# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ydkr_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1582652'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H36 Cd3 N9 O18'
_chemical_formula_weight         1604.26

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           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   25.456(4)
_cell_length_b                   20.581(3)
_cell_length_c                   13.704(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7179.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3639
_cell_measurement_theta_min      2.456
_cell_measurement_theta_max      27.483

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3180
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_T_max  0.8323
_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            8193
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8193
_reflns_number_gt                5649
_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)+(0.1828P)²+51.5640P] 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         8193
_refine_ls_number_parameters     453
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1099
_refine_ls_wR_factor_ref         0.3314
_refine_ls_wR_factor_gt          0.2973
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.040
_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 -0.075690(17) 0.07371(2) -0.28132(3) 0.04093(13) Uani 1 1 d . . .
Cd2 Cd 0.39084(3) 0.2500 0.2500 0.04829(18) Uani 1 2 d S . .
C1 C 0.0902(3) 0.0970(3) -0.2739(4) 0.0386(12) Uani 1 1 d U . .
O5 O 0.3436(2) 0.0748(3) 0.2010(4) 0.0577(14) Uani 1 1 d . . .
C2 C 0.1798(3) 0.0676(3) -0.3052(5) 0.0448(14) Uani 1 1 d U . .
H2A H 0.2049 0.0423 -0.3397 0.054 Uiso 1 1 calc R . .
O1 O 0.0179(2) 0.0411(3) -0.3432(4) 0.0638(15) Uani 1 1 d . . .
C3 C 0.1069(2) 0.1401(3) -0.2049(4) 0.0391(13) Uani 1 1 d U . .
H3A H 0.0815 0.1642 -0.1692 0.047 Uiso 1 1 calc R . .
C4 C 0.1966(2) 0.1121(3) -0.2370(4) 0.0402(13) Uani 1 1 d U . .
N1 N 0.2513(2) 0.1235(3) -0.2263(4) 0.0446(14) Uani 1 1 d . . .
O2 O 0.00102(16) 0.1275(3) -0.2544(4) 0.0497(12) Uani 1 1 d . . .
N2 N -0.0302(2) -0.0663(3) -0.4179(4) 0.0529(16) Uani 1 1 d . . .
H2B H -0.0077 -0.0359 -0.4007 0.064 Uiso 1 1 calc R . .
C8 C -0.1061(3) -0.1208(4) -0.4428(5) 0.0577(15) Uani 1 1 d U . .
C5 C 0.1275(3) 0.0593(3) -0.3242(5) 0.0426(14) Uani 1 1 d U . .
H5A H 0.1164 0.0282 -0.3711 0.051 Uiso 1 1 calc R . .
C14 C -0.0185(3) -0.1235(3) -0.4644(5) 0.0539(17) Uani 1 1 d U . .
H14A H 0.0158 -0.1375 -0.4818 0.065 Uiso 1 1 calc R . .
C6 C 0.0326(3) 0.0869(3) -0.2914(5) 0.0422(15) Uani 1 1 d U . .
C9 C -0.0841(3) -0.0651(3) -0.4029(5) 0.0470(16) Uani 1 1 d U . .
N3 N -0.1107(2) -0.0157(3) -0.3628(5) 0.0525(15) Uani 1 1 d . . .
C7 C 0.1602(2) 0.1497(3) -0.1851(5) 0.0437(14) Uani 1 1 d U . .
H7A H 0.1713 0.1808 -0.1381 0.052 Uiso 1 1 calc R . .
C17 C 0.3556(3) 0.1192(4) 0.1422(5) 0.0567(18) Uani 1 1 d U . .
C15 C -0.0629(3) -0.1566(4) -0.4813(5) 0.0575(15) Uani 1 1 d U . .
C18 C 0.3260(3) 0.1266(4) 0.0481(5) 0.0513(14) Uani 1 1 d U . .
C11 C -0.1594(3) -0.1279(5) -0.4403(7) 0.0762(19) Uani 1 1 d U . .
H11A H -0.1761 -0.1651 -0.4672 0.091 Uiso 1 1 calc R . .
