# Supplementary Information (SI) for Chemical Communications.
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 2054370'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;Shanxi Normal University
China
;
_audit_update_record             
;
2025-05-08 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_audit_creation_date             2025-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Cd N4 O8'
_chemical_formula_sum            'C30 H18 Cd N4 O8'
_chemical_formula_weight         674.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   20.341(10)
_cell_length_b                   13.506(6)
_cell_length_c                   21.538(8)
_cell_angle_alpha                90
_cell_angle_beta                 121.24(3)
_cell_angle_gamma                90
_cell_volume                     5059(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7945
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'almost colorless'
_exptl_crystal_density_diffrn    0.886
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35329
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5925
_reflns_number_total             9465
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9465
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0968
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.2939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C21-C20
 1.36 with sigma of 0.02
3. Rigid bond restraints
 C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cd1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cd1 \\sim O4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C15 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(Cd1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd -0.50203(3) -0.88684(3) -0.55746(2) 0.0452(2) Uani 1 1 d . U . . .
O1 O -0.5018(4) -0.8891(3) -0.6648(3) 0.0686(15) Uani 1 1 d . U . . .
O2 O -0.5061(4) -0.7365(4) -0.6311(3) 0.0717(14) Uani 1 1 d . U . . .
O3 O -0.5046(3) -0.5637(4) -0.9425(2) 0.0517(11) Uani 1 1 d . . . . .
O4 O -0.4927(17) -0.7151(13) -0.9667(12) 0.041(5) Uani 0.41(7) 1 d . U P A 1
O5 O -0.1162(5) -0.7771(6) -0.5060(6) 0.141(3) Uani 1 1 d . . . . .
O6 O -0.0349(7) -1.0303(9) -0.3445(6) 0.167(4) Uani 1 1 d . . . . .
O7 O -0.9310(5) -0.7740(7) -0.8805(5) 0.145(4) Uani 1 1 d . . . . .
O8 O -0.9204(5) -1.0938(7) -0.8065(5) 0.138(4) Uani 1 1 d . . . . .
N1 N -0.3668(4) -0.8816(4) -0.4905(4) 0.0605(15) Uani 1 1 d . . . . .
N2 N -0.6362(4) -0.8961(4) -0.6217(3) 0.0617(16) Uani 1 1 d . . . . .
N3 N -0.0848(4) -0.8908(7) -0.4193(6) 0.100(3) Uani 1 1 d . . . . .
N4 N -0.9168(4) -0.9266(8) -0.8252(4) 0.100(3) Uani 1 1 d . . . . .
C1 C -0.3291(5) -0.8210(10) -0.4353(6) 0.137(6) Uani 1 1 d . . . . .
H1 H -0.357174 -0.783895 -0.420628 0.164 Uiso 1 1 calc R U . . .
C2 C -0.2530(5) -0.8096(10) -0.3990(7) 0.126(5) Uani 1 1 d . . . . .
H2 H -0.229857 -0.767506 -0.359034 0.151 Uiso 1 1 calc R U . . .
C3 C -0.2070(5) -0.8598(8) -0.4198(5) 0.079(2) Uani 1 1 d . . . . .
C4 C -0.2461(5) -0.9284(10) -0.4715(7) 0.118(5) Uani 1 1 d . . . . .
H4 H -0.219967 -0.973634 -0.483522 0.142 Uiso 1 1 calc R U . . .
C5 C -0.3233(6) -0.9310(8) -0.5056(7) 0.097(3) Uani 1 1 d . . . . .
H5 H -0.347939 -0.974018 -0.544901 0.116 Uiso 1 1 calc R U . . .
C6 C -0.1210(6) -0.8408(10) -0.3821(7) 0.123(5) Uani 1 1 d . . . . .
H6A H -0.112130 -0.770066 -0.380710 0.147 Uiso 1 1 calc R U . . .
