# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cu_171001A_0m
_database_code_depnum_ccdc_archive 'CCDC 1866375'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H84 Cd3 N6 O18'
_chemical_formula_weight         1922.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3640(2)
_cell_length_b                   14.8268(3)
_cell_length_c                   17.2128(3)
_cell_angle_alpha                88.1000(10)
_cell_angle_beta                 82.4580(10)
_cell_angle_gamma                84.0750(10)
_cell_volume                     3362.40(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8227
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      57.06

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_F_000             978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.149
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9041
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.590
_diffrn_reflns_theta_max         58.209
_diffrn_reflns_theta_full        58.209
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             9041
_reflns_number_gt                7033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9041
_refine_ls_number_parameters     553
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.5000 0.5000 0.04251(11) Uani 1 2 d S . P . .
Cd2 Cd 0.82301(2) 0.59079(2) 0.65983(2) 0.04463(10) Uani 1 1 d . . . . .
C1 C 0.7112(3) 0.4753(2) 0.47202(19) 0.0470(9) Uani 1 1 d . . . . .
C2 C 0.7642(3) 0.4044(3) 0.4294(2) 0.0508(9) Uani 1 1 d . . . . .
H2 H 0.8260 0.3768 0.4450 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7288(3) 0.3733(2) 0.3648(2) 0.0492(9) Uani 1 1 d . . . . .
H3 H 0.7664 0.3244 0.3363 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6386(3) 0.4124(2) 0.3406(2) 0.0481(9) Uani 1 1 d . . . . .
C5 C 0.5836(3) 0.4820(3) 0.3850(2) 0.0510(9) Uani 1 1 d . . . . .
H5 H 0.5207 0.5082 0.3705 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6195(3) 0.5137(3) 0.4500(2) 0.0521(9) Uani 1 1 d . . . . .
H6 H 0.5813 0.5615 0.4795 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6042(3) 0.3823(2) 0.2676(2) 0.0459(8) Uani 1 1 d . . . . .
C8 C 0.6750(3) 0.3536(2) 0.20559(19) 0.0471(9) Uani 1 1 d . . . . .
H8 H 0.7451 0.3543 0.2099 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6464(3) 0.3237(2) 0.1371(2) 0.0468(9) Uani 1 1 d . . . . .
H9 H 0.6963 0.3051 0.0946 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5440(3) 0.3211(2) 0.13131(19) 0.0450(8) Uani 1 1 d . . . . .
C11 C 0.4706(3) 0.3513(2) 0.1926(2) 0.0501(9) Uani 1 1 d . . . . .
H11 H 0.4006 0.3505 0.1883 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5015(3) 0.3823(3) 0.2598(2) 0.0524(9) Uani 1 1 d . . . . .
H12 H 0.4518 0.4041 0.3013 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7520(3) 0.5133(3) 0.5391(2) 0.0479(9) Uani 1 1 d . . . . .
C14 C 0.5547(3) 0.2037(2) 0.0287(2) 0.0487(9) Uani 1 1 d . . . . .
C15 C 0.6264(3) 0.1369(2) 0.0536(2) 0.0531(9) Uani 1 1 d . . . . .
H15 H 0.6545 0.1426 0.1009 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6541(3) 0.0630(2) 0.0069(2) 0.0519(9) Uani 1 1 d . . . . .
H16 H 0.7015 0.0166 0.0237 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6172(3) 0.0521(2) -0.0634(2) 0.0499(9) Uani 1 1 d . . . . .
C18 C 0.5434(3) 0.1179(2) -0.0869(2) 0.0498(9) Uani 1 1 d . . . . .
H18 H 0.5148 0.1112 -0.1338 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5131(3) 0.1933(2) -0.0403(2) 0.0464(9) Uani 1 1 d . . . . .
C20 C 0.4419(3) 0.2722(2) -0.04843(19) 0.0426(8) Uani 1 1 d . . . . .
C21 C 0.4469(3) 0.3286(2) 0.0149(2) 0.0455(8) Uani 1 1 d . . . . .