O3 O -0.1049(3) -0.2514(3) -0.5420(6) 0.104(2) Uani 1 1 d . . .
C12 C -0.1882(4) -0.0789(4) -0.3971(8) 0.083(2) Uani 1 1 d U . .
H12A H -0.2253 -0.0828 -0.3913 0.099 Uiso 1 1 calc R . .
C19 C 0.2810(3) 0.0859(4) 0.0308(6) 0.0559(16) Uani 1 1 d U . .
H19A H 0.2694 0.0568 0.0801 0.067 Uiso 1 1 calc R . .
C16 C -0.0651(4) -0.2195(4) -0.5271(6) 0.073(2) Uani 1 1 d U . .
H16A H -0.0327 -0.2380 -0.5475 0.088 Uiso 1 1 calc R . .
C13 C -0.1627(3) -0.0234(5) -0.3619(7) 0.076(2) Uani 1 1 d U . .
H13A H -0.1836 0.0107 -0.3360 0.092 Uiso 1 1 calc R . .
O6 O 0.40461(18) 0.1451(3) -0.5955(4) 0.0606(14) Uani 1 1 d . . .
O8 O 0.39463(17) 0.1561(3) 0.1558(3) 0.0572(14) Uani 1 1 d . . .
O7 O 0.3373(2) 0.2079(3) -0.6407(4) 0.0653(15) Uani 1 1 d . . .
C27 C 0.3331(2) 0.1577(3) -0.4879(5) 0.0458(13) Uani 1 1 d U . .
C20 C 0.2801(3) 0.1352(3) -0.3127(5) 0.0443(14) Uani 1 1 d U . .
C21 C 0.3288(2) 0.1073(3) -0.3310(5) 0.0452(14) Uani 1 1 d U . .
H21A H 0.3444 0.0803 -0.2830 0.054 Uiso 1 1 calc R . .
O9 O 0.4748(4) 0.2500 0.2500 0.125(5) Uani 1 2 d S . .
C22 C 0.3191(2) 0.1645(4) -0.1176(5) 0.0473(14) Uani 1 1 d U . .
H22A H 0.3324 0.1908 -0.1689 0.057 Uiso 1 1 calc R . .
C23 C 0.2754(3) 0.1266(4) -0.1337(5) 0.0504(15) Uani 1 1 d U . .
C25 C 0.3436(2) 0.1650(4) -0.0283(5) 0.0485(15) Uani 1 1 d U . .
H25A H 0.3732 0.1923 -0.0187 0.058 Uiso 1 1 calc R . .
C28 C 0.3605(2) 0.1693(3) -0.5830(5) 0.0487(16) Uani 1 1 d U . .
C26 C 0.2554(3) 0.0888(4) -0.0544(6) 0.0563(16) Uani 1 1 d U . .
H26A H 0.2235 0.0655 -0.0623 0.068 Uiso 1 1 calc R . .
C29 C 0.3545(3) 0.1181(3) -0.4170(5) 0.0475(14) Uani 1 1 d U . .
H29A H 0.3876 0.0981 -0.4281 0.057 Uiso 1 1 calc R . .
C24 C 0.2583(3) 0.1766(3) -0.3841(5) 0.0477(15) Uani 1 1 d U . .
H24A H 0.2254 0.1971 -0.3732 0.057 Uiso 1 1 calc R . .
C30 C 0.2853(2) 0.1868(3) -0.4693(5) 0.0427(14) Uani 1 1 d U . .
H30A H 0.2706 0.2148 -0.5171 0.051 Uiso 1 1 calc R . .
O10 O -0.0465(2) 0.0073(3) -0.1593(5) 0.117(2) Uani 1 1 d D . .
N4 N -0.0063(4) -0.0731(5) -0.0769(8) 0.152(3) Uani 1 1 d DU . .
C31 C -0.0049(4) -0.1261(6) 0.0038(9) 0.156(5) Uani 1 1 d DU . .
C32 C -0.0513(3) -0.0365(6) -0.1043(10) 0.160(3) Uani 1 1 d DU . .
C34 C -0.1004(3) -0.0656(7) -0.0707(12) 0.172(5) Uani 1 1 d DU . .
