# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2122184'
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 Cd3 N7 O16'
_chemical_formula_sum            'C36 H46 Cd3 N7 O16'
_chemical_formula_weight         1170.00
_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/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                   13.3983(4)
_cell_length_b                   10.3191(3)
_cell_length_c                   16.2707(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.9880(10)
_cell_angle_gamma                90
_cell_volume                     2173.03(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.099
_cell_measurement_theta_min      2.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22224
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART APEX-II CCD'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
'There is -- just about -- another -NH2 position visible near C4. Modelling this would be overshooting the mark, since the residual peak associated with this potition is only of magnitude 1.'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3366
_reflns_number_total             3827
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+5.5364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9B-C16B \\sim O9B-C16A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O9B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.002 within
2A
Uanis(C18B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17B)
\\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15B) \\sim Ueq, Uanis(N3B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(N3B) \\sim Ueq, Uanis(C15B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C17A, C16A, N2A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2B, C16B, C17B, C18B, O9B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: N4(0.5) H4A(0.5) H4B(0.5) H3(0.5) H11(0.5) O8A(0.5) N1A(0.5)
 H1AA(0.5) H1AB(0.5) N2A(0.75) N3A(0.5) C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15A(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16A(0.75)
 H16A(0.75) C17A(0.75) H17A(0.75) H17B(0.75) H17C(0.75) C18A(0.75) H18A(0.75)
 H18B(0.75) H18C(0.75) O8B(0.5) N1B(0.5) N2B(0.25) N3B(0.5) C13B(0.5) H13B(0.5)
 C14B(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C15B(0.5) H15D(0.5) H15E(0.5)
 H15F(0.5) C16B(0.25) H16B(0.25) C17B(0.25) H17D(0.25) H17E(0.25) H17F(0.25)
 C18B(0.25) H18D(0.25) H18E(0.25) H18F(0.25)
6.a Rotating group:
 N4(H4A,H4B), N1A(H1AA,H1AB), N1B(H1BA,H1BB)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13A(H13A), C16A(H16A),
 C13B(H13B), C16B(H16B)
6.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C17A(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C17B(H17D,H17E,H17F),
 C18B(H18D,H18E,H18F)
;
_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 0.000000 0.000000 0.000000 0.03050(13) Uani 1 2 d S . P . .
Cd2 Cd 0.19381(2) 0.07890(3) -0.11044(2) 0.04046(13) Uani 1 1 d . . . . .
O1 O 0.2729(3) -0.0635(4) -0.0151(2) 0.0621(10) Uani 1 1 d . . . . .
O2 O 0.1372(3) -0.1308(4) 0.0269(3) 0.0591(9) Uani 1 1 d . . . . .
O3 O 0.5863(3) -0.4553(5) 0.2966(2) 0.0689(11) Uani 1 1 d . . . . .
O4 O 0.4584(3) -0.4730(5) 0.3591(2) 0.0707(12) Uani 1 1 d . . . . .
O5 O 0.1009(3) 0.2752(4) -0.1350(3) 0.0645(10) Uani 1 1 d . . . . .
O6 O 0.1032(2) 0.1736(3) -0.0156(2) 0.0479(8) Uani 1 1 d . . . . .
N4 N -0.0220(10) 0.4912(12) -0.1810(7) 0.083(3) Uani 0.5 1 d . . P A 1
H4A H -0.030356 0.573028 -0.199814 0.099 Uiso 0.5 1 d R U P A 1
H4B H 0.033558 0.457652 -0.194174 0.099 Uiso 0.5 1 d R U P A 1
C1 C 0.2316(3) -0.1266(5) 0.0334(3) 0.0441(11) Uani 1 1 d . . . . .
C2 C 0.3013(3) -0.2059(5) 0.1017(3) 0.0446(11) Uani 1 1 d . . . . .
C3 C 0.4079(4) -0.2078(7) 0.1127(4) 0.0674(17) Uani 1 1 d . . . . .
