# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_CP-1
_database_code_depnum_ccdc_archive 'CCDC 2419314'
loop_
_audit_author_name
_audit_author_address
'Li Shaodong'
;shanxi university
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Cd2 N4 O10'
_chemical_formula_sum            'C36 H24 Cd2 N4 O10'
_chemical_formula_weight         897.39

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                   10.5962(12)
_cell_length_b                   12.4166(15)
_cell_length_c                   13.7105(15)
_cell_angle_alpha                91.120(3)
_cell_angle_beta                 93.412(3)
_cell_angle_gamma                113.928(3)
_cell_volume                     1644.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.362
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25340
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.388
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5814
_reflns_number_gt                4367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0800P)²+1.0924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5814
_refine_ls_number_parameters     471
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.038
_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
C15 C 0.1599(6) 0.3633(6) -0.1426(5) 0.0387(16) Uani 1 1 d . . . . .
O9 O 0.0821(5) 0.4124(4) -0.1661(3) 0.0485(11) Uani 1 1 d . U . . .
Cd1 Cd 1.09242(4) 0.90202(3) 0.45595(3) 0.02527(15) Uani 1 1 d . . . . .
Cd2 Cd -0.04983(4) 0.33581(3) -0.02436(3) 0.02973(15) Uani 1 1 d . U . . .
C1 C 0.1547(6) 0.5165(5) 0.1595(4) 0.0272(13) Uani 1 1 d . . . . .
C2 C 0.1350(6) 0.4055(5) 0.2117(4) 0.0255(12) Uani 1 1 d . . . . .
C3 C 0.0153(6) 0.3400(5) 0.2566(4) 0.0290(13) Uani 1 1 d . . . . .
H3 H -0.0591 0.3617 0.2523 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0065(6) 0.2435(5) 0.3072(4) 0.0276(13) Uani 1 1 d . . . . .
H4 H -0.0739 0.2003 0.3375 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1161(6) 0.2092(5) 0.3138(4) 0.0247(12) Uani 1 1 d . . . . .
C8 C 0.1035(6) 0.0994(5) 0.3647(4) 0.0298(14) Uani 1 1 d . . . . .
C6 C 0.2341(6) 0.2726(5) 0.2678(4) 0.0284(13) Uani 1 1 d . . . . .
H6 H 0.3076 0.2497 0.2701 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2417(5) 0.3700(5) 0.2184(4) 0.0243(12) Uani 1 1 d . . . . .
C10 C 0.4768(5) 0.5037(5) 0.2146(4) 0.0260(13) Uani 1 1 d . . . . .
C9 C 0.4862(6) 0.5409(5) 0.3109(4) 0.0310(14) Uani 1 1 d . . . . .
H9 H 0.4082 0.5160 0.3466 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5917(6) 0.5422(5) 0.1615(4) 0.0290(13) Uani 1 1 d . . . . .
H11 H 0.5829 0.5185 0.0957 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6143(6) 0.6164(5) 0.3535(4) 0.0317(14) Uani 1 1 d . . . . .
H13 H 0.6213 0.6424 0.4185 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7323(6) 0.6543(5) 0.3025(4) 0.0267(13) Uani 1 1 d . . . . .
C12 C 0.7205(6) 0.6156(5) 0.2046(4) 0.0282(13) Uani 1 1 d . . . . .
C16 C 0.8674(6) 0.7380(5) 0.3521(4) 0.0277(13) Uani 1 1 d . . . . .
C26 C -0.3697(8) 0.3094(7) 0.0118(6) 0.063(2) Uani 1 1 d . . . . .
H26 H -0.3387 0.3812 -0.0182 0.076 Uiso 1 1 calc R U . . .
C25 C -0.5074(9) 0.2576(8) 0.0322(7) 0.070(2) Uani 1 1 d . . . . .
H25 H -0.5678 0.2929 0.0158 0.084 Uiso 1 1 calc R U . . .
C24 C -0.5511(8) 0.1536(8) 0.0769(7) 0.074(3) Uani 1 1 d . . . . .
H24 H -0.6428 0.1165 0.0924 0.088 Uiso 1 1 calc R U . . .
C23 C -0.4604(8) 0.1032(7) 0.0992(6) 0.063(2) Uani 1 1 d . . . . .
H23 H -0.4901 0.0324 0.1306 0.075 Uiso 1 1 calc R U . . .
C22 C -0.3237(7) 0.1577(6) 0.0751(5) 0.0429(16) Uani 1 1 d . . . . .
C21 C -0.2204(7) 0.1069(5) 0.0948(4) 0.0438(17) Uani 1 1 d . . . . .
C20 C -0.2507(9) 0.0041(6) 0.1432(5) 0.062(2) Uani 1 1 d . . . . .
H20 H -0.3381 -0.0350 0.1659 0.074 Uiso 1 1 calc R U . . .
C19 C -0.1528(10) -0.0408(7) 0.1582(6) 0.069(3) Uani 1 1 d . . . . .
H19 H -0.1740 -0.1109 0.1900 0.082 Uiso 1 1 calc R U . . .
C18 C -0.0249(10) 0.0172(7) 0.1263(5) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.0434 -0.0112 0.1366 0.067 Uiso 1 1 calc R U . . .
C17 C 0.0009(8) 0.1206(6) 0.0779(4) 0.0441(17) Uani 1 1 d . . . . .
H17 H 0.0880 0.1608 0.0552 0.053 Uiso 1 1 calc R U . . .
C27 C 1.1315(7) 0.6517(6) 0.4261(5) 0.0465(17) Uani 1 1 d . . . . .
H27 H 1.0621 0.6366 0.3763 0.056 Uiso 1 1 calc R U . . .
