# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1561462'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_audit_creation_date             2015-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C192 H96 Cd12 Li8 O96), 4(Li)'
_chemical_formula_sum            'C48 H24 Cd3 Li6 O24'
_chemical_formula_weight         1363.51
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.5914(11)
_cell_length_b                   34.784(6)
_cell_length_c                   30.396(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.20
_cell_volume                     6969(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.206
_cell_measurement_theta_min      2.326
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26340
_diffrn_reflns_theta_full        25.01
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 0.170 0.410 0.083 38 18 ' '
2 0.670 0.910 0.083 38 18 ' '
3 0.666 0.482 0.082 28 46 ' '
4 0.166 0.982 0.082 28 46 ' '
5 0.695 0.302 0.079 10 4 ' '
6 0.195 0.802 0.079 10 4 ' '
7 0.974 0.135 0.250 163 99 ' '
8 0.474 0.635 0.250 163 99 ' '
9 0.830 0.410 0.417 38 24 ' '
10 0.330 0.910 0.417 38 24 ' '
11 0.335 0.482 0.418 28 42 ' '
12 0.835 0.982 0.418 28 42 ' '
13 0.305 0.302 0.421 10 6 ' '
14 0.805 0.802 0.421 10 6 ' '
15 0.670 0.090 0.583 39 12 ' '
16 0.170 0.590 0.583 39 12 ' '
17 0.166 0.018 0.582 27 23 ' '
18 0.666 0.518 0.582 27 23 ' '
19 0.195 0.198 0.579 10 25 ' '
20 0.695 0.698 0.579 10 25 ' '
21 0.473 0.365 0.750 163 111 ' '
22 0.973 0.865 0.750 163 111 ' '
23 0.330 0.090 0.917 39 17 ' '
24 0.830 0.590 0.917 39 17 ' '
25 0.835 0.018 0.918 28 19 ' '
26 0.335 0.518 0.918 28 19 ' '
27 0.805 0.198 0.921 10 21 ' '
28 0.305 0.698 0.921 10 21 ' '
_platon_squeeze_details          
;
;
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3162
_reflns_number_total             6140
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1283P)²+23.2314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2448
_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. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5608(15) 0.4392(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C1AA-C14
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Li0A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(Li1A)
\\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C3AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
5. Others
 Fixed Sof: Li1A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5AA(H5AA), C20(H20), C22(H22), C23(H23), C6AA(H6AA), C8(H8),
 C0AA(H0AA), C31(H31), C34(H34), C54(H54), C3AA(H3AA)
6.b Fitted hexagon refined as free rotating group:
 C23(C6AA,C32,C8,C0AA,C24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.83405(18) 0.130115(16) 0.41663(4) 0.0388(2) Uani 1 d . . 1 . . .
Cd2 Cd 0.0000 0.36998(3) 0.2500 0.0388(4) Uani 1 d . . 2 S T P
O4AA O 0.8503(15) 0.1822(2) 0.4717(3) 0.065(3) Uani 1 d . . 1 . . .
O4 O 0.8248(13) 0.0800(2) 0.4657(3) 0.061(3) Uani 1 d . . 1 . . .
C5 C 0.3060(14) 0.2823(3) 0.3162(3) 0.040(3) Uani 1 d . . 1 . . .
O6 O 1.1442(17) 0.0954(2) 0.3842(3) 0.071(3) Uani 1 d . . 1 . . .
C7 C 0.6987(16) 0.0079(4) 0.5046(4) 0.057(4) Uani 1 d . . 1 . . .
H7 H 0.8390 0.0137 0.5075 0.069 Uiso 1 calc . . 1 R . .
C5AA C 0.6176(18) 0.2469(3) 0.3252(4) 0.046(3) Uani 1 d . . 1 . U .
H5AA H 0.7597 0.2452 0.3204 0.056 Uiso 1 calc . . 1 R . .
O10 O 1.1247(12) 0.1594(2) 0.4450(2) 0.046(2) Uani 1 d . . 1 . . .
