# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1057133'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H38 Cd3 N6 O12'
_chemical_formula_sum            'C60 H38 Cd3 N6 O12'
_chemical_formula_weight         1372.16

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   'P2/n  '
_symmetry_space_group_name_Hall  '-P 2yac '

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

_cell_length_a                   17.7101(9)
_cell_length_b                   13.2378(5)
_cell_length_c                   17.8690(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.847(2)
_cell_angle_gamma                90.00
_cell_volume                     4188.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4496
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.14

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20691
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7545
_reflns_number_gt                4594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0578P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7545
_refine_ls_number_parameters     459
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2A N 0.5790(13) 0.3173(17) 0.9799(15) 0.046(3) Uani 0.409(4) 1 d PDU A 1
C28A C 0.5177(13) 0.2851(14) 0.9443(16) 0.046(3) Uani 0.409(4) 1 d PDU A 1
H28A H 0.4964 0.2197 0.9496 0.055 Uiso 0.409(4) 1 calc PR A 1
N3A N 0.4894(7) 0.3584(10) 0.8994(10) 0.049(3) Uani 0.409(4) 1 d PDU A 1
C29A C 0.5361(10) 0.4445(12) 0.9090(11) 0.051(3) Uani 0.409(4) 1 d PDU A 1
H29A H 0.5296 0.5092 0.8868 0.062 Uiso 0.409(4) 1 calc PR A 1
C30A C 0.5903(11) 0.4157(15) 0.9550(12) 0.052(3) Uani 0.409(4) 1 d PDU A 1
H30A H 0.6320 0.4568 0.9695 0.062 Uiso 0.409(4) 1 calc PR A 1
N2B N 0.5768(12) 0.306(2) 0.9822(15) 0.047(4) Uani 0.297(11) 1 d PDU A 2
C28B C 0.5066(10) 0.2950(18) 0.9580(11) 0.043(4) Uani 0.297(11) 1 d PDU A 2
H28B H 0.4701 0.2540 0.9818 0.051 Uiso 0.297(11) 1 calc PR A 2
N3B N 0.4928(8) 0.3498(12) 0.8944(11) 0.049(4) Uani 0.297(11) 1 d PDU A 2
C29B C 0.5613(8) 0.3974(17) 0.8792(11) 0.054(4) Uani 0.297(11) 1 d PDU A 2
H29B H 0.5705 0.4415 0.8384 0.065 Uiso 0.297(11) 1 calc PR A 2
C30B C 0.6106(10) 0.3707(17) 0.9306(11) 0.049(4) Uani 0.297(11) 1 d PDU A 2
H30B H 0.6618 0.3921 0.9327 0.059 Uiso 0.297(11) 1 calc PR A 2
N2C N 0.5694(17) 0.3136(17) 0.9900(19) 0.046(4) Uani 0.294(11) 1 d PDU A 3
C28C C 0.5178(17) 0.2815(14) 0.9416(19) 0.047(4) Uani 0.294(11) 1 d PDU A 3
H28C H 0.5086 0.2127 0.9293 0.056 Uiso 0.294(11) 1 calc PR A 3
N3C N 0.4797(10) 0.3615(11) 0.9119(11) 0.049(4) Uani 0.294(11) 1 d PDU A 3
C29C C 0.5098(11) 0.4494(13) 0.9451(12) 0.050(4) Uani 0.294(11) 1 d PDU A 3
H29C H 0.4935 0.5170 0.9372 0.060 Uiso 0.294(11) 1 calc PR A 3
C30C C 0.5643(12) 0.4190(16) 0.9889(12) 0.051(4) Uani 0.294(11) 1 d PDU A 3
H30C H 0.5967 0.4628 1.0167 0.062 Uiso 0.294(11) 1 calc PR A 3
C1 C 0.8803(3) 0.6485(3) 1.0287(3) 0.0322(12) Uani 1 1 d . . .
C2 C 0.8021(3) 0.6444(4) 1.0277(3) 0.0424(14) Uani 1 1 d . . .
H2A H 0.7737 0.6996 1.0081 0.051 Uiso 1 1 calc R . .
C3 C 0.7654(3) 0.5610(4) 1.0549(3) 0.0411(14) Uani 1 1 d . . .