H6B H -0.096383 -0.864305 -0.332458 0.147 Uiso 1 1 calc R U . . .
C7 C -0.0447(7) -0.9835(10) -0.3975(7) 0.108(3) Uani 1 1 d . . . . .
C8 C -0.0173(5) -0.9998(8) -0.4458(5) 0.082(3) Uani 1 1 d . . . . .
C9 C -0.0411(4) -0.9234(7) -0.4956(6) 0.084(3) Uani 1 1 d . . . . .
C10 C -0.0842(5) -0.8522(8) -0.4767(7) 0.090(3) Uani 1 1 d . . . . .
C11 C -0.0218(6) -0.9208(9) -0.5535(6) 0.101(3) Uani 1 1 d . . . . .
H11 H -0.035564 -0.868697 -0.586212 0.121 Uiso 1 1 calc R U . . .
C12 C -0.6824(5) -0.8533(11) -0.6023(5) 0.116(4) Uani 1 1 d . . . . .
H12 H -0.659253 -0.822778 -0.557045 0.139 Uiso 1 1 calc R U . . .
C13 C -0.7571(6) -0.8511(11) -0.6418(6) 0.127(4) Uani 1 1 d . U . . .
H13 H -0.783485 -0.815540 -0.624498 0.152 Uiso 1 1 calc R U . . .
C14 C -0.7984(5) -0.8973(9) -0.7061(5) 0.098(3) Uani 1 1 d . U . . .
C15 C -0.7519(6) -0.9491(10) -0.7255(5) 0.119(4) Uani 1 1 d . U . . .
H15 H -0.774561 -0.987479 -0.767408 0.143 Uiso 1 1 calc R U . . .
C16 C -0.6745(5) -0.9439(10) -0.6837(5) 0.134(6) Uani 1 1 d . . . . .
H16 H -0.646034 -0.976478 -0.700164 0.160 Uiso 1 1 calc R U . . .
C17 C -0.8855(5) -0.8930(9) -0.7512(5) 0.114(5) Uani 1 1 d . . . . .
H17A H -0.906229 -0.933615 -0.728194 0.136 Uiso 1 1 calc R U . . .
H17B H -0.901888 -0.825330 -0.751959 0.136 Uiso 1 1 calc R U . . .
C18 C -0.9350(5) -1.0252(9) -0.8477(5) 0.093(3) Uani 1 1 d . . . . .
C19 C -0.9714(5) -1.0220(7) -0.9290(5) 0.083(3) Uani 1 1 d . . . . .
C20 C -0.9746(4) -0.9280(8) -0.9503(5) 0.083(3) Uani 1 1 d D . . . .
C21 C -0.9419(5) -0.8646(9) -0.8844(5) 0.095(3) Uani 1 1 d D . . . .
C22 C -1.0039(6) -0.9002(8) -1.0222(6) 0.098(3) Uani 1 1 d . . . . .
H22 H -1.006740 -0.834471 -1.036325 0.118 Uiso 1 1 calc R U . . .
C23 C -0.5049(4) -0.7969(5) -0.6741(3) 0.0532(16) Uani 1 1 d . U . . .
C24 C -0.5054(4) -0.7606(5) -0.7413(3) 0.0484(14) Uani 1 1 d . . . . .
C25 C -0.5067(5) -0.6575(6) -0.7546(3) 0.065(2) Uani 1 1 d . . . . .
H25 H -0.507026 -0.612986 -0.721812 0.078 Uiso 1 1 calc R U . . .
C26 C -0.5075(4) -0.6215(4) -0.8152(3) 0.0530(17) Uani 1 1 d . . . . .
H26 H -0.508773 -0.553802 -0.823628 0.064 Uiso 1 1 calc R U . . .
C27 C -0.5063(4) -0.6904(4) -0.8638(3) 0.0463(14) Uani 1 1 d . . . . .
C28 C -0.5043(5) -0.7911(5) -0.8512(4) 0.069(2) Uani 1 1 d . . . . .
