# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_E-1-Cd2+
_database_code_depnum_ccdc_archive 'CCDC 2418448'
loop_
_audit_author_name
_audit_author_address
'Zimu Liu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H22 Cd N6 O7, H2 O'
_chemical_formula_sum            'C34 H20 Cd N6 O8'
_chemical_formula_weight         752.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5778(4)
_cell_length_b                   14.8450(4)
_cell_length_c                   14.6201(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.948(3)
_cell_angle_gamma                90
_cell_volume                     2893.23(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.0770
_cell_measurement_theta_min      2.6260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       &quot;block&quot;
_exptl_crystal_F_000             1512
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.315
_diffrn_reflns_theta_min         3.542
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5466
_reflns_number_total             6459
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+4.8575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-H2A = O2-H2B
 0.87 with sigma of 0.02
 O26-H26A = O26-H26B
 0.87 with sigma of 0.02
 H26A-H26B
 1.38 with sigma of 0.04
 H2A-H2B
 1.38 with sigma of 0.04
 Cd1-H2A \\sim Cd1-H2B
 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C44(H44), C30(H30), C43(H43), C36(H36), C42(H42), C10(H10), C6(H6),
 C31(H31), C35(H35), C34(H34), C7(H7), C11(H11), C8(H8), C24(H24), C20(H20),
 C19(H19), C48(H48), C32(H32), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.52530(2) 0.62337(2) 0.32202(2) 0.01037(6) Uani 1 1 d D . . . .
O2 O 0.46769(14) 0.47802(12) 0.30070(13) 0.0157(4) Uani 1 1 d D . . . .
H2A H 0.488(2) 0.4375(14) 0.3428(17) 0.023 Uiso 1 1 d D U . . .
H2B H 0.461(2) 0.4527(16) 0.2477(14) 0.023 Uiso 1 1 d D U . . .
O23 O 0.60409(14) 0.63559(13) 0.05704(12) 0.0182(4) Uani 1 1 d . . . . .
O22 O 0.59529(14) 0.57543(12) 0.19500(13) 0.0166(4) Uani 1 1 d . . . . .
O26 O 0.45434(15) 0.45721(14) 0.11045(14) 0.0209(4) Uani 1 1 d D . . . .
H26A H 0.503(2) 0.4951(19) 0.117(2) 0.031 Uiso 1 1 d D U . . .
H26B H 0.450(3) 0.434(2) 0.0562(16) 0.031 Uiso 1 1 d D U . . .
O47 O 0.44797(14) 0.60025(12) 0.44521(13) 0.0171(4) Uani 1 1 d . . . . .
O46 O 0.47167(14) 0.66094(13) 0.58746(12) 0.0177(4) Uani 1 1 d . . . . .
O49 O 0.13592(14) 0.66782(14) 0.43557(16) 0.0254(5) Uani 1 1 d . . . . .
N13 N 0.54255(16) 0.77402(14) 0.22624(14) 0.0126(4) Uani 1 1 d . . . . .
N37 N 0.58919(15) 0.76285(14) 0.43472(14) 0.0112(4) Uani 1 1 d . . . . .
N38 N 0.55041(16) 0.83140(14) 0.46458(15) 0.0132(4) Uani 1 1 d . . . . .
O25 O 0.91614(16) 0.52861(16) 0.16596(16) 0.0317(5) Uani 1 1 d . . . . .
N14 N 0.61320(16) 0.82028(15) 0.20733(15) 0.0150(4) Uani 1 1 d . . . . .
N27 N 0.68731(15) 0.60914(14) 0.40067(14) 0.0119(4) Uani 1 1 d . . . . .
N3 N 0.37466(16) 0.67715(14) 0.24160(14) 0.0122(4) Uani 1 1 d . . . . .
C16 C 0.71936(19) 0.68749(17) 0.18790(17) 0.0121(5) Uani 1 1 d . . . . .
