# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1539624'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 Cd3 N2 O22'
_chemical_formula_weight         1486.20

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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   16.8213(16)
_cell_length_b                   41.992(4)
_cell_length_c                   49.548(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34999(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10605
_cell_measurement_theta_min      3.7740
_cell_measurement_theta_max      73.5670

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             11872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.261
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Free solvent molecules were disordered, therefore, the diffused electron densities resulting from these residual solvent molecules were removed from the data set using the SQUEEZE routing of PLATON and refined further using the data generated.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6218
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         58.566
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measured_fraction_theta_full 0.392
_diffrn_reflns_Laue_measured_fraction_max 0.704
_diffrn_reflns_Laue_measured_fraction_full 0.392
_diffrn_reflns_point_group_measured_fraction_max 0.704
_diffrn_reflns_point_group_measured_fraction_full 0.392
_reflns_number_total             3115
_reflns_number_gt                2424
_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    ?
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1292P)²+210.5066P] 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         3115
_refine_ls_number_parameters     394
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_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
Cd2 Cd 0.5000 0.5000 0.0000 0.0633(6) Uani 1 2 d S . P . .
Cd1 Cd 0.54344(7) 0.43197(2) 0.04164(2) 0.0814(6) Uani 1 1 d . . . . .
O5 O 0.5094(6) 0.4856(2) 0.04504(16) 0.096(3) Uani 1 1 d . . . . .
O4 O 0.4801(7) 0.4553(3) 0.07894(18) 0.113(4) Uani 1 1 d . . . . .
C10 C 0.4482(9) 0.5109(3) 0.0830(2) 0.069(4) Uani 1 1 d . . . . .
C13 C 0.4782(9) 0.4820(3) 0.0680(2) 0.067(4) Uani 1 1 d . . . . .
C7 C 0.3961(9) 0.5621(3) 0.1129(3) 0.085(4) Uani 1 1 d . U . . .
C8 C 0.4340(9) 0.5656(3) 0.0868(2) 0.084(5) Uani 1 1 d . U . . .
H8A H 0.4423 0.5856 0.0794 0.101 Uiso 1 1 calc R U . . .
C11 C 0.4123(10) 0.5069(3) 0.1080(2) 0.092(5) Uani 1 1 d . . . . .
H11A H 0.4071 0.4864 0.1150 0.111 Uiso 1 1 calc R U . . .
C9 C 0.4565(9) 0.5393(4) 0.0738(2) 0.087(5) Uani 1 1 d . . . . .
H9A H 0.4796 0.5417 0.0568 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3846(10) 0.5320(3) 0.1227(2) 0.090(5) Uani 1 1 d . U . . .
H12A H 0.3584 0.5287 0.1390 0.108 Uiso 1 1 calc R U . . .
O1 O 0.3751(8) 0.5886(2) 0.1271(2) 0.122(4) Uani 1 1 d . . . . .
C2 C 0.3083(11) 0.5795(3) 0.1959(3) 0.091(4) Uani 1 1 d . U . . .
C4 C 0.1990(12) 0.5727(4) 0.1666(3) 0.093(6) Uani 1 1 d . . . . .
C5 C 0.2458(13) 0.5784(4) 0.1450(3) 0.094(6) Uani 1 1 d . . . . .
H5A H 0.2251 0.5784 0.1276 0.113 Uiso 1 1 calc R U . . .
C6 C 0.3225(14) 0.5838(3) 0.1495(3) 0.092(6) Uani 1 1 d . . . . .
C1 C 0.3553(11) 0.5845(3) 0.1745(3) 0.096(4) Uani 1 1 d . U . . .
H1A H 0.4093 0.5883 0.1768 0.116 Uiso 1 1 calc R U . . .
O3 O 0.1203(9) 0.5658(3) 0.16014(17) 0.124(4) Uani 1 1 d . . . . .
C25 C -0.0246(9) 0.5861(4) 0.2137(2) 0.092(5) Uani 1 1 d D . . . .
H25A H -0.0471 0.6039 0.2218 0.110 Uiso 1 1 calc R U . . .
C26 C 0.0318(8) 0.5888(4) 0.1932(3) 0.089(5) Uani 1 1 d D . . . .
H26A H 0.0472 0.6090 0.1874 0.107 Uiso 1 1 calc R U . . .
