# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1497404'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cd-PDA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H22 Cd2 N5 O16'
_chemical_formula_weight         1197.55

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   17.235(3)
_cell_length_b                   15.1338(19)
_cell_length_c                   21.390(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.327(2)
_cell_angle_gamma                90.00
_cell_volume                     5264.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16320
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2372
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42410
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11952
_reflns_number_gt                9822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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     
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11952
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.602421(9) 0.416562(11) 0.292551(8) 0.01515(4) Uani 1 1 d . . .
Cd2 Cd 0.732339(9) 0.175465(11) 0.266452(8) 0.01528(4) Uani 1 1 d . . .
O10 O 0.66665(9) 0.04222(11) 0.24236(8) 0.0168(4) Uani 1 1 d . . .
O20 O 0.72779(10) -0.34000(11) 0.33793(9) 0.0212(4) Uani 1 1 d . . .
C6 C 0.56782(15) -0.1451(2) 0.64664(13) 0.0270(6) Uani 1 1 d . . .
H6A H 0.5318 -0.1913 0.6494 0.032 Uiso 1 1 calc R . .
O1 O 0.46879(10) -0.50908(11) 0.26513(9) 0.0211(4) Uani 1 1 d . . .
O3 O 0.67834(10) 0.26073(11) 0.32708(8) 0.0197(4) Uani 1 1 d . . .
O9 O 0.52792(11) 0.32549(12) 0.20557(10) 0.0246(4) Uani 1 1 d . . .
O13 O 0.72653(11) -0.21603(11) 0.28389(9) 0.0223(4) Uani 1 1 d . . .
O4 O 0.59465(10) 0.32410(11) 0.37206(9) 0.0206(4) Uani 1 1 d . . .
O2 O 0.56933(10) -0.44964(11) 0.23746(9) 0.0197(4) Uani 1 1 d . . .
O11 O 0.59291(10) 0.15854(11) 0.19651(9) 0.0219(4) Uani 1 1 d . . .
O12 O 0.85368(10) 0.13521(12) 0.33400(9) 0.0231(4) Uani 1 1 d . . .
C17 C 0.19993(15) -0.07835(16) 0.05520(13) 0.0208(5) Uani 1 1 d . . .
H17A H 0.2349 -0.0633 0.0306 0.025 Uiso 1 1 calc R . .
O7 O 0.65920(12) 0.51303(12) 0.38004(9) 0.0269(4) Uani 1 1 d . . .
C20 C 0.69907(14) -0.20545(16) 0.38498(11) 0.0159(5) Uani 1 1 d . . .
O5 O 1.20536(11) 0.30480(13) 0.18397(10) 0.0282(4) Uani 1 1 d . . .
C23 C 0.66072(13) 0.02718(15) 0.43304(11) 0.0152(5) Uani 1 1 d . . .
C24 C 0.59876(13) 0.07656(15) 0.20754(11) 0.0157(5) Uani 1 1 d . . .
N1 N 0.64839(12) -0.04403(13) 0.52311(10) 0.0169(4) Uani 1 1 d . . .
C26 C 0.52447(13) 0.01978(16) 0.18320(11) 0.0156(5) Uani 1 1 d . . .
C27 C 0.68951(13) -0.11438(15) 0.37699(11) 0.0155(5) Uani 1 1 d . . .
H27A H 0.6945 -0.0861 0.3388 0.019 Uiso 1 1 calc R . .
C28 C 0.67251(13) -0.06578(16) 0.42590(11) 0.0157(5) Uani 1 1 d . . .
C29 C 0.62936(14) 0.19344(16) 0.47278(12) 0.0185(5) Uani 1 1 d . . .
H29A H 0.6174 0.2507 0.4853 0.022 Uiso 1 1 calc R . .
O6 O 0.38066(14) 0.43371(16) -0.04886(11) 0.0419(6) Uani 1 1 d . . .
C31 C 0.37571(14) 0.01230(16) 0.13204(12) 0.0175(5) Uani 1 1 d . . .
H31A H 0.3245 0.0398 0.1095 0.021 Uiso 1 1 calc R . .
C32 C 0.44827(13) -0.36436(15) 0.21869(11) 0.0149(5) Uani 1 1 d . . .
N2 N 0.31750(11) -0.13694(13) 0.14337(10) 0.0157(4) Uani 1 1 d . . .
C35 C 0.43820(13) -0.21053(15) 0.18945(11) 0.0148(5) Uani 1 1 d . . .
C36 C 0.52914(13) -0.07066(15) 0.19738(11) 0.0153(5) Uani 1 1 d . . .
H36A H 0.5811 -0.0986 0.2191 0.018 Uiso 1 1 d R . .
C37 C 0.64509(13) 0.18278(15) 0.41236(11) 0.0152(5) Uani 1 1 d . . .