C13 C 0.656(2) 0.0733(3) 0.4676(4) 0.053(4) Uani 1 d . . 1 . . .
C14 C 0.6400(16) 0.1845(3) 0.3651(4) 0.045(3) Uani 1 d . . 1 D . .
O16 O 0.2963(11) 0.3415(2) 0.2770(3) 0.050(2) Uani 1 d . . 1 . . .
C19 C 0.1971(17) 0.3160(3) 0.2976(3) 0.035(3) Uani 1 d . . 1 . . .
C20 C 0.3118(17) 0.2230(3) 0.3576(4) 0.045(3) Uani 1 d . . 1 . U .
H20 H 0.2423 0.2045 0.3751 0.054 Uiso 1 calc . . 1 R . .
C22 C 1.3518(18) 0.2227(4) 0.4761(4) 0.049(3) Uani 1 d . . 1 . U .
H22 H 1.4221 0.2038 0.4594 0.059 Uiso 1 calc . . 1 R . .
C23 C 1.0276(12) -0.02437(19) 0.3117(2) 0.044(3) Uani 1 d . . 1 . U .
H23 H 0.9337 -0.0408 0.2972 0.053 Uiso 1 calc . . 1 R . .
C6AA C 0.9644(12) 0.0110(2) 0.3277(2) 0.046(3) Uani 1 d . . 1 G U .
H6AA H 0.8273 0.0188 0.3242 0.055 Uiso 1 calc . . 1 R . .
C32 C 1.1019(13) 0.03514(19) 0.3489(3) 0.041(3) Uani 1 d . . 1 G . .
C8 C 1.3025(13) 0.0238(2) 0.3541(3) 0.059(4) Uani 1 d . . 1 G . .
H8 H 1.3964 0.0403 0.3686 0.070 Uiso 1 calc . . 1 R . .
C0AA C 1.3657(12) -0.0116(2) 0.3381(3) 0.070(5) Uani 1 d . . 1 G . .
H0AA H 1.5028 -0.0193 0.3416 0.084 Uiso 1 calc . . 1 R . .
C24 C 1.2283(12) -0.03569(19) 0.3169(2) 0.059(4) Uani 1 d . . 1 G . .
O26 O 0.5346(13) 0.1596(2) 0.3886(3) 0.051(3) Uani 1 d . . 1 . . .
C28 C 1.041(2) 0.0729(4) 0.3667(5) 0.054(4) Uani 1 d . . 1 . . .
O30 O -0.3208(14) 0.4051(2) 0.2827(3) 0.059(3) Uani 1 d . . 1 . . .
C31 C 1.454(2) 0.2538(4) 0.4923(5) 0.066(4) Uani 1 d . . 1 . . .
H31 H 1.5959 0.2565 0.4871 0.079 Uiso 1 calc . . 1 R . .
C34 C 0.3697(17) 0.0249(3) 0.4801(4) 0.058(4) Uani 1 d . . 1 . . .
H34 H 0.2769 0.0418 0.4661 0.069 Uiso 1 calc . . 1 R . .
O35 O 0.8517(16) 0.0805(3) 0.3655(3) 0.065(3) Uani 1 d . . 1 . . .
O39 O 0.0006(16) 0.4203(3) 0.3030(3) 0.072(3) Uani 1 d . . 1 . . .
C54 C 0.504(2) 0.2780(3) 0.3097(5) 0.065(4) Uani 1 d . . 1 . . .
H54 H 0.5730 0.2973 0.2935 0.078 Uiso 1 calc . . 1 R . .
O55 O 0.0025(13) 0.3177(2) 0.3018(3) 0.061(3) Uani 1 d . . 1 . . .
O61 O 0.5124(19) 0.0966(3) 0.4511(4) 0.081(4) Uani 1 d . . 1 . . .
O0AA O 0.8214(12) 0.1832(3) 0.3648(3) 0.058(3) Uani 1 d . . 1 . . .
C3 C 1.1485(18) 0.2185(3) 0.4837(4) 0.046(3) Uani 1 d . . 1 . . .
