# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2178563'
loop_
_audit_author_name
_audit_author_address
Wyanan
;The Cambridge Crystallographic data centre
China
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Cd2 N O12'
_chemical_formula_sum            'C33 H29 Cd2 N O12'
_chemical_formula_weight         856.37
_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/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                   14.0828(16)
_cell_length_b                   10.9927(12)
_cell_length_c                   23.566(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.544(5)
_cell_angle_gamma                90
_cell_volume                     3607.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      60.716
_cell_measurement_theta_min      2.998
_shelx_estimated_absorpt_T_max   0.551
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 43595 reflections, Rint = 0.0727
 (31365 with I > 3sig(I), Rint = 0.0678)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            8197
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.010
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7142
_reflns_number_total             8197
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.067
_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)+(0.0449P)²+64.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O11(H11A,H11B)
2.b Rotating group:
 O10(H10A,H10B), O12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C6(H6), C29(H29), C26(H26), C30(H30), C12(H12), C3(H3), C14(H14),
 C11(H11), C15(H15), C7(H7), C32(H32), C4(H4), C20(H20), C22(H22), C19(H19),
 C23(H23)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.07320(3) 0.48313(4) 0.21416(2) 0.01858(13) Uani 1 1 d . . . . .
Cd1 Cd 0.98385(4) 0.67082(5) 0.36084(2) 0.02451(14) Uani 1 1 d . . . . .
O11 O 0.9572(3) 0.5684(5) 0.2737(2) 0.0226(10) Uani 1 1 d G . . . .
H11A H 0.925076 0.511849 0.288412 0.034 Uiso 1 1 d G U . . .
H11B H 0.918313 0.610982 0.249334 0.034 Uiso 1 1 d G U . . .
O8 O 0.9482(3) 0.1707(5) 0.6867(2) 0.0230(10) Uani 1 1 d . . . . .
O7 O 0.9388(4) -0.0095(5) 0.6461(2) 0.0270(11) Uani 1 1 d . . . . .
O3 O 0.1588(4) 0.4403(6) 0.2967(2) 0.0338(13) Uani 1 1 d . . . . .
O2 O 0.9015(5) 0.5269(6) 0.4001(3) 0.0384(14) Uani 1 1 d . . . . .
O1 O 0.8566(5) 0.4114(6) 0.3227(3) 0.0418(15) Uani 1 1 d . . . . .
O10 O 1.1289(4) 0.5786(6) 0.3837(3) 0.0373(13) Uani 1 1 d . . . . .
H10A H 1.142475 0.538505 0.354068 0.056 Uiso 1 1 d R U . . .
H10B H 1.125023 0.522943 0.409590 0.056 Uiso 1 1 d R U . . .
O9 O 1.0258(5) 0.7608(6) 0.4477(2) 0.0437(16) Uani 1 1 d . . . . .
O6 O 0.1912(5) 0.0295(8) 0.6619(3) 0.054(2) Uani 1 1 d . . . . .
N1 N 0.9994(5) 0.7710(7) 0.5394(3) 0.0342(16) Uani 1 1 d . . . . .
C27 C 0.7768(5) 0.0779(6) 0.5669(3) 0.0193(13) Uani 1 1 d . . . . .
H27 H 0.818119 0.025830 0.549587 0.023 Uiso 1 1 calc R U . . .
O12 O 0.1175(7) 0.6827(6) 0.2235(3) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.089651 0.716027 0.250253 0.095 Uiso 1 1 d R U . . .
H12B H 0.094226 0.721828 0.192342 0.095 Uiso 1 1 d R U . . .
O4 O 0.1505(5) 0.2416(7) 0.2847(3) 0.0539(19) Uani 1 1 d . . . . .
C28 C 0.8054(5) 0.1217(7) 0.6226(3) 0.0202(13) Uani 1 1 d . . . . .
C31 C 0.9025(5) 0.0916(7) 0.6532(3) 0.0208(14) Uani 1 1 d . . . . .
C13 C 0.2734(5) 0.3190(7) 0.3536(3) 0.0220(14) Uani 1 1 d . . . . .