C38 C 0.49763(13) -0.44587(15) 0.24190(11) 0.0152(5) Uani 1 1 d . . .
C39 C 0.63478(14) -0.06052(16) 0.58428(11) 0.0167(5) Uani 1 1 d . . .
C40 C 0.44839(14) 0.05885(16) 0.14908(12) 0.0177(5) Uani 1 1 d . . .
H40A H 0.4470 0.1195 0.1373 0.021 Uiso 1 1 calc R . .
C41 C 0.64629(13) 0.03883(16) 0.49362(11) 0.0160(5) Uani 1 1 d . . .
C42 C 0.36202(14) -0.36885(16) 0.19983(12) 0.0178(5) Uani 1 1 d . . .
H42A H 0.3370 -0.4230 0.2050 0.021 Uiso 1 1 calc R . .
C43 C 0.69215(14) -0.24649(16) 0.44186(12) 0.0180(5) Uani 1 1 d . . .
H43A H 0.6996 -0.3086 0.4468 0.022 Uiso 1 1 calc R . .
C44 C 0.38049(13) -0.07714(15) 0.14933(11) 0.0153(5) Uani 1 1 d . . .
C45 C 0.63971(13) 0.26014(16) 0.36825(12) 0.0167(5) Uani 1 1 d . . .
C46 C 0.31281(13) -0.29676(16) 0.17403(12) 0.0174(5) Uani 1 1 d . . .
H46A H 0.2546 -0.3007 0.1606 0.021 Uiso 1 1 calc R . .
C47 C 0.66118(14) 0.09932(16) 0.39338(11) 0.0161(5) Uani 1 1 d . . .
H47A H 0.6725 0.0915 0.3532 0.019 Uiso 1 1 calc R . .
C48 C 0.23176(13) -0.11740(16) 0.11744(12) 0.0166(5) Uani 1 1 d . . .
C49 C 0.45658(13) -0.11959(15) 0.17930(11) 0.0149(5) Uani 1 1 d . . .
C50 C 0.58025(14) -0.12723(17) 0.58705(12) 0.0206(5) Uani 1 1 d . . .
H50A H 0.5518 -0.1602 0.5485 0.025 Uiso 1 1 calc R . .
C51 C 0.63101(14) 0.12254(16) 0.51416(12) 0.0188(5) Uani 1 1 d . . .
H51A H 0.6220 0.1307 0.5553 0.023 Uiso 1 1 calc R . .
C52 C 0.48643(13) -0.28491(16) 0.21340(11) 0.0155(5) Uani 1 1 d . . .
H52A H 0.5446 -0.2815 0.2260 0.019 Uiso 1 1 calc R . .
C53 C 0.67481(14) -0.19900(16) 0.49059(12) 0.0187(5) Uani 1 1 d . . .
H53A H 0.6700 -0.2274 0.5288 0.022 Uiso 1 1 calc R . .
C54 C 0.76882(16) 0.4203(2) 0.47815(14) 0.0277(7) Uani 1 1 d . . .
C55 C 0.35174(13) -0.21790(15) 0.16839(11) 0.0150(5) Uani 1 1 d . . .
C56 C 0.11580(16) -0.06178(19) 0.02985(14) 0.0273(6) Uani 1 1 d . . .
H56A H 0.0930 -0.0350 -0.0125 0.033 Uiso 1 1 calc R . .
C57 C 0.66453(14) -0.10793(16) 0.48203(11) 0.0156(5) Uani 1 1 d . . .
C58 C 0.67553(14) -0.01123(16) 0.63976(12) 0.0184(5) Uani 1 1 d . . .
H58A H 0.7126 0.0340 0.6374 0.022 Uiso 1 1 calc R . .
N3 N 1.08117(14) 0.24208(16) 0.13975(12) 0.0290(5) Uani 1 1 d . . .
C60 C 0.71853(13) -0.25835(16) 0.33332(12) 0.0165(5) Uani 1 1 d . . .
C61 C 1.16301(16) 0.2391(2) 0.15912(13) 0.0273(6) Uani 1 1 d . . .
O8 O 0.71211(12) 0.42635(12) 0.25711(12) 0.0396(5) Uani 1 1 d . . .
C63 C 0.06531(16) -0.08396(19) 0.06571(16) 0.0311(7) Uani 1 1 d . . .
H63A H 0.0079 -0.0732 0.0477 0.037 Uiso 1 1 calc R . .
C64 C 0.60820(17) -0.0950(2) 0.70219(13) 0.0291(6) Uani 1 1 d . . .
H64A H 0.5990 -0.1066 0.7428 0.035 Uiso 1 1 calc R . .
C65 C 0.18161(14) -0.13841(17) 0.15452(13) 0.0216(5) Uani 1 1 d . . .