C1AA C 0.5091(18) 0.2178(3) 0.3485(4) 0.043(3) Uani 1 d . . 1 D . .
C3AA C 0.208(2) 0.2545(4) 0.3421(4) 0.045(3) Uani 1 d . . 1 . U .
H3AA H 0.0683 0.2575 0.3490 0.054 Uiso 1 calc . . 1 R . .
C9 C 1.0424(18) 0.1857(4) 0.4648(4) 0.043(3) Uani 1 d . . 1 . . .
C2AA C -0.184(2) 0.4263(3) 0.2976(4) 0.053(4) Uani 1 d . . 1 . . .
C12 C 0.5647(17) 0.0357(3) 0.4833(4) 0.047(3) Uani 1 d . . 1 . U .
Li3 Li 0.332(3) 0.1279(3) 0.4173(8) 0.022(2) Uani 1 d . . 1 . U .
Li1 Li 1.175(4) 0.1098(6) 0.5837(8) 0.054(5) Uani 1 d . . 1 . . .
Li2 Li 0.5000 0.1075(10) 0.2500 0.053(9) Uani 1 d . . 2 S T P
Li1A Li 0.811(5) 0.3035(8) 0.4162(14) 0.039(4) Uani 0.50 d . . 1 . 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 O4AA 2.468(8) . ?
Cd1 O4 2.294(8) . ?
Cd1 O6 2.575(10) . ?
Cd1 O10 2.331(8) . ?
Cd1 O26 2.385(8) . ?
Cd1 O35 2.326(9) . ?
Cd1 O61 2.633(12) . ?
Cd1 O0AA 2.429(9) . ?
Cd1 Li3 3.28(2) 1_655 ?
Cd1 Li3 3.31(2) . ?
Cd2 O16 2.342(7) . ?
Cd2 O16 2.337(7) 2 ?
Cd2 C19 2.708(11) . ?
Cd2 C19 2.701(11) 2 ?
Cd2 O30 2.641(9) . ?
Cd2 O30 2.634(9) 2 ?
Cd2 O39 2.380(10) . ?
Cd2 O39 2.380(10) 2 ?
Cd2 O55 2.406(8) . ?
Cd2 O55 2.406(8) 2 ?
Cd2 C2AA 2.718(13) 2 ?
Cd2 C2AA 2.724(13) . ?
O4AA C9 1.289(14) . ?
O4 C13 1.138(16) . ?
C5 C19 1.489(15) . ?
C5 C54 1.329(18) . ?
C5 C3AA 1.400(16) . ?
O6 C28 1.160(15) . ?
O6 Li3 1.95(2) 1_655 ?
C7 C34 1.309(16) 5_656 ?
C7 C12 1.466(15) . ?
C5AA C54 1.399(16) . ?
C5AA C1AA 1.423(15) . ?
O10 C9 1.223(14) . ?
O10 Li3 1.94(2) 1_655 ?
C13 O61 1.344(17) . ?
C13 C12 1.514(16) . ?
C14 O26 1.320(13) . ?
C14 O0AA 1.196(13) . ?
C14 C1AA 1.532(12) . ?
O16 C19 1.266(13) . ?
C19 O55 1.291(14) . ?
C20 C1AA 1.343(16) . ?
C20 C3AA 1.379(16) . ?
C22 C31 1.367(18) . ?
C22 C3 1.367(16) . ?
C23 C6AA 1.3900 . ?
C23 C24 1.3900 . ?
C6AA C32 1.3900 . ?
C32 C8 1.3900 . ?
C32 C28 1.477(14) . ?
C8 C0AA 1.3900 . ?
C0AA C24 1.3900 . ?
C24 C2AA 1.558(13) 3_645 ?
O26 Li0A 1.94(2) . ?
C28 O35 1.280(16) . ?
O30 C2AA 1.246(15) . ?
C31 C3 1.389(18) 7_756 ?
C34 C7 1.309(16) 5_656 ?
C34 C12 1.342(15) . ?
O39 C2AA 1.247(17) . ?
O61 Li3 1.91(2) . ?
C3 C31 1.389(18) 7_756 ?