C28 C 1.1677(9) 0.5619(7) 0.4536(6) 0.062(2) Uani 1 1 d . . . . .
H28 H 1.1231 0.4871 0.4232 0.075 Uiso 1 1 calc R U . . .
C29 C 1.2688(11) 0.5835(8) 0.5253(7) 0.077(3) Uani 1 1 d . . . . .
H29 H 1.2949 0.5239 0.5452 0.092 Uiso 1 1 calc R U . . .
C30 C 1.3330(9) 0.6956(7) 0.5687(6) 0.064(2) Uani 1 1 d . . . . .
H30 H 1.4022 0.7116 0.6188 0.077 Uiso 1 1 calc R U . . .
C31 C 1.2949(6) 0.7831(6) 0.5381(5) 0.0355(15) Uani 1 1 d . . . . .
C32 C 1.3634(6) 0.9061(5) 0.5795(4) 0.0314(14) Uani 1 1 d . . . . .
C36 C 1.4904(7) 0.9498(7) 0.6321(5) 0.0437(17) Uani 1 1 d . . . . .
H36 H 1.5376 0.9017 0.6428 0.052 Uiso 1 1 calc R U . . .
C35 C 1.5464(7) 1.0642(7) 0.6682(5) 0.0525(19) Uani 1 1 d . . . . .
H35 H 1.6317 1.0940 0.7042 0.063 Uiso 1 1 calc R U . . .
C34 C 1.4774(7) 1.1346(6) 0.6516(5) 0.0492(18) Uani 1 1 d . . . . .
H34 H 1.5140 1.2127 0.6754 0.059 Uiso 1 1 calc R U . . .
C33 C 1.3500(7) 1.0851(6) 0.5975(5) 0.0416(16) Uani 1 1 d . . . . .
H33 H 1.3014 1.1319 0.5860 0.050 Uiso 1 1 calc R U . . .
N1 N -0.2785(6) 0.2622(4) 0.0326(4) 0.0455(14) Uani 1 1 d . . . . .
N2 N -0.0941(6) 0.1646(4) 0.0626(3) 0.0375(13) Uani 1 1 d . . . . .
N3 N 1.1929(5) 0.7606(4) 0.4685(4) 0.0339(12) Uani 1 1 d . . . . .
N4 N 1.2948(5) 0.9748(4) 0.5620(3) 0.0306(11) Uani 1 1 d . . . . .
O1 O -0.1765(5) 0.1931(4) -0.1667(3) 0.0448(11) Uani 1 1 d . . . . .
H1A H -0.1076 0.1980 -0.1951 0.07(3) Uiso 1 1 d R . . . .
H1B H -0.2068 0.2379 -0.1929 0.11(4) Uiso 1 1 d R . . . .
O2 O 0.0933(4) 0.5014(3) 0.0741(3) 0.0320(10) Uani 1 1 d . . . . .
O3 O 0.2262(4) 0.6110(3) 0.2008(3) 0.0412(11) Uani 1 1 d . . . . .
O4 O -0.0061(4) 0.0418(3) 0.4043(3) 0.0315(9) Uani 1 1 d . . . . .
O5 O 0.2027(4) 0.0691(4) 0.3659(3) 0.0397(11) Uani 1 1 d . . . . .
O6 O 0.3552(4) 0.4288(3) 0.1640(3) 0.0312(9) Uani 1 1 d . . . . .
O7 O 0.8747(4) 0.7490(4) 0.4440(3) 0.0402(11) Uani 1 1 d . . . . .
O8 O 0.9676(4) 0.7941(3) 0.3038(3) 0.0333(10) Uani 1 1 d . . . . .
O10 O 0.1489(5) 0.3052(5) -0.0684(4) 0.0584(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C15 O9 1.240(8) . ?
C15 O10 1.242(8) . ?
C15 C12 1.505(8) 2_665 ?
C15 Cd2 2.743(6) . ?
O9 Cd2 2.440(4) . ?
Cd1 O7 2.312(4) . ?
Cd1 O5 2.345(4) 1_665 ?
Cd1 N4 2.353(5) . ?
Cd1 O4 2.380(4) 2_666 ?
Cd1 N3 2.398(5) . ?
Cd1 O8 2.453(4) . ?
Cd1 O4 2.457(4) 1_665 ?
Cd1 C16 2.721(6) . ?
Cd1 C8 2.736(6) 1_665 ?
Cd2 O2 2.338(4) . ?
Cd2 N2 2.348(5) . ?
Cd2 O2 2.352(4) 2_565 ?
Cd2 O10 2.395(5) . ?
Cd2 N1 2.403(5) . ?
Cd2 O1 2.525(4) . ?
C1 O3 1.213(7) . ?
C1 O2 1.277(7) . ?
C1 C2 1.510(7) . ?
C2 C7 1.369(7) . ?
C2 C3 1.388(8) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(8) . ?
C5 C8 1.505(8) . ?
C8 O5 1.251(7) . ?
C8 O4 1.254(7) . ?
C8 Cd1 2.736(6) 1_445 ?
C6 C7 1.373(7) . ?
C6 H6 0.9300 . ?
C7 O6 1.397(6) . ?
C10 C11 1.375(8) . ?
C10 C9 1.375(8) . ?
C10 O6 1.380(6) . ?
C9 C13 1.384(8) . ?
C9 H9 0.9300 . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C13 C14 1.383(8) . ?
C13 H13 0.9300 . ?
C14 C12 1.397(8) . ?
C14 C16 1.497(8) . ?
C12 C15 1.505(8) 2_665 ?
C16 O8 1.245(7) . ?
C16 O7 1.259(7) . ?
C26 N1 1.338(9) . ?
C26 C25 1.384(10) . ?
C26 H26 0.9300 . ?
C25 C24 1.357(11) . ?