H65A H 0.2042 -0.1637 0.1974 0.026 Uiso 1 1 calc R . .
C66 C 0.4142(2) 0.5802(3) -0.08468(16) 0.0429(9) Uani 1 1 d . . .
C67 C 0.09785(15) -0.12171(19) 0.12768(15) 0.0279(6) Uani 1 1 d . . .
H67A H 0.0626 -0.1364 0.1522 0.033 Uiso 1 1 calc R . .
C68 C 0.66194(16) -0.02821(19) 0.69897(13) 0.0251(6) Uani 1 1 d . . .
H68A H 0.6893 0.0058 0.7373 0.030 Uiso 1 1 calc R . .
N4 N 0.38880(17) 0.5472(3) 0.01680(16) 0.0597(10) Uani 1 1 d . . .
C70 C 1.03902(16) 0.32460(19) 0.14695(15) 0.0285(6) Uani 1 1 d . . .
C71 C 1.0280(2) 0.1675(2) 0.10771(19) 0.0441(9) Uani 1 1 d . . .
C72 C 0.3929(2) 0.5162(3) -0.03682(18) 0.0581(12) Uani 1 1 d . . .
C73 C 0.4068(2) 0.6433(3) 0.03691(19) 0.0482(9) Uani 1 1 d . . .
C74 C 1.2026(2) 0.1534(2) 0.14906(18) 0.0425(8) Uani 1 1 d . . .
N100 N 0.8744(3) 0.3296(6) 0.4887(3) 0.215(3) Uani 1 1 d . . .
C83 C 0.8377(4) 0.2665(4) 0.5303(4) 0.110(3) Uani 1 1 d . . .
C84 C 0.36782(19) 0.4862(2) 0.06442(15) 0.0408(8) Uani 1 1 d . . .
C85 C 0.8263(6) 0.4024(6) 0.4707(2) 0.134(3) Uani 1 1 d . . .
O100 O 0.8744(4) 0.4796(9) 0.4365(5) 0.349(5) Uani 1 1 d . . .
C100 C 0.9510(5) 0.3088(9) 0.4759(5) 0.291(5) Uani 1 1 d . . .
O1W O 0.36551(12) 0.35299(16) 0.19245(11) 0.0391(5) 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 O4 2.2403(18) . ?
Cd1 O8 2.263(2) . ?
Cd1 O2 2.3171(17) 1_565 ?
Cd1 O7 2.3192(19) . ?
Cd1 O9 2.3299(18) . ?
Cd1 O1 2.4537(17) 1_565 ?
Cd1 C38 2.734(2) 1_565 ?
Cd2 O12 2.1982(17) . ?
Cd2 O13 2.2054(18) 2_655 ?
Cd2 O3 2.2387(17) . ?
Cd2 O10 2.2864(16) . ?
Cd2 O11 2.3872(17) . ?
Cd2 O20 2.5549(18) 2_655 ?
Cd2 C24 2.685(2) . ?
Cd2 C60 2.733(2) 2_655 ?
O10 C24 1.272(3) . ?
O20 C60 1.246(3) . ?
O20 Cd2 2.5549(18) 2_645 ?
C6 C64 1.386(4) . ?
C6 C50 1.387(4) . ?
O1 C38 1.254(3) . ?
O1 Cd1 2.4537(17) 1_545 ?
O3 C45 1.268(3) . ?
O13 C60 1.282(3) . ?
O13 Cd2 2.2054(17) 2_645 ?
O4 C45 1.260(3) . ?
O2 C38 1.272(3) . ?
O2 Cd1 2.3171(17) 1_545 ?
O11 C24 1.261(3) . ?
C17 C56 1.393(3) . ?
C17 C48 1.393(3) . ?
C20 C27 1.392(3) . ?
C20 C43 1.406(3) . ?
C20 C60 1.490(3) . ?
O5 C61 1.244(3) . ?
C23 C47 1.384(3) . ?
C23 C41 1.409(3) . ?
C23 C28 1.437(3) . ?
C24 C26 1.486(3) . ?
N1 C57 1.395(3) . ?
N1 C41 1.399(3) . ?
N1 C39 1.426(3) . ?
C26 C36 1.398(3) . ?
C26 C40 1.403(3) . ?
C27 C28 1.387(3) . ?
C28 C57 1.406(3) . ?
C29 C51 1.385(3) . ?
C29 C37 1.415(3) . ?
O6 C72 1.277(5) . ?
C31 C40 1.377(3) . ?
C31 C44 1.398(3) . ?
C32 C52 1.393(3) . ?
C32 C42 1.407(3) . ?
C32 C38 1.487(3) . ?
N2 C44 1.386(3) . ?
N2 C55 1.388(3) . ?
