 C33 1.388(7) . ?
C29 C30 1.379(9) . ?
C30 C31 1.374(8) . ?
C31 C32 1.362(7) . ?
C32 C33 1.371(7) . ?
C34 C36 1.504(7) . ?
C35 C39 1.489(7) . ?
C36 C37 1.371(7) . ?
C36 C41 1.376(8) . ?
C37 C38 1.374(7) . ?
C38 C39 1.378(7) . ?
C39 C40 1.383(8) . ?
C40 C41 1.380(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N5 174.80(16) . 1_645 ?
N1 Cd1 O6 100.98(16) . . ?
N5 Cd1 O6 82.47(16) 1_645 . ?
N1 Cd1 O7 91.93(19) . 2_756 ?
N5 Cd1 O7 82.93(19) 1_645 2_756 ?
O6 Cd1 O7 121.89(14) . 2_756 ?
N1 Cd1 O2 91.90(18) . . ?
N5 Cd1 O2 92.01(18) 1_645 . ?
O6 Cd1 O2 89.50(15) . . ?
O7 Cd1 O2 146.90(15) 2_756 . ?
N1 Cd1 O3 90.17(16) . . ?
N5 Cd1 O3 89.47(16) 1_645 . ?
O6 Cd1 O3 141.24(15) . . ?
O7 Cd1 O3 94.31(14) 2_756 . ?
O2 Cd1 O3 52.81(13) . . ?
N3 Cd2 N7 174.40(17) . 1_656 ?
N3 Cd2 O9 84.57(19) . 1_566 ?
N7 Cd2 O9 90.95(16) 1_656 1_566 ?
N3 Cd2 O4 88.9(2) . 2_657 ?
N7 Cd2 O4 93.2(2) 1_656 2_657 ?
O9 Cd2 O4 148.71(15) 1_566 2_657 ?
N3 Cd2 O8 92.1(2) . 2_756 ?
N7 Cd2 O8 93.29(18) 1_656 2_756 ?
O9 Cd2 O8 126.50(16) 1_566 2_756 ?
O4 Cd2 O8 84.23(18) 2_657 2_756 ?
N3 Cd2 O5 92.9(2) . 2_657 ?
N7 Cd2 O5 84.17(19) 1_656 2_657 ?
O9 Cd2 O5 95.70(14) 1_566 2_657 ?
O4 Cd2 O5 54.02(15) 2_657 2_657 ?
O8 Cd2 O5 137.79(15) 2_756 2_657 ?
N3 Cd2 O9 85.3(2) . 2_756 ?
N7 Cd2 O9 96.78(19) 1_656 2_756 ?
O9 Cd2 O9 74.41(14) 1_566 2_756 ?
O4 Cd2 O9 135.57(14) 2_657 2_756 ?
O8 Cd2 O9 52.12(15) 2_756 2_756 ?
O5 Cd2 O9 170.06(12) 2_657 2_756 ?
N3 Cd2 C27 91.5(2) . 2_657 ?
N7 Cd2 C27 88.1(2) 1_656 2_657 ?
O9 Cd2 C27 122.37(16) 1_566 2_657 ?
O4 Cd2 C27 27.09(15) 2_657 2_657 ?
O8 Cd2 C27 111.07(19) 2_756 2_657 ?
O5 Cd2 C27 26.93(15) 2_657 2_657 ?
O9 Cd2 C27 162.60(16) 2_756 2_657 ?
C8 O1 C13 114.6(4) . . ?
C26 O2 Cd1 96.5(3) . . ?
C26 O3 Cd1 87.6(3) . . ?
C27 O4 Cd2 93.6(4) . 2_657 ?
C27 O5 Cd2 90.2(3) . 2_657 ?
C34 O6 Cd1 102.2(3) . . ?
C34 O7 Cd1 149.7(3) . 2_756 ?
C35 O8 Cd2 96.4(3) . 2_756 ?
C35 O9 Cd2 164.5(4) . 1_544 ?
C35 O9 Cd2 88.7(3) . 2_756 ?
Cd2 O9 Cd2 105.59(14) 1_544 2_756 ?
C1 N1 C2 105.9(4) . . ?
C1 N1 Cd1 128.7(4) . . ?
C2 N1 Cd1 125.3(3) . . ?
C1 N2 C3 105.2(4) . . ?
C1 N2 C4 127.8(5) . . ?
C3 N2 C4 127.0(4) . . ?
C10 N3 C11A 104.7(8) . . ?