C22 C 0.3926(3) 0.4142(2) 0.0208(2) 0.0497(9) Uani 1 1 d . . . . .
H22 H 0.3976 0.4531 0.0625 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3318(3) 0.4401(2) -0.0360(2) 0.0502(9) Uani 1 1 d . . . . .
H23 H 0.2945 0.4983 -0.0328 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3223(3) 0.3845(2) -0.09850(19) 0.0447(8) Uani 1 1 d . . . . .
C25 C 0.3789(3) 0.3005(2) -0.1044(2) 0.0479(9) Uani 1 1 d . . . . .
H25 H 0.3744 0.2623 -0.1468 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6528(3) -0.0281(2) -0.1133(2) 0.0526(9) Uani 1 1 d . . . . .
C27 C 0.6778(3) -0.1118(2) -0.0809(2) 0.0546(10) Uani 1 1 d . . . . .
H27 H 0.6705 -0.1190 -0.0255 0.066 Uiso 1 1 calc R U . . .
C28 C 0.7134(3) -0.1862(3) -0.1269(2) 0.0571(10) Uani 1 1 d . . . . .
H28 H 0.7310 -0.2431 -0.1028 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7232(3) -0.1780(2) -0.2067(2) 0.0544(9) Uani 1 1 d . . . . .
C30 C 0.6982(4) -0.0935(3) -0.2411(2) 0.0703(12) Uani 1 1 d . . . . .
H30 H 0.7060 -0.0864 -0.2966 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6622(4) -0.0201(3) -0.1944(2) 0.0693(12) Uani 1 1 d . . . . .
H31 H 0.6435 0.0368 -0.2182 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2537(3) 0.4138(2) -0.15817(19) 0.0451(8) Uani 1 1 d . . . . .
C33 C 0.2706(3) 0.3803(3) -0.2335(2) 0.0512(9) Uani 1 1 d . . . . .
H33 H 0.3291 0.3393 -0.2482 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2046(3) 0.4050(2) -0.2874(2) 0.0486(9) Uani 1 1 d . . . . .
H34 H 0.2173 0.3797 -0.3382 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1200(3) 0.4660(2) -0.2687(2) 0.0451(8) Uani 1 1 d . . . . .
C36 C 0.1040(3) 0.5032(3) -0.1948(2) 0.0502(9) Uani 1 1 d . . . . .
H36 H 0.0480 0.5471 -0.1814 0.060 Uiso 1 1 calc R U . . .
C37 C 0.1696(3) 0.4766(2) -0.1404(2) 0.0507(9) Uani 1 1 d . . . . .
H37 H 0.1568 0.5020 -0.0896 0.061 Uiso 1 1 calc R U . . .
C38 C 0.7621(3) -0.2594(3) -0.2569(2) 0.0550(10) Uani 1 1 d . . . . .
C39 C 0.0474(3) 0.4928(2) -0.3272(2) 0.0481(9) Uani 1 1 d . . . . .
C40 C 0.6022(5) 0.3757(5) 0.7892(4) 0.131(3) Uani 1 1 d . U . . .
H40A H 0.5385 0.4009 0.8190 0.197 Uiso 1 1 calc R U . . .
H40B H 0.6006 0.3104 0.7833 0.197 Uiso 1 1 calc R U . . .
H40C H 0.6106 0.4053 0.7373 0.197 Uiso 1 1 calc R U . . .
C41 C 0.6912(4) 0.3468(3) 0.9097(3) 0.0819(14) Uani 1 1 d . . . . .
H41A H 0.7534 0.3576 0.9309 0.123 Uiso 1 1 calc R U . . .
H41B H 0.6889 0.2814 0.9045 0.123 Uiso 1 1 calc R U . . .
H41C H 0.6321 0.3713 0.9453 0.123 Uiso 1 1 calc R U . . .
C42 C 0.7543(4) 0.4457(3) 0.7990(3) 0.0771(13) Uani 1 1 d . . . . .
C43 C 0.8361(3) 0.4669(3) 0.8468(3) 0.0693(12) Uani 1 1 d . . . . .
H43A H 0.8825 0.5050 0.8154 0.104 Uiso 1 1 calc R U . . .