C18 C 0.4464(5) 0.1985(6) 0.5573(3) 0.0199(13) Uani 1 1 d . . . . .
O5 O 0.1511(5) 0.2211(9) 0.6514(4) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.6854(5) 0.3839(7) 0.4831(3) 0.0213(14) Uani 1 1 d . . . . .
H6 H 0.680431 0.405679 0.521520 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7420(5) 0.1934(7) 0.6479(3) 0.0245(15) Uani 1 1 d . . . . .
H29 H 0.760458 0.222980 0.685802 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6260(4) 0.1840(6) 0.5617(3) 0.0194(13) Uani 1 1 d . . . . .
C17 C 0.5320(5) 0.2201(6) 0.5288(3) 0.0193(13) Uani 1 1 d . . . . .
C26 C 0.6892(5) 0.1103(7) 0.5374(3) 0.0202(13) Uani 1 1 d . . . . .
H26 H 0.671251 0.081435 0.499348 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6523(5) 0.2221(7) 0.6185(3) 0.0223(14) Uani 1 1 d . . . . .
H30 H 0.608464 0.267771 0.637012 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7706(5) 0.3944(7) 0.4016(3) 0.0255(15) Uani 1 1 d . . . . .
C12 C 0.3354(5) 0.4167(7) 0.3681(3) 0.0249(15) Uani 1 1 d . . . . .
H12 H 0.321685 0.493848 0.350643 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7009(5) 0.3220(7) 0.3708(3) 0.0275(16) Uani 1 1 d . . . . .
H3 H 0.706390 0.299941 0.332423 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2923(5) 0.2074(7) 0.3812(3) 0.0236(14) Uani 1 1 d . . . . .
H14 H 0.250252 0.140435 0.371889 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4173(5) 0.4008(7) 0.4084(3) 0.0240(14) Uani 1 1 d . . . . .
H11 H 0.460741 0.466768 0.416709 0.029 Uiso 1 1 calc R U . . .
C1 C 0.8492(6) 0.4470(7) 0.3728(4) 0.0292(16) Uani 1 1 d . . . . .
C15 C 0.3723(5) 0.1951(7) 0.4221(3) 0.0225(14) Uani 1 1 d . . . . .
H15 H 0.383994 0.119150 0.441069 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6142(5) 0.3109(6) 0.4516(3) 0.0213(14) Uani 1 1 d . . . . .
C7 C 0.7630(5) 0.4244(7) 0.4580(3) 0.0260(15) Uani 1 1 d . . . . .
H7 H 0.811142 0.473052 0.479583 0.031 Uiso 1 1 calc R U . . .
C32 C 0.9824(7) 0.7272(8) 0.4870(4) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.934272 0.666572 0.478857 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5272(5) 0.2720(6) 0.4761(3) 0.0191(13) Uani 1 1 d . . . . .
C4 C 0.6228(5) 0.2811(7) 0.3953(3) 0.0264(15) Uani 1 1 d . . . . .
H4 H 0.575030 0.232469 0.373421 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2869(5) 0.1556(8) 0.6129(3) 0.0282(17) Uani 1 1 d . . . . .
C10 C 0.4371(5) 0.2908(7) 0.4366(3) 0.0210(14) Uani 1 1 d . . . . .
C24 C 0.2035(5) 0.1342(10) 0.6440(3) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.3553(6) 0.0645(8) 0.6106(4) 0.0308(17) Uani 1 1 d . . . . .
H20 H 0.347958 -0.012462 0.627751 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2996(6) 0.2671(8) 0.5876(4) 0.0335(18) Uani 1 1 d . . . . .
H22 H 0.253847 0.329937 0.589435 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1870(5) 0.3312(8) 0.3081(3) 0.0276(16) Uani 1 1 d . . . . .
C19 C 0.4340(5) 0.0867(7) 0.5830(4) 0.0288(16) Uani 1 1 d . . . . .
H19 H 0.480380 0.024393 0.581710 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3778(5) 0.2886(7) 0.5597(3) 0.0288(16) Uani 1 1 d . . . . .