C40 C 0.39072(18) 0.74936(17) 0.46303(16) 0.0109(5) Uani 1 1 d . . . . .
C15 C 0.70780(19) 0.77548(18) 0.21825(17) 0.0137(5) Uani 1 1 d . . . . .
C28 C 0.74435(18) 0.68226(17) 0.43582(17) 0.0110(5) Uani 1 1 d . . . . .
C12 C 0.29450(18) 0.62618(18) 0.24030(17) 0.0136(5) Uani 1 1 d . . . . .
H12 H 0.303951 0.565708 0.261403 0.016 Uiso 1 1 calc R U . . .
C9 C 0.26471(19) 0.80181(18) 0.18289(17) 0.0138(5) Uani 1 1 d . . . . .
C41 C 0.28570(19) 0.75377(17) 0.44331(17) 0.0128(5) Uani 1 1 d . . . . .
C4 C 0.36219(19) 0.76420(17) 0.21137(17) 0.0125(5) Uani 1 1 d . . . . .
C21 C 0.63092(17) 0.62923(17) 0.14229(17) 0.0118(5) Uani 1 1 d . . . . .
C39 C 0.44392(19) 0.82788(17) 0.44951(17) 0.0123(5) Uani 1 1 d . . . . .
C45 C 0.44236(18) 0.66297(17) 0.50158(17) 0.0112(5) Uani 1 1 d . . . . .
C29 C 0.69621(18) 0.76433(17) 0.45192(17) 0.0120(5) Uani 1 1 d . . . . .
C44 C 0.3941(2) 0.90881(18) 0.42286(18) 0.0149(5) Uani 1 1 d . . . . .
H44 H 0.431435 0.962260 0.418615 0.018 Uiso 1 1 calc R U . . .
C33 C 0.85068(19) 0.67799(18) 0.45611(17) 0.0130(5) Uani 1 1 d . . . . .
C5 C 0.44726(19) 0.81882(17) 0.20796(17) 0.0121(5) Uani 1 1 d . . . . .
C30 C 0.75305(19) 0.83884(18) 0.48410(17) 0.0131(5) Uani 1 1 d . . . . .
H30 H 0.720563 0.893576 0.494352 0.016 Uiso 1 1 calc R U . . .
C17 C 0.81749(19) 0.65358(18) 0.19635(18) 0.0146(5) Uani 1 1 d . . . . .
C43 C 0.2901(2) 0.91106(18) 0.40260(18) 0.0152(5) Uani 1 1 d . . . . .
H43 H 0.256003 0.965540 0.382563 0.018 Uiso 1 1 calc R U . . .
C36 C 0.73389(19) 0.53255(18) 0.39077(17) 0.0137(5) Uani 1 1 d . . . . .
H36 H 0.694183 0.481756 0.367925 0.016 Uiso 1 1 calc R U . . .
C42 C 0.23629(19) 0.83354(18) 0.41174(18) 0.0149(5) Uani 1 1 d . . . . .
H42 H 0.165097 0.834603 0.396400 0.018 Uiso 1 1 calc R U . . .
C10 C 0.18107(19) 0.74500(19) 0.18163(18) 0.0160(5) Uani 1 1 d . . . . .
H10 H 0.115013 0.767616 0.161821 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4356(2) 0.90856(18) 0.18408(18) 0.0161(5) Uani 1 1 d . . . . .
H6 H 0.492965 0.945371 0.184937 0.019 Uiso 1 1 calc R U . . .
C31 C 0.85814(19) 0.83487(19) 0.50188(18) 0.0163(5) Uani 1 1 d . . . . .
H31 H 0.896239 0.887021 0.523128 0.020 Uiso 1 1 calc R U . . .
C35 C 0.83878(19) 0.52173(18) 0.41204(18) 0.0152(5) Uani 1 1 d . . . . .
H35 H 0.868484 0.464787 0.405216 0.018 Uiso 1 1 calc R U . . .