H28 H -0.503703 -0.836000 -0.883637 0.083 Uiso 1 1 calc R U . . .
C29 C -0.5032(5) -0.8249(5) -0.7893(3) 0.063(2) Uani 1 1 d . . . . .
H29 H -0.500901 -0.892615 -0.780558 0.075 Uiso 1 1 calc R U . . .
C30 C -0.5060(3) -0.6549(5) -0.9310(3) 0.0452(14) Uani 1 1 d . . . . .
O4A O -0.5150(15) -0.7209(8) -0.9770(7) 0.040(3) Uani 0.59(7) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.314(5) . ?
Cd1 O2 2.552(5) . ?
Cd1 O3 2.392(5) 2_443 ?
Cd1 O3 2.592(4) 4_546 ?
Cd1 O4 2.317(17) 4_546 ?
Cd1 N1 2.353(7) . ?
Cd1 N2 2.338(7) . ?
Cd1 O4A 2.380(12) 4_546 ?
O1 C23 1.258(8) . ?
O2 C23 1.243(8) . ?
O3 C30 1.260(9) . ?
O4 C30 1.240(19) . ?
O5 C10 1.194(12) . ?
O6 C7 1.227(15) . ?
O7 C21 1.238(12) . ?
O8 C18 1.209(12) . ?
N1 C1 1.313(11) . ?
N1 C5 1.278(11) . ?
N2 C12 1.341(12) . ?
N2 C16 1.315(10) . ?
N3 C6 1.499(14) . ?
N3 C7 1.434(14) . ?
N3 C10 1.348(15) . ?
N4 C17 1.449(13) . ?
N4 C18 1.400(14) . ?
N4 C21 1.383(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.333(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(13) . ?
C3 C4 1.346(14) . ?
C3 C6 1.520(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.345(13) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.430(15) . ?
C8 C9 1.382(14) . ?
C8 C11 1.339(15) 3_534 ?
C9 C10 1.494(15) . ?
C9 C11 1.491(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.301(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(13) . ?
C14 C15 1.403(14) . ?
C14 C17 1.516(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.351(13) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.507(13) . ?
C19 C20 1.340(13) . ?
C19 C22 1.383(14) 3_333 ?
C20 C21 1.487(12) . ?
C20 C22 1.391(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.525(8) . ?
C24 C25 1.419(10) . ?
C24 C29 1.369(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.411(9) . ?
C27 C28 1.383(9) . ?
C27 C30 1.527(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(10) . ?
C29 H29 0.9300 . ?
C30 O4A 1.273(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 53.55(16) . . ?
O1 Cd1 O3 87.52(15) . 2_443 ?
O1 Cd1 O3 164.26(15) . 4_546 ?
O1 Cd1 O4 144.0(4) . 4_546 ?
O1 Cd1 N1 90.3(2) . . ?
O1 Cd1 N2 90.9(2) . . ?
O1 Cd1 O4A 142.6(3) . 4_546 ?
O2 Cd1 O3 142.10(15) . 4_546 ?
O3 Cd1 O2 141.06(15) 2_443 . ?
O3 Cd1 O3 76.83(15) 2_443 4_546 ?
O4 Cd1 O2 90.8(5) 4_546 . ?
O4 Cd1 O3 51.7(4) 4_546 4_546 ?
O4 Cd1 O3 127.9(5) 4_546 2_443 ?
O4 Cd1 N1 84.7(8) 4_546 . ?
O4 Cd1 N2 95.2(8) 4_546 . ?
O4 Cd1 O4A 9.5(4) 4_546 4_546 ?
N1 Cd1 O2 90.4(2) . . ?
N1 Cd1 O3 91.06(19) . 4_546 ?
N1 Cd1 O3 89.00(17) . 2_443 ?
N1 Cd1 O4A 94.1(6) . 4_546 ?
N2 Cd1 O2 91.3(2) . . ?