N2 C48 1.427(3) . ?
C35 C52 1.392(3) . ?
C35 C55 1.411(3) . ?
C35 C49 1.445(3) . ?
C36 C49 1.394(3) . ?
C37 C47 1.383(3) . ?
C37 C45 1.487(3) . ?
C38 Cd1 2.734(2) 1_545 ?
C39 C58 1.381(3) . ?
C39 C50 1.394(3) . ?
C41 C51 1.394(3) . ?
C42 C46 1.380(3) . ?
C43 C53 1.378(3) . ?
C44 C49 1.410(3) . ?
C46 C55 1.394(3) . ?
C48 C65 1.390(4) . ?
C53 C57 1.394(3) . ?
C54 C85 1.088(10) . ?
C56 C63 1.378(4) . ?
C58 C68 1.386(4) . ?
N3 C61 1.333(3) . ?
N3 C71 1.473(4) . ?
N3 C70 1.478(4) . ?
C60 Cd2 2.733(2) 2_645 ?
C61 C74 1.514(4) . ?
C63 C67 1.380(4) . ?
C64 C68 1.389(4) . ?
C65 C67 1.389(3) . ?
C66 C72 1.540(5) . ?
N4 C72 1.263(5) . ?
N4 C84 1.504(5) . ?
N4 C73 1.519(5) . ?
N100 C85 1.354(10) . ?
N100 C100 1.468(10) . ?
N100 C83 1.574(11) . ?
C85 O100 1.730(12) . ?

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
O4 Cd1 O8 124.18(7) . . ?
O4 Cd1 O2 149.93(6) . 1_565 ?
O8 Cd1 O2 82.22(7) . 1_565 ?
O4 Cd1 O7 84.03(7) . . ?
O8 Cd1 O7 93.03(8) . . ?
O2 Cd1 O7 80.06(6) 1_565 . ?
O4 Cd1 O9 94.65(7) . . ?
O8 Cd1 O9 94.13(8) . . ?
O2 Cd1 O9 97.64(6) 1_565 . ?
O7 Cd1 O9 172.11(7) . . ?
O4 Cd1 O1 100.41(6) . 1_565 ?
O8 Cd1 O1 135.41(7) . 1_565 ?
O2 Cd1 O1 54.83(6) 1_565 1_565 ?
O7 Cd1 O1 90.93(6) . 1_565 ?
O9 Cd1 O1 81.65(6) . 1_565 ?
O4 Cd1 C38 125.37(7) . 1_565 ?
O8 Cd1 C38 109.45(7) . 1_565 ?
O2 Cd1 C38 27.61(6) 1_565 1_565 ?
O7 Cd1 C38 83.53(7) . 1_565 ?
O9 Cd1 C38 90.96(7) . 1_565 ?
O1 Cd1 C38 27.29(6) 1_565 1_565 ?
O12 Cd2 O13 97.91(7) . 2_655 ?
O12 Cd2 O3 105.45(6) . . ?
O13 Cd2 O3 96.67(6) 2_655 . ?
O12 Cd2 O10 101.31(6) . . ?
O13 Cd2 O10 139.63(6) 2_655 . ?
O3 Cd2 O10 111.66(6) . . ?
O12 Cd2 O11 157.45(7) . . ?
O13 Cd2 O11 101.15(6) 2_655 . ?
O3 Cd2 O11 84.24(6) . . ?
O10 Cd2 O11 56.18(6) . . ?
O12 Cd2 O20 94.39(6) . 2_655 ?
O13 Cd2 O20 54.45(6) 2_655 2_655 ?
O3 Cd2 O20 147.42(6) . 2_655 ?
O10 Cd2 O20 88.77(6) . 2_655 ?
O11 Cd2 O20 87.05(6) . 2_655 ?
O12 Cd2 C24 129.45(7) . . ?
O13 Cd2 C24 123.38(7) 2_655 . ?
O3 Cd2 C24 97.87(7) . . ?
O10 Cd2 C24 28.21(6) . . ?
O11 Cd2 C24 28.00(6) . . ?
O20 Cd2 C24 88.60(6) 2_655 . ?
O12 Cd2 C60 98.14(7) . 2_655 ?
O13 Cd2 C60 27.53(7) 2_655 2_655 ?
O3 Cd2 C60 122.46(7) . 2_655 ?
O10 Cd2 C60 113.92(7) . 2_655 ?
O11 Cd2 C60 93.31(7) . 2_655 ?
O20 Cd2 C60 26.98(6) 2_655 2_655 ?
C24 Cd2 C60 106.08(7) . 2_655 ?
C24 O10 Cd2 93.59(13) . . ?
C60 O20 Cd2 84.52(14) . 2_645 ?
C64 C6 C50 119.7(3) . . ?