C33 C 0.0522(3) -0.0516(8) -0.1096(13) 0.167(5) Uani 1 1 d DU . .
N10 N 0.1848(7) 0.2500 0.2500 0.193(9) Uani 1 2 d S . .
C60 C 0.1272(8) 0.2500 0.2500 0.137(9) Uani 1 2 d S . .
O20 O 0.1040(5) 0.2108(12) 0.2005(12) 0.149(8) Uani 0.50 1 d P . .
C61 C 0.2180(7) 0.2002(7) 0.1967(17) 0.098(6) Uani 0.50 1 d P . .


_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 2.275(4) . ?
Cd1 O10 2.283(6) . ?
Cd1 O6 2.294(5) 6_554 ?
Cd1 N3 2.329(5) . ?
Cd1 O5 2.331(5) 6 ?
Cd1 O8 2.530(5) 6 ?
Cd1 O1 2.617(5) . ?
Cd1 C17 2.752(7) 6 ?
Cd2 O9 2.138(10) . ?
Cd2 O7 2.203(5) 3_554 ?
Cd2 O7 2.203(5) 1_556 ?
Cd2 O8 2.327(5) . ?
Cd2 O8 2.327(5) 3 ?
C1 C3 1.364(9) . ?
C1 C5 1.407(9) . ?
C1 C6 1.501(9) . ?
O5 C17 1.256(9) . ?
O5 Cd1 2.331(5) 6_655 ?
C2 C5 1.366(9) . ?
C2 C4 1.378(9) . ?
O1 C6 1.238(8) . ?
C3 C7 1.398(8) . ?
C4 C7 1.402(9) . ?
C4 N1 1.419(8) . ?
N1 C23 1.410(8) . ?
N1 C20 1.414(8) . ?
O2 C6 1.265(8) . ?
N2 C14 1.372(9) . ?
N2 C9 1.386(9) . ?
C8 C11 1.366(11) . ?
C8 C9 1.389(10) . ?
C8 C15 1.425(11) . ?
C14 C15 1.340(11) . ?
C9 N3 1.340(9) . ?
N3 C13 1.333(9) . ?
C17 O8 1.265(9) . ?
C17 C18 1.500(10) . ?
C17 Cd1 2.752(7) 6_655 ?
C15 C16 1.439(11) . ?
C18 C25 1.387(10) . ?
C18 C19 1.438(10) . ?
C11 C12 1.380(13) . ?
O3 C16 1.224(11) . ?
C12 C13 1.400(12) . ?
C19 C26 1.339(10) . ?
O6 C28 1.240(8) . ?
O6 Cd1 2.294(5) 6_654 ?
O8 Cd1 2.530(5) 6_655 ?
O7 C28 1.266(9) . ?
O7 Cd2 2.203(5) 1_554 ?
C27 C29 1.380(9) . ?
C27 C30 1.380(9) . ?
C27 C28 1.498(9) . ?
C20 C21 1.388(9) . ?
C20 C24 1.410(9) . ?
C21 C29 1.366(9) . ?
C22 C25 1.373(9) . ?
C22 C23 1.377(9) . ?
C23 C26 1.428(10) . ?
C24 C30 1.371(9) . ?
O10 C32 1.182(10) . ?
N4 C32 1.421(11) . ?
N4 C31 1.554(11) . ?
N4 C33 1.617(11) . ?
C32 C34 1.460(11) . ?
N10 C60 1.47(3) . ?
N10 C61 1.516(19) 3 ?
N10 C61 1.516(19) . ?
C60 O20 1.21(2) . ?
C60 O20 1.21(2) 3 ?

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 O10 83.9(2) . . ?
O2 Cd1 O6 89.74(18) . 6_554 ?
O10 Cd1 O6 173.4(2) . 6_554 ?
O2 Cd1 N3 142.24(19) . . ?
O10 Cd1 N3 90.2(2) . . ?
O6 Cd1 N3 94.0(2) 6_554 . ?
O2 Cd1 O5 132.49(18) . 6 ?
O10 Cd1 O5 87.0(2) . 6 ?
O6 Cd1 O5 98.54(18) 6_554 6 ?