C10 N3 C11 103.5(9) . . ?
C10 N3 Cd2 130.9(4) . . ?
C11A N3 Cd2 122.8(7) . . ?
C11 N3 Cd2 120.6(9) . . ?
C10 N4 C12 104.0(7) . . ?
C10 N4 C12A 102.7(9) . . ?
C10 N4 C6 128.6(5) . . ?
C12 N4 C6 126.3(7) . . ?
C12A N4 C6 123.8(9) . . ?
C23 N5 C25 106.2(4) . . ?
C23 N5 Cd1 127.6(4) . 1_465 ?
C25 N5 Cd1 126.1(3) . 1_465 ?
C23 N6 C24 105.3(4) . . ?
C23 N6 C18 128.2(4) . . ?
C24 N6 C18 126.5(4) . . ?
C20 N7 C22 105.1(5) . . ?
C20 N7 Cd2 130.4(4) . 1_454 ?
C22 N7 Cd2 124.5(4) . 1_454 ?
C20 N8 C21 104.8(5) . . ?
C20 N8 C16 129.3(4) . . ?
C21 N8 C16 125.7(5) . . ?
N1 C1 N2 112.0(5) . . ?
C3 C2 N1 110.2(5) . . ?
C2 C3 N2 106.7(5) . . ?
C9 C4 C5 121.7(5) . . ?
C9 C4 N2 118.4(5) . . ?
C5 C4 N2 119.9(4) . . ?
C6 C5 C4 117.8(5) . . ?
C7 C6 C5 122.3(5) . . ?
C7 C6 N4 119.2(5) . . ?
C5 C6 N4 118.5(5) . . ?
C6 C7 C8 118.6(5) . . ?
C7 C8 O1 115.7(4) . . ?
C7 C8 C9 121.1(4) . . ?
O1 C8 C9 123.1(4) . . ?
C4 C9 C8 118.4(5) . . ?
N3 C10 N4 114.7(5) . . ?
C12 C11 N3 101.9(14) . . ?
N3 C11A C12A 108.3(13) . . ?
C11 C12 N4 107.6(13) . . ?
N4 C12A C11A 102.6(14) . . ?
O1 C13 C14 116.0(4) . . ?
C15 C14 C19 120.2(4) . . ?
C15 C14 C13 115.8(4) . . ?
C19 C14 C13 124.0(5) . . ?
C14 C15 C16 120.3(4) . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 N8 118.7(4) . . ?
C17 C16 N8 121.2(4) . . ?
C18 C17 C16 119.4(5) . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 N6 120.7(4) . . ?
C19 C18 N6 119.2(5) . . ?
C18 C19 C14 120.0(5) . . ?
N7 C20 N8 113.7(5) . . ?
C22 C21 N8 107.1(6) . . ?
C21 C22 N7 108.9(6) . . ?
N5 C23 N6 112.5(5) . . ?
C25 C24 N6 106.3(5) . . ?
N5 C25 C24 109.6(5) . . ?
O2 C26 O3 123.0(5) . . ?
O2 C26 C28 118.4(5) . . ?
O3 C26 C28 118.6(5) . . ?
O5 C27 O4 122.2(5) . . ?
O5 C27 C31 119.6(5) . . ?
O4 C27 C31 118.1(5) . . ?
O5 C27 Cd2 62.8(3) . 2_657 ?
O4 C27 Cd2 59.3(3) . 2_657 ?
C31 C27 Cd2 173.2(4) . 2_657 ?
C29 C28 C33 117.4(5) . . ?
C29 C28 C26 122.7(5) . . ?
C33 C28 C26 119.9(5) . . ?
C28 C29 C30 121.5(6) . . ?
C31 C30 C29 120.3(6) . . ?
C32 C31 C30 118.9(6) . . ?
C32 C31 C27 119.6(5) . . ?
C30 C31 C27 121.5(5) . . ?
C31 C32 C33 120.7(5) . . ?
C32 C33 C28 121.2(5) . . ?
O7 C34 O6 123.1(5) . . ?
O7 C34 C36 118.4(5) . . ?
O6 C34 C36 118.5(5) . . ?
O9 C35 O8 120.6(5) . . ?
O9 C35 C39 119.8(5) . . ?
O8 C35 C39 119.5(5) . . ?
C37 C36 C41 118.0(5) . . ?
C37 C36 C34 120.9(5) . . ?
C41 C36 C34 121.1(5) . . ?
C36 C37 C38 121.8(5) . . ?
C37 C38 C39 120.2(5) . . ?