N2 Cd1 O3 87.44(19) . 4_546 ?
N2 Cd1 O3 89.69(18) . 2_443 ?
N2 Cd1 N1 178.2(2) . . ?
N2 Cd1 O4A 85.8(6) . 4_546 ?
O4A Cd1 O2 89.2(3) 4_546 . ?
C23 O1 Cd1 96.9(4) . . ?
C23 O2 Cd1 86.2(4) . . ?
Cd1 O3 Cd1 103.17(15) 2_453 4_545 ?
C30 O3 Cd1 87.0(4) . 4_545 ?
C30 O3 Cd1 169.6(4) . 2_453 ?
C30 O4 Cd1 100.7(10) . 4_545 ?
C1 N1 Cd1 121.5(6) . . ?
C5 N1 Cd1 124.9(6) . . ?
C5 N1 C1 113.6(8) . . ?
C12 N2 Cd1 125.8(5) . . ?
C16 N2 Cd1 121.4(6) . . ?
C16 N2 C12 112.8(8) . . ?
C7 N3 C6 124.9(12) . . ?
C10 N3 C6 123.8(10) . . ?
C10 N3 C7 111.3(10) . . ?
C18 N4 C17 124.4(10) . . ?
C21 N4 C17 124.5(10) . . ?
C21 N4 C18 110.6(8) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(10) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(9) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C6 121.4(9) . . ?
C4 C3 C2 113.0(8) . . ?
C4 C3 C6 125.5(9) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(10) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 127.8(10) . . ?
N1 C5 H5 116.1 . . ?
C4 C5 H5 116.1 . . ?
N3 C6 C3 112.7(8) . . ?
N3 C6 H6A 109.0 . . ?
N3 C6 H6B 109.0 . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O6 C7 N3 123.0(13) . . ?
O6 C7 C8 131.4(13) . . ?
C8 C7 N3 105.4(11) . . ?
C9 C8 C7 109.7(10) . . ?
C11 C8 C7 126.1(11) 3_534 . ?
C11 C8 C9 124.1(10) 3_534 . ?
C8 C9 C10 106.8(10) . . ?
C8 C9 C11 121.9(10) . . ?
C11 C9 C10 131.3(10) . . ?
O5 C10 N3 123.6(11) . . ?
O5 C10 C9 129.7(13) . . ?
N3 C10 C9 106.7(10) . . ?
C8 C11 C9 113.9(11) 3_534 . ?
C8 C11 H11 123.0 3_534 . ?
C9 C11 H11 123.0 . . ?
N2 C12 H12 117.4 . . ?
C13 C12 N2 125.1(9) . . ?
C13 C12 H12 117.4 . . ?
C12 C13 H13 118.1 . . ?
C12 C13 C14 123.9(12) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 112.3(9) . . ?
C13 C14 C17 122.7(10) . . ?
C15 C14 C17 125.0(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15 119.7 . . ?
N2 C16 C15 124.9(10) . . ?
N2 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
N4 C17 C14 113.2(10) . . ?
N4 C17 H17A 108.9 . . ?
N4 C17 H17B 108.9 . . ?
C14 C17 H17A 108.9 . . ?
C14 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
O8 C18 N4 123.7(10) . . ?
O8 C18 C19 131.4(11) . . ?
N4 C18 C19 104.9(9) . . ?
C20 C19 C18 109.4(9) . . ?
C20 C19 C22 121.7(10) . 3_333 ?
C22 C19 C18 128.8(10) 3_333 . ?
C19 C20 C21 107.5(9) . . ?
C19 C20 C22 123.6(9) . . ?
C22 C20 C21 128.9(10) . . ?
O7 C21 N4 124.6(9) . . ?
O7 C21 C20 127.6(10) . . ?
N4 C21 C20 107.5(9) . . ?
C19 C22 C20 114.7(10) 3_333 . ?
C19 C22 H22 122.7 3_333 . ?