C25 H25 0.9300 . ?
C24 C23 1.367(11) . ?
C24 H24 0.9300 . ?
C23 C22 1.391(10) . ?
C23 H23 0.9300 . ?
C22 N1 1.346(8) . ?
C22 C21 1.484(10) . ?
C21 N2 1.344(8) . ?
C21 C20 1.378(9) . ?
C20 C19 1.371(11) . ?
C20 H20 0.9300 . ?
C19 C18 1.355(11) . ?
C19 H19 0.9300 . ?
C18 C17 1.391(9) . ?
C18 H18 0.9300 . ?
C17 N2 1.335(8) . ?
C17 H17 0.9300 . ?
C27 N3 1.343(8) . ?
C27 C28 1.370(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.348(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(9) . ?
C30 H30 0.9300 . ?
C31 N3 1.333(7) . ?
C31 C32 1.483(8) . ?
C32 N4 1.343(7) . ?
C32 C36 1.379(8) . ?
C36 C35 1.368(10) . ?
C36 H36 0.9300 . ?
C35 C34 1.363(10) . ?
C35 H35 0.9300 . ?
C34 C33 1.392(9) . ?
C34 H34 0.9300 . ?
C33 N4 1.321(8) . ?
C33 H33 0.9300 . ?
O1 H1A 0.8289 . ?
O1 H1B 0.8251 . ?
O2 Cd2 2.352(4) 2_565 ?
O4 Cd1 2.380(4) 2_666 ?
O4 Cd1 2.456(4) 1_445 ?
O5 Cd1 2.345(4) 1_445 ?

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
O9 C15 O10 123.6(6) . . ?
O9 C15 C12 116.9(6) . 2_665 ?
O10 C15 C12 119.4(6) . 2_665 ?
O9 C15 Cd2 62.8(3) . . ?
O10 C15 Cd2 60.7(4) . . ?
C12 C15 Cd2 177.0(4) 2_665 . ?
C15 O9 Cd2 90.3(4) . . ?
O7 Cd1 O5 134.36(15) . 1_665 ?
O7 Cd1 N4 139.36(15) . . ?
O5 Cd1 N4 86.12(15) 1_665 . ?
O7 Cd1 O4 82.21(14) . 2_666 ?
O5 Cd1 O4 108.90(14) 1_665 2_666 ?
N4 Cd1 O4 80.09(15) . 2_666 ?
O7 Cd1 N3 89.35(17) . . ?
O5 Cd1 N3 118.21(16) 1_665 . ?
N4 Cd1 N3 69.05(16) . . ?
O4 Cd1 N3 120.16(15) 2_666 . ?
O7 Cd1 O8 54.61(14) . . ?
O5 Cd1 O8 89.04(14) 1_665 . ?
N4 Cd1 O8 149.52(15) . . ?
O4 Cd1 O8 129.65(14) 2_666 . ?
N3 Cd1 O8 87.09(15) . . ?
O7 Cd1 O4 90.81(14) . 1_665 ?
O5 Cd1 O4 54.40(13) 1_665 1_665 ?
N4 Cd1 O4 117.66(14) . 1_665 ?
O4 Cd1 O4 72.34(14) 2_666 1_665 ?
N3 Cd1 O4 167.38(15) . 1_665 ?
O8 Cd1 O4 82.72(13) . 1_665 ?
O7 Cd1 C16 27.48(16) . . ?
O5 Cd1 C16 111.60(16) 1_665 . ?
N4 Cd1 C16 157.36(16) . . ?
O4 Cd1 C16 105.76(16) 2_666 . ?
N3 Cd1 C16 89.61(17) . . ?
O8 Cd1 C16 27.22(15) . . ?
O4 Cd1 C16 84.75(14) 1_665 . ?
O7 Cd1 C8 113.73(17) . 1_665 ?
O5 Cd1 C8 27.13(16) 1_665 1_665 ?
N4 Cd1 C8 102.79(17) . 1_665 ?
O4 Cd1 C8 90.66(16) 2_666 1_665 ?
N3 Cd1 C8 144.48(18) . 1_665 ?
O8 Cd1 C8 85.45(15) . 1_665 ?
O4 Cd1 C8 27.26(15) 1_665 1_665 ?
C16 Cd1 C8 99.04(17) . 1_665 ?
O2 Cd2 N2 109.54(15) . . ?
O2 Cd2 O2 71.43(16) . 2_565 ?
N2 Cd2 O2 154.04(17) . 2_565 ?
O2 Cd2 O10 90.07(16) . . ?
N2 Cd2 O10 83.27(18) . . ?
O2 Cd2 O10 122.59(16) 2_565 . ?
O2 Cd2 N1 108.68(17) . . ?
N2 Cd2 N1 69.29(19) . . ?
O2 Cd2 N1 85.62(16) 2_565 . ?
O10 Cd2 N1 150.54(17) . . ?
O2 Cd2 O9 91.84(14) . . ?
N2 Cd2 O9 132.39(17) . . ?
O2 Cd2 O9 72.49(15) 2_565 . ?
O10 Cd2 O9 53.78(16) . . ?
N1 Cd2 O9 143.56(18) . . ?
O2 Cd2 O1 164.71(14) . . ?
N2 Cd2 O1 84.42(16) . . ?
O2 Cd2 O1 98.89(15) 2_565 . ?
O10 Cd2 O1 85.31(17) . . ?
N1 Cd2 O1 81.64(18) . . ?
O9 Cd2 O1 73.68(15) . . ?
O2 Cd2 C15 91.39(16) . . ?
N2 Cd2 C15 108.1(2) . . ?
O2 Cd2 C15 97.76(18) 2_565 . ?
O10 Cd2 C15 26.91(17) . . ?