C3 C9 1.455(16) . ?
C2AA C24 1.56(3) 3_355 ?
Li3 Cd1 3.28(2) 1_455 ?
Li3 O6 1.95(2) 1_455 ?
Li3 O10 1.94(2) 1_455 ?

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
O4AA Cd1 O6 124.9(3) . . ?
O4AA Cd1 O61 95.0(3) . . ?
O4AA Cd1 Li3 93.1(4) . . ?
O4AA Cd1 Li3 88.4(4) . 1_655 ?
O4 Cd1 O4AA 96.7(3) . . ?
O4 Cd1 O6 84.9(3) . . ?
O4 Cd1 O10 96.4(3) . . ?
O4 Cd1 O26 122.6(3) . . ?
O4 Cd1 O35 82.6(3) . . ?
O4 Cd1 O61 52.1(3) . . ?
O4 Cd1 O0AA 176.5(3) . . ?
O4 Cd1 Li3 90.1(4) . 1_655 ?
O4 Cd1 Li3 87.4(4) . . ?
O6 Cd1 O61 125.7(3) . . ?
O6 Cd1 Li3 36.5(4) . 1_655 ?
O6 Cd1 Li3 141.9(4) . . ?
O10 Cd1 O4AA 52.8(3) . . ?
O10 Cd1 O6 72.2(3) . . ?
O10 Cd1 O26 128.6(2) . . ?
O10 Cd1 O61 134.8(3) . . ?
O10 Cd1 O0AA 86.5(3) . . ?
O10 Cd1 Li3 35.7(3) . 1_655 ?
O10 Cd1 Li3 145.9(4) . . ?
O26 Cd1 O4AA 87.7(3) . . ?
O26 Cd1 O6 136.4(3) . . ?
O26 Cd1 O61 70.5(3) . . ?
O26 Cd1 O0AA 53.9(3) . . ?
O26 Cd1 Li3 147.3(4) . 1_655 ?
O26 Cd1 Li3 35.3(3) . . ?
O35 Cd1 O4AA 174.6(4) . . ?
O35 Cd1 O6 49.8(3) . . ?
O35 Cd1 O10 121.9(3) . . ?
O35 Cd1 O26 97.1(3) . . ?
O35 Cd1 O61 88.9(3) . . ?
O35 Cd1 O0AA 97.6(4) . . ?
O35 Cd1 Li3 86.2(4) . 1_655 ?
O35 Cd1 Li3 92.3(4) . . ?
O61 Cd1 Li3 35.3(4) . . ?
O61 Cd1 Li3 142.2(4) . 1_655 ?
O0AA Cd1 O4AA 83.3(3) . . ?
O0AA Cd1 O6 97.9(3) . . ?
O0AA Cd1 O61 124.4(3) . . ?
O0AA Cd1 Li3 93.4(4) . 1_655 ?
O0AA Cd1 Li3 89.1(3) . . ?
Li0A Cd1 Li3 177.2(4) 1_655 . ?
O16 Cd2 O16 129.8(4) 2 . ?
O16 Cd2 C19 27.9(3) . . ?
O16 Cd2 C19 107.0(3) . 2 ?
O16 Cd2 C19 107.2(3) 2 . ?
O16 Cd2 C19 28.0(3) 2 2 ?
O16 Cd2 O30 137.1(3) 2 2 ?
O16 Cd2 O30 70.1(3) 2 . ?
O16 Cd2 O30 70.1(3) . 2 ?
O16 Cd2 O30 137.2(3) . . ?
O16 Cd2 O39 123.3(3) 2 . ?
O16 Cd2 O39 123.5(3) . 2 ?
O16 Cd2 O39 94.0(3) 2 2 ?
O16 Cd2 O39 94.3(3) . . ?
O16 Cd2 O55 85.2(3) 2 . ?
O16 Cd2 O55 56.1(3) . . ?
O16 Cd2 O55 56.3(3) 2 2 ?
O16 Cd2 O55 85.0(3) . 2 ?
O16 Cd2 C2AA 97.0(3) . 2 ?