C38 O1 Cd1 88.90(13) . 1_545 ?
C45 O3 Cd2 144.38(16) . . ?
C60 O13 Cd2 99.81(14) . 2_645 ?
C45 O4 Cd1 103.75(15) . . ?
C38 O2 Cd1 94.76(14) . 1_545 ?
C24 O11 Cd2 89.24(13) . . ?
C56 C17 C48 118.6(3) . . ?
C27 C20 C43 120.2(2) . . ?
C27 C20 C60 119.2(2) . . ?
C43 C20 C60 120.6(2) . . ?
C47 C23 C41 120.2(2) . . ?
C47 C23 C28 132.7(2) . . ?
C41 C23 C28 107.1(2) . . ?
O11 C24 O10 120.9(2) . . ?
O11 C24 C26 119.8(2) . . ?
O10 C24 C26 119.2(2) . . ?
O11 C24 Cd2 62.76(12) . . ?
O10 C24 Cd2 58.20(11) . . ?
C26 C24 Cd2 172.99(17) . . ?
C57 N1 C41 108.55(19) . . ?
C57 N1 C39 125.8(2) . . ?
C41 N1 C39 125.7(2) . . ?
C36 C26 C40 120.1(2) . . ?
C36 C26 C24 120.6(2) . . ?
C40 C26 C24 119.2(2) . . ?
C28 C27 C20 118.6(2) . . ?
C27 C28 C57 120.6(2) . . ?
C27 C28 C23 132.2(2) . . ?
C57 C28 C23 107.2(2) . . ?
C51 C29 C37 121.7(2) . . ?
C40 C31 C44 117.2(2) . . ?
C52 C32 C42 120.0(2) . . ?
C52 C32 C38 120.65(19) . . ?
C42 C32 C38 119.3(2) . . ?
C44 N2 C55 108.70(18) . . ?
C44 N2 C48 125.39(19) . . ?
C55 N2 C48 125.89(19) . . ?
C52 C35 C55 119.5(2) . . ?
C52 C35 C49 133.8(2) . . ?
C55 C35 C49 106.74(19) . . ?
C49 C36 C26 118.6(2) . . ?
C47 C37 C29 119.3(2) . . ?
C47 C37 C45 120.6(2) . . ?
C29 C37 C45 120.0(2) . . ?
O1 C38 O2 121.2(2) . . ?
O1 C38 C32 120.5(2) . . ?
O2 C38 C32 118.4(2) . . ?
O1 C38 Cd1 63.81(12) . 1_545 ?
O2 C38 Cd1 57.63(11) . 1_545 ?
C32 C38 Cd1 173.54(16) . 1_545 ?
C58 C39 C50 120.9(2) . . ?
C58 C39 N1 120.2(2) . . ?
C50 C39 N1 118.9(2) . . ?
C31 C40 C26 122.3(2) . . ?
C51 C41 N1 130.7(2) . . ?
C51 C41 C23 120.8(2) . . ?
N1 C41 C23 108.4(2) . . ?
C46 C42 C32 121.8(2) . . ?
C53 C43 C20 121.7(2) . . ?
N2 C44 C31 129.2(2) . . ?
N2 C44 C49 109.1(2) . . ?
C31 C44 C49 121.7(2) . . ?
O4 C45 O3 121.1(2) . . ?
O4 C45 C37 118.3(2) . . ?
O3 C45 C37 120.6(2) . . ?
C42 C46 C55 117.5(2) . . ?
C37 C47 C23 119.9(2) . . ?
C65 C48 C17 121.3(2) . . ?
C65 C48 N2 119.4(2) . . ?
C17 C48 N2 119.3(2) . . ?
C36 C49 C44 119.9(2) . . ?
C36 C49 C35 133.3(2) . . ?
C44 C49 C35 106.58(19) . . ?
C6 C50 C39 119.4(2) . . ?
C29 C51 C41 117.9(2) . . ?
C35 C52 C32 119.2(2) . . ?
C43 C53 C57 117.8(2) . . ?
N2 C55 C46 129.3(2) . . ?
N2 C55 C35 108.8(2) . . ?
C46 C55 C35 121.8(2) . . ?
C63 C56 C17 120.5(3) . . ?
C53 C57 N1 130.2(2) . . ?
C53 C57 C28 121.1(2) . . ?
N1 C57 C28 108.6(2) . . ?
C39 C58 C68 119.6(2) . . ?
C61 N3 C71 123.4(3) . . ?
C61 N3 C70 120.2(2) . . ?
C71 N3 C70 116.4(2) . . ?
O20 C60 O13 121.0(2) . . ?
O20 C60 C20 121.9(2) . . ?
O13 C60 C20 117.1(2) . . ?
O20 C60 Cd2 68.51(13) . 2_645 ?