H43B H 0.8739 0.4102 0.8618 0.104 Uiso 1 1 calc R U . . .
H43C H 0.8047 0.4991 0.8940 0.104 Uiso 1 1 calc R U . . .
C44 C -0.0553(5) 0.6551(4) 0.9754(4) 0.125(2) Uani 1 1 d . . . . .
H44A H -0.0876 0.6759 0.9292 0.188 Uiso 1 1 calc R U . . .
H44B H -0.1044 0.6645 1.0226 0.188 Uiso 1 1 calc R U . . .
H44C H -0.0318 0.5904 0.9708 0.188 Uiso 1 1 calc R U . . .
C45 C 0.0338(5) 0.7081(4) 0.9808(4) 0.1062(19) Uani 1 1 d . . . . .
C46 C 0.0982(7) 0.8529(6) 0.9993(8) 0.231(5) Uani 1 1 d . U . . .
H46A H 0.1588 0.8140 1.0103 0.346 Uiso 1 1 calc R U . . .
H46B H 0.0772 0.8955 1.0421 0.346 Uiso 1 1 calc R U . . .
H46C H 0.1135 0.8868 0.9500 0.346 Uiso 1 1 calc R U . . .
C47 C -0.0900(8) 0.8477(8) 1.0074(9) 0.267(6) Uani 1 1 d . U . . .
H47A H -0.1071 0.8784 0.9589 0.401 Uiso 1 1 calc R U . . .
H47B H -0.0899 0.8929 1.0478 0.401 Uiso 1 1 calc R U . . .
H47C H -0.1404 0.8055 1.0254 0.401 Uiso 1 1 calc R U . . .
N1 N 0.5147(2) 0.28527(18) 0.06230(16) 0.0465(7) Uani 1 1 d . . . . .
N2 N 0.6898(4) 0.3918(3) 0.8322(2) 0.0949(13) Uani 1 1 d . . . . .
N3 N 0.0145(5) 0.7956(5) 0.9923(5) 0.159(3) Uani 1 1 d . . . . .
O1 O 0.83872(18) 0.47913(17) 0.55687(13) 0.0503(6) Uani 1 1 d . . . . .
O2 O 0.70232(19) 0.57720(17) 0.57738(14) 0.0545(6) Uani 1 1 d . . . . .
O3 O 0.7828(2) -0.33296(19) -0.22308(16) 0.0672(8) Uani 1 1 d . . . . .
O4 O 0.7693(2) -0.25178(18) -0.32975(17) 0.0711(8) Uani 1 1 d . . . . .
O5 O 0.06309(18) 0.45378(17) -0.39163(13) 0.0509(6) Uani 1 1 d . . . . .
O6 O -0.02429(19) 0.55189(19) -0.30585(14) 0.0585(7) Uani 1 1 d . . . . .
O7 O 0.7454(2) 0.4777(2) 0.73211(16) 0.0708(8) Uani 1 1 d . . . . .
O8 O 0.9444(2) 0.64696(17) 0.54570(15) 0.0589(7) Uani 1 1 d . . . . .
H8A H 0.9095 0.6860 0.5074 0.088 Uiso 1 1 d R U . . .
H8B H 0.9994 0.6787 0.5628 0.088 Uiso 1 1 d R U . . .
O9 O 0.1192(3) 0.6732(3) 0.9758(2) 0.1092(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.207(2) 2_665 ?
Cd1 O5 2.207(2) 1_656 ?
Cd1 O1 2.294(2) 2_766 ?
Cd1 O1 2.294(2) . ?
Cd1 O8 2.355(2) . ?
Cd1 O8 2.355(2) 2_766 ?
Cd2 O6 2.213(2) 1_656 ?
Cd2 O7 2.306(3) . ?
Cd2 O2 2.311(2) . ?
Cd2 O3 2.317(3) 1_566 ?
Cd2 O4 2.376(3) 1_566 ?
Cd2 O1 2.439(2) . ?
Cd2 O8 2.553(3) . ?
Cd2 C38 2.679(4) 1_566 ?