H23 H 0.384588 0.365218 0.542165 0.035 Uiso 1 1 calc R U . . .
C34 C 1.0705(8) 0.8645(10) 0.5547(4) 0.049(3) Uani 1 1 d . . . . .
H34A H 1.112282 0.869974 0.525021 0.074 Uiso 1 1 calc R U . . .
H34B H 1.109196 0.844334 0.591569 0.074 Uiso 1 1 calc R U . . .
H34C H 1.038434 0.942826 0.557863 0.074 Uiso 1 1 calc R U . . .
C33 C 0.9431(8) 0.7276(9) 0.5829(4) 0.048(2) Uani 1 1 d . . . . .
H33A H 0.905838 0.795197 0.595406 0.072 Uiso 1 1 calc R U . . .
H33B H 0.986547 0.695561 0.615862 0.072 Uiso 1 1 calc R U . . .
H33C H 0.899418 0.663131 0.566514 0.072 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
Cd2 O11 2.490(5) 1_455 ?
Cd2 O8 2.457(5) 4_465 ?
Cd2 O7 2.311(5) 4_465 ?
Cd2 O3 2.183(5) . ?
Cd2 O6 2.215(6) 4_565 ?
Cd2 O12 2.282(7) . ?
Cd2 C31 2.737(7) 4_465 ?
Cd1 O11 2.322(5) . ?
Cd1 O8 2.351(5) 3_766 ?
Cd1 O2 2.241(6) . ?
Cd1 O10 2.272(6) . ?
Cd1 O9 2.271(6) . ?
Cd1 O5 2.223(7) 3_666 ?
O11 H11A 0.8697 . ?
O11 H11B 0.8699 . ?
O8 C31 1.281(9) . ?
O7 C31 1.245(9) . ?
O3 C16 1.279(10) . ?
O2 C1 1.261(9) . ?
O1 C1 1.262(10) . ?
O10 H10A 0.8715 . ?
O10 H10B 0.8710 . ?
O9 C32 1.241(10) . ?
O6 C24 1.246(12) . ?
N1 C32 1.313(11) . ?
N1 C34 1.444(11) . ?
N1 C33 1.465(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(9) . ?
C27 C26 1.370(9) . ?
O12 H12A 0.8715 . ?
O12 H12B 0.8713 . ?
O4 C16 1.206(10) . ?
C28 C31 1.486(9) . ?
C28 C29 1.390(10) . ?
C13 C12 1.394(10) . ?
C13 C14 1.396(10) . ?
C13 C16 1.503(10) . ?
C18 C17 1.484(9) . ?
C18 C19 1.394(10) . ?
C18 C23 1.390(10) . ?
O5 C24 1.235(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.407(10) . ?
C6 C7 1.390(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(9) . ?
C25 C17 1.486(9) . ?
C25 C26 1.389(9) . ?
C25 C30 1.400(10) . ?
C17 C8 1.359(9) . ?
C26 H26 0.9500 . ?
C30 H30 0.9500 . ?
C2 C3 1.382(10) . ?
C2 C1 1.497(10) . ?
C2 C7 1.390(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(10) . ?
C15 H15 0.9500 . ?
C15 C10 1.402(10) . ?
C5 C8 1.492(9) . ?
C5 C4 1.389(11) . ?
C7 H7 0.9500 . ?
C32 H32 0.9500 . ?
C8 C10 1.472(9) . ?
C4 H4 0.9500 . ?
C21 C24 1.494(10) . ?
C21 C20 1.397(11) . ?
C21 C22 1.386(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(10) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
O11 Cd2 C31 79.06(18) 1_455 4_465 ?
O8 Cd2 O11 84.41(17) 4_465 1_455 ?
O8 Cd2 C31 27.90(19) 4_465 4_465 ?
O7 Cd2 O11 78.82(18) 4_465 1_455 ?
O7 Cd2 O8 54.73(17) 4_465 4_465 ?
O7 Cd2 C31 26.9(2) 4_465 4_465 ?
O3 Cd2 O11 84.26(19) . 1_455 ?
O3 Cd2 O8 111.4(2) . 4_465 ?