O13 C60 Cd2 52.66(12) . 2_645 ?
C20 C60 Cd2 168.50(17) . 2_645 ?
O5 C61 N3 121.1(3) . . ?
O5 C61 C74 121.2(3) . . ?
N3 C61 C74 117.7(3) . . ?
C56 C63 C67 120.3(2) . . ?
C6 C64 C68 120.6(2) . . ?
C67 C65 C48 118.7(2) . . ?
C63 C67 C65 120.6(3) . . ?
C58 C68 C64 119.8(2) . . ?
C72 N4 C84 119.0(4) . . ?
C72 N4 C73 123.1(4) . . ?
C84 N4 C73 117.9(3) . . ?
N4 C72 O6 119.4(4) . . ?
N4 C72 C66 117.9(4) . . ?
O6 C72 C66 122.7(3) . . ?
C85 N100 C100 128.7(10) . . ?
C85 N100 C83 109.3(6) . . ?
C100 N100 C83 121.9(8) . . ?
C54 C85 N100 131.4(9) . . ?
C54 C85 O100 118.7(8) . . ?
N100 C85 O100 109.6(8) . . ?

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
O12 Cd2 O10 C24 176.44(14) . . . . ?
O13 Cd2 O10 C24 -66.68(17) 2_655 . . . ?
O3 Cd2 O10 C24 64.62(15) . . . . ?
O11 Cd2 O10 C24 -2.05(13) . . . . ?
O20 Cd2 O10 C24 -89.33(14) 2_655 . . . ?
C60 Cd2 O10 C24 -79.28(15) 2_655 . . . ?
O12 Cd2 O3 C45 -82.7(3) . . . . ?
O13 Cd2 O3 C45 177.1(3) 2_655 . . . ?
O10 Cd2 O3 C45 26.5(3) . . . . ?
O11 Cd2 O3 C45 76.5(3) . . . . ?
O20 Cd2 O3 C45 151.8(2) 2_655 . . . ?
C24 Cd2 O3 C45 52.0(3) . . . . ?
C60 Cd2 O3 C45 166.8(2) 2_655 . . . ?
O8 Cd1 O4 C45 -28.54(17) . . . . ?
O2 Cd1 O4 C45 -176.35(13) 1_565 . . . ?
O7 Cd1 O4 C45 -118.16(15) . . . . ?
O9 Cd1 O4 C45 69.65(15) . . . . ?
O1 Cd1 O4 C45 152.00(14) 1_565 . . . ?
C38 Cd1 O4 C45 164.15(13) 1_565 . . . ?
O12 Cd2 O11 C24 -1.8(3) . . . . ?
O13 Cd2 O11 C24 145.45(14) 2_655 . . . ?
O3 Cd2 O11 C24 -118.87(15) . . . . ?
O10 Cd2 O11 C24 2.07(13) . . . . ?
O20 Cd2 O11 C24 92.57(14) 2_655 . . . ?
C60 Cd2 O11 C24 118.82(15) 2_655 . . . ?
Cd2 O11 C24 O10 -3.6(2) . . . . ?
Cd2 O11 C24 C26 172.6(2) . . . . ?
Cd2 O10 C24 O11 3.8(2) . . . . ?
Cd2 O10 C24 C26 -172.43(19) . . . . ?
O12 Cd2 C24 O11 179.12(13) . . . . ?
O13 Cd2 C24 O11 -41.79(17) 2_655 . . . ?
O3 Cd2 C24 O11 61.59(15) . . . . ?
O10 Cd2 C24 O11 -176.4(2) . . . . ?
O20 Cd2 C24 O11 -86.35(14) 2_655 . . . ?
C60 Cd2 C24 O11 -65.54(15) 2_655 . . . ?
O12 Cd2 C24 O10 -4.52(18) . . . . ?
O13 Cd2 C24 O10 134.57(13) 2_655 . . . ?
O3 Cd2 C24 O10 -122.04(14) . . . . ?
O11 Cd2 C24 O10 176.4(2) . . . . ?
O20 Cd2 C24 O10 90.01(14) 2_655 . . . ?
C60 Cd2 C24 O10 110.82(14) 2_655 . . . ?
O12 Cd2 C24 C26 65.8(13) . . . . ?
O13 Cd2 C24 C26 -155.1(13) 2_655 . . . ?
O3 Cd2 C24 C26 -51.7(13) . . . . ?
O10 Cd2 C24 C26 70.4(13) . . . . ?
O11 Cd2 C24 C26 -113.3(14) . . . . ?
O20 Cd2 C24 C26 160.4(13) 2_655 . . . ?
C60 Cd2 C24 C26 -179(100) 2_655 . . . ?
O11 C24 C26 C36 -177.3(2) . . . . ?
