# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_PB-I
_database_code_depnum_ccdc_archive 'CCDC 1840407'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 Cd2 I2 N4 O8'
_chemical_formula_sum            'C44 H32 Cd2 I2 N4 O8'
_chemical_formula_weight         1223.33

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'
I I -0.3257 6.8362 '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                   9.1985(5)
_cell_length_b                   18.3882(8)
_cell_length_c                   18.6209(8)
_cell_angle_alpha                73.643(4)
_cell_angle_beta                 75.844(4)
_cell_angle_gamma                79.276(4)
_cell_volume                     2907.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7333
_cell_measurement_theta_min      4.9460
_cell_measurement_theta_max      74.0080

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    14.551
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19937
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.991
_diffrn_reflns_theta_max         74.435
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11479
_reflns_number_gt                8765
_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.
 
 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.
;

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11479
_refine_ls_number_parameters     541
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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 0.83330(4) 0.73467(2) -0.03342(2) 0.05063(9) Uani 1 1 d . . . . .
Cd2 Cd 0.22370(5) 0.30246(2) 0.43210(2) 0.06065(11) Uani 1 1 d . . . . .
I1 I 1.06128(4) 0.67976(2) -0.13942(2) 0.06609(11) Uani 1 1 d . . . . .
I2 I -0.05466(8) 0.32387(3) 0.39075(5) 0.1145(2) Uani 1 1 d . . . . .
O1 O 0.8171(6) 0.8651(3) -0.0498(3) 0.0891(15) Uani 1 1 d . . . . .
O2 O 0.9842(6) 0.7979(2) 0.0152(3) 0.0848(14) Uani 1 1 d . . . . .
O3 O 0.6424(5) 0.7074(2) 0.0814(3) 0.0760(12) Uani 1 1 d . . . . .
O4 O 0.8144(5) 0.6157(2) 0.0519(2) 0.0660(10) Uani 1 1 d . . . . .
O5 O 0.2685(6) 0.4340(2) 0.3795(3) 0.0913(16) Uani 1 1 d . . . . .
O6 O 0.4268(6) 0.3438(2) 0.3387(3) 0.0965(18) Uani 1 1 d . . . . .
O7 O 0.3003(6) 0.1800(2) 0.4076(3) 0.0778(12) Uani 1 1 d . . . . .
O8 O 0.3677(8) 0.1991(3) 0.5030(3) 0.112(2) Uani 1 1 d . U . . .
N1 N 0.0669(6) 0.8731(3) -0.3137(3) 0.0665(12) Uani 1 1 d . . . . .
N2 N 0.6410(5) 0.7623(3) -0.1028(3) 0.0584(10) Uani 1 1 d . . . . .
N3 N 0.1498(7) 0.3359(3) 0.5484(3) 0.0753(15) Uani 1 1 d . . . . .
N4 N -0.1140(5) 0.4564(3) 0.8884(3) 0.0566(10) Uani 1 1 d . . . . .
C1 C -0.0401(9) 1.0236(4) -0.4336(4) 0.0824(19) Uani 1 1 d . . . . .
H1 H -0.068513 1.040389 -0.387718 0.099 Uiso 1 1 calc R U . . .
C2 C 0.0112(9) 0.9238(4) -0.4969(4) 0.085(2) Uani 1 1 d . . . . .
H2 H 0.018630 0.871183 -0.495451 0.102 Uiso 1 1 calc R U . . .
C3 C -0.0279(7) 0.9463(4) -0.4303(4) 0.0682(15) Uani 1 1 d . . . . .
C4 C -0.0628(8) 0.8889(4) -0.3542(4) 0.0808(19) Uani 1 1 d . . . . .
H3A H -0.155572 0.909043 -0.322093 0.097 Uiso 1 1 calc R U . . .
H3B H -0.081155 0.840778 -0.362485 0.097 Uiso 1 1 calc R U . . .
C5 C 0.0535(8) 0.8986(4) -0.2522(4) 0.0742(17) Uani 1 1 d . . . . .
H5 H -0.036732 0.929486 -0.235916 0.089 Uiso 1 1 calc R U . . .
C6 C 0.1936(7) 0.8295(4) -0.3389(3) 0.0678(14) Uani 1 1 d . . . . .