C1 C2 1.381(5) . ?
C1 C6 1.389(5) . ?
C1 C13 1.491(5) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 C7 1.491(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.378(5) . ?
C7 C12 1.397(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(5) . ?
C10 N1 1.433(4) . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O2 1.252(4) . ?
C13 O1 1.286(4) . ?
C14 N1 1.384(4) . ?
C14 C19 1.396(5) . ?
C14 C15 1.402(5) . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(5) . ?
C17 C26 1.490(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.444(5) . ?
C20 C25 1.388(5) . ?
C20 C21 1.409(5) . ?
C21 N1 1.392(4) . ?
C21 C22 1.394(5) . ?
C22 C23 1.371(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 C32 1.490(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(5) . ?
C26 C31 1.387(5) . ?
C27 C28 1.385(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(6) . ?
C29 C38 1.516(5) . ?
C30 C31 1.383(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C32 C37 1.392(5) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 C39 1.506(5) . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 O3 1.242(5) . ?
C38 O4 1.247(5) . ?
C38 Cd2 2.679(4) 1_544 ?
C39 O5 1.251(4) . ?
C39 O6 1.255(4) . ?
C40 N2 1.508(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N2 1.473(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O7 1.246(6) . ?
C42 N2 1.300(6) . ?
C42 C43 1.514(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.506(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O9 1.197(7) . ?
C45 N3 1.313(8) . ?
C46 N3 1.491(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N3 1.520(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O3 Cd2 2.317(3) 1_544 ?
O4 Cd2 2.376(3) 1_544 ?
O5 Cd1 2.207(2) 1_454 ?
O6 Cd2 2.213(2) 1_454 ?
O8 H8A 0.9933 . ?
O8 H8B 0.9925 . ?

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
O5 Cd1 O5 180.0 2_665 1_656 ?
O5 Cd1 O1 91.29(9) 2_665 2_766 ?
O5 Cd1 O1 88.71(9) 1_656 2_766 ?
O5 Cd1 O1 88.71(9) 2_665 . ?
O5 Cd1 O1 91.29(9) 1_656 . ?
O1 Cd1 O1 180.0 2_766 . ?
O5 Cd1 O8 85.71(9) 2_665 . ?
O5 Cd1 O8 94.29(9) 1_656 . ?
O1 Cd1 O8 100.46(9) 2_766 . ?
O1 Cd1 O8 79.54(9) . . ?
O5 Cd1 O8 94.29(9) 2_665 2_766 ?
O5 Cd1 O8 85.71(9) 1_656 2_766 ?
O1 Cd1 O8 79.54(9) 2_766 2_766 ?
O1 Cd1 O8 100.46(9) . 2_766 ?
O8 Cd1 O8 180.0 . 2_766 ?
O6 Cd2 O7 95.74(11) 1_656 . ?
O6 Cd2 O2 150.28(9) 1_656 . ?
O7 Cd2 O2 84.12(10) . . ?
O6 Cd2 O3 87.83(10) 1_656 1_566 ?
O7 Cd2 O3 82.33(11) . 1_566 ?
O2 Cd2 O3 121.42(10) . 1_566 ?
O6 Cd2 O4 113.97(11) 1_656 1_566 ?
O7 Cd2 O4 124.81(11) . 1_566 ?
O2 Cd2 O4 89.54(10) . 1_566 ?
O3 Cd2 O4 55.31(10) 1_566 1_566 ?
O6 Cd2 O1 95.12(9) 1_656 . ?
O7 Cd2 O1 81.83(9) . . ?
O2 Cd2 O1 55.34(8) . . ?
O3 Cd2 O1 164.09(10) 1_566 . ?
O4 Cd2 O1 135.52(9) 1_566 . ?
O6 Cd2 O8 75.63(9) 1_656 . ?
O7 Cd2 O8 152.40(9) . . ?
O2 Cd2 O8 90.79(9) . . ?
O3 Cd2 O8 122.70(10) 1_566 . ?
O4 Cd2 O8 82.11(9) 1_566 . ?
O1 Cd2 O8 73.09(8) . . ?