C34 C 0.8968(2) 0.59456(19) 0.44261(18) 0.0155(5) Uani 1 1 d . . . . .
H34 H 0.967847 0.589504 0.454828 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3395(2) 0.94569(18) 0.15858(18) 0.0176(5) Uani 1 1 d . . . . .
H7 H 0.332307 1.007803 0.143093 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1958(2) 0.65725(19) 0.20911(18) 0.0161(5) Uani 1 1 d . . . . .
H11 H 0.140331 0.617819 0.207216 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2556(2) 0.89367(18) 0.15566(18) 0.0164(5) Uani 1 1 d . . . . .
H8 H 0.191036 0.919211 0.135299 0.020 Uiso 1 1 calc R U . . .
C24 C 0.8346(2) 0.5627(2) 0.16051(19) 0.0198(6) Uani 1 1 d . . . . .
H24 H 0.777662 0.529059 0.131372 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7913(2) 0.82789(19) 0.25478(18) 0.0174(5) Uani 1 1 d . . . . .
H20 H 0.782320 0.888642 0.271914 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8867(2) 0.7924(2) 0.26625(19) 0.0195(6) Uani 1 1 d . . . . .
H19 H 0.942952 0.827284 0.294525 0.023 Uiso 1 1 calc R U . . .
C48 C 0.2259(2) 0.67367(19) 0.45847(19) 0.0176(5) Uani 1 1 d . . . . .
H48 H 0.260935 0.623117 0.488458 0.021 Uiso 1 1 calc R U . . .
C32 C 0.90625(19) 0.75579(18) 0.48868(18) 0.0150(5) Uani 1 1 d . . . . .
H32 H 0.977462 0.753471 0.501583 0.018 Uiso 1 1 calc R U . . .
C18 C 0.8998(2) 0.7057(2) 0.23632(19) 0.0186(6) Uani 1 1 d . . . . .
H18 H 0.965570 0.681456 0.243042 0.022 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 O2 2.2961(18) . ?
Cd1 O22 2.3511(18) . ?
Cd1 O47 2.2765(18) . ?
Cd1 N13 2.672(2) . ?
Cd1 N37 2.685(2) . ?
Cd1 N27 2.290(2) . ?
Cd1 N3 2.300(2) . ?
O2 H2A 0.867(16) . ?
O2 H2B 0.851(16) . ?
O23 C21 1.234(3) . ?
O22 C21 1.268(3) . ?
O26 H26A 0.857(18) . ?
O26 H26B 0.857(18) . ?
O47 C45 1.255(3) . ?
O46 C45 1.243(3) . ?
O49 C48 1.207(3) . ?
N13 N14 1.253(3) . ?
N13 C5 1.434(3) . ?
N37 N38 1.261(3) . ?
N37 C29 1.427(3) . ?
N38 C39 1.422(3) . ?
O25 C24 1.206(3) . ?
N14 C15 1.428(3) . ?
N27 C28 1.375(3) . ?
N27 C36 1.322(3) . ?
N3 C12 1.323(3) . ?
N3 C4 1.366(3) . ?
C16 C15 1.398(4) . ?
C16 C21 1.527(3) . ?
C16 C17 1.408(4) . ?
C40 C41 1.402(4) . ?
C40 C39 1.405(3) . ?
C40 C45 1.518(3) . ?
C15 C20 1.395(4) . ?
C28 C29 1.423(3) . ?
C28 C33 1.419(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.409(4) . ?
C9 C4 1.424(4) . ?
C9 C10 1.412(4) . ?
C9 C8 1.419(4) . ?
C41 C42 1.396(4) . ?
C41 C48 1.480(4) . ?
C4 C5 1.420(4) . ?
C39 C44 1.397(4) . ?
C29 C30 1.379(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(4) . ?
C33 C34 1.418(4) . ?