H6 H 0.202162 0.812697 -0.383723 0.081 Uiso 1 1 calc R U . . .
C7 C 0.1664(8) 0.8815(4) -0.2116(4) 0.0748(16) Uani 1 1 d . . . . .
H7 H 0.155225 0.900722 -0.167991 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3109(7) 0.8089(4) -0.3001(3) 0.0637(13) Uani 1 1 d . . . . .
H8 H 0.399166 0.777239 -0.317214 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2980(7) 0.8355(3) -0.2353(3) 0.0609(13) Uani 1 1 d . . . . .
C10 C 0.4172(6) 0.8101(3) -0.1887(3) 0.0597(12) Uani 1 1 d . . . . .
C11 C 0.3831(7) 0.8009(4) -0.1109(4) 0.0713(16) Uani 1 1 d . . . . .
H11 H 0.281561 0.811296 -0.085339 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5666(7) 0.7922(4) -0.2235(3) 0.0677(14) Uani 1 1 d . . . . .
H12 H 0.594121 0.795480 -0.276862 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4965(7) 0.7766(4) -0.0702(4) 0.0706(15) Uani 1 1 d . . . . .
H13 H 0.470616 0.769767 -0.016319 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6754(7) 0.7692(4) -0.1779(3) 0.0681(15) Uani 1 1 d . . . . .
H14 H 0.778102 0.758028 -0.201453 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8863(9) 1.0029(4) -0.0367(5) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.807923 1.005444 -0.062778 0.113 Uiso 1 1 calc R U . . .
C16 C 1.0767(9) 0.9306(4) 0.0289(6) 0.095(3) Uani 1 1 d . . . . .
H16 H 1.131273 0.882844 0.048686 0.114 Uiso 1 1 calc R U . . .
C17 C 0.9620(7) 0.9330(3) -0.0070(4) 0.0697(16) Uani 1 1 d . . . . .
C18 C 0.9194(7) 0.8593(3) -0.0132(4) 0.0704(16) Uani 1 1 d . . . . .
C19 C 0.6970(6) 0.6389(3) 0.0941(3) 0.0551(11) Uani 1 1 d . . . . .
C20 C 0.6203(6) 0.5809(3) 0.1594(3) 0.0535(11) Uani 1 1 d . . . . .
C21 C 0.4875(9) 0.6022(3) 0.2067(5) 0.096(3) Uani 1 1 d . . . . .
H21 H 0.446335 0.654473 0.199114 0.115 Uiso 1 1 calc R U . . .
C22 C 0.6766(7) 0.5051(3) 0.1719(4) 0.0689(16) Uani 1 1 d . . . . .
H22 H 0.768465 0.489529 0.140434 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4147(9) 0.5480(4) 0.2647(5) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.325541 0.563588 0.297958 0.118 Uiso 1 1 calc R U . . .
C24 C 0.6019(7) 0.4507(3) 0.2297(4) 0.0693(16) Uani 1 1 d . . . . .
H24 H 0.643099 0.398339 0.237859 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4690(6) 0.4722(3) 0.2750(3) 0.0581(12) Uani 1 1 d . . . . .
C26 C 0.3832(7) 0.4128(3) 0.3349(3) 0.0660(14) Uani 1 1 d . . . . .
C27 C 0.3613(7) 0.1565(3) 0.4625(4) 0.0645(14) Uani 1 1 d . . . . .
C28 C 0.4351(7) 0.0751(3) 0.4825(3) 0.0624(13) Uani 1 1 d . . . . .
C29 C 0.4353(10) 0.0284(4) 0.4369(5) 0.092(2) Uani 1 1 d . . . . .
H29 H 0.391953 0.047628 0.392763 0.111 Uiso 1 1 calc R U . . .
C30 C 0.5010(11) 0.0473(4) 0.5447(5) 0.099(3) Uani 1 1 d . . . . .
H30 H 0.503195 0.080142 0.575625 0.118 Uiso 1 1 calc R U . . .
C31 C 0.1981(12) 0.2956(5) 0.6112(4) 0.114(4) Uani 1 1 d . . . . .