C38 C39 C40 118.4(5) . . ?
C38 C39 C35 120.8(5) . . ?
C40 C39 C35 120.6(5) . . ?
C41 C40 C39 120.6(6) . . ?
C36 C41 C40 120.9(5) . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.110



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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 2181291'
loop_
_audit_author_name
_audit_author_address
'Hong-Jian Cheng'
;Changshu Insititute of Technology
China
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H84 Cd4 N17 O23'
_chemical_formula_sum            'C108 H84 Cd4 N17 O23'
_chemical_formula_weight         2437.52

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.257(2)
_cell_length_b                   13.927(3)
_cell_length_c                   15.530(3)
_cell_angle_alpha                63.623(3)
_cell_angle_beta                 83.819(3)
_cell_angle_gamma                81.009(3)
_cell_volume                     2534.8(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      32.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1227
_exptl_transmission_factor_min   0.833
_exptl_transmission_factor_max   0.833
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.911
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker ApexII'
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_reflns_number            14289
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8867
_reflns_number_gt                7883
_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 APEXII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1501P)²+6.7503P] 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         8867
_refine_ls_number_parameters     698
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.2027
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.021
_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 0.26356(3) 0.30811(3) 0.36688(3) 0.02315(16) Uani 1 1 d . . . . .
Cd2 Cd 0.75491(3) 0.47252(3) 1.00497(3) 0.02614(17) Uani 1 1 d . . . . .
O2 O 0.0839(3) 0.4009(3) 0.4043(3) 0.0386(9) Uani 1 1 d . . . . .
O3 O 0.1834(3) 0.4656(3) 0.2723(3) 0.0365(9) Uani 1 1 d . . . . .
O4 O -0.2641(4) 1.2914(3) 0.1365(3) 0.0408(10) Uani 1 1 d . . . . .
O5 O -0.1421(4) 1.3192(3) 0.0224(3) 0.0420(10) Uani 1 1 d . . . . .
O6 O 0.4482(3) 0.1880(3) 0.3796(3) 0.0363(9) Uani 1 1 d . . . . .
O7 O 0.3346(3) 0.2378(3) 0.2686(3) 0.0322(8) Uani 1 1 d . . . . .
O8 O 0.7516(3) -0.4651(3) 0.1236(3) 0.0368(9) Uani 1 1 d . . . . .
O9 O 0.6519(3) -0.3711(3) 0.0025(3) 0.0365(9) Uani 1 1 d . . . . .
O10 O 0.8960(5) 0.3156(6) 0.4401(6) 0.040(2) Uani 0.5 1 d . U P . .
H10B H 0.879693 0.361599 0.462722 0.048 Uiso 1 1 d R U . . .
H10C H 0.937143 0.323659 0.392092 0.048 Uiso 1 1 d R U . . .
O11 O 0.7238(4) 0.4169(4) 0.3219(3) 0.0475(11) Uani 1 1 d . . . . .
H11B H 0.744653 0.447731 0.263415 0.057 Uiso 1 1 d R U . . .
H11C H 0.784553 0.426371 0.325955 0.057 Uiso 1 1 d R U . . .
O12 O -0.3459(4) 1.2406(4) 0.3212(3) 0.0465(11) Uiso 1 1 d . . . . .
H12C H -0.357312 1.295896 0.332309 0.056 Uiso 1 1 d R U . . .
H12D H -0.401282 1.216726 0.350049 0.056 Uiso 1 1 d R U . . .
O13 O 0.7634(5) 0.1813(7) 0.6728(7) 0.111(3) Uani 1 1 d . . . . .
N1 N 0.3312(3) 0.3695(4) 0.4566(3) 0.0266(9) Uani 1 1 d . . . . .
N2 N 0.4307(3) 0.3800(3) 0.5551(3) 0.0232(9) Uani 1 1 d . . . . .
N3 N 0.6411(4) 0.4639(4) 0.9112(3) 0.0322(10) Uani 1 1 d . . . . .
N4 N 0.5970(3) 0.4333(3) 0.7933(3) 0.0249(9) Uani 1 1 d . . . . .
N5 N 0.8745(4) -0.4215(4) 0.9053(3) 0.0314(10) Uani 1 1 d . . . . .
N6 N 0.9287(3) -0.2708(3) 0.7943(3) 0.0269(9) Uani 1 1 d . . . . .
N7 N 1.1036(3) 0.0306(3) 0.5630(3) 0.0255(9) Uani 1 1 d . . . . .