C33 C32 1.412(4) . ?
C5 C6 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(4) . ?
C17 C24 1.482(4) . ?
C17 C18 1.394(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.408(4) . ?
C42 H42 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.367(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.362(4) . ?
C34 H34 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.369(4) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(4) . ?
C48 H48 0.9500 . ?
C32 H32 0.9500 . ?
C18 H18 0.9500 . ?

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
O2 Cd1 O22 77.69(6) . . ?
O2 Cd1 N13 140.97(6) . . ?
O2 Cd1 N37 150.44(6) . . ?
O2 Cd1 N3 90.56(7) . . ?
O22 Cd1 N13 75.56(6) . . ?
O22 Cd1 N37 125.88(6) . . ?
O47 Cd1 O2 76.66(6) . . ?
O47 Cd1 O22 153.58(6) . . ?
O47 Cd1 N13 129.81(6) . . ?
O47 Cd1 N37 76.97(6) . . ?
O47 Cd1 N27 97.59(7) . . ?
O47 Cd1 N3 87.58(7) . . ?
N13 Cd1 N37 68.04(6) . . ?
N27 Cd1 O2 104.56(7) . . ?
N27 Cd1 O22 82.82(7) . . ?
N27 Cd1 N13 99.73(7) . . ?
N27 Cd1 N37 66.14(7) . . ?
N27 Cd1 N3 164.76(7) . . ?
N3 Cd1 O22 98.91(7) . . ?
N3 Cd1 N13 66.40(7) . . ?
N3 Cd1 N37 101.44(7) . . ?
Cd1 O2 H2A 120.0(17) . . ?
Cd1 O2 H2B 120.9(18) . . ?
H2A O2 H2B 108(3) . . ?
C21 O22 Cd1 123.20(16) . . ?
H26A O26 H26B 107(3) . . ?
C45 O47 Cd1 120.15(16) . . ?
N14 N13 Cd1 136.18(17) . . ?
N14 N13 C5 114.0(2) . . ?
C5 N13 Cd1 108.66(15) . . ?
N38 N37 Cd1 136.64(16) . . ?
N38 N37 C29 113.9(2) . . ?
C29 N37 Cd1 108.63(15) . . ?
N37 N38 C39 113.3(2) . . ?
N13 N14 C15 115.5(2) . . ?
C28 N27 Cd1 122.27(16) . . ?
C36 N27 Cd1 117.27(17) . . ?
C36 N27 C28 118.2(2) . . ?
C12 N3 Cd1 117.28(17) . . ?
C12 N3 C4 119.0(2) . . ?
C4 N3 Cd1 122.50(16) . . ?
C15 C16 C21 122.8(2) . . ?
C15 C16 C17 117.9(2) . . ?
C17 C16 C21 119.2(2) . . ?
C41 C40 C39 117.5(2) . . ?
C41 C40 C45 119.7(2) . . ?
C39 C40 C45 122.7(2) . . ?
C16 C15 N14 123.5(2) . . ?
C20 C15 N14 115.5(2) . . ?
C20 C15 C16 120.7(2) . . ?
N27 C28 C29 119.6(2) . . ?
N27 C28 C33 121.4(2) . . ?
C33 C28 C29 119.0(2) . . ?
N3 C12 H12 118.4 . . ?
N3 C12 C11 123.2(2) . . ?
C11 C12 H12 118.4 . . ?
C10 C9 C4 118.0(2) . . ?
C10 C9 C8 122.9(2) . . ?
C8 C9 C4 119.0(2) . . ?
C40 C41 C48 119.8(2) . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 C48 119.2(2) . . ?
N3 C4 C9 121.1(2) . . ?
N3 C4 C5 120.0(2) . . ?
C5 C4 C9 118.9(2) . . ?
O23 C21 O22 126.1(2) . . ?
O23 C21 C16 117.0(2) . . ?
O22 C21 C16 116.8(2) . . ?