O16 Cd2 C2AA 119.5(3) . . ?
O16 Cd2 C2AA 96.8(3) 2 . ?
O16 Cd2 C2AA 119.3(3) 2 2 ?
C19 Cd2 C19 92.0(5) 2 . ?
C19 Cd2 C2AA 124.8(4) . 2 ?
C19 Cd2 C2AA 115.4(3) 2 2 ?
C19 Cd2 C2AA 124.8(4) 2 . ?
C19 Cd2 C2AA 115.6(3) . . ?
O30 Cd2 C19 98.1(3) . 2 ?
O30 Cd2 C19 120.4(3) . . ?
O30 Cd2 C19 97.9(3) 2 . ?
O30 Cd2 C19 120.3(3) 2 2 ?
O30 Cd2 O30 124.7(4) 2 . ?
O30 Cd2 C2AA 27.0(3) 2 2 ?
O30 Cd2 C2AA 103.0(4) 2 . ?
O30 Cd2 C2AA 102.9(4) . 2 ?
O30 Cd2 C2AA 26.8(3) . . ?
O39 Cd2 C19 151.0(4) . 2 ?
O39 Cd2 C19 98.6(3) . . ?
O39 Cd2 C19 98.4(3) 2 2 ?
O39 Cd2 C19 151.0(4) 2 . ?
O39 Cd2 O30 53.4(3) . . ?
O39 Cd2 O30 53.6(3) 2 2 ?
O39 Cd2 O30 84.9(3) 2 . ?
O39 Cd2 O30 85.1(3) . 2 ?
O39 Cd2 O39 85.3(5) . 2 ?
O39 Cd2 O55 178.2(3) . 2 ?
O39 Cd2 O55 96.5(3) 2 2 ?
O39 Cd2 O55 96.5(3) . . ?
O39 Cd2 O55 178.2(3) 2 . ?
O39 Cd2 C2AA 27.2(4) . . ?
O39 Cd2 C2AA 80.2(3) . 2 ?
O39 Cd2 C2AA 80.1(3) 2 . ?
O39 Cd2 C2AA 27.3(4) 2 2 ?
O55 Cd2 C19 28.5(3) 2 2 ?
O55 Cd2 C19 80.1(3) 2 . ?
O55 Cd2 C19 28.5(3) . . ?
O55 Cd2 C19 80.2(3) . 2 ?
O55 Cd2 O30 96.1(3) 2 2 ?
O55 Cd2 O30 126.4(3) 2 . ?
O55 Cd2 O30 96.4(3) . . ?
O55 Cd2 O30 126.2(3) . 2 ?
O55 Cd2 O55 81.8(4) 2 . ?
O55 Cd2 C2AA 152.8(4) . 2 ?
O55 Cd2 C2AA 101.5(3) 2 2 ?
O55 Cd2 C2AA 101.6(3) . . ?
O55 Cd2 C2AA 152.8(4) 2 . ?
C2AA Cd2 C2AA 87.8(5) 2 . ?
C9 O4AA Cd1 89.9(8) . . ?
C13 O4 Cd1 102.2(8) . . ?
C54 C5 C19 120.6(11) . . ?
C54 C5 C3AA 117.2(12) . . ?
C3AA C5 C19 122.2(10) . . ?
C28 O6 Cd1 91.6(9) . . ?
C28 O6 Li3 173.1(11) . 1_655 ?
Li3 O6 Cd1 91.9(7) 1_655 . ?
C34 C7 C12 121.8(10) 5_656 . ?
C54 C5AA C1AA 116.5(11) . . ?
C9 O10 Cd1 98.2(7) . . ?
C9 O10 Li3 161.4(10) . 1_655 ?
Li3 O10 Cd1 99.9(7) 1_655 . ?
O4 C13 O61 123.2(12) . . ?
O4 C13 C12 125.3(12) . . ?
O61 C13 C12 111.1(12) . . ?
O26 C14 C1AA 112.2(9) . . ?
O0AA C14 O26 120.2(10) . . ?
O0AA C14 C1AA 126.3(10) . . ?