H31 H 0.267202 0.250527 0.609107 0.137 Uiso 1 1 calc R U . . .
C32 C 0.0590(11) 0.3972(4) 0.5524(4) 0.104(3) Uani 1 1 d . . . . .
H32 H 0.026327 0.427165 0.507253 0.125 Uiso 1 1 calc R U . . .
C33 C 0.1505(13) 0.3172(5) 0.6812(5) 0.122(4) Uani 1 1 d . . . . .
H33 H 0.187190 0.287303 0.725269 0.146 Uiso 1 1 calc R U . . .
C34 C 0.0056(10) 0.4223(4) 0.6187(4) 0.096(3) Uani 1 1 d . . . . .
H34 H -0.062726 0.467971 0.617981 0.116 Uiso 1 1 calc R U . . .
C35 C 0.0497(8) 0.3824(3) 0.6842(4) 0.0707(16) Uani 1 1 d . . . . .
C36 C -0.0065(8) 0.4067(3) 0.7569(3) 0.0677(15) Uani 1 1 d . . . . .
C37 C -0.0386(8) 0.3558(3) 0.8273(4) 0.0696(15) Uani 1 1 d . . . . .
H37 H -0.023706 0.302494 0.830959 0.083 Uiso 1 1 calc R U . . .
C38 C -0.0329(9) 0.4834(4) 0.7548(4) 0.0796(19) Uani 1 1 d . . . . .
H38 H -0.015280 0.520147 0.707108 0.096 Uiso 1 1 calc R U . . .
C39 C -0.0912(7) 0.3818(3) 0.8912(3) 0.0646(14) Uani 1 1 d . . . . .
H39 H -0.112529 0.346054 0.939294 0.078 Uiso 1 1 calc R U . . .
C40 C -0.0846(8) 0.5069(3) 0.8210(4) 0.0727(16) Uani 1 1 d . . . . .
H40 H -0.099749 0.559933 0.819046 0.087 Uiso 1 1 calc R U . . .
C41 C -0.1726(6) 0.4828(3) 0.9598(3) 0.0619(13) Uani 1 1 d . . . . .
H41A H -0.136855 0.532290 0.953093 0.074 Uiso 1 1 calc R U . . .
H41B H -0.132050 0.445366 1.002216 0.074 Uiso 1 1 calc R U . . .
C42 C -0.3420(6) 0.4920(3) 0.9802(3) 0.0539(11) Uani 1 1 d . . . . .
C43 C -0.4264(7) 0.5583(3) 0.9509(4) 0.0726(16) Uani 1 1 d . . . . .
H43 H -0.376807 0.599867 0.917335 0.087 Uiso 1 1 calc R U . . .
C44 C -0.4166(7) 0.4338(4) 1.0308(4) 0.0753(17) Uani 1 1 d . . . . .
H44 H -0.360301 0.387876 1.053359 0.090 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 O1 2.311(4) . ?
Cd1 O4 2.321(4) . ?
Cd1 N2 2.338(5) . ?
Cd1 O3 2.408(4) . ?
Cd1 O2 2.430(4) . ?
Cd1 C19 2.705(5) . ?
Cd1 C18 2.707(5) . ?
Cd1 I1 2.7609(5) . ?
Cd2 O6 2.300(4) . ?
Cd2 N3 2.325(5) . ?
Cd2 O7 2.369(4) . ?
Cd2 O8 2.370(5) . ?
Cd2 O5 2.412(4) . ?
Cd2 C26 2.699(6) . ?
Cd2 C27 2.712(5) . ?
Cd2 I2 2.7789(8) . ?
O1 C18 1.264(8) . ?
O2 C18 1.215(8) . ?
O3 C19 1.245(7) . ?
O4 C19 1.253(6) . ?
O5 C26 1.248(7) . ?
O6 C26 1.244(7) . ?
O7 C27 1.220(8) . ?
O8 C27 1.248(8) . ?
N1 C5 1.325(8) . ?
N1 C6 1.348(8) . ?
N1 C4 1.505(8) . ?
N2 C14 1.330(7) . ?
N2 C13 1.331(8) . ?
N3 C32 1.281(8) . ?
N3 C31 1.325(10) . ?
N4 C40 1.335(8) . ?