N3 Cd1 O5 84.06(19) . 6 ?
O2 Cd1 O8 79.63(16) . 6 ?
O10 Cd1 O8 90.0(2) . 6 ?
O6 Cd1 O8 90.32(18) 6_554 6 ?
N3 Cd1 O8 137.79(18) . 6 ?
O5 Cd1 O8 53.81(17) 6 6 ?
O2 Cd1 O1 52.84(17) . . ?
O10 Cd1 O1 77.7(2) . . ?
O6 Cd1 O1 97.18(18) 6_554 . ?
N3 Cd1 O1 89.44(18) . . ?
O5 Cd1 O1 163.35(18) 6 . ?
O8 Cd1 O1 131.62(16) 6 . ?
O2 Cd1 C17 105.5(2) . 6 ?
O10 Cd1 C17 84.5(3) . 6 ?
O6 Cd1 C17 98.8(2) 6_554 6 ?
N3 Cd1 C17 110.9(2) . 6 ?
O5 Cd1 C17 27.0(2) 6 6 ?
O8 Cd1 C17 27.29(19) 6 6 ?
O1 Cd1 C17 153.0(2) . 6 ?
O9 Cd2 O7 128.20(14) . 3_554 ?
O9 Cd2 O7 128.20(14) . 1_556 ?
O7 Cd2 O7 103.6(3) 3_554 1_556 ?
O9 Cd2 O8 87.62(11) . . ?
O7 Cd2 O8 88.59(19) 3_554 . ?
O7 Cd2 O8 94.35(19) 1_556 . ?
O9 Cd2 O8 87.62(11) . 3 ?
O7 Cd2 O8 94.35(19) 3_554 3 ?
O7 Cd2 O8 88.59(19) 1_556 3 ?
O8 Cd2 O8 175.2(2) . 3 ?
C3 C1 C5 119.2(6) . . ?
C3 C1 C6 120.4(6) . . ?
C5 C1 C6 120.4(6) . . ?
C17 O5 Cd1 95.5(4) . 6_655 ?
C5 C2 C4 121.0(6) . . ?
C6 O1 Cd1 83.8(4) . . ?
C1 C3 C7 122.0(6) . . ?
C2 C4 C7 120.3(6) . . ?
C2 C4 N1 119.0(6) . . ?
C7 C4 N1 120.4(6) . . ?
C23 N1 C20 121.4(5) . . ?
C23 N1 C4 121.8(5) . . ?
C20 N1 C4 116.7(5) . . ?
C6 O2 Cd1 99.1(4) . . ?
C14 N2 C9 107.4(6) . . ?
C11 C8 C9 118.6(7) . . ?
C11 C8 C15 136.2(7) . . ?
C9 C8 C15 105.2(6) . . ?
C2 C5 C1 119.7(6) . . ?
C15 C14 N2 109.5(7) . . ?
O1 C6 O2 122.8(6) . . ?
O1 C6 C1 119.4(6) . . ?
O2 C6 C1 117.7(6) . . ?
N3 C9 N2 125.0(6) . . ?
N3 C9 C8 125.8(6) . . ?
N2 C9 C8 109.0(6) . . ?
C13 N3 C9 114.5(6) . . ?
C13 N3 Cd1 118.1(5) . . ?
C9 N3 Cd1 127.1(4) . . ?
C3 C7 C4 117.7(6) . . ?
O5 C17 O8 122.2(7) . . ?
O5 C17 C18 120.2(7) . . ?
O8 C17 C18 117.4(7) . . ?
O5 C17 Cd1 57.5(4) . 6_655 ?
O8 C17 Cd1 66.5(4) . 6_655 ?
C18 C17 Cd1 161.5(5) . 6_655 ?
C14 C15 C8 108.9(6) . . ?
C14 C15 C16 124.4(8) . . ?
C8 C15 C16 126.7(7) . . ?
C25 C18 C19 117.6(6) . . ?
C25 C18 C17 123.1(6) . . ?
C19 C18 C17 118.8(6) . . ?
C8 C11 C12 117.5(8) . . ?
C11 C12 C13 119.8(8) . . ?