H3A H 0.7118 0.5581 1.0531 0.049 Uiso 1 1 calc R . .
C4 C 0.8066(3) 0.4800(3) 1.0854(3) 0.0271(11) Uani 1 1 d . . .
C5 C 0.8844(3) 0.4843(4) 1.0851(3) 0.0378(13) Uani 1 1 d . . .
H5A H 0.9130 0.4299 1.1053 0.045 Uiso 1 1 calc R . .
C6 C 0.9214(3) 0.5677(4) 1.0553(3) 0.0379(13) Uani 1 1 d . . .
H6A H 0.9750 0.5687 1.0535 0.046 Uiso 1 1 calc R . .
C7 C 0.7647(3) 0.3924(4) 1.1184(3) 0.0293(12) Uani 1 1 d . . .
C8 C 0.9551(3) 0.7314(3) 0.9315(3) 0.0317(12) Uani 1 1 d . . .
C9 C 0.9362(3) 0.6606(4) 0.8788(3) 0.0378(13) Uani 1 1 d . . .
H9A H 0.8984 0.6119 0.8896 0.045 Uiso 1 1 calc R . .
C10 C 0.9710(3) 0.6585(4) 0.8102(3) 0.0407(14) Uani 1 1 d . . .
H10A H 0.9561 0.6102 0.7735 0.049 Uiso 1 1 calc R . .
C11 C 1.0285(3) 0.7280(4) 0.7949(3) 0.0329(12) Uani 1 1 d . . .
C12 C 1.0494(3) 0.7976(4) 0.8494(3) 0.0390(14) Uani 1 1 d . . .
H12A H 1.0893 0.8437 0.8401 0.047 Uiso 1 1 calc R . .
C13 C 1.0131(3) 0.8003(4) 0.9162(3) 0.0407(14) Uani 1 1 d . . .
H13A H 1.0273 0.8492 0.9527 0.049 Uiso 1 1 calc R . .
C14 C 1.0639(3) 0.7281(4) 0.7194(3) 0.0372(13) Uani 1 1 d . . .
C15 C 0.8846(3) 0.8310(4) 1.0238(3) 0.0370(13) Uani 1 1 d . . .
C16 C 0.8753(3) 0.8503(4) 1.1004(3) 0.0426(14) Uani 1 1 d . . .
H16A H 0.8947 0.8043 1.1366 0.051 Uiso 1 1 calc R . .
C17 C 0.8385(3) 0.9348(4) 1.1223(3) 0.0408(14) Uani 1 1 d . . .
H17A H 0.8334 0.9481 1.1743 0.049 Uiso 1 1 calc R . .
C18 C 0.8083(3) 1.0019(4) 1.0711(3) 0.0369(13) Uani 1 1 d . . .
C19 C 0.8195(3) 0.9843(4) 0.9959(3) 0.0460(15) Uani 1 1 d . . .
H19A H 0.8005 1.0308 0.9597 0.055 Uiso 1 1 calc R . .
C20 C 0.8581(3) 0.8996(4) 0.9730(3) 0.0439(15) Uani 1 1 d . . .
H20A H 0.8664 0.8890 0.9212 0.053 Uiso 1 1 calc R . .
C21 C 0.7613(3) 1.0899(4) 1.0982(4) 0.0437(15) Uani 1 1 d . . .
C22 C 0.4200(3) 0.3514(4) 0.8559(3) 0.0479(15) Uani 1 1 d D . .
C23 C 0.3960(3) 0.4364(4) 0.8165(3) 0.0439(14) Uani 1 1 d D A .
H23A H 0.4251 0.4967 0.8182 0.053 Uiso 1 1 calc R . .
C24 C 0.3301(3) 0.4330(4) 0.7750(3) 0.0377(13) Uani 1 1 d . . .
H24A H 0.3141 0.4916 0.7484 0.045 Uiso 1 1 calc R A .
C25 C 0.2863(3) 0.3464(4) 0.7710(3) 0.0334(12) Uani 1 1 d . . .
C26 C 0.3109(3) 0.2613(4) 0.8095(3) 0.0467(15) Uani 1 1 d . . .
H26A H 0.2821 0.2008 0.8070 0.056 Uiso 1 1 calc R A .