C19 O16 Cd2 92.3(6) . . ?
C5 C19 Cd2 169.6(7) . . ?
O16 C19 Cd2 59.8(5) . . ?
O16 C19 C5 119.4(10) . . ?
O16 C19 O55 121.8(10) . . ?
O55 C19 Cd2 62.7(6) . . ?
O55 C19 C5 118.8(10) . . ?
C1AA C20 C3AA 121.3(11) . . ?
C3 C22 C31 120.4(12) . . ?
C6AA C23 C24 120.0 . . ?
C23 C6AA C32 120.0 . . ?
C6AA C32 C28 121.9(7) . . ?
C8 C32 C6AA 120.0 . . ?
C8 C32 C28 118.1(7) . . ?
C0AA C8 C32 120.0 . . ?
C24 C0AA C8 120.0 . . ?
C23 C24 C2AA 123.6(7) . 3_645 ?
C0AA C24 C23 120.0 . . ?
C0AA C24 C2AA 116.3(7) . 3_645 ?
C14 O26 Cd1 92.4(6) . . ?
C14 O26 Li3 168.2(10) . . ?
Li3 O26 Cd1 99.4(7) . . ?
O6 C28 C32 127.4(12) . . ?
O6 C28 O35 116.4(13) . . ?
O35 C28 C32 116.0(11) . . ?
C2AA O30 Cd2 80.3(8) . . ?
C22 C31 C3 119.9(12) . 7_756 ?
C7 C34 C12 123.1(11) 5_656 . ?
C28 O35 Cd1 100.6(8) . . ?
C2AA O39 Cd2 91.9(8) . . ?
C5 C54 C5AA 124.4(12) . . ?
C19 O55 Cd2 88.8(6) . . ?
C13 O61 Cd1 81.2(8) . . ?
C13 O61 Li3 169.2(12) . . ?
Li3 O61 Cd1 92.0(7) . . ?
C14 O0AA Cd1 93.5(7) . . ?
C22 C3 C31 119.8(11) . 7_756 ?
C22 C3 C9 119.1(11) . . ?
C31 C3 C9 121.1(12) 7_756 . ?
C5AA C1AA C14 114.7(10) . . ?
C20 C1AA C5AA 119.5(10) . . ?
C20 C1AA C14 125.5(10) . . ?
C20 C3AA C5 120.7(11) . . ?
O4AA C9 C3 118.7(11) . . ?
O10 C9 O4AA 116.6(11) . . ?
O10 C9 C3 124.6(11) . . ?
C24 C2AA Cd2 168(3) 3_355 . ?
O30 C2AA Cd2 72.9(7) . . ?
O30 C2AA C24 112(2) . 3_355 ?
O39 C2AA Cd2 60.8(7) . . ?
O39 C2AA C24 117(2) . 3_355 ?
O39 C2AA O30 130.8(12) . . ?
C7 C12 C13 118.2(11) . . ?
C34 C12 C7 115.1(10) . . ?
C34 C12 C13 126.7(12) . . ?
Cd1 Li3 Cd1 177.2(4) 1_455 . ?
O6 Li3 Cd1 129.9(9) 1_455 . ?
O6 Li3 Cd1 51.6(6) 1_455 1_455 ?
O10 Li3 Cd1 44.4(5) 1_455 1_455 ?
O10 Li3 Cd1 134.0(8) 1_455 . ?
O10 Li3 O6 96.0(10) 1_455 1_455 ?
O26 Li3 Cd1 45.3(5) . . ?
O26 Li3 Cd1 132.1(8) . 1_455 ?
O26 Li3 O6 122.1(13) . 1_455 ?
O26 Li3 O10 111.0(5) . 1_455 ?
O61 Li3 Cd1 52.7(6) . . ?
O61 Li3 Cd1 129.8(9) . 1_455 ?
O61 Li3 O6 110.0(6) . 1_455 ?
O61 Li3 O10 121.8(13) . 1_455 ?
O61 Li3 O26 97.9(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5608(15)
2 0.4392(15)