N8 N 1.2070(4) 0.1498(4) 0.4675(3) 0.0300(10) Uani 1 1 d . . . . .
N9 N 0.7326(11) 0.1285(10) 0.9558(9) 0.058(3) Uani 0.5 1 d . . P . .
C1 C 0.2809(4) 0.4391(5) 0.4931(4) 0.0319(12) Uani 1 1 d . . . . .
H1A H 0.215589 0.475666 0.477828 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3412(4) 0.4458(4) 0.5544(4) 0.0286(11) Uani 1 1 d . . . . .
H2A H 0.325603 0.486574 0.589005 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5159(4) 0.3564(4) 0.6145(3) 0.0208(9) Uani 1 1 d . . . . .
C4 C 0.5973(4) 0.2811(5) 0.6125(4) 0.0319(12) Uani 1 1 d . . . . .
H4A H 0.596830 0.246166 0.573593 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6795(4) 0.2592(5) 0.6700(5) 0.0371(13) Uani 1 1 d . . . . .
C6 C 0.6800(4) 0.3102(5) 0.7277(4) 0.0312(12) Uani 1 1 d . . . . .
H6A H 0.735818 0.295919 0.764989 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5968(4) 0.3833(4) 0.7304(4) 0.0240(10) Uani 1 1 d . . . . .
C8 C 0.5147(4) 0.4085(4) 0.6736(4) 0.0241(10) Uani 1 1 d . . . . .
H8B H 0.460035 0.458791 0.674495 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6579(4) 0.4001(4) 0.8684(4) 0.0317(12) Uani 1 1 d . . . . .
H9A H 0.706050 0.339037 0.887304 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5626(5) 0.5422(5) 0.8618(4) 0.0360(13) Uani 1 1 d . . . . .
H10A H 0.532888 0.598031 0.877106 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5360(5) 0.5259(4) 0.7893(4) 0.0357(13) Uani 1 1 d . . . . .
H11A H 0.486608 0.568002 0.745052 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7601(6) 0.0927(5) 0.6801(8) 0.080(3) Uani 1 1 d . U . . .
H12A H 0.711607 0.101496 0.633818 0.096 Uiso 1 1 calc R U . . .
H12B H 0.728526 0.053465 0.743134 0.096 Uiso 1 1 calc R U . . .
C13 C 0.8436(5) 0.0218(5) 0.6703(6) 0.0525(19) Uani 1 1 d . . . . .
C14 C 0.8412(4) -0.0868(5) 0.7291(5) 0.0397(14) Uani 1 1 d . . . . .
H14A H 0.782782 -0.112079 0.766240 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9284(4) -0.1572(4) 0.7313(4) 0.0257(10) Uani 1 1 d . . . . .
C16 C 1.0150(4) -0.1208(4) 0.6771(4) 0.0261(11) Uani 1 1 d . . . . .
H16A H 1.072686 -0.168953 0.678736 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0152(4) -0.0106(4) 0.6197(4) 0.0239(10) Uani 1 1 d . . . . .
C18 C 0.9303(4) 0.0621(4) 0.6170(5) 0.0375(13) Uani 1 1 d . . . . .
H18A H 0.931590 0.135902 0.580433 0.045 Uiso 1 1 calc R U . . .
C19 C 1.1140(4) 0.1371(4) 0.5056(4) 0.0284(11) Uani 1 1 d . . . . .
H19A H 1.061518 0.193375 0.494933 0.034 Uiso 1 1 calc R U . . .
C20 C 1.2606(4) 0.0476(5) 0.5020(4) 0.0351(12) Uani 1 1 d . . . . .
H20A H 1.329035 0.031533 0.486949 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1992(4) -0.0246(4) 0.5601(4) 0.0371(13) Uani 1 1 d . . . . .
H21A H 1.217434 -0.098786 0.592871 0.045 Uiso 1 1 calc R U . . .
C22 C 1.0069(5) -0.3523(5) 0.8059(5) 0.0371(13) Uani 1 1 d . . . . .
H22A H 1.070190 -0.345866 0.772825 0.045 Uiso 1 1 calc R U . . .
C23 C 0.9734(5) -0.4439(4) 0.8750(4) 0.0365(13) Uani 1 1 d . . . . .
H23A H 1.011415 -0.511749 0.898624 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8511(4) -0.3172(5) 0.8558(4) 0.0333(12) Uani 1 1 d . . . . .