N4 C39 1.337(7) . ?
N4 C41 1.485(7) . ?
C1 C2 1.380(10) 2_574 ?
C1 C3 1.390(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.512(9) . ?
C4 H3A 0.9900 . ?
C4 H3B 0.9900 . ?
C5 C7 1.371(9) . ?
C5 H5 0.9500 . ?
C6 C8 1.381(8) . ?
C6 H6 0.9500 . ?
C7 C9 1.394(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.490(8) . ?
C10 C11 1.374(8) . ?
C10 C12 1.390(8) . ?
C11 C13 1.372(9) . ?
C11 H11 0.9500 . ?
C12 C14 1.400(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C17 1.378(10) . ?
C15 C16 1.382(8) 2_775 ?
C15 H15 0.9500 . ?
C16 C17 1.369(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.521(7) . ?
C19 C20 1.499(7) . ?
C20 C22 1.368(8) . ?
C20 C21 1.382(8) . ?
C21 C23 1.377(9) . ?
C21 H21 0.9500 . ?
C22 C24 1.386(8) . ?
C22 H22 0.9500 . ?
C23 C25 1.366(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.505(8) . ?
C27 C28 1.508(7) . ?
C28 C30 1.366(9) . ?
C28 C29 1.367(9) . ?
C29 C30 1.387(9) 2_656 ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.411(10) . ?
C31 H31 0.9500 . ?
C32 C34 1.384(9) . ?
C32 H32 0.9500 . ?
C33 C35 1.379(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.349(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.487(8) . ?
C36 C38 1.377(8) . ?
C36 C37 1.380(9) . ?
C37 C39 1.352(8) . ?
C37 H37 0.9500 . ?
C38 C40 1.368(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.499(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.366(8) . ?
C42 C44 1.376(9) . ?
C43 C44 1.390(9) 2_467 ?
C43 H43 0.9500 . ?
C44 H44 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
O1 Cd1 O4 147.10(18) . . ?
O1 Cd1 N2 86.46(17) . . ?
O4 Cd1 N2 108.93(16) . . ?
O1 Cd1 O3 98.47(17) . . ?
O4 Cd1 O3 54.90(13) . . ?
N2 Cd1 O3 87.91(17) . . ?
O1 Cd1 O2 54.43(16) . . ?
O4 Cd1 O2 105.28(16) . . ?
N2 Cd1 O2 140.89(16) . . ?
O3 Cd1 O2 96.72(18) . . ?
O1 Cd1 C19 124.10(18) . . ?
O4 Cd1 C19 27.53(15) . . ?
N2 Cd1 C19 98.50(17) . . ?
O3 Cd1 C19 27.40(15) . . ?
O2 Cd1 C19 103.25(17) . . ?
O1 Cd1 C18 27.76(19) . . ?
O4 Cd1 C18 127.94(19) . . ?
N2 Cd1 C18 114.22(19) . . ?
O3 Cd1 C18 98.60(17) . . ?
O2 Cd1 C18 26.67(19) . . ?
C19 Cd1 C18 116.21(18) . . ?
O1 Cd1 I1 113.06(15) . . ?
O4 Cd1 I1 94.01(9) . . ?
N2 Cd1 I1 97.70(11) . . ?
O3 Cd1 I1 148.20(10) . . ?
O2 Cd1 I1 98.27(13) . . ?
C19 Cd1 I1 121.14(11) . . ?
C18 Cd1 I1 107.29(13) . . ?
O6 Cd2 N3 124.3(2) . . ?
O6 Cd2 O7 87.77(16) . . ?
N3 Cd2 O7 129.33(17) . . ?
O6 Cd2 O8 95.1(2) . . ?
N3 Cd2 O8 82.31(18) . . ?
O7 Cd2 O8 54.08(16) . . ?
O6 Cd2 O5 54.85(14) . . ?
N3 Cd2 O5 84.75(18) . . ?
O7 Cd2 O5 141.50(16) . . ?
O8 Cd2 O5 129.7(2) . . ?
O6 Cd2 C26 27.35(15) . . ?
N3 Cd2 C26 106.3(2) . . ?
O7 Cd2 C26 114.45(17) . . ?