O3 Cd2 O7 158.9(2) . 4_465 ?
O3 Cd2 O6 97.0(3) . 4_565 ?
O3 Cd2 O12 90.9(3) . . ?
O3 Cd2 C31 136.8(2) . 4_465 ?
O6 Cd2 O11 161.2(3) 4_565 1_455 ?
O6 Cd2 O8 112.2(3) 4_565 4_465 ?
O6 Cd2 O7 103.1(2) 4_565 4_465 ?
O6 Cd2 O12 84.1(3) 4_565 . ?
O6 Cd2 C31 111.3(3) 4_565 4_465 ?
O12 Cd2 O11 77.1(3) . 1_455 ?
O12 Cd2 O8 149.5(3) . 4_465 ?
O12 Cd2 O7 97.5(3) . 4_465 ?
O12 Cd2 C31 123.0(3) . 4_465 ?
O11 Cd1 O8 87.81(18) . 3_766 ?
O2 Cd1 O11 89.8(2) . . ?
O2 Cd1 O8 172.9(2) . 3_766 ?
O2 Cd1 O10 95.1(2) . . ?
O2 Cd1 O9 90.9(2) . . ?
O10 Cd1 O11 90.9(2) . . ?
O10 Cd1 O8 91.6(2) . 3_766 ?
O9 Cd1 O11 173.7(2) . . ?
O9 Cd1 O8 92.1(2) . 3_766 ?
O9 Cd1 O10 82.9(2) . . ?
O5 Cd1 O11 97.0(3) 3_666 . ?
O5 Cd1 O8 86.7(3) 3_666 3_766 ?
O5 Cd1 O2 86.9(3) 3_666 . ?
O5 Cd1 O10 171.9(3) 3_666 . ?
O5 Cd1 O9 89.3(3) 3_666 . ?
Cd2 O11 H11A 112.3 1_655 . ?
Cd2 O11 H11B 103.4 1_655 . ?
Cd1 O11 Cd2 130.4(2) . 1_655 ?
Cd1 O11 H11A 91.2 . . ?
Cd1 O11 H11B 109.0 . . ?
H11A O11 H11B 109.5 . . ?
Cd1 O8 Cd2 107.98(19) 3_766 4_666 ?
C31 O8 Cd2 88.3(4) . 4_666 ?
C31 O8 Cd1 114.3(4) . 3_766 ?
C31 O7 Cd2 96.0(4) . 4_666 ?
C16 O3 Cd2 120.1(5) . . ?
C1 O2 Cd1 125.4(5) . . ?
Cd1 O10 H10A 109.4 . . ?
Cd1 O10 H10B 109.4 . . ?
H10A O10 H10B 104.5 . . ?
C32 O9 Cd1 116.9(5) . . ?
C24 O6 Cd2 113.5(6) . 4_566 ?
C32 N1 C34 121.2(8) . . ?
C32 N1 C33 119.8(8) . . ?
C34 N1 C33 119.0(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(6) . . ?
Cd2 O12 H12A 109.2 . . ?
Cd2 O12 H12B 109.3 . . ?
H12A O12 H12B 104.4 . . ?
C27 C28 C31 119.6(6) . . ?
C29 C28 C27 118.9(6) . . ?
C29 C28 C31 121.4(6) . . ?
O8 C31 Cd2 63.8(3) . 4_666 ?
O8 C31 C28 119.4(6) . . ?
O7 C31 Cd2 57.1(4) . 4_666 ?
O7 C31 O8 120.7(6) . . ?
O7 C31 C28 120.0(6) . . ?
C28 C31 Cd2 174.3(5) . 4_666 ?
C12 C13 C14 119.5(6) . . ?
C12 C13 C16 121.2(7) . . ?
C14 C13 C16 119.3(7) . . ?
C19 C18 C17 120.1(6) . . ?
C23 C18 C17 121.4(6) . . ?
C23 C18 C19 118.5(6) . . ?
C24 O5 Cd1 155.7(9) . 3_666 ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C26 C25 C17 121.1(6) . . ?
C26 C25 C30 118.3(6) . . ?
C30 C25 C17 120.6(6) . . ?