C26 C19 C18 120.3(7) . . ?
O3 C16 C15 125.8(9) . . ?
N3 C13 C12 123.8(8) . . ?
C28 O6 Cd1 123.8(4) . 6_654 ?
C17 O8 Cd2 123.2(5) . . ?
C17 O8 Cd1 86.2(4) . 6_655 ?
Cd2 O8 Cd1 101.06(17) . 6_655 ?
C28 O7 Cd2 112.5(4) . 1_554 ?
C29 C27 C30 118.3(6) . . ?
C29 C27 C28 121.5(6) . . ?
C30 C27 C28 120.2(6) . . ?
C21 C20 C24 118.4(6) . . ?
C21 C20 N1 122.9(6) . . ?
C24 C20 N1 118.7(6) . . ?
C29 C21 C20 121.1(6) . . ?
C25 C22 C23 120.9(6) . . ?
C22 C23 N1 121.4(6) . . ?
C22 C23 C26 118.3(6) . . ?
N1 C23 C26 120.4(6) . . ?
C22 C25 C18 121.5(6) . . ?
O6 C28 O7 126.0(6) . . ?
O6 C28 C27 118.6(6) . . ?
O7 C28 C27 115.2(6) . . ?
C19 C26 C23 121.0(7) . . ?
C21 C29 C27 120.9(6) . . ?
C30 C24 C20 119.1(6) . . ?
C24 C30 C27 122.2(6) . . ?
C32 O10 Cd1 152.9(7) . . ?
C32 N4 C31 125.3(8) . . ?
C32 N4 C33 121.7(8) . . ?
C31 N4 C33 111.6(8) . . ?
O10 C32 N4 119.3(8) . . ?
O10 C32 C34 127.1(9) . . ?
N4 C32 C34 112.9(8) . . ?
C60 N10 C61 123.9(9) . 3 ?
C60 N10 C61 123.9(9) . . ?
C61 N10 C61 112.3(19) 3 . ?
O20 C60 O20 121(2) . 3 ?
O20 C60 N10 119.3(12) . . ?
O20 C60 N10 119.3(12) 3 . ?

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
O2 Cd1 O1 C6 6.6(4) . . . . ?
O10 Cd1 O1 C6 -85.0(4) . . . . ?
O6 Cd1 O1 C6 90.7(4) 6_554 . . . ?
N3 Cd1 O1 C6 -175.3(4) . . . . ?
O5 Cd1 O1 C6 -108.5(7) 6 . . . ?
O8 Cd1 O1 C6 -6.1(5) 6 . . . ?
C17 Cd1 O1 C6 -35.1(7) 6 . . . ?
C5 C1 C3 C7 2.5(9) . . . . ?
C6 C1 C3 C7 178.6(6) . . . . ?
C5 C2 C4 C7 0.3(10) . . . . ?
C5 C2 C4 N1 -174.1(6) . . . . ?
C2 C4 N1 C23 -134.5(7) . . . . ?
C7 C4 N1 C23 51.2(9) . . . . ?
C2 C4 N1 C20 49.1(9) . . . . ?
C7 C4 N1 C20 -125.3(7) . . . . ?
O10 Cd1 O2 C6 72.8(4) . . . . ?
O6 Cd1 O2 C6 -105.7(4) 6_554 . . . ?
N3 Cd1 O2 C6 -9.5(6) . . . . ?
O5 Cd1 O2 C6 152.9(4) 6 . . . ?
O8 Cd1 O2 C6 163.9(4) 6 . . . ?
O1 Cd1 O2 C6 -6.5(4) . . . . ?
C17 Cd1 O2 C6 155.3(4) 6 . . . ?
C4 C2 C5 C1 0.5(10) . . . . ?
C3 C1 C5 C2 -1.8(9) . . . . ?
C6 C1 C5 C2 -177.9(6) . . . . ?
C9 N2 C14 C15 1.9(8) . . . . ?
Cd1 O1 C6 O2 -11.2(6) . . . . ?
Cd1 O1 C6 C1 171.0(5) . . . . ?
Cd1 O2 C6 O1 13.0(7) . . . . ?