H3 H 0.437752 -0.158874 0.077301 0.081 Uiso 0.5 1 calc R U P B 2
C4 C 0.4692(4) -0.2832(7) 0.1768(4) 0.0708(19) Uani 1 1 d . . . . .
H4 H 0.540031 -0.286302 0.182681 0.085 Uiso 1 1 calc R U . . .
C5 C 0.4279(4) -0.3534(6) 0.2317(3) 0.0502(12) Uani 1 1 d . . . . .
C6 C 0.3205(4) -0.3523(7) 0.2197(4) 0.0693(18) Uani 1 1 d . . . . .
H6 H 0.290582 -0.400389 0.255320 0.083 Uiso 1 1 calc R U . . .
C7 C 0.2593(4) -0.2795(7) 0.1547(3) 0.0635(16) Uani 1 1 d . . . . .
H7 H 0.188018 -0.280425 0.146599 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4962(4) -0.4321(5) 0.3015(3) 0.0523(13) Uani 1 1 d . . . . .
C9 C 0.0805(4) 0.2720(5) -0.0640(4) 0.0527(12) Uani 1 1 d . . . . .
C10 C 0.0364(4) 0.3892(5) -0.0321(4) 0.0518(12) Uani 1 1 d . . . . .
C11 C -0.0055(4) 0.4922(5) -0.0871(4) 0.0573(13) Uani 1 1 d . . . . .
H11 H -0.009294 0.486881 -0.144841 0.069 Uiso 0.5 1 calc R U P A 2
C12 C -0.0408(4) 0.6013(5) -0.0540(4) 0.0557(13) Uani 1 1 d . . . . .
H12 H -0.068089 0.669665 -0.090118 0.067 Uiso 1 1 calc R U . . .
O8A O 0.2693(12) 0.0924(16) -0.2182(9) 0.082(4) Uani 0.5 1 d . . P C 1
N1A N 0.4571(9) -0.121(2) 0.0677(12) 0.172(10) Uani 0.5 1 d . . P D 1
H1AA H 0.510341 -0.160618 0.058496 0.207 Uiso 0.5 1 d R U P D 1
H1AB H 0.415853 -0.101124 0.018717 0.207 Uiso 0.5 1 d R U P D 1
N2A N 0.4000(8) 0.2806(11) 0.1028(6) 0.093(3) Uani 0.75 1 d . U P E 1
N3A N 0.246(2) 0.082(2) -0.3562(13) 0.068(5) Uani 0.5 1 d . . P C 1
C13A C 0.2389(16) 0.029(2) -0.2912(13) 0.080(5) Uani 0.5 1 d . . P C 1
H13A H 0.212283 -0.054085 -0.292854 0.095 Uiso 0.5 1 calc R U P C 1
C14A C 0.3088(17) 0.2024(16) -0.3548(11) 0.110(6) Uani 0.5 1 d . . P C 1
H14A H 0.264130 0.272449 -0.379979 0.165 Uiso 0.5 1 calc R U P C 1
H14B H 0.359043 0.187993 -0.386491 0.165 Uiso 0.5 1 calc R U P C 1
H14C H 0.343340 0.223872 -0.297048 0.165 Uiso 0.5 1 calc R U P C 1
C15A C 0.210(2) 0.020(3) -0.4387(17) 0.098(8) Uani 0.5 1 d . . P C 1
H15A H 0.265196 0.019109 -0.466668 0.147 Uiso 0.5 1 calc R U P C 1
H15B H 0.152756 0.068117 -0.472791 0.147 Uiso 0.5 1 calc R U P C 1
H15C H 0.189093 -0.066698 -0.431328 0.147 Uiso 0.5 1 calc R U P C 1
C16A C 0.3361(7) 0.2125(10) 0.0467(5) 0.078(2) Uani 0.75 1 d D U P E 1
H16A H 0.290127 0.160599 0.065975 0.094 Uiso 0.75 1 calc R U P E 1
C17A C 0.4014(14) 0.2828(19) 0.1882(9) 0.163(6) Uani 0.75 1 d . U P E 1
H17A H 0.338584 0.320962 0.194739 0.245 Uiso 0.75 1 calc R U P E 1
H17B H 0.459315 0.333025 0.219032 0.245 Uiso 0.75 1 calc R U P E 1
H17C H 0.407302 0.195861 0.209949 0.245 Uiso 0.75 1 calc R U P E 1
C18A C 0.4680(17) 0.369(2) 0.0823(13) 0.216(9) Uani 0.75 1 d . U P E 1
H18A H 0.498852 0.331805 0.040744 0.324 Uiso 0.75 1 calc R U P E 1
H18B H 0.520999 0.390563 0.132547 0.324 Uiso 0.75 1 calc R U P E 1
H18C H 0.430996 0.446278 0.059444 0.324 Uiso 0.75 1 calc R U P E 1
O8B O 0.3034(11) 0.0394(16) -0.1929(9) 0.080(4) Uani 0.5 1 d . . P C 2
N1B N 0.2683(10) -0.4369(18) 0.2664(10) 0.144(8) Uani 0.5 1 d . . P F 2
H1BA H 0.210312 -0.474088 0.236522 0.173 Uiso 1 1 d R U . . .