C40 C39 N38 122.9(2) . . ?
C44 C39 N38 115.8(2) . . ?
C44 C39 C40 121.2(2) . . ?
O47 C45 C40 117.7(2) . . ?
O46 C45 O47 126.7(2) . . ?
O46 C45 C40 115.6(2) . . ?
C28 C29 N37 116.2(2) . . ?
C30 C29 N37 123.9(2) . . ?
C30 C29 C28 119.9(2) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0(2) . . ?
C43 C44 H44 120.0 . . ?
C34 C33 C28 117.9(2) . . ?
C32 C33 C28 119.4(2) . . ?
C32 C33 C34 122.6(2) . . ?
C4 C5 N13 116.1(2) . . ?
C6 C5 N13 123.5(2) . . ?
C6 C5 C4 120.4(2) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C16 C17 C24 120.3(2) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 C24 119.1(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.6(2) . . ?
C42 C43 H43 120.2 . . ?
N27 C36 H36 118.0 . . ?
N27 C36 C35 124.0(2) . . ?
C35 C36 H36 118.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42 119.7 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 C36 118.7(2) . . ?
C34 C35 H35 120.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.6 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
O25 C24 C17 124.2(3) . . ?
O25 C24 H24 117.9 . . ?
C17 C24 H24 117.9 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
O49 C48 C41 124.8(3) . . ?
O49 C48 H48 117.6 . . ?
C41 C48 H48 117.6 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.7 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?

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 O22 C21 O23 -122.8(2) . . . . ?
Cd1 O22 C21 C16 61.1(3) . . . . ?
Cd1 O47 C45 O46 -124.8(2) . . . . ?
Cd1 O47 C45 C40 58.1(3) . . . . ?
Cd1 N13 N14 C15 18.7(3) . . . . ?
Cd1 N13 C5 C4 -21.8(2) . . . . ?
Cd1 N13 C5 C6 161.1(2) . . . . ?
Cd1 N37 N38 C39 14.0(3) . . . . ?
Cd1 N37 C29 C28 -20.2(2) . . . . ?
Cd1 N37 C29 C30 161.1(2) . . . . ?
Cd1 N27 C28 C29 20.9(3) . . . . ?
Cd1 N27 C28 C33 -158.82(18) . . . . ?
Cd1 N27 C36 C35 161.8(2) . . . . ?
Cd1 N3 C12 C11 167.86(19) . . . . ?
Cd1 N3 C4 C9 -164.24(18) . . . . ?
Cd1 N3 C4 C5 15.7(3) . . . . ?
N13 N14 C15 C16 43.8(3) . . . . ?
N13 N14 C15 C20 -141.4(2) . . . . ?
N13 C5 C6 C7 173.9(2) . . . . ?
N37 N38 C39 C40 41.6(3) . . . . ?
N37 N38 C39 C44 -140.4(2) . . . . ?
N37 C29 C30 C31 178.3(2) . . . . ?
N38 N37 C29 C28 168.6(2) . . . . ?
N38 N37 C29 C30 -10.1(3) . . . . ?
N38 C39 C44 C43 177.2(2) . . . . ?
N14 N13 C5 C4 168.6(2) . . . . ?
N14 N13 C5 C6 -8.5(3) . . . . ?
N14 C15 C20 C19 -178.4(2) . . . . ?
N27 C28 C29 N37 3.5(3) . . . . ?
N27 C28 C29 C30 -177.7(2) . . . . ?
N27 C28 C33 C34 -2.5(4) . . . . ?
N27 C28 C33 C32 177.5(2) . . . . ?
N27 C36 C35 C34 -1.7(4) . . . . ?
N3 C12 C11 C10 -2.3(4) . . . . ?
N3 C4 C5 N13 7.6(3) . . . . ?
N3 C4 C5 C6 -175.2(2) . . . . ?