O6 Cd2 C38 102.08(11) 1_656 1_566 ?
O7 Cd2 C38 104.15(12) . 1_566 ?
O2 Cd2 C38 106.78(10) . 1_566 ?
O3 Cd2 C38 27.58(11) 1_566 1_566 ?
O4 Cd2 C38 27.73(11) 1_566 1_566 ?
O1 Cd2 C38 161.01(10) . 1_566 ?
O8 Cd2 C38 103.29(11) . 1_566 ?
C2 C1 C6 119.1(3) . . ?
C2 C1 C13 121.3(3) . . ?
C6 C1 C13 119.6(3) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C7 120.5(3) . . ?
C5 C4 C7 121.3(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 C4 119.6(3) . . ?
C12 C7 C4 121.9(3) . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 N1 119.3(3) . . ?
C11 C10 N1 120.3(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O2 C13 O1 121.0(3) . . ?
O2 C13 C1 120.3(3) . . ?
O1 C13 C1 118.8(3) . . ?
N1 C14 C19 109.6(3) . . ?
N1 C14 C15 130.0(3) . . ?
C19 C14 C15 120.5(3) . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C15 C16 C17 123.9(3) . . ?
C15 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 C26 121.6(3) . . ?
C18 C17 C26 119.8(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 C20 132.4(3) . . ?
C14 C19 C20 106.6(3) . . ?
C25 C20 C21 119.6(3) . . ?
C25 C20 C19 133.5(3) . . ?
C21 C20 C19 106.9(3) . . ?
N1 C21 C22 130.4(3) . . ?
N1 C21 C20 108.5(3) . . ?
C22 C21 C20 121.1(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C22 C23 C24 122.8(3) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C32 119.8(3) . . ?
C23 C24 C32 121.6(3) . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 117.8(3) . . ?
C27 C26 C17 121.4(3) . . ?
C31 C26 C17 120.8(3) . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.1(3) . . ?
C28 C29 C38 120.2(4) . . ?
C30 C29 C38 120.7(4) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 121.2(4) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C33 C32 C37 117.1(3) . . ?
C33 C32 C24 121.8(3) . . ?
C37 C32 C24 121.0(3) . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 118.5(3) . . ?
C34 C35 C39 121.2(3) . . ?
C36 C35 C39 120.3(3) . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 121.7(3) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
O3 C38 O4 122.2(4) . . ?
O3 C38 C29 117.9(4) . . ?
O4 C38 C29 119.9(4) . . ?
O3 C38 Cd2 59.77(19) . 1_544 ?
O4 C38 Cd2 62.5(2) . 1_544 ?
C29 C38 Cd2 176.5(3) . 1_544 ?
O5 C39 O6 126.3(3) . . ?
O5 C39 C35 117.4(3) . . ?
O6 C39 C35 116.3(3) . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 N2 119.9(5) . . ?
O7 C42 C43 124.0(5) . . ?
N2 C42 C43 116.1(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 N3 120.2(7) . . ?
O9 C45 C44 122.5(6) . . ?
N3 C45 C44 117.3(6) . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C14 N1 C21 108.5(3) . . ?
C14 N1 C10 125.2(3) . . ?
C21 N1 C10 126.2(3) . . ?
C42 N2 C41 126.6(5) . . ?
C42 N2 C40 117.5(4) . . ?
C41 N2 C40 115.9(4) . . ?
C45 N3 C46 120.8(7) . . ?
C45 N3 C47 126.2(8) . . ?
C46 N3 C47 112.8(8) . . ?
C13 O1 Cd1 130.7(2) . . ?
C13 O1 Cd2 88.5(2) . . ?
Cd1 O1 Cd2 98.43(9) . . ?
C13 O2 Cd2 95.2(2) . . ?
C38 O3 Cd2 92.6(2) . 1_544 ?
C38 O4 Cd2 89.8(2) . 1_544 ?
C39 O5 Cd1 126.5(2) . 1_454 ?
C39 O6 Cd2 135.1(2) . 1_454 ?
C42 O7 Cd2 131.8(3) . . ?