C20 C22 H22 122.7 . . ?
O1 C23 C24 116.4(6) . . ?
O2 C23 O1 123.4(6) . . ?
O2 C23 C24 120.2(6) . . ?
C25 C24 C23 119.8(6) . . ?
C29 C24 C23 121.8(6) . . ?
C29 C24 C25 118.4(6) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(6) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(6) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 C30 120.4(5) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 C30 118.8(6) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(7) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 121.5(6) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
O3 C30 C27 120.3(6) . . ?
O3 C30 O4A 122.8(7) . . ?
O4 C30 O3 119.0(10) . . ?
O4 C30 C27 119.4(10) . . ?
O4A C30 C27 116.6(8) . . ?
C30 O4A Cd1 96.5(8) . 4_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C23 O2 0.9(8) . . . . ?
Cd1 O1 C23 C24 179.5(5) . . . . ?
Cd1 O2 C23 O1 -0.8(7) . . . . ?
Cd1 O2 C23 C24 -179.4(6) . . . . ?
Cd1 O3 C30 O4 11.8(17) 4_545 . . . ?
Cd1 O3 C30 O4 -158(3) 2_453 . . . ?
Cd1 O3 C30 C27 178.6(5) 4_545 . . . ?
Cd1 O3 C30 C27 9(3) 2_453 . . . ?
Cd1 O3 C30 O4A -178(2) 2_453 . . . ?
Cd1 O3 C30 O4A -8.7(15) 4_545 . . . ?
Cd1 O4 C30 O3 -13.5(19) 4_545 . . . ?
Cd1 O4 C30 C27 179.6(5) 4_545 . . . ?
Cd1 N1 C1 C2 -174.7(12) . . . . ?
Cd1 N1 C5 C4 177.1(11) . . . . ?
Cd1 N2 C12 C13 173.1(12) . . . . ?
Cd1 N2 C16 C15 -177.1(12) . . . . ?
O1 C23 C24 C25 -178.2(7) . . . . ?
O1 C23 C24 C29 0.5(11) . . . . ?
O2 C23 C24 C25 0.5(10) . . . . ?
O2 C23 C24 C29 179.2(7) . . . . ?
O3 C30 O4A Cd1 9.6(16) . . . 4_545 ?
O6 C7 C8 C9 -177.1(14) . . . . ?
O6 C7 C8 C11 7(2) . . . 3_534 ?
O8 C18 C19 C20 -179.1(13) . . . . ?
O8 C18 C19 C22 -2(2) . . . 3_333 ?
N1 C1 C2 C3 3(2) . . . . ?
N2 C12 C13 C14 4(3) . . . . ?
N3 C7 C8 C9 -1.8(12) . . . . ?
N3 C7 C8 C11 -178.1(10) . . . 3_534 ?
N4 C18 C19 C20 -1.1(11) . . . . ?
N4 C18 C19 C22 176.1(11) . . . 3_333 ?
C1 N1 C5 C4 1.0(19) . . . . ?
C1 C2 C3 C4 -9(2) . . . . ?
C1 C2 C3 C6 175.2(14) . . . . ?
C2 C3 C4 C5 11(2) . . . . ?
C2 C3 C6 N3 -171.9(12) . . . . ?
C3 C4 C5 N1 -8(2) . . . . ?
C4 C3 C6 N3 13(2) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
C6 N3 C7 O6 -1.6(18) . . . . ?
C6 N3 C7 C8 -177.4(9) . . . . ?
C6 N3 C10 O5 -4.2(16) . . . . ?
C6 N3 C10 C9 178.5(8) . . . . ?
C6 C3 C4 C5 -173.4(13) . . . . ?
C7 N3 C6 C3 -98.2(13) . . . . ?
C7 N3 C10 O5 177.4(10) . . . . ?
C7 N3 C10 C9 0.1(10) . . . . ?
C7 C8 C9 C10 1.8(11) . . . . ?