C16 C15 C20 C19 -3.4(4) . . . . ?
C16 C17 C24 O25 -179.2(3) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C40 C41 C42 C43 -2.5(4) . . . . ?
C40 C41 C48 O49 -172.7(3) . . . . ?
C40 C39 C44 C43 -4.8(4) . . . . ?
C15 C16 C21 O23 88.0(3) . . . . ?
C15 C16 C21 O22 -95.6(3) . . . . ?
C15 C16 C17 C24 -176.6(2) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C15 C20 C19 C18 3.7(4) . . . . ?
C28 N27 C36 C35 -1.5(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C28 C33 C34 C35 -0.7(4) . . . . ?
C28 C33 C32 C31 0.8(4) . . . . ?
C12 N3 C4 C9 3.0(4) . . . . ?
C12 N3 C4 C5 -177.0(2) . . . . ?
C9 C4 C5 N13 -172.5(2) . . . . ?
C9 C4 C5 C6 4.8(4) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C41 C40 C39 N38 -178.2(2) . . . . ?
C41 C40 C39 C44 3.8(4) . . . . ?
C41 C40 C45 O47 79.2(3) . . . . ?
C41 C40 C45 O46 -98.3(3) . . . . ?
C4 N3 C12 C11 -0.1(4) . . . . ?
C4 C9 C10 C11 1.3(4) . . . . ?
C4 C9 C8 C7 -1.3(4) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C21 C16 C15 N14 -1.9(4) . . . . ?
C21 C16 C15 C20 -176.4(2) . . . . ?
C21 C16 C17 C24 0.6(4) . . . . ?
C21 C16 C17 C18 179.0(2) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
C39 C40 C41 C48 -178.5(2) . . . . ?
C39 C40 C45 O47 -103.6(3) . . . . ?
C39 C40 C45 O46 78.9(3) . . . . ?
C39 C44 C43 C42 2.0(4) . . . . ?
C45 C40 C41 C42 177.1(2) . . . . ?
C45 C40 C41 C48 -1.2(4) . . . . ?
C45 C40 C39 N38 4.5(4) . . . . ?
C45 C40 C39 C44 -173.5(2) . . . . ?
C29 N37 N38 C39 -178.2(2) . . . . ?
C29 C28 C33 C34 177.8(2) . . . . ?
C29 C28 C33 C32 -2.1(4) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C44 C43 C42 C41 1.6(4) . . . . ?
C33 C28 C29 N37 -176.8(2) . . . . ?
C33 C28 C29 C30 1.9(4) . . . . ?
C5 N13 N14 C15 -175.6(2) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C17 C16 C15 N14 175.2(2) . . . . ?
C17 C16 C15 C20 0.6(4) . . . . ?
C17 C16 C21 O23 -89.0(3) . . . . ?
C17 C16 C21 O22 87.4(3) . . . . ?
C36 N27 C28 C29 -176.7(2) . . . . ?
C36 N27 C28 C33 3.6(3) . . . . ?
C36 C35 C34 C33 2.7(4) . . . . ?
C42 C41 C48 O49 9.0(4) . . . . ?
C10 C9 C4 N3 -3.6(4) . . . . ?
C10 C9 C4 C5 176.4(2) . . . . ?
C10 C9 C8 C7 179.8(2) . . . . ?
C6 C7 C8 C9 3.1(4) . . . . ?
C34 C33 C32 C31 -179.1(2) . . . . ?
C8 C9 C4 N3 177.4(2) . . . . ?
C8 C9 C4 C5 -2.6(4) . . . . ?
C8 C9 C10 C11 -179.8(2) . . . . ?
C24 C17 C18 C19 176.8(2) . . . . ?
C20 C19 C18 C17 -1.2(4) . . . . ?
C48 C41 C42 C43 175.8(2) . . . . ?
C32 C33 C34 C35 179.2(2) . . . . ?
C18 C17 C24 O25 2.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