N1 Cd2 C15 159.59(19) . . ?
O9 Cd2 C15 26.88(18) . . ?
O1 Cd2 C15 77.95(17) . . ?
O3 C1 O2 125.7(5) . . ?
O3 C1 C2 118.5(5) . . ?
O2 C1 C2 115.8(5) . . ?
C7 C2 C3 118.3(5) . . ?
C7 C2 C1 118.8(5) . . ?
C3 C2 C1 122.9(5) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 C8 119.8(5) . . ?
C4 C5 C8 120.7(5) . . ?
O5 C8 O4 122.6(5) . . ?
O5 C8 C5 118.8(5) . . ?
O4 C8 C5 118.7(5) . . ?
O5 C8 Cd1 58.7(3) . 1_445 ?
O4 C8 Cd1 63.8(3) . 1_445 ?
C5 C8 Cd1 177.5(4) . 1_445 ?
C7 C6 C5 119.1(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 122.4(5) . . ?
C2 C7 O6 117.5(5) . . ?
C6 C7 O6 119.7(5) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 O6 115.3(5) . . ?
C9 C10 O6 124.0(5) . . ?
C10 C9 C13 118.5(5) . . ?
C10 C9 H9 120.8 . . ?
C13 C9 H9 120.8 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C14 C13 C9 122.1(5) . . ?
C14 C13 H13 119.0 . . ?
C9 C13 H13 119.0 . . ?
C13 C14 C12 118.5(5) . . ?
C13 C14 C16 119.5(5) . . ?
C12 C14 C16 121.9(5) . . ?
C11 C12 C14 119.3(5) . . ?
C11 C12 C15 115.2(5) . 2_665 ?
C14 C12 C15 125.1(5) . 2_665 ?
O8 C16 O7 121.9(5) . . ?
O8 C16 C14 121.0(5) . . ?
O7 C16 C14 117.1(5) . . ?
O8 C16 Cd1 64.3(3) . . ?
O7 C16 Cd1 57.9(3) . . ?
C14 C16 Cd1 172.3(4) . . ?
N1 C26 C25 123.9(7) . . ?
N1 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C24 C25 C26 117.5(8) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C25 C24 C23 119.9(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N1 C22 C23 120.4(7) . . ?
N1 C22 C21 116.4(6) . . ?
C23 C22 C21 123.2(6) . . ?
N2 C21 C20 120.3(7) . . ?
N2 C21 C22 117.4(6) . . ?
C20 C21 C22 122.4(7) . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C18 C17 117.9(8) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
N2 C17 C18 122.8(7) . . ?
N2 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
N3 C27 C28 122.2(7) . . ?
N3 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 119.1(7) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N3 C31 C30 120.7(6) . . ?
N3 C31 C32 116.8(5) . . ?
C30 C31 C32 122.5(6) . . ?
N4 C32 C36 121.0(6) . . ?
N4 C32 C31 115.9(5) . . ?
C36 C32 C31 123.1(6) . . ?
C35 C36 C32 119.6(7) . . ?
C35 C36 H36 120.2 . . ?
C32 C36 H36 120.2 . . ?
C34 C35 C36 120.0(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C34 C33 117.5(7) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
N4 C33 C34 123.1(6) . . ?
N4 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C26 N1 C22 118.0(6) . . ?
C26 N1 Cd2 123.8(4) . . ?
C22 N1 Cd2 117.4(5) . . ?
C17 N2 C21 119.0(6) . . ?
C17 N2 Cd2 122.0(4) . . ?
C21 N2 Cd2 119.0(4) . . ?
C31 N3 C27 119.0(5) . . ?
C31 N3 Cd1 116.7(4) . . ?
C27 N3 Cd1 122.5(4) . . ?
C33 N4 C32 118.8(5) . . ?
C33 N4 Cd1 121.7(4) . . ?
C32 N4 Cd1 119.1(4) . . ?
Cd2 O1 H1A 97.5 . . ?
Cd2 O1 H1B 94.4 . . ?
H1A O1 H1B 107.5 . . ?
C1 O2 Cd2 134.3(4) . . ?
C1 O2 Cd2 113.6(3) . 2_565 ?
Cd2 O2 Cd2 108.56(16) . 2_565 ?
C8 O4 Cd1 128.3(4) . 2_666 ?
C8 O4 Cd1 88.9(3) . 1_445 ?
Cd1 O4 Cd1 107.66(14) 2_666 1_445 ?
C8 O5 Cd1 94.1(3) . 1_445 ?
C10 O6 C7 117.4(4) . . ?
C16 O7 Cd1 94.6(3) . . ?
C16 O8 Cd1 88.4(3) . . ?
C15 O10 Cd2 92.3(4) . . ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_CP-2
_database_code_depnum_ccdc_archive 'CCDC 2419315'
loop_
_audit_author_name
_audit_author_address
'Li Shaodong'
;shanxi university
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Cd2 N4 O10'
_chemical_formula_sum            'C36 H24 Cd2 N4 O10'
_chemical_formula_weight         897.39

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.155(2)
_cell_length_b                   17.698(5)
_cell_length_c                   26.296(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.130(11)
_cell_angle_gamma                90
_cell_volume                     3324.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.346
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23936
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5788
_reflns_number_gt                5573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²+12.2870P] 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         5788
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.28691(5) 0.44487(2) 0.04001(2) 0.02904(16) Uani 1 1 d . . . . .
Cd2 Cd 0.74480(9) 0.96926(3) 0.13481(2) 0.0604(2) Uani 1 1 d . . . . .
C1 C 0.4897(16) 0.5705(5) 0.3159(3) 0.071(2) Uani 1 1 d . . . . .
C2 C 0.5696(11) 0.6367(4) 0.2855(2) 0.0551(17) Uani 1 1 d . . . . .