Cd1 O8 Cd2 93.77(9) . . ?
Cd1 O8 H8A 113.3 . . ?
Cd2 O8 H8A 113.3 . . ?
Cd1 O8 H8B 113.2 . . ?
Cd2 O8 H8B 113.2 . . ?
H8A O8 H8B 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
C6 C1 C2 C3 1.7(6) . . . . ?
C13 C1 C2 C3 -176.2(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C2 C3 C4 C7 176.0(3) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C7 C4 C5 C6 -175.8(3) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
C13 C1 C6 C5 176.4(3) . . . . ?
C3 C4 C7 C8 -32.4(5) . . . . ?
C5 C4 C7 C8 145.5(4) . . . . ?
C3 C4 C7 C12 147.8(4) . . . . ?
C5 C4 C7 C12 -34.4(6) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
C4 C7 C8 C9 179.0(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C9 C10 C11 2.2(5) . . . . ?
C8 C9 C10 N1 -176.4(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
N1 C10 C11 C12 177.5(3) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C8 C7 C12 C11 2.3(6) . . . . ?
C4 C7 C12 C11 -177.8(3) . . . . ?
C2 C1 C13 O2 -179.4(3) . . . . ?
C6 C1 C13 O2 2.7(5) . . . . ?
C2 C1 C13 O1 0.4(5) . . . . ?
C6 C1 C13 O1 -177.5(3) . . . . ?
N1 C14 C15 C16 -178.4(4) . . . . ?
C19 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 C18 -3.1(6) . . . . ?
C15 C16 C17 C26 177.7(4) . . . . ?
C16 C17 C18 C19 2.4(6) . . . . ?
C26 C17 C18 C19 -178.5(3) . . . . ?
C17 C18 C19 C14 0.0(6) . . . . ?
C17 C18 C19 C20 178.8(4) . . . . ?
N1 C14 C19 C18 177.8(3) . . . . ?
C15 C14 C19 C18 -1.7(6) . . . . ?
N1 C14 C19 C20 -1.2(4) . . . . ?
C15 C14 C19 C20 179.2(4) . . . . ?
C18 C19 C20 C25 0.5(7) . . . . ?
C14 C19 C20 C25 179.4(4) . . . . ?
C18 C19 C20 C21 -176.7(4) . . . . ?
C14 C19 C20 C21 2.3(4) . . . . ?
C25 C20 C21 N1 179.9(3) . . . . ?
C19 C20 C21 N1 -2.5(4) . . . . ?
C25 C20 C21 C22 -2.6(6) . . . . ?
C19 C20 C21 C22 175.0(3) . . . . ?
N1 C21 C22 C23 178.8(4) . . . . ?
C20 C21 C22 C23 2.0(6) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C22 C23 C24 C32 178.5(4) . . . . ?
C23 C24 C25 C20 1.1(5) . . . . ?
C32 C24 C25 C20 -179.1(3) . . . . ?
C21 C20 C25 C24 1.0(5) . . . . ?
C19 C20 C25 C24 -175.9(4) . . . . ?
C16 C17 C26 C27 34.4(6) . . . . ?
C18 C17 C26 C27 -144.8(4) . . . . ?
C16 C17 C26 C31 -145.4(4) . . . . ?
C18 C17 C26 C31 35.5(6) . . . . ?
C31 C26 C27 C28 1.4(6) . . . . ?
C17 C26 C27 C28 -178.4(4) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C27 C28 C29 C38 180.0(4) . . . . ?
C28 C29 C30 C31 -1.3(7) . . . . ?
C38 C29 C30 C31 179.6(4) . . . . ?
C29 C30 C31 C26 1.8(7) . . . . ?
C27 C26 C31 C30 -1.8(7) . . . . ?
C17 C26 C31 C30 178.0(4) . . . . ?
C25 C24 C32 C33 -25.4(5) . . . . ?
C23 C24 C32 C33 154.3(4) . . . . ?
C25 C24 C32 C37 154.8(4) . . . . ?
C23 C24 C32 C37 -25.5(5) . . . . ?
C37 C32 C33 C34 -2.8(6) . . . . ?