Cd1 O2 C6 C1 -169.2(4) . . . . ?
C3 C1 C6 O1 -169.2(6) . . . . ?
C5 C1 C6 O1 6.9(9) . . . . ?
C3 C1 C6 O2 13.0(9) . . . . ?
C5 C1 C6 O2 -170.9(6) . . . . ?
C14 N2 C9 N3 -177.2(7) . . . . ?
C14 N2 C9 C8 -1.8(8) . . . . ?
C11 C8 C9 N3 -1.5(12) . . . . ?
C15 C8 C9 N3 176.4(7) . . . . ?
C11 C8 C9 N2 -176.8(7) . . . . ?
C15 C8 C9 N2 1.1(8) . . . . ?
N2 C9 N3 C13 175.5(8) . . . . ?
C8 C9 N3 C13 0.9(12) . . . . ?
N2 C9 N3 Cd1 -11.9(10) . . . . ?
C8 C9 N3 Cd1 173.4(6) . . . . ?
O2 Cd1 N3 C13 -173.8(6) . . . . ?
O10 Cd1 N3 C13 106.0(7) . . . . ?
O6 Cd1 N3 C13 -79.1(7) 6_554 . . . ?
O5 Cd1 N3 C13 19.1(7) 6 . . . ?
O8 Cd1 N3 C13 15.8(8) 6 . . . ?
O1 Cd1 N3 C13 -176.3(7) . . . . ?
C17 Cd1 N3 C13 21.9(7) 6 . . . ?
O2 Cd1 N3 C9 13.8(8) . . . . ?
O10 Cd1 N3 C9 -66.3(6) . . . . ?
O6 Cd1 N3 C9 108.6(6) 6_554 . . . ?
O5 Cd1 N3 C9 -153.2(6) 6 . . . ?
O8 Cd1 N3 C9 -156.5(5) 6 . . . ?
O1 Cd1 N3 C9 11.4(6) . . . . ?
C17 Cd1 N3 C9 -150.4(6) 6 . . . ?
C1 C3 C7 C4 -1.7(9) . . . . ?
C2 C4 C7 C3 0.3(10) . . . . ?
N1 C4 C7 C3 174.6(6) . . . . ?
Cd1 O5 C17 O8 -16.3(8) 6_655 . . . ?
Cd1 O5 C17 C18 158.4(6) 6_655 . . . ?
N2 C14 C15 C8 -1.2(9) . . . . ?
N2 C14 C15 C16 -178.6(7) . . . . ?
C11 C8 C15 C14 177.4(10) . . . . ?
C9 C8 C15 C14 0.1(9) . . . . ?
C11 C8 C15 C16 -5.3(16) . . . . ?
C9 C8 C15 C16 177.4(8) . . . . ?
O5 C17 C18 C25 -166.3(7) . . . . ?
O8 C17 C18 C25 8.8(11) . . . . ?
Cd1 C17 C18 C25 -89.0(18) 6_655 . . . ?
O5 C17 C18 C19 5.6(11) . . . . ?
O8 C17 C18 C19 -179.3(7) . . . . ?
Cd1 C17 C18 C19 82.9(17) 6_655 . . . ?
C9 C8 C11 C12 -0.5(13) . . . . ?
C15 C8 C11 C12 -177.5(10) . . . . ?
C8 C11 C12 C13 2.8(15) . . . . ?
C25 C18 C19 C26 -4.2(11) . . . . ?
C17 C18 C19 C26 -176.5(7) . . . . ?
C14 C15 C16 O3 178.7(9) . . . . ?
C8 C15 C16 O3 1.8(15) . . . . ?
C9 N3 C13 C12 1.7(14) . . . . ?
Cd1 N3 C13 C12 -171.6(8) . . . . ?
C11 C12 C13 N3 -3.6(16) . . . . ?
O5 C17 O8 Cd2 -85.7(8) . . . . ?
C18 C17 O8 Cd2 99.3(7) . . . . ?
Cd1 C17 O8 Cd2 -100.7(4) 6_655 . . . ?
O5 C17 O8 Cd1 15.0(7) . . . 6_655 ?