C7 C8 C9 C11 -179.3(9) . . . . ?
C8 C9 C10 O5 -178.2(10) . . . . ?
C8 C9 C10 N3 -1.2(10) . . . . ?
C8 C9 C11 C8 2.6(16) . . . 3_534 ?
C10 N3 C6 C3 83.6(14) . . . . ?
C10 N3 C7 O6 176.8(12) . . . . ?
C10 N3 C7 C8 1.0(12) . . . . ?
C10 C9 C11 C8 -178.9(9) . . . 3_534 ?
C11 C8 C9 C10 178.3(9) 3_534 . . . ?
C11 C8 C9 C11 -2.9(18) 3_534 . . . ?
C11 C9 C10 O5 3.1(17) . . . . ?
C11 C9 C10 N3 -179.9(10) . . . . ?
C12 N2 C16 C15 1(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C12 C13 C14 C17 -179.7(14) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C13 C14 C17 N4 165.8(13) . . . . ?
C14 C15 C16 N2 4(2) . . . . ?
C15 C14 C17 N4 -14.7(19) . . . . ?
C16 N2 C12 C13 -5(2) . . . . ?
C17 N4 C18 O8 -6.4(18) . . . . ?
C17 N4 C18 C19 175.4(9) . . . . ?
C17 N4 C21 O7 10.4(18) . . . . ?
C17 N4 C21 C20 -176.1(9) . . . . ?
C17 C14 C15 C16 176.1(14) . . . . ?
C18 N4 C17 C14 88.0(13) . . . . ?
C18 N4 C21 O7 -177.1(12) . . . . ?
C18 N4 C21 C20 -3.6(12) . . . . ?
C18 C19 C20 C21 -1.0(11) . . . . ?
C18 C19 C20 C22 178.8(10) . . . . ?
C19 C20 C21 O7 176.1(12) . . . . ?
C19 C20 C21 N4 2.8(12) . . . . ?
C19 C20 C22 C19 -1.3(18) . . . 3_333 ?
C21 N4 C17 C14 -100.6(12) . . . . ?
C21 N4 C18 O8 -178.8(12) . . . . ?
C21 N4 C18 C19 3.0(11) . . . . ?
C21 C20 C22 C19 178.5(10) . . . 3_333 ?
C22 C19 C20 C21 -178.4(10) 3_333 . . . ?
C22 C19 C20 C22 1.4(19) 3_333 . . . ?
C22 C20 C21 O7 -4(2) . . . . ?
C22 C20 C21 N4 -177.0(10) . . . . ?
C23 C24 C25 C26 -179.8(7) . . . . ?
C23 C24 C29 C28 179.5(7) . . . . ?
C24 C25 C26 C27 -0.6(12) . . . . ?
C25 C24 C29 C28 -1.8(12) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C25 C26 C27 C30 -179.1(6) . . . . ?
C26 C27 C28 C29 -0.2(12) . . . . ?
C26 C27 C30 O3 2.0(9) . . . . ?
C26 C27 C30 O4 168.7(17) . . . . ?
C26 C27 C30 O4A -171.1(14) . . . . ?
C27 C28 C29 C24 1.2(13) . . . . ?
C27 C30 O4A Cd1 -177.5(5) . . . 4_545 ?
C28 C27 C30 O3 -177.1(7) . . . . ?
C28 C27 C30 O4 -10.4(19) . . . . ?
C28 C27 C30 O4A 9.8(15) . . . . ?
C29 C24 C25 C26 1.5(12) . . . . ?
C30 C27 C28 C29 178.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.642 -0.547 -0.075 2841.8 761.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT973_aa                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       2.45 eA-3
RESPONSE: Cd1 is a heavy atom and this alert is often found for molecules
          of this type.
;
# end Validation Reply Form

_chemical_properties_physical    
Heat-sensitive,Light-sensitive,Photo-sensitive