C24 C32 C33 C34 177.4(4) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C33 C34 C35 C39 -179.7(3) . . . . ?
C34 C35 C36 C37 -2.6(6) . . . . ?
C39 C35 C36 C37 178.3(3) . . . . ?
C35 C36 C37 C32 1.2(6) . . . . ?
C33 C32 C37 C36 1.4(6) . . . . ?
C24 C32 C37 C36 -178.7(4) . . . . ?
C28 C29 C38 O3 1.2(6) . . . . ?
C30 C29 C38 O3 -179.8(4) . . . . ?
C28 C29 C38 O4 178.8(4) . . . . ?
C30 C29 C38 O4 -2.1(6) . . . . ?
C34 C35 C39 O5 4.2(5) . . . . ?
C36 C35 C39 O5 -176.7(3) . . . . ?
C34 C35 C39 O6 -176.7(3) . . . . ?
C36 C35 C39 O6 2.4(5) . . . . ?
C19 C14 N1 C21 -0.3(4) . . . . ?
C15 C14 N1 C21 179.2(4) . . . . ?
C19 C14 N1 C10 -176.3(3) . . . . ?
C15 C14 N1 C10 3.2(6) . . . . ?
C22 C21 N1 C14 -175.4(4) . . . . ?
C20 C21 N1 C14 1.7(4) . . . . ?
C22 C21 N1 C10 0.6(6) . . . . ?
C20 C21 N1 C10 177.7(3) . . . . ?
C9 C10 N1 C14 48.9(5) . . . . ?
C11 C10 N1 C14 -129.7(4) . . . . ?
C9 C10 N1 C21 -126.4(4) . . . . ?
C11 C10 N1 C21 55.0(5) . . . . ?
O7 C42 N2 C41 178.4(5) . . . . ?
C43 C42 N2 C41 -2.8(7) . . . . ?
O7 C42 N2 C40 -3.9(8) . . . . ?
C43 C42 N2 C40 174.9(5) . . . . ?
O9 C45 N3 C46 0.0(13) . . . . ?
C44 C45 N3 C46 179.3(8) . . . . ?
O9 C45 N3 C47 -173.8(9) . . . . ?
C44 C45 N3 C47 5.4(14) . . . . ?
O2 C13 O1 Cd1 -101.8(4) . . . . ?
C1 C13 O1 Cd1 78.4(4) . . . . ?
O2 C13 O1 Cd2 -2.0(3) . . . . ?
C1 C13 O1 Cd2 178.2(3) . . . . ?
O1 C13 O2 Cd2 2.1(4) . . . . ?
C1 C13 O2 Cd2 -178.1(3) . . . . ?
O4 C38 O3 Cd2 -0.5(4) . . . 1_544 ?
C29 C38 O3 Cd2 177.0(3) . . . 1_544 ?
O3 C38 O4 Cd2 0.5(4) . . . 1_544 ?
C29 C38 O4 Cd2 -177.0(3) . . . 1_544 ?
O6 C39 O5 Cd1 18.6(5) . . . 1_454 ?
C35 C39 O5 Cd1 -162.4(2) . . . 1_454 ?
O5 C39 O6 Cd2 22.3(6) . . . 1_454 ?
C35 C39 O6 Cd2 -156.8(2) . . . 1_454 ?
N2 C42 O7 Cd2 168.7(3) . . . . ?
C43 C42 O7 Cd2 -10.0(7) . . . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.064




# start Validation Reply Form
_vrf_PLAT602_cu_171001A_0m       
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Due to the serious disorder of solvent molecules in the crystal
lattice, the SQUEEZE/PLATON program has been applied to treat 
the contribution of the solvent molecules at the final refinement 
which also resulted in this alert.
;
_vrf_PLAT881_cu_171001A_0m       
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do ! 
RESPONSE: Due to the serious disorder of solvent molecules in the crystal
lattice, the SQUEEZE/PLATON program has been applied to treat 
the contribution of the solvent molecules at the final refinement 
which also resulted in this alert.
;
# end Validation Reply Form