C18 C17 C25 116.2(6) . . ?
C8 C17 C18 123.2(6) . . ?
C8 C17 C25 120.6(6) . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C29 C30 C25 120.2(6) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 C7 119.3(7) . . ?
C7 C2 C1 120.6(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(7) . . ?
C15 C14 H14 120.2 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(7) . . ?
C10 C11 H11 119.2 . . ?
O2 C1 O1 124.8(7) . . ?
O2 C1 C2 116.9(7) . . ?
O1 C1 C2 118.2(7) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C10 122.2(7) . . ?
C10 C15 H15 118.9 . . ?
C6 C5 C8 121.5(6) . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 C8 119.7(6) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.5(7) . . ?
C2 C7 H7 119.7 . . ?
O9 C32 N1 123.5(8) . . ?
O9 C32 H32 118.2 . . ?
N1 C32 H32 118.2 . . ?
C17 C8 C5 122.8(6) . . ?
C17 C8 C10 123.9(6) . . ?
C10 C8 C5 113.3(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C20 C21 C24 120.2(8) . . ?
C22 C21 C24 120.8(8) . . ?
C22 C21 C20 118.9(7) . . ?
C11 C10 C15 117.3(6) . . ?
C11 C10 C8 121.2(6) . . ?
C15 C10 C8 121.2(6) . . ?
O6 C24 C21 118.1(8) . . ?
O5 C24 O6 123.4(8) . . ?
O5 C24 C21 118.5(9) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.7(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
O3 C16 C13 115.2(7) . . ?
O4 C16 O3 124.9(8) . . ?
O4 C16 C13 119.9(8) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(7) . . ?
C20 C19 H19 119.3 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
Cd2 O8 C31 O7 -5.5(7) 4_666 . . . ?
Cd2 O8 C31 C28 174.7(6) 4_666 . . . ?
Cd2 O7 C31 O8 5.9(7) 4_666 . . . ?
Cd2 O7 C31 C28 -174.3(5) 4_666 . . . ?
Cd2 O3 C16 O4 -21.4(12) . . . . ?
Cd2 O3 C16 C13 157.3(5) . . . . ?
Cd2 O6 C24 O5 -4.5(12) 4_566 . . . ?
Cd2 O6 C24 C21 174.4(5) 4_566 . . . ?
Cd1 O8 C31 Cd2 109.0(3) 3_766 . . 4_666 ?
Cd1 O8 C31 O7 103.5(7) 3_766 . . . ?
Cd1 O8 C31 C28 -76.3(7) 3_766 . . . ?
Cd1 O2 C1 O1 22.6(13) . . . . ?
Cd1 O2 C1 C2 -155.3(6) . . . . ?
Cd1 O9 C32 N1 179.8(7) . . . . ?
Cd1 O5 C24 O6 -69(2) 3_666 . . . ?
Cd1 O5 C24 C21 112.2(16) 3_666 . . . ?
C27 C28 C31 O8 144.6(7) . . . . ?
C27 C28 C31 O7 -35.3(10) . . . . ?
C27 C28 C29 C30 -0.6(11) . . . . ?
C28 C27 C26 C25 -1.4(11) . . . . ?
C28 C29 C30 C25 -3.1(12) . . . . ?
C31 C28 C29 C30 179.1(7) . . . . ?
C13 C12 C11 C10 -3.0(12) . . . . ?
C13 C14 C15 C10 -1.0(12) . . . . ?
C18 C17 C8 C5 170.3(7) . . . . ?
C18 C17 C8 C10 -12.4(11) . . . . ?
C6 C5 C8 C17 -50.2(10) . . . . ?
C6 C5 C8 C10 132.2(7) . . . . ?
C6 C5 C4 C3 0.6(11) . . . . ?
C29 C28 C31 O8 -35.1(10) . . . . ?
C29 C28 C31 O7 145.1(7) . . . . ?
C25 C17 C8 C5 -8.4(11) . . . . ?
C25 C17 C8 C10 168.9(7) . . . . ?
C17 C18 C19 C20 179.2(7) . . . . ?