C18 C17 O8 Cd1 -159.9(6) . . . 6_655 ?
O9 Cd2 O8 C17 165.4(5) . . . . ?
O7 Cd2 O8 C17 -66.2(6) 3_554 . . . ?
O7 Cd2 O8 C17 37.3(6) 1_556 . . . ?
O8 Cd2 O8 C17 165.4(5) 3 . . . ?
O9 Cd2 O8 Cd1 72.76(12) . . . 6_655 ?
O7 Cd2 O8 Cd1 -158.92(19) 3_554 . . 6_655 ?
O7 Cd2 O8 Cd1 -55.38(19) 1_556 . . 6_655 ?
O8 Cd2 O8 Cd1 72.76(12) 3 . . 6_655 ?
C23 N1 C20 C21 47.0(10) . . . . ?
C4 N1 C20 C21 -136.5(7) . . . . ?
C23 N1 C20 C24 -133.7(7) . . . . ?
C4 N1 C20 C24 42.8(9) . . . . ?
C24 C20 C21 C29 -1.7(10) . . . . ?
N1 C20 C21 C29 177.7(6) . . . . ?
C25 C22 C23 N1 -177.1(6) . . . . ?
C25 C22 C23 C26 1.5(11) . . . . ?
C20 N1 C23 C22 26.4(10) . . . . ?
C4 N1 C23 C22 -149.9(7) . . . . ?
C20 N1 C23 C26 -152.1(7) . . . . ?
C4 N1 C23 C26 31.6(10) . . . . ?
C23 C22 C25 C18 1.3(11) . . . . ?
C19 C18 C25 C22 0.0(11) . . . . ?
C17 C18 C25 C22 172.0(7) . . . . ?
Cd1 O6 C28 O7 -65.1(9) 6_654 . . . ?
Cd1 O6 C28 C27 120.8(6) 6_654 . . . ?
Cd2 O7 C28 O6 -15.3(9) 1_554 . . . ?
Cd2 O7 C28 C27 159.0(4) 1_554 . . . ?
C29 C27 C28 O6 -3.6(10) . . . . ?
C30 C27 C28 O6 176.3(6) . . . . ?
C29 C27 C28 O7 -178.3(6) . . . . ?
C30 C27 C28 O7 1.6(9) . . . . ?
C18 C19 C26 C23 7.1(12) . . . . ?
C22 C23 C26 C19 -5.8(11) . . . . ?
N1 C23 C26 C19 172.8(7) . . . . ?
C20 C21 C29 C27 0.6(10) . . . . ?
C30 C27 C29 C21 0.9(10) . . . . ?
C28 C27 C29 C21 -179.2(6) . . . . ?
C21 C20 C24 C30 1.2(10) . . . . ?
N1 C20 C24 C30 -178.2(6) . . . . ?
C20 C24 C30 C27 0.3(10) . . . . ?
C29 C27 C30 C24 -1.3(10) . . . . ?
C28 C27 C30 C24 178.8(6) . . . . ?
O2 Cd1 O10 C32 175.5(19) . . . . ?
O6 Cd1 O10 C32 -171(2) 6_554 . . . ?
N3 Cd1 O10 C32 -41.9(19) . . . . ?
O5 Cd1 O10 C32 42.1(19) 6 . . . ?
O8 Cd1 O10 C32 95.9(19) 6 . . . ?
O1 Cd1 O10 C32 -131(2) . . . . ?
C17 Cd1 O10 C32 69.1(19) 6 . . . ?
Cd1 O10 C32 N4 148.0(12) . . . . ?
Cd1 O10 C32 C34 -22(3) . . . . ?
C31 N4 C32 O10 171.9(12) . . . . ?
C33 N4 C32 O10 7(2) . . . . ?
C31 N4 C32 C34 -17(2) . . . . ?
C33 N4 C32 C34 177.7(13) . . . . ?
C61 N10 C60 O20 175.4(14) 3 . . . ?
C61 N10 C60 O20 -4.6(14) . . . . ?
C61 N10 C60 O20 -4.6(14) 3 . . 3 ?
C61 N10 C60 O20 175.4(14) . . . 3 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.694
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.189