O8 Cd2 C26 115.1(2) . . ?
O5 Cd2 C26 27.54(15) . . ?
O6 Cd2 C27 92.38(17) . . ?
N3 Cd2 C27 106.21(18) . . ?
O7 Cd2 C27 26.71(17) . . ?
O8 Cd2 C27 27.39(19) . . ?
O5 Cd2 C27 143.83(18) . . ?
C26 Cd2 C27 118.85(18) . . ?
O6 Cd2 I2 117.90(17) . . ?
N3 Cd2 I2 100.26(16) . . ?
O7 Cd2 I2 95.43(12) . . ?
O8 Cd2 I2 135.19(18) . . ?
O5 Cd2 I2 94.86(15) . . ?
C26 Cd2 I2 107.11(14) . . ?
C27 Cd2 I2 116.05(14) . . ?
C18 O1 Cd1 93.8(4) . . ?
C18 O2 Cd1 89.5(4) . . ?
C19 O3 Cd1 89.7(3) . . ?
C19 O4 Cd1 93.6(3) . . ?
C26 O5 Cd2 89.1(4) . . ?
C26 O6 Cd2 94.5(4) . . ?
C27 O7 Cd2 92.5(4) . . ?
C27 O8 Cd2 91.7(4) . . ?
C5 N1 C6 120.9(5) . . ?
C5 N1 C4 120.3(6) . . ?
C6 N1 C4 118.7(6) . . ?
C14 N2 C13 118.1(5) . . ?
C14 N2 Cd1 120.0(4) . . ?
C13 N2 Cd1 121.7(4) . . ?
C32 N3 C31 117.6(6) . . ?
C32 N3 Cd2 118.7(5) . . ?
C31 N3 Cd2 123.8(4) . . ?
C40 N4 C39 119.5(5) . . ?
C40 N4 C41 120.3(5) . . ?
C39 N4 C41 120.2(5) . . ?
C2 C1 C3 120.5(7) 2_574 . ?
C2 C1 H1 119.8 2_574 . ?
C3 C1 H1 119.8 . . ?
C3 C2 C1 120.8(7) . 2_574 ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 2_574 . ?
C2 C3 C1 118.7(6) . . ?
C2 C3 C4 120.8(6) . . ?
C1 C3 C4 120.4(7) . . ?
N1 C4 C3 110.3(5) . . ?
N1 C4 H3A 109.6 . . ?
C3 C4 H3A 109.6 . . ?
N1 C4 H3B 109.6 . . ?
C3 C4 H3B 109.6 . . ?
H3A C4 H3B 108.1 . . ?
N1 C5 C7 121.7(6) . . ?
N1 C5 H5 119.2 . . ?
C7 C5 H5 119.2 . . ?
N1 C6 C8 120.6(6) . . ?
N1 C6 H6 119.7 . . ?
C8 C6 H6 119.7 . . ?
C5 C7 C9 119.0(6) . . ?
C5 C7 H7 120.5 . . ?
C9 C7 H7 120.5 . . ?
C6 C8 C9 119.0(6) . . ?
C6 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C7 C9 C8 118.9(6) . . ?
C7 C9 C10 120.4(5) . . ?
C8 C9 C10 120.5(5) . . ?
C11 C10 C12 118.3(5) . . ?
C11 C10 C9 121.7(5) . . ?
C12 C10 C9 120.0(5) . . ?
C13 C11 C10 119.6(6) . . ?
C13 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C12 C14 118.2(5) . . ?
C10 C12 H12 120.9 . . ?
C14 C12 H12 120.9 . . ?
N2 C13 C11 123.0(6) . . ?
N2 C13 H13 118.5 . . ?
C11 C13 H13 118.5 . . ?
N2 C14 C12 122.7(6) . . ?
N2 C14 H14 118.6 . . ?
C12 C14 H14 118.6 . . ?
C17 C15 C16 120.5(7) . 2_775 ?
C17 C15 H15 119.7 . . ?
C16 C15 H15 119.7 2_775 . ?
C17 C16 C15 120.5(7) . 2_775 ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 2_775 . ?
C16 C17 C15 118.9(5) . . ?
C16 C17 C18 120.0(6) . . ?