O10 C24 C26 C36 -1.0(3) . . . . ?
Cd2 C24 C26 C36 -67.6(14) . . . . ?
O11 C24 C26 C40 -1.0(3) . . . . ?
O10 C24 C26 C40 175.2(2) . . . . ?
Cd2 C24 C26 C40 108.7(13) . . . . ?
C43 C20 C27 C28 -0.5(3) . . . . ?
C60 C20 C27 C28 -179.1(2) . . . . ?
C20 C27 C28 C57 -0.5(3) . . . . ?
C20 C27 C28 C23 178.9(2) . . . . ?
C47 C23 C28 C27 1.0(4) . . . . ?
C41 C23 C28 C27 -179.1(2) . . . . ?
C47 C23 C28 C57 -179.5(2) . . . . ?
C41 C23 C28 C57 0.3(2) . . . . ?
C40 C26 C36 C49 -2.6(3) . . . . ?
C24 C26 C36 C49 173.7(2) . . . . ?
C51 C29 C37 C47 1.1(3) . . . . ?
C51 C29 C37 C45 177.8(2) . . . . ?
Cd1 O1 C38 O2 5.6(2) 1_545 . . . ?
Cd1 O1 C38 C32 -174.48(19) 1_545 . . . ?
Cd1 O2 C38 O1 -6.0(2) 1_545 . . . ?
Cd1 O2 C38 C32 174.13(18) 1_545 . . . ?
C52 C32 C38 O1 158.9(2) . . . . ?
C42 C32 C38 O1 -23.3(3) . . . . ?
C52 C32 C38 O2 -21.2(3) . . . . ?
C42 C32 C38 O2 156.6(2) . . . . ?
C52 C32 C38 Cd1 29.0(16) . . . 1_545 ?
C42 C32 C38 Cd1 -153.3(14) . . . 1_545 ?
C57 N1 C39 C58 132.2(2) . . . . ?
C41 N1 C39 C58 -49.1(3) . . . . ?
C57 N1 C39 C50 -47.4(3) . . . . ?
C41 N1 C39 C50 131.3(2) . . . . ?
C44 C31 C40 C26 -0.9(4) . . . . ?
C36 C26 C40 C31 4.1(4) . . . . ?
C24 C26 C40 C31 -172.1(2) . . . . ?
C57 N1 C41 C51 178.6(2) . . . . ?
C39 N1 C41 C51 -0.3(4) . . . . ?
C57 N1 C41 C23 0.4(2) . . . . ?
C39 N1 C41 C23 -178.5(2) . . . . ?
C47 C23 C41 C51 1.0(3) . . . . ?
C28 C23 C41 C51 -178.8(2) . . . . ?
C47 C23 C41 N1 179.4(2) . . . . ?
C28 C23 C41 N1 -0.4(2) . . . . ?
C52 C32 C42 C46 1.9(4) . . . . ?
C38 C32 C42 C46 -175.9(2) . . . . ?
C27 C20 C43 C53 0.9(3) . . . . ?
C60 C20 C43 C53 179.5(2) . . . . ?
C55 N2 C44 C31 -178.7(2) . . . . ?
C48 N2 C44 C31 -0.3(4) . . . . ?
C55 N2 C44 C49 -0.7(3) . . . . ?
C48 N2 C44 C49 177.7(2) . . . . ?
C40 C31 C44 N2 174.0(2) . . . . ?
C40 C31 C44 C49 -3.7(4) . . . . ?
Cd1 O4 C45 O3 2.0(2) . . . . ?
Cd1 O4 C45 C37 -176.65(16) . . . . ?
Cd2 O3 C45 O4 -152.83(19) . . . . ?
Cd2 O3 C45 C37 25.8(4) . . . . ?
C47 C37 C45 O4 151.7(2) . . . . ?
C29 C37 C45 O4 -25.0(3) . . . . ?
C47 C37 C45 O3 -27.0(3) . . . . ?
C29 C37 C45 O3 156.3(2) . . . . ?
C32 C42 C46 C55 -1.3(4) . . . . ?
C29 C37 C47 C23 0.8(3) . . . . ?
C45 C37 C47 C23 -175.8(2) . . . . ?
C41 C23 C47 C37 -1.9(3) . . . . ?
C28 C23 C47 C37 177.9(2) . . . . ?
C56 C17 C48 C65 -1.1(4) . . . . ?
C56 C17 C48 N2 178.4(2) . . . . ?
C44 N2 C48 C65 -127.1(3) . . . . ?
C55 N2 C48 C65 51.0(3) . . . . ?
C44 N2 C48 C17 53.4(3) . . . . ?
C55 N2 C48 C17 -128.4(3) . . . . ?
C26 C36 C49 C44 -2.0(3) . . . . ?