H24A H 0.788637 -0.279396 0.862190 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1067(4) 0.4767(4) 0.3253(4) 0.0304(12) Uani 1 1 d . . . . .
C26 C 0.0475(4) 0.5862(4) 0.2929(4) 0.0288(11) Uani 1 1 d . . . . .
C27 C 0.0616(4) 0.6640(4) 0.1982(4) 0.0319(12) Uani 1 1 d . . . . .
H27A H 0.100766 0.644629 0.153674 0.038 Uiso 1 1 calc R U . . .
C28 C 0.0175(4) 0.7692(4) 0.1707(4) 0.0322(12) Uani 1 1 d . . . . .
H28A H 0.026482 0.819448 0.107186 0.039 Uiso 1 1 calc R U . . .
C29 C -0.0407(4) 0.8026(4) 0.2361(4) 0.0285(11) Uani 1 1 d . . . . .
C30 C -0.0584(4) 0.7233(4) 0.3289(4) 0.0321(12) Uani 1 1 d . . . . .
H30A H -0.100922 0.741540 0.372418 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0133(5) 0.6176(5) 0.3570(4) 0.0341(12) Uani 1 1 d . . . . .
H31A H -0.024008 0.566657 0.419988 0.041 Uiso 1 1 calc R U . . .
C32 C -0.0793(4) 0.9175(4) 0.2045(4) 0.0266(10) Uani 1 1 d . . . . .
C33 C -0.0216(5) 0.9978(5) 0.1363(4) 0.0357(12) Uani 1 1 d . . . . .
H33A H 0.041639 0.976954 0.113314 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0565(5) 1.1056(5) 0.1031(4) 0.0360(13) Uani 1 1 d . . . . .
H34A H -0.017085 1.156643 0.057847 0.043 Uiso 1 1 calc R U . . .
C35 C -0.1512(4) 1.1392(4) 0.1370(4) 0.0297(11) Uani 1 1 d . . . . .
C36 C -0.2068(4) 1.0617(4) 0.2080(4) 0.0282(11) Uani 1 1 d . . . . .
H36A H -0.268357 1.083047 0.233076 0.034 Uiso 1 1 calc R U . . .
C37 C -0.1708(4) 0.9523(4) 0.2417(4) 0.0270(10) Uani 1 1 d . . . . .
H37A H -0.208316 0.901536 0.289696 0.032 Uiso 1 1 calc R U . . .
C38 C -0.1893(5) 1.2568(4) 0.0977(4) 0.0328(12) Uani 1 1 d . . . . .
C39 C 0.4148(4) 0.1812(4) 0.3104(4) 0.0291(11) Uani 1 1 d . . . . .
C40 C 0.4664(4) 0.1007(4) 0.2755(4) 0.0273(11) Uani 1 1 d . . . . .
C41 C 0.5241(4) 0.0064(4) 0.3375(4) 0.0283(11) Uani 1 1 d . . . . .
H41A H 0.536750 -0.002658 0.398510 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5622(4) -0.0732(4) 0.3088(4) 0.0276(11) Uani 1 1 d . . . . .
H42A H 0.599549 -0.135865 0.351266 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5456(4) -0.0613(4) 0.2163(4) 0.0256(10) Uani 1 1 d . . . . .
C44 C 0.4941(5) 0.0356(5) 0.1542(4) 0.0369(13) Uani 1 1 d . . . . .
H44A H 0.486613 0.047809 0.091177 0.044 Uiso 1 1 calc R U . . .
C45 C 0.4538(5) 0.1144(4) 0.1829(4) 0.0326(12) Uani 1 1 d . . . . .
H45A H 0.417589 0.177542 0.139902 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5824(4) -0.1478(4) 0.1859(4) 0.0256(10) Uani 1 1 d . . . . .
C47 C 0.6713(4) -0.2196(4) 0.2183(4) 0.0294(11) Uani 1 1 d . . . . .
H47A H 0.709064 -0.214580 0.262928 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7048(4) -0.2972(4) 0.1867(4) 0.0314(11) Uani 1 1 d . . . . .
H48A H 0.763946 -0.343993 0.210445 0.038 Uiso 1 1 calc R U . . .
C49 C 0.6511(4) -0.3064(4) 0.1197(4) 0.0260(10) Uani 1 1 d . . . . .
C50 C 0.5596(4) -0.2376(4) 0.0873(4) 0.0286(11) Uani 1 1 d . . . . .
H50A H 0.521457 -0.244359 0.043867 0.034 Uiso 1 1 calc R U . . .