C3 C 0.7478(12) 0.6646(5) 0.2955(3) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.8260 0.6421 0.3206 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4545(9) 0.6712(4) 0.2483(2) 0.0461(14) Uani 1 1 d . . . . .
H4 H 0.3345 0.6524 0.2411 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5156(9) 0.7331(3) 0.2218(2) 0.0410(13) Uani 1 1 d . . . . .
C6 C 0.8103(11) 0.7248(5) 0.2690(3) 0.0627(19) Uani 1 1 d . . . . .
H6 H 0.9323 0.7416 0.2758 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6970(9) 0.7625(4) 0.2318(2) 0.0467(14) Uani 1 1 d . . . . .
C8 C 0.7764(10) 0.8305(4) 0.2068(2) 0.0518(16) Uani 1 1 d . . . . .
C9 C 0.4313(8) 0.6829(3) 0.1180(2) 0.0350(11) Uani 1 1 d . . . . .
H9 H 0.5581 0.6779 0.1272 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3188(8) 0.7264(3) 0.1467(2) 0.0359(12) Uani 1 1 d . . . . .
C11 C 0.1289(9) 0.7332(3) 0.1347(2) 0.0401(13) Uani 1 1 d . . . . .
H11 H 0.0544 0.7626 0.1548 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3526(7) 0.6457(3) 0.07452(19) 0.0281(10) Uani 1 1 d . . . . .
C13 C 0.1632(7) 0.6513(3) 0.06191(19) 0.0289(10) Uani 1 1 d . . . . .
C14 C 0.0511(7) 0.6958(3) 0.0927(2) 0.0376(12) Uani 1 1 d . . . . .
H14 H -0.0766 0.7000 0.0845 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4813(7) 0.6025(3) 0.0410(2) 0.0357(13) Uani 1 1 d . . . . .
C16 C 0.0762(6) 0.6098(3) 0.01633(19) 0.0274(10) Uani 1 1 d . . . . .
C17 C -0.0487(9) 0.5030(3) 0.1114(2) 0.0426(13) Uani 1 1 d . . . . .
H17 H -0.1177 0.5043 0.0804 0.051 Uiso 1 1 calc R U . . .
C18 C -0.1246(11) 0.5339(4) 0.1538(3) 0.0537(17) Uani 1 1 d . . . . .
H18 H -0.2415 0.5570 0.1511 0.064 Uiso 1 1 calc R U . . .
C19 C -0.0276(13) 0.5303(5) 0.1992(3) 0.069(2) Uani 1 1 d . . . . .
H19 H -0.0767 0.5510 0.2281 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1448(12) 0.4957(5) 0.2022(2) 0.0596(19) Uani 1 1 d . . . . .
H20 H 0.2125 0.4924 0.2334 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2181(9) 0.4654(3) 0.1584(2) 0.0417(13) Uani 1 1 d . . . . .
C22 C 0.3989(9) 0.4228(4) 0.1589(2) 0.0423(14) Uani 1 1 d . . . . .
C23 C 0.6117(11) 0.3590(5) 0.1126(3) 0.067(2) Uani 1 1 d . . . . .
H23 H 0.6480 0.3423 0.0810 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7258(12) 0.3422(5) 0.1556(3) 0.071(2) Uani 1 1 d . . . . .
H24 H 0.8350 0.3141 0.1534 0.085 Uiso 1 1 calc R U . . .
C36 C 0.7039(13) 0.9299(6) -0.0340(3) 0.074(3) Uani 1 1 d . . . . .
H36 H 0.7156 0.9611 -0.0622 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6703(11) 0.3689(5) 0.2015(3) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.7425 0.3590 0.2312 0.081 Uiso 1 1 calc R U . . .
C26 C 0.5101(11) 0.4098(5) 0.2034(3) 0.0581(19) Uani 1 1 d . . . . .
H26 H 0.4745 0.4291 0.2343 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6630(13) 0.8428(4) 0.0483(4) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.6472 0.8128 0.0768 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6420(14) 0.8101(5) 0.0005(5) 0.088(3) Uani 1 1 d . . . . .
H28 H 0.6132 0.7590 -0.0031 0.105 Uiso 1 1 calc R U . . .
C29 C 0.6647(14) 0.8547(7) -0.0414(4) 0.087(3) Uani 1 1 d . . . . .
H29 H 0.6539 0.8343 -0.0740 0.105 Uiso 1 1 calc R U . . .
C30 C 0.7260(10) 0.9600(4) 0.0141(3) 0.0499(16) Uani 1 1 d . . . . .
C31 C 0.7737(10) 1.0396(4) 0.0236(3) 0.0505(16) Uani 1 1 d . . . . .
C32 C 0.8015(15) 1.0918(5) -0.0143(4) 0.082(3) Uani 1 1 d . . . . .
H32 H 0.7883 1.0773 -0.0483 0.099 Uiso 1 1 calc R U . . .
C33 C 0.8480(17) 1.1640(6) -0.0022(6) 0.108(5) Uani 1 1 d . . . . .
H33 H 0.8686 1.1986 -0.0279 0.129 Uiso 1 1 calc R U . . .
C34 C 0.8647(18) 1.1861(6) 0.0474(7) 0.112(5) Uani 1 1 d . . . . .
H34 H 0.8940 1.2359 0.0559 0.135 Uiso 1 1 calc R U . . .
C35 C 0.8374(15) 1.1337(5) 0.0844(5) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.8477 1.1483 0.1184 0.105 Uiso 1 1 calc R U . . .
N1 N 0.7959(10) 1.0615(3) 0.0726(3) 0.0608(16) Uani 1 1 d . . . . .
N2 N 0.7048(9) 0.9155(3) 0.0550(2) 0.0541(14) Uani 1 1 d . . . . .