C26 C36 C49 C35 -175.7(2) . . . . ?
N2 C44 C49 C36 -172.9(2) . . . . ?
C31 C44 C49 C36 5.3(4) . . . . ?
N2 C44 C49 C35 2.3(3) . . . . ?
C31 C44 C49 C35 -179.5(2) . . . . ?
C52 C35 C49 C36 -9.5(5) . . . . ?
C55 C35 C49 C36 171.3(3) . . . . ?
C52 C35 C49 C44 176.2(3) . . . . ?
C55 C35 C49 C44 -3.1(3) . . . . ?
C64 C6 C50 C39 1.5(4) . . . . ?
C58 C39 C50 C6 -1.0(4) . . . . ?
N1 C39 C50 C6 178.7(2) . . . . ?
C37 C29 C51 C41 -1.9(3) . . . . ?
N1 C41 C51 C29 -177.2(2) . . . . ?
C23 C41 C51 C29 0.9(3) . . . . ?
C55 C35 C52 C32 -2.7(3) . . . . ?
C49 C35 C52 C32 178.1(3) . . . . ?
C42 C32 C52 C35 0.1(4) . . . . ?
C38 C32 C52 C35 177.9(2) . . . . ?
C20 C43 C53 C57 -0.3(3) . . . . ?
C44 N2 C55 C46 178.6(2) . . . . ?
C48 N2 C55 C46 0.2(4) . . . . ?
C44 N2 C55 C35 -1.3(3) . . . . ?
C48 N2 C55 C35 -179.7(2) . . . . ?
C42 C46 C55 N2 178.7(2) . . . . ?
C42 C46 C55 C35 -1.4(4) . . . . ?
C52 C35 C55 N2 -176.7(2) . . . . ?
C49 C35 C55 N2 2.7(3) . . . . ?
C52 C35 C55 C46 3.4(4) . . . . ?
C49 C35 C55 C46 -177.2(2) . . . . ?
C48 C17 C56 C63 -0.2(4) . . . . ?
C43 C53 C57 N1 -178.6(2) . . . . ?
C43 C53 C57 C28 -0.7(3) . . . . ?
C41 N1 C57 C53 177.9(2) . . . . ?
C39 N1 C57 C53 -3.1(4) . . . . ?
C41 N1 C57 C28 -0.2(2) . . . . ?
C39 N1 C57 C28 178.7(2) . . . . ?
C27 C28 C57 C53 1.1(3) . . . . ?
C23 C28 C57 C53 -178.4(2) . . . . ?
C27 C28 C57 N1 179.4(2) . . . . ?
C23 C28 C57 N1 0.0(2) . . . . ?
C50 C39 C58 C68 -0.1(4) . . . . ?
N1 C39 C58 C68 -179.8(2) . . . . ?
Cd2 O20 C60 O13 4.5(2) 2_645 . . . ?
Cd2 O20 C60 C20 -174.6(2) 2_645 . . . ?
Cd2 O13 C60 O20 -5.2(2) 2_645 . . . ?
Cd2 O13 C60 C20 173.84(16) 2_645 . . . ?
C27 C20 C60 O20 180.0(2) . . . . ?
C43 C20 C60 O20 1.3(3) . . . . ?
C27 C20 C60 O13 0.9(3) . . . . ?
C43 C20 C60 O13 -177.8(2) . . . . ?
C27 C20 C60 Cd2 26.2(9) . . . 2_645 ?
C43 C20 C60 Cd2 -152.4(7) . . . 2_645 ?
C71 N3 C61 O5 177.5(3) . . . . ?
C70 N3 C61 O5 0.6(4) . . . . ?
C71 N3 C61 C74 -1.7(4) . . . . ?
C70 N3 C61 C74 -178.6(3) . . . . ?
C17 C56 C63 C67 1.0(4) . . . . ?
C50 C6 C64 C68 -1.0(4) . . . . ?
C17 C48 C65 C67 1.6(4) . . . . ?
N2 C48 C65 C67 -177.9(2) . . . . ?
C56 C63 C67 C65 -0.4(4) . . . . ?
C48 C65 C67 C63 -0.8(4) . . . . ?
C39 C58 C68 C64 0.6(4) . . . . ?
C6 C64 C68 C58 -0.1(4) . . . . ?
C84 N4 C72 O6 -1.3(5) . . . . ?
C73 N4 C72 O6 176.7(3) . . . . ?
C84 N4 C72 C66 179.8(3) . . . . ?
C73 N4 C72 C66 -2.2(5) . . . . ?
C100 N100 C85 C54 178.7(8) . . . . ?
C83 N100 C85 C54 -3.5(9) . . . . ?
C100 N100 C85 O100 -7.2(10) . . . . ?
C83 N100 C85 O100 170.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.125