C51 C 0.5262(4) -0.1593(4) 0.1204(4) 0.0269(11) Uani 1 1 d . . . . .
H51A H 0.465643 -0.114107 0.098735 0.032 Uiso 1 1 calc R U . . .
C52 C 0.6863(4) -0.3853(4) 0.0786(4) 0.0292(11) Uani 1 1 d . . . . .
C53 C 0.4211(4) 0.3361(4) 0.4950(4) 0.0260(10) Uani 1 1 d . . . . .
H53A H 0.471232 0.288664 0.482426 0.031 Uiso 1 1 calc R U . . .
C54 C 0.7709(12) -0.0662(12) 0.9768(13) 0.060(4) Uani 0.5 1 d . . P . .
C55 C 0.7497(9) 0.0431(11) 0.9657(8) 0.037(3) Uani 0.5 1 d . . P . .


_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 2.201(4) . ?
Cd1 O7 2.215(4) . ?
Cd1 N1 2.247(4) . ?
Cd1 N8 2.251(5) 1_455 ?
Cd2 N3 2.258(4) . ?
Cd2 O5 2.270(4) 1_646 ?
Cd2 N5 2.293(5) 1_565 ?
Cd2 O8 2.354(4) 1_566 ?
Cd2 O9 2.370(4) 1_566 ?
Cd2 O4 2.471(4) 1_646 ?
Cd2 C52 2.698(5) 1_566 ?
Cd2 C38 2.708(6) 1_646 ?
O2 C25 1.257(7) . ?
O3 C25 1.272(7) . ?
O4 C38 1.247(7) . ?
O5 C38 1.274(7) . ?
O6 C39 1.252(7) . ?
O7 C39 1.266(7) . ?
O8 C52 1.269(7) . ?
O9 C52 1.234(7) . ?
O13 C12 1.195(10) . ?
O13 C5 1.417(8) . ?
N1 C53 1.313(7) . ?
N1 C1 1.382(7) . ?
N2 C53 1.349(7) . ?
N2 C2 1.379(6) . ?
N2 C3 1.441(6) . ?
N3 C9 1.309(7) . ?
N3 C10 1.391(7) . ?
N4 C9 1.353(7) . ?
N4 C11 1.391(7) . ?
N4 C7 1.430(6) . ?
N5 C24 1.310(7) . ?
N5 C23 1.381(8) . ?
N6 C24 1.355(7) . ?
N6 C22 1.374(7) . ?
N6 C15 1.444(6) . ?
N7 C19 1.370(7) . ?
N7 C21 1.383(7) . ?
N7 C17 1.420(7) . ?
N8 C19 1.312(7) . ?
N8 C20 1.381(7) . ?
N9 C55 1.119(18) . ?
C1 C2 1.348(7) . ?
C3 C4 1.390(7) . ?
C3 C8 1.397(7) . ?
C4 C5 1.394(8) . ?
C5 C6 1.370(8) . ?
C6 C7 1.390(7) . ?
C7 C8 1.378(7) . ?
C10 C11 1.334(8) . ?
C12 C13 1.407(9) . ?
C13 C14 1.380(9) . ?
C13 C18 1.381(9) . ?
C14 C15 1.387(8) . ?
C15 C16 1.370(8) . ?
C16 C17 1.391(7) . ?
C17 C18 1.381(8) . ?
C20 C21 1.334(8) . ?
C22 C23 1.354(9) . ?
C25 C26 1.492(7) . ?
C26 C31 1.391(8) . ?
C26 C27 1.400(8) . ?
C27 C28 1.378(8) . ?
C28 C29 1.408(8) . ?
C29 C30 1.395(8) . ?
C29 C32 1.470(7) . ?
C30 C31 1.388(8) . ?
C32 C37 1.398(7) . ?
C32 C33 1.414(8) . ?
C33 C34 1.371(8) . ?
C34 C35 1.403(8) . ?
C35 C36 1.394(8) . ?
C35 C38 1.493(7) . ?
C36 C37 1.393(7) . ?
C39 C40 1.497(7) . ?
C40 C45 1.389(8) . ?
C40 C41 1.399(8) . ?
C41 C42 1.377(7) . ?
C42 C43 1.409(7) . ?
C43 C44 1.383(8) . ?
C43 C46 1.479(7) . ?
C44 C45 1.374(8) . ?
C46 C47 1.397(7) . ?
C46 C51 1.400(8) . ?
C47 C48 1.372(7) . ?
C48 C49 1.382(8) . ?