N3 N 0.1216(7) 0.4713(3) 0.11360(17) 0.0367(10) Uani 1 1 d . . . . .
N4 N 0.4519(8) 0.3980(3) 0.1144(2) 0.0477(12) Uani 1 1 d . . . . .
O1 O 0.6805(10) 0.8614(5) 0.1727(3) 0.100(2) Uani 1 1 d . . . . .
O2 O 0.9350(8) 0.8516(4) 0.2207(2) 0.0765(16) Uani 1 1 d . . . . .
O3 O 0.5917(12) 0.5342(4) 0.3452(2) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.3106(12) 0.5619(4) 0.3101(2) 0.091(2) Uani 1 1 d . . . . .
O5 O 0.3901(7) 0.7682(2) 0.18798(17) 0.0528(12) Uani 1 1 d . . . . .
O6 O 0.5382(6) 0.5387(3) 0.0543(2) 0.0524(12) Uani 1 1 d . . . . .
O7 O 0.5248(6) 0.6357(3) 0.00136(17) 0.0486(11) Uani 1 1 d . . . . .
O8 O 0.1559(5) 0.5512(2) 0.00223(14) 0.0314(8) Uani 1 1 d . . . . .
O9 O -0.0725(5) 0.6363(2) -0.00347(17) 0.0451(10) Uani 1 1 d . . . . .
O11 O 1.0613(11) 0.9548(4) 0.1551(3) 0.108(3) Uani 1 1 d . . . . .
H11A H 1.1447 0.9872 0.1545 0.162 Uiso 1 1 d R U . . .
H11B H 1.1124 0.9187 0.1710 0.162 Uiso 1 1 d 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 O9 2.276(4) 3_565 ?
Cd1 O7 2.278(4) 3_665 ?
Cd1 O8 2.303(4) . ?
Cd1 N3 2.369(5) . ?
Cd1 N4 2.379(5) . ?
Cd1 O6 2.461(5) . ?
Cd2 O1 2.214(7) . ?
Cd2 O4 2.238(6) 2_655 ?
Cd2 N2 2.307(6) . ?
Cd2 O11 2.312(8) . ?
Cd2 N1 2.354(6) . ?
C1 O3 1.215(11) . ?
C1 O4 1.291(13) . ?
C1 C2 1.544(12) . ?
C2 C3 1.379(11) . ?
C2 C4 1.385(10) . ?
C3 C6 1.363(12) . ?
C4 C5 1.383(9) . ?
C5 O5 1.378(7) . ?
C5 C7 1.409(9) . ?
C6 C7 1.406(10) . ?
C7 C8 1.498(10) . ?
C8 O1 1.226(9) . ?
C8 O2 1.231(9) . ?
C9 C10 1.369(8) . ?
C9 C12 1.411(7) . ?
C10 C11 1.383(9) . ?
C10 O5 1.389(7) . ?
C11 C14 1.378(8) . ?
C12 C13 1.381(7) . ?
C12 C15 1.517(7) . ?
C13 C14 1.410(7) . ?
C13 C16 1.510(7) . ?
C15 O6 1.245(8) . ?
C15 O7 1.250(8) . ?
C16 O8 1.249(6) . ?
C16 O9 1.250(6) . ?
C17 N3 1.340(8) . ?
C17 C18 1.379(9) . ?
C18 C19 1.350(12) . ?
C19 C20 1.375(12) . ?
C20 C21 1.398(9) . ?
C21 N3 1.338(8) . ?
C21 C22 1.496(9) . ?
C22 N4 1.324(8) . ?
C22 C26 1.398(9) . ?
C23 N4 1.339(9) . ?
C23 C24 1.391(10) . ?
C24 C25 1.374(13) . ?
C36 C29 1.373(15) . ?
C36 C30 1.374(11) . ?
C25 C26 1.359(12) . ?
C27 N2 1.331(10) . ?
C27 C28 1.384(13) . ?
C28 C29 1.373(15) . ?
C30 N2 1.350(9) . ?
C30 C31 1.467(10) . ?
C31 N1 1.347(10) . ?
C31 C32 1.381(10) . ?
C32 C33 1.353(17) . ?
C33 C34 1.359(19) . ?
C34 C35 1.367(16) . ?
C35 N1 1.345(11) . ?
O4 Cd2 2.238(6) 2_645 ?
O7 Cd1 2.278(4) 3_665 ?
O9 Cd1 2.276(4) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Cd1 O7 78.81(15) 3_565 3_665 ?
O9 Cd1 O8 94.85(14) 3_565 . ?
O7 Cd1 O8 122.85(16) 3_665 . ?
O9 Cd1 N3 96.56(17) 3_565 . ?
O7 Cd1 N3 148.01(18) 3_665 . ?
O8 Cd1 N3 88.95(15) . . ?
O9 Cd1 N4 114.82(18) 3_565 . ?
O7 Cd1 N4 83.97(18) 3_665 . ?
O8 Cd1 N4 144.27(16) . . ?
N3 Cd1 N4 69.15(18) . . ?
O9 Cd1 O6 163.82(18) 3_565 . ?
O7 Cd1 O6 92.80(15) 3_665 . ?
O8 Cd1 O6 77.97(14) . . ?
N3 Cd1 O6 97.77(17) . . ?
N4 Cd1 O6 77.53(19) . . ?
O1 Cd2 O4 107.0(3) . 2_655 ?
O1 Cd2 N2 92.0(3) . . ?
O4 Cd2 N2 150.9(2) 2_655 . ?
O1 Cd2 O11 91.5(3) . . ?
O4 Cd2 O11 97.9(3) 2_655 . ?
N2 Cd2 O11 103.6(3) . . ?