O9 O -0.1287(8) 0.5232(3) 0.2482(2) 0.131(5) Uani 1 1 d . . . . .
O11 O 0.5530(11) 0.3829(3) 0.0590(3) 0.146(6) Uani 1 1 d . U . . .
O8 O -0.1271(7) 0.5752(2) 0.25624(19) 0.099(3) Uani 1 1 d . . . . .
O1W O 0.6589(8) 0.4418(3) 0.0659(2) 0.174(6) Uani 1 1 d . . . . .
H1WA H 0.6768 0.4275 0.0764 0.209 Uiso 1 1 d R U . . .
H1WB H 0.6706 0.4609 0.0699 0.209 Uiso 1 1 d R U . . .
O6 O 0.6924(7) 0.5458(2) 0.24047(19) 0.100(4) Uani 1 1 d . . . . .
O2 O 0.3270(8) 0.5810(3) 0.2226(2) 0.114(4) Uani 1 1 d . U . . .
C19 C 0.4498(12) 0.6013(3) 0.2425(3) 0.093(5) Uani 1 1 d . U . . .
H19A H 0.4239 0.6205 0.2458 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4458(15) 0.5484(5) 0.2246(4) 0.132(8) Uani 1 1 d . U . . .
H15A H 0.4186 0.5316 0.2165 0.159 Uiso 1 1 calc R U . . .
C14 C 0.4086(15) 0.5768(5) 0.2288(3) 0.114(6) Uani 1 1 d . U . . .
C23 C -0.0099(11) 0.5276(4) 0.2096(3) 0.108(6) Uani 1 1 d . U . . .
H23A H -0.0220 0.5073 0.2158 0.129 Uiso 1 1 calc R U . . .
C21 C 0.0653(10) 0.5624(4) 0.1813(3) 0.087(5) Uani 1 1 d . . . . .
C24 C -0.0458(9) 0.5548(4) 0.2213(3) 0.085(5) Uani 1 1 d D . . . .
C22 C 0.0425(11) 0.5321(4) 0.1893(3) 0.109(6) Uani 1 1 d . U . . .
H22A H 0.0636 0.5145 0.1805 0.131 Uiso 1 1 calc R U . . .
C27 C -0.1023(12) 0.5504(4) 0.2428(4) 0.097(6) Uani 1 1 d . . . . .
C18 C 0.5284(10) 0.5976(4) 0.2511(3) 0.082(5) Uani 1 1 d . . . . .
H18A H 0.5547 0.6138 0.2604 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5659(11) 0.5688(3) 0.2453(3) 0.079(5) Uani 1 1 d . . . . .
C16 C 0.5231(15) 0.5448(4) 0.2323(4) 0.128(7) Uani 1 1 d . . . . .
H16A H 0.5483 0.5255 0.2287 0.154 Uiso 1 1 calc R U . . .
C3 C 0.2244(11) 0.5733(3) 0.1927(3) 0.094(5) Uani 1 1 d . U . . .
H3A H 0.1905 0.5700 0.2072 0.112 Uiso 1 1 calc R U . . .
C29 C 0.4606(18) 0.3167(7) 0.0734(5) 0.248(16) Uani 1 1 d D U . . .
H29A H 0.4681 0.2941 0.0747 0.371 Uiso 1 1 calc R U . . .
H29B H 0.4445 0.3250 0.0906 0.371 Uiso 1 1 calc R U . . .
H29C H 0.4203 0.3212 0.0602 0.371 Uiso 1 1 calc R U . . .
C28 C 0.615(3) 0.3175(12) 0.0616(14) 0.52(5) Uani 1 1 d . U . . .
H28A H 0.6119 0.2948 0.0635 0.785 Uiso 1 1 calc R U . . .
H28B H 0.6352 0.3226 0.0439 0.785 Uiso 1 1 calc R U . . .
H28C H 0.6511 0.3259 0.0750 0.785 Uiso 1 1 calc R U . . .
N1 N 0.535(2) 0.3318(6) 0.0652(5) 0.33(2) Uani 1 1 d D . . . .
C30 C 0.522(2) 0.3641(7) 0.0636(5) 0.238(16) Uani 1 1 d D U . . .
H30A H 0.4700 0.3692 0.0679 0.285 Uiso 1 1 calc R U . . .