C17 C18 C23 C22 -178.6(7) . . . . ?
C17 C25 C26 C27 178.9(6) . . . . ?
C17 C25 C30 C29 -176.6(7) . . . . ?
C17 C8 C10 C11 134.0(8) . . . . ?
C17 C8 C10 C15 -51.9(11) . . . . ?
C26 C27 C28 C31 -176.8(6) . . . . ?
C26 C27 C28 C29 2.8(11) . . . . ?
C26 C25 C17 C18 128.5(7) . . . . ?
C26 C25 C17 C8 -52.7(10) . . . . ?
C26 C25 C30 C29 4.5(11) . . . . ?
C30 C25 C17 C18 -50.3(9) . . . . ?
C30 C25 C17 C8 128.4(8) . . . . ?
C30 C25 C26 C27 -2.2(11) . . . . ?
C2 C3 C4 C5 -1.0(12) . . . . ?
C12 C13 C14 C15 -0.6(11) . . . . ?
C12 C13 C16 O3 -19.9(10) . . . . ?
C12 C13 C16 O4 159.0(8) . . . . ?
C12 C11 C10 C15 1.4(11) . . . . ?
C12 C11 C10 C8 175.7(7) . . . . ?
C3 C2 C1 O2 169.2(8) . . . . ?
C3 C2 C1 O1 -8.8(12) . . . . ?
C3 C2 C7 C6 -1.0(12) . . . . ?
C14 C13 C12 C11 2.5(11) . . . . ?
C14 C13 C16 O3 160.7(7) . . . . ?
C14 C13 C16 O4 -20.4(11) . . . . ?
C14 C15 C10 C11 0.6(11) . . . . ?
C14 C15 C10 C8 -173.7(7) . . . . ?
C1 C2 C3 C4 -174.3(8) . . . . ?
C1 C2 C7 C6 174.5(7) . . . . ?
C5 C6 C7 C2 0.7(12) . . . . ?
C5 C8 C10 C11 -48.4(10) . . . . ?
C5 C8 C10 C15 125.7(7) . . . . ?
C7 C6 C5 C8 -176.4(7) . . . . ?
C7 C6 C5 C4 -0.4(11) . . . . ?
C7 C2 C3 C4 1.2(12) . . . . ?
C7 C2 C1 O2 -6.2(12) . . . . ?
C7 C2 C1 O1 175.8(8) . . . . ?
C8 C5 C4 C3 176.6(7) . . . . ?
C4 C5 C8 C17 133.9(8) . . . . ?
C4 C5 C8 C10 -43.7(9) . . . . ?
C21 C20 C19 C18 -0.2(13) . . . . ?
C21 C22 C23 C18 -1.0(13) . . . . ?
C24 C21 C20 C19 -178.1(8) . . . . ?
C24 C21 C22 C23 178.7(8) . . . . ?
C20 C21 C24 O6 -7.9(12) . . . . ?
C20 C21 C24 O5 171.1(9) . . . . ?
C20 C21 C22 C23 0.8(13) . . . . ?
C22 C21 C24 O6 174.2(8) . . . . ?
C22 C21 C24 O5 -6.8(12) . . . . ?
C22 C21 C20 C19 -0.2(12) . . . . ?
C16 C13 C12 C11 -176.9(7) . . . . ?
C16 C13 C14 C15 178.8(7) . . . . ?
C19 C18 C17 C25 -47.5(10) . . . . ?
C19 C18 C17 C8 133.8(8) . . . . ?
C19 C18 C23 C22 0.5(12) . . . . ?
C23 C18 C17 C25 131.7(8) . . . . ?
C23 C18 C17 C8 -47.0(11) . . . . ?
C23 C18 C19 C20 0.1(12) . . . . ?
C34 N1 C32 O9 0.9(16) . . . . ?
C33 N1 C32 O9 178.8(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.057 0.250 331 67 ' '
2 0.500 0.026 0.750 331 67 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'



# start Validation Reply Form
_vrf_PLAT420_a_sq                
;
PROBLEM: D-H Bond Without Acceptor  O10      --H10B     .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom. 
;
# end Validation Reply Form