O1 Cd2 N1 162.8(3) . . ?
O4 Cd2 N1 89.0(2) 2_655 . ?
N2 Cd2 N1 70.7(2) . . ?
O11 Cd2 N1 92.9(3) . . ?
O3 C1 O4 124.8(9) . . ?
O3 C1 C2 120.1(10) . . ?
O4 C1 C2 114.9(8) . . ?
C3 C2 C4 119.0(7) . . ?
C3 C2 C1 122.5(7) . . ?
C4 C2 C1 118.5(7) . . ?
C6 C3 C2 120.6(7) . . ?
C5 C4 C2 120.9(6) . . ?
O5 C5 C4 118.1(6) . . ?
O5 C5 C7 121.0(6) . . ?
C4 C5 C7 120.8(6) . . ?
C3 C6 C7 122.3(7) . . ?
C6 C7 C5 116.4(6) . . ?
C6 C7 C8 118.0(6) . . ?
C5 C7 C8 125.6(6) . . ?
O1 C8 O2 123.5(8) . . ?
O1 C8 C7 117.9(7) . . ?
O2 C8 C7 118.6(7) . . ?
C10 C9 C12 119.2(5) . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 O5 121.9(5) . . ?
C11 C10 O5 116.5(5) . . ?
C14 C11 C10 119.3(5) . . ?
C13 C12 C9 120.3(5) . . ?
C13 C12 C15 121.0(4) . . ?
C9 C12 C15 118.6(4) . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 C16 120.8(4) . . ?
C14 C13 C16 120.3(5) . . ?
C11 C14 C13 120.7(5) . . ?
O6 C15 O7 124.7(5) . . ?
O6 C15 C12 119.6(6) . . ?
O7 C15 C12 115.7(5) . . ?
O8 C16 O9 125.4(5) . . ?
O8 C16 C13 117.7(4) . . ?
O9 C16 C13 116.9(5) . . ?
N3 C17 C18 122.0(6) . . ?
C19 C18 C17 119.3(7) . . ?
C18 C19 C20 119.2(7) . . ?
C19 C20 C21 119.9(7) . . ?
N3 C21 C20 119.8(6) . . ?
N3 C21 C22 116.8(5) . . ?
C20 C21 C22 123.3(6) . . ?
N4 C22 C26 120.5(6) . . ?
N4 C22 C21 116.7(5) . . ?
C26 C22 C21 122.8(6) . . ?
N4 C23 C24 123.0(8) . . ?
C25 C24 C23 117.1(8) . . ?
C29 C36 C30 121.2(9) . . ?
C26 C25 C24 120.1(6) . . ?
C25 C26 C22 119.9(7) . . ?
N2 C27 C28 122.5(9) . . ?
C29 C28 C27 118.5(9) . . ?
C36 C29 C28 118.5(9) . . ?
N2 C30 C36 119.7(7) . . ?
N2 C30 C31 117.4(6) . . ?
C36 C30 C31 122.9(7) . . ?
N1 C31 C32 118.9(8) . . ?
N1 C31 C30 116.9(6) . . ?
C32 C31 C30 124.1(8) . . ?
C33 C32 C31 120.3(10) . . ?
C32 C33 C34 120.4(9) . . ?
C33 C34 C35 118.6(11) . . ?
N1 C35 C34 121.3(11) . . ?
C35 N1 C31 120.5(8) . . ?
C35 N1 Cd2 122.7(7) . . ?
C31 N1 Cd2 116.8(5) . . ?
C27 N2 C30 119.6(7) . . ?
C27 N2 Cd2 122.4(5) . . ?
C30 N2 Cd2 118.1(5) . . ?
C21 N3 C17 119.6(5) . . ?
C21 N3 Cd1 116.6(4) . . ?
C17 N3 Cd1 122.8(4) . . ?
C22 N4 C23 119.3(6) . . ?
C22 N4 Cd1 117.2(4) . . ?
C23 N4 Cd1 122.4(5) . . ?
C8 O1 Cd2 126.3(6) . . ?
C1 O4 Cd2 102.7(6) . 2_645 ?
C5 O5 C10 117.6(4) . . ?
C15 O6 Cd1 110.1(3) . . ?
C15 O7 Cd1 106.5(4) . 3_665 ?
C16 O8 Cd1 137.0(3) . . ?
C16 O9 Cd1 118.6(3) . 3_565 ?

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
O3 C1 C2 C3 -10.1(12) . . . . ?
O4 C1 C2 C3 165.3(7) . . . . ?
O3 C1 C2 C4 172.7(7) . . . . ?
O4 C1 C2 C4 -11.9(10) . . . . ?
C4 C2 C3 C6 -0.4(11) . . . . ?
C1 C2 C3 C6 -177.6(7) . . . . ?
C3 C2 C4 C5 -0.6(10) . . . . ?
C1 C2 C4 C5 176.7(6) . . . . ?
C2 C4 C5 O5 -175.3(6) . . . . ?
C2 C4 C5 C7 0.3(9) . . . . ?
C2 C3 C6 C7 1.8(12) . . . . ?
C3 C6 C7 C5 -2.1(11) . . . . ?
C3 C6 C7 C8 176.9(7) . . . . ?
O5 C5 C7 C6 176.5(6) . . . . ?
C4 C5 C7 C6 1.0(9) . . . . ?
O5 C5 C7 C8 -2.5(9) . . . . ?
C4 C5 C7 C8 -177.9(6) . . . . ?
C6 C7 C8 O1 176.9(7) . . . . ?
C5 C7 C8 O1 -4.2(10) . . . . ?
C6 C7 C8 O2 -1.7(9) . . . . ?
C5 C7 C8 O2 177.2(6) . . . . ?
C12 C9 C10 C11 1.7(9) . . . . ?