H1BB H 0.312262 -0.497787 0.292542 0.173 Uiso 1 1 d R U . . .
N2B N 0.433(3) 0.186(4) 0.103(2) 0.112(8) Uani 0.25 1 d . U P E 2
N3B N 0.263(2) 0.101(3) -0.3270(19) 0.099(8) Uani 0.5 1 d . U P C 2
C13B C 0.2952(15) 0.025(2) -0.2671(15) 0.082(6) Uani 0.5 1 d . . P C 2
H13B H 0.316135 -0.055988 -0.282146 0.099 Uiso 0.5 1 calc R U P C 2
C14B C 0.2207(17) 0.2252(16) -0.3042(15) 0.128(8) Uani 0.5 1 d . . P C 2
H14D H 0.147951 0.229553 -0.330979 0.191 Uiso 0.5 1 calc R U P C 2
H14E H 0.255082 0.296220 -0.323445 0.191 Uiso 0.5 1 calc R U P C 2
H14F H 0.231856 0.230145 -0.243622 0.191 Uiso 0.5 1 calc R U P C 2
C15B C 0.253(3) 0.075(3) -0.416(2) 0.136(12) Uani 0.5 1 d . U P C 2
H15D H 0.313464 0.106310 -0.431259 0.204 Uiso 0.5 1 calc R U P C 2
H15E H 0.192978 0.117392 -0.449962 0.204 Uiso 0.5 1 calc R U P C 2
H15F H 0.247142 -0.017055 -0.425925 0.204 Uiso 0.5 1 calc R U P C 2
C16B C 0.4061(16) 0.158(3) 0.0216(16) 0.081(7) Uani 0.25 1 d D U P E 2
H16B H 0.445200 0.097501 0.001572 0.097 Uiso 0.25 1 calc R U P E 2
C17B C 0.514(4) 0.126(6) 0.152(3) 0.172(16) Uani 0.25 1 d . U P E 2
H17D H 0.540895 0.064851 0.119040 0.259 Uiso 0.25 1 calc R U P E 2
H17E H 0.493758 0.081050 0.197159 0.259 Uiso 0.25 1 calc R U P E 2
H17F H 0.566506 0.188457 0.176674 0.259 Uiso 0.25 1 calc R U P E 2
C18B C 0.335(4) 0.295(6) 0.119(3) 0.149(16) Uani 0.25 1 d . U P E 2
H18D H 0.320645 0.358910 0.074495 0.223 Uiso 0.25 1 calc R U P E 2
H18E H 0.358493 0.337530 0.173071 0.223 Uiso 0.25 1 calc R U P E 2
H18F H 0.272954 0.247383 0.117641 0.223 Uiso 0.25 1 calc R U P E 2
O9B O 0.3300(3) 0.2097(5) -0.0321(3) 0.0753(12) Uani 1 1 d D 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 2.231(3) . y
Cd1 O2 2.231(3) 3 y
Cd1 O4 2.232(3) 2 y
Cd1 O4 2.232(3) 4 y
Cd1 O6 2.317(3) . y
Cd1 O6 2.317(3) 3 y
Cd2 O1 2.200(4) . y
Cd2 O3 2.205(4) 4 y
Cd2 O5 2.357(4) . y
Cd2 O6 2.404(3) . y
Cd2 O8A 2.244(14) . y
Cd2 O8B 2.268(14) . y
Cd2 O9B 2.360(4) . y
O1 C1 1.256(6) . ?