C27 C 0.3770(3) 0.2640(4) 0.8517(3) 0.0523(16) Uani 1 1 d D A .
H27A H 0.3931 0.2053 0.8780 0.063 Uiso 1 1 calc R . .
Cd1 Cd 0.7500 0.23092(3) 1.2500 0.02323(14) Uani 1 2 d S . .
Cd2 Cd 0.63006(2) 0.23642(3) 1.08312(2) 0.03139(13) Uani 1 1 d . . .
N1 N 0.9183(3) 0.7366(3) 1.0014(2) 0.0400(12) Uani 1 1 d . . .
O1 O 0.7009(2) 0.3744(3) 1.0910(2) 0.0495(10) Uani 1 1 d . A .
O2 O 0.79559(18) 0.3467(2) 1.17102(18) 0.0329(8) Uani 1 1 d . . .
O3 O 1.12227(18) 0.7834(3) 0.71041(18) 0.0367(9) Uani 1 1 d . . .
O4 O 1.0349(2) 0.6795(3) 0.6658(2) 0.0526(11) Uani 1 1 d . . .
O5 O 0.7623(2) 1.1074(3) 1.1652(2) 0.0563(12) Uani 1 1 d . . .
O6 O 0.7247(3) 1.1379(3) 1.0487(3) 0.0634(13) 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
N2A C28A 1.321(12) . ?
N2A C30A 1.392(15) . ?
N2A Cd2 2.305(15) . ?
C28A N3A 1.350(12) . ?
C28A H28A 0.9500 . ?
N3A C29A 1.418(13) . ?
N3A C22 1.448(9) . ?
C29A C30A 1.311(14) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
N2B C28B 1.318(14) . ?
N2B C30B 1.398(17) . ?
N2B Cd2 2.224(16) . ?
C28B N3B 1.366(14) . ?
C28B H28B 0.9500 . ?
N3B C29B 1.397(15) . ?
N3B C22 1.453(10) . ?
C29B C30B 1.306(16) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
N2C C28C 1.321(14) . ?
N2C C30C 1.398(16) . ?
N2C Cd2 2.216(18) . ?
C28C N3C 1.359(13) . ?
C28C H28C 0.9500 . ?
N3C C29C 1.407(14) . ?
N3C C22 1.451(10) . ?
C29C C30C 1.298(16) . ?
C29C H29C 0.9500 . ?
C30C H30C 0.9500 . ?
C1 C6 1.375(7) . ?
C1 C2 1.387(7) . ?
C1 N1 1.434(6) . ?
C2 C3 1.375(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(7) . ?
C4 C7 1.502(6) . ?
C5 C6 1.393(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 O2 1.239(6) . ?
C7 O1 1.247(6) . ?
C8 C9 1.366(7) . ?
C8 C13 1.404(7) . ?
C8 N1 1.420(6) . ?
C9 C10 1.381(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.402(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(7) . ?
C11 C14 1.496(7) . ?
C12 C13 1.365(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 O4 1.257(6) . ?
C14 O3 1.279(6) . ?
C14 Cd2 2.758(5) 4_665 ?
C15 C20 1.362(7) . ?
C15 C16 1.404(7) . ?
C15 N1 1.444(6) . ?
C16 C17 1.356(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(7) . ?
C18 C21 1.514(7) . ?
C19 C20 1.378(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 O5 1.220(7) . ?
C21 O6 1.261(7) . ?
C22 C27 1.387(7) . ?
C22 C23 1.391(7) . ?
C23 C24 1.375(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(7) . ?
C25 C25 1.480(10) 2_556 ?
C26 C27 1.383(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
Cd1 O5 2.241(4) 1_545 ?
Cd1 O5 2.241(4) 2_647 ?
Cd1 O2 2.242(3) . ?
Cd1 O2 2.242(3) 2_657 ?
Cd1 O3 2.368(3) 4_566 ?
Cd1 O3 2.368(3) 3_767 ?
Cd2 O6 2.217(4) 1_545 ?
Cd2 O1 2.220(4) . ?
Cd2 O3 2.296(3) 4_566 ?
Cd2 O4 2.517(4) 4_566 ?