O7 O 0.6717(6) 0.5807(2) 0.27389(17) 0.080(3) Uani 1 1 d . . . . .
C20 C 0.6463(11) 0.5638(3) 0.2555(3) 0.080(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
Cd2 O6 2.203(10) 27_565 ?
Cd2 O6 2.203(10) 11_554 ?
Cd2 O9 2.263(12) 27_665 ?
Cd2 O9 2.263(12) 11_454 ?
Cd2 O5 2.317(8) . ?
Cd2 O5 2.317(8) 17_665 ?
Cd1 O8 2.225(10) 27_665 ?
Cd1 O11 2.241(12) . ?
Cd1 O7 2.291(9) 27_565 ?
Cd1 O5 2.331(10) . ?
Cd1 O1W 2.322(11) . ?
Cd1 O4 2.347(9) . ?
O5 C13 1.263(13) . ?
O4 C13 1.248(13) . ?
C10 C9 1.286(17) . ?
C10 C11 1.389(17) . ?
C10 C13 1.506(17) . ?
C7 O1 1.362(15) . ?
C7 C12 1.367(16) . ?
C7 C8 1.448(18) . ?
C8 C9 1.334(17) . ?
C11 C12 1.365(16) . ?
O1 C6 1.435(18) . ?
C2 C1 1.337(19) . ?
C2 O2 1.361(17) . ?
C2 C3 1.444(19) . ?
C4 C5 1.35(2) . ?
C4 C3 1.36(2) . ?
C4 O3 1.393(18) . ?
C5 C6 1.33(2) . ?
C6 C1 1.36(2) . ?
O3 C21 1.405(18) . ?
C25 C26 1.393(14) . ?
C25 C24 1.416(15) . ?
C26 C21 1.377(19) . ?
O9 C27 1.254(18) . ?
O9 Cd2 2.263(12) 11_454 ?
O11 C30 0.97(3) . ?
O8 C27 1.302(16) . ?
O8 Cd1 2.225(10) 19_566 ?
O6 C20 1.316(16) . ?
O6 Cd2 2.203(10) 11_554 ?
O2 C14 1.42(2) . ?
C19 C18 1.398(19) . ?
C19 C14 1.41(2) . ?
C15 C14 1.36(2) . ?
C15 C16 1.36(2) . ?
C23 C22 1.35(2) . ?
C23 C24 1.411(19) . ?
C21 C22 1.387(19) . ?
C24 C27 1.44(2) . ?
C18 C17 1.396(18) . ?
C17 C16 1.40(2) . ?
C17 C20 1.46(2) . ?
C29 N1 1.465(19) . ?
C28 N1 1.49(5) . ?
N1 C30 1.375(19) . ?
O7 C20 1.230(15) . ?
O7 Cd1 2.291(9) 19_666 ?

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
O6 Cd2 O6 180.0(5) 27_565 11_554 ?
O6 Cd2 O9 90.7(4) 27_565 27_665 ?
O6 Cd2 O9 89.3(4) 11_554 27_665 ?
O6 Cd2 O9 89.3(4) 27_565 11_454 ?
O6 Cd2 O9 90.7(4) 11_554 11_454 ?
O9 Cd2 O9 180.0(7) 27_665 11_454 ?
O6 Cd2 O5 90.5(4) 27_565 . ?
O6 Cd2 O5 89.5(4) 11_554 . ?
O9 Cd2 O5 82.2(4) 27_665 . ?
O9 Cd2 O5 97.8(4) 11_454 . ?
O6 Cd2 O5 89.5(4) 27_565 17_665 ?
O6 Cd2 O5 90.5(4) 11_554 17_665 ?
O9 Cd2 O5 97.8(4) 27_665 17_665 ?
O9 Cd2 O5 82.2(4) 11_454 17_665 ?
O5 Cd2 O5 180.0 . 17_665 ?
O8 Cd1 O11 97.8(5) 27_665 . ?
O8 Cd1 O7 101.7(3) 27_665 27_565 ?
O11 Cd1 O7 89.9(5) . 27_565 ?
O8 Cd1 O5 109.5(4) 27_665 . ?
O11 Cd1 O5 151.6(4) . . ?
O7 Cd1 O5 91.8(3) 27_565 . ?
O8 Cd1 O1W 86.0(4) 27_665 . ?
O11 Cd1 O1W 84.5(6) . . ?