O2 C1 1.242(6) . ?
O3 C8 1.254(7) . ?
O4 C8 1.249(6) . ?
O5 C9 1.255(6) . ?
O6 C9 1.272(6) . ?
N4 H4A 0.8956 . ?
N4 H4B 0.8959 . ?
N4 C11 1.486(12) . ?
C1 C2 1.497(6) . ?
C2 C3 1.394(7) . ?
C2 C7 1.374(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
C3 N1A 1.420(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C5 C6 1.401(7) . ?
C5 C8 1.499(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(7) . ?
C7 H7 0.9300 . ?
C9 C10 1.497(8) . ?
C10 C11 1.408(7) . ?
C10 C12 1.391(8) 3_565 ?
C11 H11 0.9300 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9300 . ?
O8A C13A 1.32(3) . ?
N1A H1AA 0.8669 . ?
N1A H1AB 0.8695 . ?
N2A C16A 1.286(11) . ?
N2A C17A 1.384(17) . ?
N2A C18A 1.391(18) . ?
N3A C13A 1.22(4) . ?
N3A C14A 1.49(3) . ?
N3A C15A 1.45(3) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9300 . ?
C16A O9B 1.264(9) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
O8B C13B 1.19(3) . ?
N1B H1BA 0.8901 . ?
N1B H1BB 0.8901 . ?
N2B C16B 1.32(4) . ?
N2B C17B 1.32(5) . ?
N2B C18B 1.81(6) . ?
N3B C13B 1.24(4) . ?
N3B C14B 1.49(3) . ?
N3B C15B 1.45(4) . ?
C13B H13B 0.9300 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16B 0.9300 . ?
C16B O9B 1.273(13) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?

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 O2 180.0 . 3 y
O2 Cd1 O4 84.26(16) 3 4 y
O2 Cd1 O4 95.74(16) 3 2 y
O2 Cd1 O4 95.74(16) . 4 y
O2 Cd1 O4 84.26(16) . 2 y
O2 Cd1 O6 90.24(13) . . y
O2 Cd1 O6 89.76(13) . 3 y
O2 Cd1 O6 89.76(13) 3 . y
O2 Cd1 O6 90.24(13) 3 3 y
O4 Cd1 O4 180.0(3) 4 2 y
O4 Cd1 O6 88.96(15) 2 3 y
O4 Cd1 O6 91.04(15) 2 . y
O4 Cd1 O6 88.96(15) 4 . y
O4 Cd1 O6 91.04(15) 4 3 y
O6 Cd1 O6 180.00(10) . 3 y
O1 Cd2 O3 101.99(17) . 4 y
O1 Cd2 O5 146.17(15) . . y
O1 Cd2 O6 92.87(13) . . y
O1 Cd2 O8A 111.1(4) . . y
O1 Cd2 O8B 91.7(4) . . y
O1 Cd2 O9B 80.60(16) . . y
O3 Cd2 O5 99.11(16) 4 . y
O3 Cd2 O6 109.10(13) 4 . y
O3 Cd2 O8A 81.1(4) 4 . y
O3 Cd2 O8B 84.1(4) 4 . y
O3 Cd2 O9B 167.84(15) 4 . y
O5 Cd2 O6 55.06(12) . . y
O5 Cd2 O9B 84.31(16) . . y
O8A Cd2 O5 98.0(4) . . y
O8A Cd2 O6 151.8(4) . . y
O8A Cd2 O9B 86.8(4) . . y
O8B Cd2 O5 116.6(4) . . y
O8B Cd2 O6 164.7(5) . . y
O8B Cd2 O9B 83.9(4) . . y
O9B Cd2 O6 82.48(13) . . y
C1 O1 Cd2 125.3(3) . . ?