Cd2 C14 2.758(5) 4_566 ?
O3 Cd2 2.296(3) 4_665 ?
O3 Cd1 2.368(3) 3_767 ?
O4 Cd2 2.517(4) 4_665 ?
O5 Cd1 2.241(4) 1_565 ?
O6 Cd2 2.217(4) 1_565 ?

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
C28A N2A C30A 105.6(11) . . ?
C28A N2A Cd2 123.1(10) . . ?
C30A N2A Cd2 129.3(12) . . ?
N2A C28A N3A 110.5(12) . . ?
N2A C28A H28A 124.8 . . ?
N3A C28A H28A 124.8 . . ?
C28A N3A C29A 107.2(10) . . ?
C28A N3A C22 125.3(10) . . ?
C29A N3A C22 127.3(9) . . ?
C30A C29A N3A 105.2(10) . . ?
C30A C29A H29A 127.4 . . ?
N3A C29A H29A 127.4 . . ?
C29A C30A N2A 111.4(11) . . ?
C29A C30A H30A 124.3 . . ?
N2A C30A H30A 124.3 . . ?
C28B N2B C30B 105.2(13) . . ?
C28B N2B Cd2 127.4(13) . . ?
C30B N2B Cd2 127.4(12) . . ?
N2B C28B N3B 111.7(13) . . ?
N2B C28B H28B 124.2 . . ?
N3B C28B H28B 124.2 . . ?
C28B N3B C29B 104.8(11) . . ?
C28B N3B C22 123.2(12) . . ?
C29B N3B C22 132.0(12) . . ?
C30B C29B N3B 108.3(13) . . ?
C30B C29B H29B 125.8 . . ?
N3B C29B H29B 125.8 . . ?
C29B C30B N2B 109.9(13) . . ?
C29B C30B H30B 125.1 . . ?
N2B C30B H30B 125.1 . . ?
C28C N2C C30C 105.6(13) . . ?
C28C N2C Cd2 131.8(13) . . ?
C30C N2C Cd2 120.1(15) . . ?
N2C C28C N3C 109.8(14) . . ?
N2C C28C H28C 125.1 . . ?
N3C C28C H28C 125.1 . . ?
C28C N3C C29C 107.3(11) . . ?
C28C N3C C22 123.3(12) . . ?
C29C N3C C22 129.4(11) . . ?
C30C C29C N3C 105.8(13) . . ?
C30C C29C H29C 127.1 . . ?
N3C C29C H29C 127.1 . . ?
C29C C30C N2C 111.4(13) . . ?
C29C C30C H30C 124.3 . . ?
N2C C30C H30C 124.3 . . ?
C6 C1 C2 119.8(5) . . ?
C6 C1 N1 120.1(5) . . ?
C2 C1 N1 120.1(5) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C7 122.2(5) . . ?
C3 C4 C7 119.0(5) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
O2 C7 O1 126.3(5) . . ?
O2 C7 C4 117.4(5) . . ?
O1 C7 C4 116.4(5) . . ?
C9 C8 C13 119.0(4) . . ?
C9 C8 N1 121.9(4) . . ?
C13 C8 N1 119.1(4) . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 C14 121.4(4) . . ?
C10 C11 C14 119.4(5) . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C8 120.5(5) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
O4 C14 O3 121.2(5) . . ?
O4 C14 C11 121.0(5) . . ?
O3 C14 C11 117.7(5) . . ?
O4 C14 Cd2 65.7(3) . 4_665 ?
O3 C14 Cd2 55.7(2) . 4_665 ?
C11 C14 Cd2 170.3(4) . 4_665 ?
C20 C15 C16 118.9(4) . . ?
C20 C15 N1 122.2(5) . . ?
C16 C15 N1 118.8(5) . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 121.5(5) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 C21 119.6(5) . . ?
C19 C18 C21 121.8(5) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C15 C20 C19 120.8(5) . . ?
C15 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
O5 C21 O6 126.3(5) . . ?
O5 C21 C18 117.4(6) . . ?
O6 C21 C18 116.3(5) . . ?
C27 C22 C23 118.9(6) . . ?
C27 C22 N3A 123.0(7) . . ?
C23 C22 N3A 118.1(7) . . ?