O7 Cd1 O1W 171.1(4) 27_565 . ?
O5 Cd1 O1W 89.7(4) . . ?
O8 Cd1 O4 161.7(4) 27_665 . ?
O11 Cd1 O4 96.5(5) . . ?
O7 Cd1 O4 89.6(3) 27_565 . ?
O5 Cd1 O4 55.2(3) . . ?
O1W Cd1 O4 84.1(4) . . ?
C13 O5 Cd2 150.6(10) . . ?
C13 O5 Cd1 93.0(8) . . ?
Cd2 O5 Cd1 101.5(3) . . ?
C13 O4 Cd1 92.6(7) . . ?
C9 C10 C11 118.4(12) . . ?
C9 C10 C13 122.4(12) . . ?
C11 C10 C13 119.1(12) . . ?
O4 C13 O5 119.2(12) . . ?
O4 C13 C10 121.3(10) . . ?
O5 C13 C10 119.1(11) . . ?
O1 C7 C12 122.4(13) . . ?
O1 C7 C8 119.4(13) . . ?
C12 C7 C8 118.2(13) . . ?
C9 C8 C7 118.2(12) . . ?
C12 C11 C10 122.0(12) . . ?
C10 C9 C8 124.4(13) . . ?
C11 C12 C7 118.6(13) . . ?
C7 O1 C6 116.5(11) . . ?
C1 C2 O2 128.8(19) . . ?
C1 C2 C3 121.2(15) . . ?
O2 C2 C3 110.0(15) . . ?
C5 C4 C3 124.4(19) . . ?
C5 C4 O3 114.1(15) . . ?
C3 C4 O3 121.5(17) . . ?
C6 C5 C4 117.7(17) . . ?
C5 C6 C1 123.4(17) . . ?
C5 C6 O1 119.6(16) . . ?
C1 C6 O1 117.0(19) . . ?
C2 C1 C6 118.7(17) . . ?
C4 O3 C21 118.3(12) . . ?
C26 C25 C24 116.2(14) . . ?
C21 C26 C25 121.6(15) . . ?
C27 O9 Cd2 136.1(13) . 11_454 ?
C30 O11 Cd1 143(3) . . ?
C27 O8 Cd1 119.1(11) . 19_566 ?
C20 O6 Cd2 129.8(8) . 11_554 ?
C2 O2 C14 115.4(14) . . ?
C18 C19 C14 122.0(18) . . ?
C14 C15 C16 120(2) . . ?
C15 C14 C19 119(2) . . ?
C15 C14 O2 121(2) . . ?
C19 C14 O2 119(2) . . ?
C22 C23 C24 118.1(16) . . ?
C26 C21 C22 120.2(16) . . ?
C26 C21 O3 120.5(14) . . ?
C22 C21 O3 119.2(16) . . ?
C23 C24 C25 122.3(14) . . ?
C23 C24 C27 118.9(15) . . ?
C25 C24 C27 118.7(15) . . ?
C23 C22 C21 121.4(16) . . ?
O9 C27 O8 120.4(19) . . ?
O9 C27 C24 120.3(16) . . ?
O8 C27 C24 119.3(16) . . ?
C17 C18 C19 117.4(15) . . ?
C18 C17 C16 119.2(17) . . ?
C18 C17 C20 118.2(15) . . ?
C16 C17 C20 122.3(16) . . ?
C15 C16 C17 122.7(19) . . ?
C4 C3 C2 114.6(16) . . ?
C30 N1 C29 108(3) . . ?
C30 N1 C28 123(3) . . ?
C29 N1 C28 130(3) . . ?
O11 C30 N1 137(4) . . ?
C20 O7 Cd1 117.5(10) . 19_666 ?
O7 C20 O6 123.1(16) . . ?
O7 C20 C17 119.7(15) . . ?
O6 C20 C17 115.6(14) . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.090

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.412 -0.009 -0.001 15676 4000 ' '
2 0.625 0.125 0.125 12 1 ' '
3 0.125 0.125 0.625 12 1 ' '
4 0.375 0.375 0.375 12 1 ' '
5 0.875 0.375 0.875 12 1 ' '
6 0.125 0.625 0.125 12 1 ' '
7 0.625 0.625 0.625 12 1 ' '
8 0.875 0.875 0.375 12 1 ' '
9 0.375 0.875 0.875 12 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