C1 O2 Cd1 139.9(4) . . ?
C8 O3 Cd2 122.4(3) . 4_656 ?
C8 O4 Cd1 140.4(4) . 2_545 ?
C9 O5 Cd2 93.0(3) . . ?
Cd1 O6 Cd2 99.82(12) . . ?
C9 O6 Cd1 129.1(3) . . ?
C9 O6 Cd2 90.4(3) . . ?
H4A N4 H4B 108.7 . . ?
C11 N4 H4A 108.5 . . ?
C11 N4 H4B 109.7 . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 O1 124.7(4) . . ?
O2 C1 C2 118.0(4) . . ?
C3 C2 C1 121.6(4) . . ?
C7 C2 C1 119.4(4) . . ?
C7 C2 C3 119.0(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 N1A 121.5(7) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 N1A 118.5(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 C8 120.6(4) . . ?
C6 C5 C8 120.9(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.5(5) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O3 C8 C5 117.6(4) . . ?
O4 C8 O3 124.6(5) . . ?
O4 C8 C5 117.7(5) . . ?
O5 C9 O6 121.1(5) . . ?
O5 C9 C10 119.8(5) . . ?
O6 C9 C10 118.9(5) . . ?
C11 C10 C9 121.2(5) . . ?
C12 C10 C9 119.2(5) 3_565 . ?
C12 C10 C11 119.5(5) 3_565 . ?
C10 C11 N4 125.2(7) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 N4 115.5(7) . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C10 C12 H12 119.4 3_565 . ?
C11 C12 C10 121.3(5) . 3_565 ?
C11 C12 H12 119.4 . . ?
C13A O8A Cd2 125.1(13) . . ?
C3 N1A H1AA 107.9 . . ?
C3 N1A H1AB 110.7 . . ?
H1AA N1A H1AB 108.1 . . ?
C16A N2A C17A 123.7(10) . . ?
C16A N2A C18A 123.1(12) . . ?
C17A N2A C18A 112.9(12) . . ?
C13A N3A C14A 122.1(19) . . ?
C13A N3A C15A 122(2) . . ?
C15A N3A C14A 115(2) . . ?
O8A C13A H13A 120.5 . . ?
N3A C13A O8A 119(2) . . ?
N3A C13A H13A 120.5 . . ?
N3A C14A H14A 109.5 . . ?
N3A C14A H14B 109.5 . . ?
N3A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N3A C15A H15A 109.5 . . ?
N3A C15A H15B 109.5 . . ?
N3A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N2A C16A H16A 116.9 . . ?
O9B C16A N2A 126.1(9) . . ?
O9B C16A H16A 116.9 . . ?
N2A C17A H17A 109.5 . . ?
N2A C17A H17B 109.5 . . ?
N2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2A C18A H18A 109.5 . . ?
N2A C18A H18B 109.5 . . ?
N2A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13B O8B Cd2 135.8(14) . . ?
H1BA N1B H1BB 109.5 . . ?
C16B N2B C17B 119(4) . . ?
C16B N2B C18B 105(3) . . ?
C17B N2B C18B 136(4) . . ?
C13B N3B C14B 115(3) . . ?
C13B N3B C15B 126(3) . . ?
C15B N3B C14B 118(2) . . ?
O8B C13B N3B 129(3) . . ?
O8B C13B H13B 115.3 . . ?
N3B C13B H13B 115.3 . . ?
N3B C14B H14D 109.5 . . ?
N3B C14B H14E 109.5 . . ?
N3B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N3B C15B H15D 109.5 . . ?
N3B C15B H15E 109.5 . . ?
N3B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N2B C16B H16B 117.6 . . ?
O9B C16B N2B 125(3) . . ?
O9B C16B H16B 117.6 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N2B C18B H18D 109.5 . . ?
N2B C18B H18E 109.5 . . ?