C27 C22 N3C 120.6(7) . . ?
C23 C22 N3C 119.2(7) . . ?
N3A C22 N3C 11.4(16) . . ?
C27 C22 N3B 119.8(7) . . ?
C23 C22 N3B 120.9(7) . . ?
N3A C22 N3B 6.2(15) . . ?
N3C C22 N3B 16.7(14) . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C25 120.5(3) . 2_556 ?
C26 C25 C25 121.0(3) . 2_556 ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C22 120.8(5) . . ?
C26 C27 H27A 119.6 . . ?
C22 C27 H27A 119.6 . . ?
O5 Cd1 O5 86.3(2) 1_545 2_647 ?
O5 Cd1 O2 91.93(13) 1_545 . ?
O5 Cd1 O2 164.48(14) 2_647 . ?
O5 Cd1 O2 164.48(14) 1_545 2_657 ?
O5 Cd1 O2 91.94(13) 2_647 2_657 ?
O2 Cd1 O2 93.73(17) . 2_657 ?
O5 Cd1 O3 80.91(14) 1_545 4_566 ?
O5 Cd1 O3 92.38(14) 2_647 4_566 ?
O2 Cd1 O3 102.58(12) . 4_566 ?
O2 Cd1 O3 83.76(12) 2_657 4_566 ?
O5 Cd1 O3 92.38(14) 1_545 3_767 ?
O5 Cd1 O3 80.91(14) 2_647 3_767 ?
O2 Cd1 O3 83.76(12) . 3_767 ?
O2 Cd1 O3 102.58(12) 2_657 3_767 ?
O3 Cd1 O3 170.85(17) 4_566 3_767 ?
N2C Cd2 O6 115.0(11) . 1_545 ?
N2C Cd2 O1 86.3(6) . . ?
O6 Cd2 O1 94.18(15) 1_545 . ?
N2C Cd2 N2B 5.6(14) . . ?
O6 Cd2 N2B 109.4(9) 1_545 . ?
O1 Cd2 N2B 86.7(6) . . ?
N2C Cd2 O3 139.5(11) . 4_566 ?
O6 Cd2 O3 105.32(15) 1_545 4_566 ?
O1 Cd2 O3 94.19(13) . 4_566 ?
N2B Cd2 O3 145.1(9) . 4_566 ?
N2C Cd2 N2A 6.0(17) . . ?
O6 Cd2 N2A 109.9(9) 1_545 . ?
O1 Cd2 N2A 83.3(5) . . ?
N2B Cd2 N2A 3.4(10) . . ?
O3 Cd2 N2A 144.7(9) 4_566 . ?
N2C Cd2 O4 85.2(11) . 4_566 ?
O6 Cd2 O4 159.72(16) 1_545 4_566 ?
O1 Cd2 O4 88.93(14) . 4_566 ?
N2B Cd2 O4 90.7(9) . 4_566 ?
O3 Cd2 O4 54.42(12) 4_566 4_566 ?
N2A Cd2 O4 90.3(9) . 4_566 ?
N2C Cd2 C14 112.1(11) . 4_566 ?
O6 Cd2 C14 132.65(18) 1_545 4_566 ?
O1 Cd2 C14 92.93(14) . 4_566 ?
N2B Cd2 C14 117.7(9) . 4_566 ?
O3 Cd2 C14 27.40(15) 4_566 4_566 ?
N2A Cd2 C14 117.4(9) . 4_566 ?
O4 Cd2 C14 27.07(14) 4_566 4_566 ?
C8 N1 C1 118.9(4) . . ?
C8 N1 C15 118.8(4) . . ?
C1 N1 C15 114.3(4) . . ?
C7 O1 Cd2 133.6(3) . . ?
C7 O2 Cd1 130.8(3) . . ?
C14 O3 Cd2 96.9(3) . 4_665 ?
C14 O3 Cd1 133.5(3) . 3_767 ?
Cd2 O3 Cd1 102.46(12) 4_665 3_767 ?
C14 O4 Cd2 87.2(3) . 4_665 ?
C21 O5 Cd1 143.3(4) . 1_565 ?
C21 O6 Cd2 119.1(4) . 1_565 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.083 -0.011 0.256 2006 307 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.097