C49 C50 1.407(7) . ?
C49 C52 1.494(7) . ?
C50 C51 1.397(7) . ?
C54 C55 1.44(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O7 104.78(15) . . ?
O3 Cd1 N1 95.35(16) . . ?
O7 Cd1 N1 131.90(15) . . ?
O3 Cd1 N8 132.16(17) . 1_455 ?
O7 Cd1 N8 90.54(16) . 1_455 ?
N1 Cd1 N8 107.49(17) . 1_455 ?
N3 Cd2 O5 96.83(17) . 1_646 ?
N3 Cd2 N5 107.57(18) . 1_565 ?
O5 Cd2 N5 91.73(16) 1_646 1_565 ?
N3 Cd2 O8 136.84(16) . 1_566 ?
O5 Cd2 O8 119.01(15) 1_646 1_566 ?
N5 Cd2 O8 95.32(16) 1_565 1_566 ?
N3 Cd2 O9 88.09(15) . 1_566 ?
O5 Cd2 O9 174.23(15) 1_646 1_566 ?
N5 Cd2 O9 89.65(16) 1_565 1_566 ?
O8 Cd2 O9 55.26(13) 1_566 1_566 ?
N3 Cd2 O4 94.74(17) . 1_646 ?
O5 Cd2 O4 55.28(15) 1_646 1_646 ?
N5 Cd2 O4 142.58(15) 1_565 1_646 ?
O8 Cd2 O4 87.76(14) 1_566 1_646 ?
O9 Cd2 O4 121.46(15) 1_566 1_646 ?
N3 Cd2 C52 112.87(17) . 1_566 ?
O5 Cd2 C52 147.06(17) 1_646 1_566 ?
N5 Cd2 C52 92.51(16) 1_565 1_566 ?
O8 Cd2 C52 28.05(15) 1_566 1_566 ?
O9 Cd2 C52 27.22(16) 1_566 1_566 ?
O4 Cd2 C52 106.26(15) 1_646 1_566 ?
N3 Cd2 C38 95.99(17) . 1_646 ?
O5 Cd2 C38 27.91(17) 1_646 1_646 ?
N5 Cd2 C38 118.17(17) 1_565 1_646 ?
O8 Cd2 C38 104.84(15) 1_566 1_646 ?
O9 Cd2 C38 148.71(17) 1_566 1_646 ?
O4 Cd2 C38 27.38(16) 1_646 1_646 ?
C52 Cd2 C38 129.30(17) 1_566 1_646 ?
C25 O3 Cd1 102.4(3) . . ?
C38 O4 Cd2 86.9(3) . 1_464 ?
C38 O5 Cd2 95.6(3) . 1_464 ?
C39 O7 Cd1 103.4(3) . . ?
C52 O8 Cd2 91.2(3) . 1_544 ?
C52 O9 Cd2 91.4(3) . 1_544 ?
C12 O13 C5 127.1(8) . . ?
C53 N1 C1 106.3(4) . . ?
C53 N1 Cd1 126.8(3) . . ?
C1 N1 Cd1 126.3(3) . . ?
C53 N2 C2 107.6(4) . . ?
C53 N2 C3 126.1(4) . . ?
C2 N2 C3 126.1(4) . . ?
C9 N3 C10 105.1(5) . . ?
C9 N3 Cd2 123.4(4) . . ?
C10 N3 Cd2 128.2(4) . . ?
C9 N4 C11 106.2(4) . . ?
C9 N4 C7 126.5(4) . . ?
C11 N4 C7 127.3(4) . . ?
C24 N5 C23 105.2(5) . . ?
C24 N5 Cd2 121.0(4) . 1_545 ?
C23 N5 Cd2 133.5(4) . 1_545 ?
C24 N6 C22 106.6(5) . . ?
C24 N6 C15 125.9(5) . . ?
C22 N6 C15 127.5(5) . . ?
C19 N7 C21 105.2(4) . . ?
C19 N7 C17 126.1(4) . . ?
C21 N7 C17 128.4(4) . . ?
C19 N8 C20 105.8(5) . . ?
C19 N8 Cd1 125.8(4) . 1_655 ?
C20 N8 Cd1 128.3(4) . 1_655 ?
C2 C1 N1 109.5(5) . . ?
C1 C2 N2 106.0(4) . . ?
C4 C3 C8 121.4(4) . . ?
C4 C3 N2 119.0(4) . . ?
C8 C3 N2 119.6(4) . . ?