C12 C9 C10 O5 -175.8(5) . . . . ?
C9 C10 C11 C14 -0.6(9) . . . . ?
O5 C10 C11 C14 177.0(5) . . . . ?
C10 C9 C12 C13 -2.0(8) . . . . ?
C10 C9 C12 C15 175.5(5) . . . . ?
C9 C12 C13 C14 1.2(8) . . . . ?
C15 C12 C13 C14 -176.3(5) . . . . ?
C9 C12 C13 C16 -178.1(5) . . . . ?
C15 C12 C13 C16 4.4(8) . . . . ?
C10 C11 C14 C13 -0.2(9) . . . . ?
C12 C13 C14 C11 -0.1(8) . . . . ?
C16 C13 C14 C11 179.2(5) . . . . ?
C13 C12 C15 O6 -104.0(6) . . . . ?
C9 C12 C15 O6 78.5(6) . . . . ?
C13 C12 C15 O7 77.2(6) . . . . ?
C9 C12 C15 O7 -100.3(6) . . . . ?
C12 C13 C16 O8 26.1(7) . . . . ?
C14 C13 C16 O8 -153.2(5) . . . . ?
C12 C13 C16 O9 -155.5(5) . . . . ?
C14 C13 C16 O9 25.2(7) . . . . ?
N3 C17 C18 C19 -1.9(11) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
C18 C19 C20 C21 0.6(13) . . . . ?
C19 C20 C21 N3 1.1(11) . . . . ?
C19 C20 C21 C22 -176.2(7) . . . . ?
N3 C21 C22 N4 3.3(8) . . . . ?
C20 C21 C22 N4 -179.4(6) . . . . ?
N3 C21 C22 C26 -177.4(6) . . . . ?
C20 C21 C22 C26 -0.1(10) . . . . ?
N4 C23 C24 C25 -1.3(14) . . . . ?
C23 C24 C25 C26 0.0(13) . . . . ?
C24 C25 C26 C22 1.9(12) . . . . ?
N4 C22 C26 C25 -2.5(10) . . . . ?
C21 C22 C26 C25 178.2(6) . . . . ?
N2 C27 C28 C29 -0.2(15) . . . . ?
C30 C36 C29 C28 2.1(15) . . . . ?
C27 C28 C29 C36 -1.2(15) . . . . ?
C29 C36 C30 N2 -1.6(13) . . . . ?
C29 C36 C30 C31 178.0(8) . . . . ?
N2 C30 C31 N1 1.2(10) . . . . ?
C36 C30 C31 N1 -178.4(7) . . . . ?
N2 C30 C31 C32 179.4(8) . . . . ?
C36 C30 C31 C32 -0.2(12) . . . . ?
N1 C31 C32 C33 -0.9(13) . . . . ?
C30 C31 C32 C33 -179.0(9) . . . . ?
C31 C32 C33 C34 -1.1(17) . . . . ?
C32 C33 C34 C35 1.3(19) . . . . ?
C33 C34 C35 N1 0.4(18) . . . . ?
C34 C35 N1 C31 -2.4(15) . . . . ?
C34 C35 N1 Cd2 -179.4(8) . . . . ?
C32 C31 N1 C35 2.6(12) . . . . ?
C30 C31 N1 C35 -179.2(8) . . . . ?
C32 C31 N1 Cd2 179.8(6) . . . . ?
C30 C31 N1 Cd2 -2.0(9) . . . . ?
C28 C27 N2 C30 0.8(13) . . . . ?
C28 C27 N2 Cd2 -178.9(7) . . . . ?
C36 C30 N2 C27 0.1(11) . . . . ?
C31 C30 N2 C27 -179.5(7) . . . . ?
C36 C30 N2 Cd2 179.8(6) . . . . ?
C31 C30 N2 Cd2 0.2(8) . . . . ?
C20 C21 N3 C17 -3.1(9) . . . . ?
C22 C21 N3 C17 174.3(5) . . . . ?
C20 C21 N3 Cd1 165.9(5) . . . . ?
C22 C21 N3 Cd1 -16.7(7) . . . . ?
C18 C17 N3 C21 3.6(9) . . . . ?
C18 C17 N3 Cd1 -164.7(5) . . . . ?
C26 C22 N4 C23 1.2(10) . . . . ?
C21 C22 N4 C23 -179.5(7) . . . . ?
C26 C22 N4 Cd1 -167.5(5) . . . . ?
C21 C22 N4 Cd1 11.8(7) . . . . ?
C24 C23 N4 C22 0.7(13) . . . . ?
C24 C23 N4 Cd1 168.9(7) . . . . ?
O2 C8 O1 Cd2 -8.7(12) . . . . ?
C7 C8 O1 Cd2 172.7(5) . . . . ?
O3 C1 O4 Cd2 0.1(10) . . . 2_645 ?
C2 C1 O4 Cd2 -175.0(5) . . . 2_645 ?
C4 C5 O5 C10 -62.7(7) . . . . ?
C7 C5 O5 C10 121.7(6) . . . . ?
C9 C10 O5 C5 -45.7(8) . . . . ?
C11 C10 O5 C5 136.7(6) . . . . ?
O7 C15 O6 Cd1 -105.6(5) . . . . ?
C12 C15 O6 Cd1 75.7(5) . . . . ?
O6 C15 O7 Cd1 2.0(6) . . . 3_665 ?
C12 C15 O7 Cd1 -179.2(3) . . . 3_665 ?
O9 C16 O8 Cd1 -133.1(5) . . . . ?
C13 C16 O8 Cd1 45.3(7) . . . . ?
O8 C16 O9 Cd1 30.3(7) . . . 3_565 ?
C13 C16 O9 Cd1 -148.0(3) . . . 3_565 ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.091