C15 C17 C18 121.1(6) . . ?
O2 C18 O1 122.3(5) . . ?
O2 C18 C17 120.5(6) . . ?
O1 C18 C17 117.3(6) . . ?
O2 C18 Cd1 63.8(3) . . ?
O1 C18 Cd1 58.4(3) . . ?
C17 C18 Cd1 175.5(5) . . ?
O3 C19 O4 121.7(5) . . ?
O3 C19 C20 120.6(5) . . ?
O4 C19 C20 117.7(5) . . ?
O3 C19 Cd1 62.9(3) . . ?
O4 C19 Cd1 58.9(3) . . ?
C20 C19 Cd1 174.0(4) . . ?
C22 C20 C21 118.3(5) . . ?
C22 C20 C19 120.9(5) . . ?
C21 C20 C19 120.8(5) . . ?
C23 C21 C20 120.4(6) . . ?
C23 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C22 C24 121.2(5) . . ?
C20 C22 H22 119.4 . . ?
C24 C22 H22 119.4 . . ?
C25 C23 C21 120.9(6) . . ?
C25 C23 H23 119.6 . . ?
C21 C23 H23 119.6 . . ?
C25 C24 C22 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C22 C24 H24 120.0 . . ?
C24 C25 C23 119.2(5) . . ?
C24 C25 C26 120.1(5) . . ?
C23 C25 C26 120.7(5) . . ?
O6 C26 O5 121.3(6) . . ?
O6 C26 C25 119.7(5) . . ?
O5 C26 C25 118.9(5) . . ?
O6 C26 Cd2 58.2(3) . . ?
O5 C26 Cd2 63.3(3) . . ?
C25 C26 Cd2 175.0(5) . . ?
O7 C27 O8 121.6(5) . . ?
O7 C27 C28 120.7(5) . . ?
O8 C27 C28 117.7(6) . . ?
O7 C27 Cd2 60.8(3) . . ?
O8 C27 Cd2 60.9(3) . . ?
C28 C27 Cd2 177.9(4) . . ?
C30 C28 C29 119.7(6) . . ?
C30 C28 C27 121.6(5) . . ?
C29 C28 C27 118.7(6) . . ?
C28 C29 C30 119.7(7) . 2_656 ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 2_656 . ?
C28 C30 C29 120.6(6) . 2_656 ?
C28 C30 H30 119.7 . . ?
C29 C30 H30 119.7 2_656 . ?
N3 C31 C33 122.4(7) . . ?
N3 C31 H31 118.8 . . ?
C33 C31 H31 118.8 . . ?
N3 C32 C34 123.8(7) . . ?
N3 C32 H32 118.1 . . ?
C34 C32 H32 118.1 . . ?
C35 C33 C31 118.7(7) . . ?
C35 C33 H33 120.6 . . ?
C31 C33 H33 120.6 . . ?
C35 C34 C32 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C32 C34 H34 119.7 . . ?
C34 C35 C33 116.8(6) . . ?
C34 C35 C36 122.3(5) . . ?
C33 C35 C36 120.8(6) . . ?
C38 C36 C37 117.5(6) . . ?
C38 C36 C35 119.3(6) . . ?
C37 C36 C35 123.1(5) . . ?
C39 C37 C36 120.1(5) . . ?
C39 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C40 C38 C36 120.2(6) . . ?
C40 C38 H38 119.9 . . ?
C36 C38 H38 119.9 . . ?
N4 C39 C37 121.7(6) . . ?
N4 C39 H39 119.1 . . ?
C37 C39 H39 119.1 . . ?
N4 C40 C38 120.9(6) . . ?
N4 C40 H40 119.6 . . ?
C38 C40 H40 119.6 . . ?
N4 C41 C42 111.9(4) . . ?
N4 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
N4 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C44 118.1(6) . . ?
C43 C42 C41 121.5(5) . . ?
C44 C42 C41 120.3(5) . . ?
C42 C43 C44 121.2(6) . 2_467 ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 2_467 . ?
C42 C44 C43 120.6(6) . 2_467 ?
C42 C44 H44 119.7 . . ?
C43 C44 H44 119.7 2_467 . ?

_refine_diff_density_max         1.068
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.097