C3 C4 C5 118.5(5) . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 O13 118.1(5) . . ?
C4 C5 O13 121.1(5) . . ?
C5 C6 C7 119.7(5) . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 N4 119.6(4) . . ?
C6 C7 N4 119.1(4) . . ?
C7 C8 C3 118.2(5) . . ?
N3 C9 N4 112.1(5) . . ?
C11 C10 N3 110.4(5) . . ?
C10 C11 N4 106.3(5) . . ?
O13 C12 C13 126.2(8) . . ?
C14 C13 C18 122.2(6) . . ?
C14 C13 C12 116.8(6) . . ?
C18 C13 C12 120.0(6) . . ?
C13 C14 C15 118.1(5) . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 N6 119.4(5) . . ?
C14 C15 N6 119.1(5) . . ?
C15 C16 C17 118.9(5) . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 N7 118.1(5) . . ?
C16 C17 N7 120.7(4) . . ?
C13 C18 C17 118.0(5) . . ?
N8 C19 N7 111.6(4) . . ?
C21 C20 N8 109.6(5) . . ?
C20 C21 N7 107.7(5) . . ?
C23 C22 N6 106.2(5) . . ?
C22 C23 N5 109.9(5) . . ?
N5 C24 N6 112.0(5) . . ?
O2 C25 O3 122.2(5) . . ?
O2 C25 C26 120.5(5) . . ?
O3 C25 C26 117.2(5) . . ?
C31 C26 C27 118.3(5) . . ?
C31 C26 C25 121.7(5) . . ?
C27 C26 C25 119.6(5) . . ?
C28 C27 C26 120.2(5) . . ?
C27 C28 C29 121.9(5) . . ?
C30 C29 C28 117.3(5) . . ?
C30 C29 C32 123.3(5) . . ?
C28 C29 C32 119.4(5) . . ?
C31 C30 C29 120.8(5) . . ?
C30 C31 C26 121.3(5) . . ?
C37 C32 C33 117.3(5) . . ?
C37 C32 C29 122.6(5) . . ?
C33 C32 C29 120.0(5) . . ?
C34 C33 C32 121.7(5) . . ?
C33 C34 C35 120.4(5) . . ?
C36 C35 C34 118.9(5) . . ?
C36 C35 C38 121.6(5) . . ?
C34 C35 C38 119.5(5) . . ?
C37 C36 C35 120.4(5) . . ?
C36 C37 C32 121.2(5) . . ?
O4 C38 O5 122.2(5) . . ?
O4 C38 C35 121.4(5) . . ?
O5 C38 C35 116.4(5) . . ?
O4 C38 Cd2 65.7(3) . 1_464 ?
O5 C38 Cd2 56.5(3) . 1_464 ?
C35 C38 Cd2 172.6(4) . 1_464 ?
O6 C39 O7 122.8(5) . . ?
O6 C39 C40 120.8(5) . . ?
O7 C39 C40 116.4(5) . . ?
C45 C40 C41 118.3(5) . . ?
C45 C40 C39 121.1(5) . . ?
C41 C40 C39 120.5(5) . . ?
C42 C41 C40 120.6(5) . . ?
C41 C42 C43 121.1(5) . . ?
C44 C43 C42 117.2(5) . . ?
C44 C43 C46 121.1(5) . . ?
C42 C43 C46 121.7(5) . . ?
C45 C44 C43 121.9(5) . . ?
C44 C45 C40 120.7(5) . . ?
C47 C46 C51 117.3(5) . . ?
C47 C46 C43 123.9(5) . . ?
C51 C46 C43 118.8(5) . . ?
C48 C47 C46 122.4(5) . . ?
C47 C48 C49 120.4(5) . . ?
C48 C49 C50 118.9(5) . . ?
C48 C49 C52 123.0(5) . . ?
C50 C49 C52 118.0(5) . . ?
C51 C50 C49 120.0(5) . . ?
C50 C51 C46 120.9(5) . . ?
O9 C52 O8 122.1(5) . . ?
O9 C52 C49 119.5(5) . . ?
O8 C52 C49 118.3(5) . . ?
O9 C52 Cd2 61.4(3) . 1_544 ?
O8 C52 Cd2 60.7(3) . 1_544 ?
C49 C52 Cd2 178.5(4) . 1_544 ?
N1 C53 N2 110.6(4) . . ?
N9 C55 C54 179.0(14) . . ?

_refine_diff_density_max         2.194
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.239





_exptl_crystal_preparation       Luminescent