N2B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16A O9B Cd2 113.6(5) . . ?
C16B O9B Cd2 120.2(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1AB O1 0.87 1.89 2.557(12) 132.2 . yes
N1B H1BB O4 0.89 1.99 2.629(14) 127.2 . yes

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 O2 C1 O1 -41.5(8) . . . . ?
Cd1 O2 C1 C2 140.8(4) . . . . ?
Cd1 O4 C8 O3 42.7(10) 2_545 . . . ?
Cd1 O4 C8 C5 -139.5(5) 2_545 . . . ?
Cd1 O6 C9 O5 -96.5(6) . . . . ?
Cd1 O6 C9 C10 88.5(5) . . . . ?
Cd2 O1 C1 O2 10.1(8) . . . . ?
Cd2 O1 C1 C2 -172.2(3) . . . . ?
Cd2 O3 C8 O4 1.5(8) 4_656 . . . ?
Cd2 O3 C8 C5 -176.3(4) 4_656 . . . ?
Cd2 O5 C9 O6 -6.7(5) . . . . ?
Cd2 O5 C9 C10 168.3(4) . . . . ?
Cd2 O6 C9 O5 6.6(5) . . . . ?
Cd2 O6 C9 C10 -168.5(4) . . . . ?
Cd2 O8A C13A N3A 144(2) . . . . ?
Cd2 O8B C13B N3B 62(4) . . . . ?
O1 C1 C2 C3 1.4(8) . . . . ?
O1 C1 C2 C7 -178.1(5) . . . . ?
O2 C1 C2 C3 179.2(5) . . . . ?
O2 C1 C2 C7 -0.2(8) . . . . ?
O5 C9 C10 C11 15.2(8) . . . . ?
O5 C9 C10 C12 -162.1(5) . . . 3_565 ?
O6 C9 C10 C11 -169.7(5) . . . . ?
O6 C9 C10 C12 13.0(7) . . . 3_565 ?
N4 C11 C12 C10 175.7(7) . . . 3_565 ?
C1 C2 C3 C4 -179.8(6) . . . . ?
C1 C2 C3 N1A 9.0(15) . . . . ?
C1 C2 C7 C6 -178.7(6) . . . . ?
C2 C3 C4 C5 -2.0(11) . . . . ?
C3 C2 C7 C6 1.8(10) . . . . ?
C3 C4 C5 C6 2.8(11) . . . . ?
C3 C4 C5 C8 -178.8(6) . . . . ?
C4 C5 C6 C7 -1.3(10) . . . . ?
C4 C5 C8 O3 -15.7(9) . . . . ?
C4 C5 C8 O4 166.3(6) . . . . ?
C5 C6 C7 C2 -1.0(11) . . . . ?
C6 C5 C8 O3 162.7(6) . . . . ?
C6 C5 C8 O4 -15.4(8) . . . . ?
C7 C2 C3 C4 -0.3(10) . . . . ?
C7 C2 C3 N1A -171.6(13) . . . . ?
C8 C5 C6 C7 -179.7(6) . . . . ?
C9 C10 C11 N4 7.4(10) . . . . ?
C9 C10 C11 C12 -176.9(5) . . . . ?
C10 C11 C12 C10 -0.4(9) . . . 3_565 ?
C12 C10 C11 N4 -175.3(7) 3_565 . . . ?
C12 C10 C11 C12 0.4(9) 3_565 . . . ?
N1A C3 C4 C5 169.5(13) . . . . ?
N2A C16A O9B Cd2 -176.6(10) . . . . ?
C14A N3A C13A O8A 14(4) . . . . ?
C15A N3A C13A O8A -177(2) . . . . ?
C17A N2A C16A O9B 178.1(14) . . . . ?
C18A N2A C16A O9B 5(2) . . . . ?
N2B C16B O9B Cd2 -120(3) . . . . ?
C14B N3B C13B O8B -5(4) . . . . ?
C15B N3B C13B O8B -179(3) . . . . ?
C17B N2B C16B O9B -180(4) . . . . ?
C18B N2B C16B O9B 5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
