#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106947.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4106947
loop_
_publ_author_name
'Shunichi Fukuzumi'
'Kei Ohkubo'
'Yuki Kawashima'
'Dong Sub Kim'
'Jung Su Park'
'Atanu Jana'
'Vincent M. Lynch'
'Dongho Kim'
'Jonathan L. Sessler'
_publ_section_title
;
 Ion-Controlled On-Off Switch of Electron Transfer from Tetrathiafulvalene
 Calix[4]pyrroles to Li+@C60
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15938
_journal_page_last               15941
_journal_paper_doi               10.1021/ja207588c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C130 H88 Cl5 Li N4 S24'
_chemical_formula_weight         2659.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.903(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8753(12)
_cell_length_b                   26.441(2)
_cell_length_c                   15.4218(15)
_cell_measurement_reflns_used    56744
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5772.0(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCX Mini with Mercury CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13510
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       plates
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         13510
_refine_ls_number_restraints     3352
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                9280
_reflns_number_total             13510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207588c_si_002.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C130 H88 N4 Cl5 S24 Li'
_cod_database_code               4106947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Cl1 Cl 0.24955(9) 0.2500 -0.12131(9) 0.0274(3) Uani 1 2 d S . .
S1 S 0.70796(7) 0.34870(4) -0.05564(7) 0.0255(2) Uani 1 1 d . . .
S2 S 0.61781(7) 0.42641(3) 0.03214(7) 0.0249(2) Uani 1 1 d . . .
S3 S 0.91283(7) 0.39249(4) 0.05653(8) 0.0321(3) Uani 1 1 d . . .
S4 S 0.82435(7) 0.46863(4) 0.14470(7) 0.0312(2) Uani 1 1 d . . .
S5 S 1.10371(8) 0.40140(5) 0.19647(8) 0.0425(3) Uani 1 1 d . . .
S6 S 1.00607(9) 0.48871(5) 0.29588(9) 0.0511(3) Uani 1 1 d . . .
S7 S 0.43486(7) 0.41911(4) 0.24136(7) 0.0268(2) Uani 1 1 d . . .
S8 S 0.34717(7) 0.34083(4) 0.33000(7) 0.0283(2) Uani 1 1 d . . .
S9 S 0.55742(7) 0.45935(4) 0.44085(7) 0.0299(2) Uani 1 1 d . . .
S10 S 0.47858(7) 0.37802(4) 0.52683(7) 0.0301(2) Uani 1 1 d . . .
S11 S 0.71023(12) 0.48335(6) 0.61912(10) 0.0738(5) Uani 1 1 d . B .
S12 S 0.62410(8) 0.39069(4) 0.70982(7) 0.0363(3) Uani 1 1 d . . .
N1 N 0.4468(2) 0.31264(11) -0.0687(2) 0.0209(7) Uani 1 1 d . . .
H1 H 0.3952 0.2955 -0.0831 0.025 Uiso 1 1 calc R . .
N2 N 0.3045(2) 0.31290(11) 0.0688(2) 0.0243(7) Uani 1 1 d . . .
H2 H 0.2825 0.2977 0.0173 0.029 Uiso 1 1 calc R . .
C1A C 0.5277(3) 0.29731(13) -0.0886(2) 0.0194(7) Uani 1 1 d . . .
C2A C 0.5921(3) 0.33565(13) -0.0548(3) 0.0211(8) Uani 1 1 d . . .
C3A C 0.5491(3) 0.37286(13) -0.0141(2) 0.0206(8) Uani 1 1 d . . .
C4A C 0.4581(3) 0.35826(13) -0.0235(2) 0.0201(7) Uani 1 1 d . . .
C5A C 0.3792(3) 0.38343(13) 0.0025(3) 0.0222(8) Uani 1 1 d . . .
C6A C 0.3587(3) 0.35638(13) 0.0816(3) 0.0216(8) Uani 1 1 d . . .
C7A C 0.3793(3) 0.36808(13) 0.1726(3) 0.0224(8) Uani 1 1 d . . .
C8A C 0.3375(3) 0.33138(14) 0.2147(2) 0.0217(8) Uani 1 1 d . . .
C9A C 0.2899(3) 0.29684(14) 0.1489(3) 0.0226(8) Uani 1 1 d . . .
C10A C 0.2336(4) 0.2500 0.1526(4) 0.0227(11) Uani 1 2 d S . .
C20A C 0.5316(4) 0.2500 -0.1422(4) 0.0240(11) Uani 1 2 d S . .
C21A C 0.4076(3) 0.43814(14) 0.0321(3) 0.0274(9) Uani 1 1 d . . .
H21A H 0.4633 0.4380 0.0841 0.041 Uiso 1 1 calc R . .
H21B H 0.3570 0.4545 0.0476 0.041 Uiso 1 1 calc R . .
H21C H 0.4202 0.4561 -0.0171 0.041 Uiso 1 1 calc R . .
C22A C 0.2879(3) 0.38561(15) -0.0808(3) 0.0272(9) Uani 1 1 d . . .
H22A H 0.3001 0.4047 -0.1290 0.041 Uiso 1 1 calc R . .
H22B H 0.2383 0.4016 -0.0630 0.041 Uiso 1 1 calc R . .
H22C H 0.2690 0.3519 -0.1016 0.041 Uiso 1 1 calc R . .
C23A C 0.1401(4) 0.2500 0.0738(4) 0.0293(13) Uani 1 2 d S . .
H23A H 0.1535 0.2500 0.0167 0.044 Uiso 1 2 calc SR . .
H23B H 0.1043 0.2796 0.0777 0.044 Uiso 0.50 1 calc PR . .
H23C H 0.1043 0.2204 0.0777 0.044 Uiso 0.50 1 calc PR . .
C24A C 0.2094(4) 0.2500 0.2442(4) 0.0305(13) Uani 1 2 d S . .
H24A H 0.2669 0.2500 0.2943 0.046 Uiso 1 2 calc SR . .
H24B H 0.1733 0.2204 0.2473 0.046 Uiso 0.50 1 calc PR . .
H24C H 0.1733 0.2796 0.2473 0.046 Uiso 0.50 1 calc PR . .
C27A C 0.4492(4) 0.2500 -0.2322(4) 0.0324(13) Uani 1 2 d S . .
H27A H 0.3903 0.2500 -0.2189 0.049 Uiso 1 2 calc SR . .
H27B H 0.4531 0.2204 -0.2668 0.049 Uiso 0.50 1 calc PR . .
H27C H 0.4531 0.2796 -0.2668 0.049 Uiso 0.50 1 calc PR . .
C28A C 0.6242(4) 0.2500 -0.1676(4) 0.0293(13) Uani 1 2 d S . .
H28A H 0.6772 0.2500 -0.1131 0.044 Uiso 1 2 calc SR . .
H28B H 0.6264 0.2796 -0.2028 0.044 Uiso 0.50 1 calc PR . .
H28C H 0.6264 0.2204 -0.2028 0.044 Uiso 0.50 1 calc PR . .
C29A C 0.7228(3) 0.40028(13) 0.0212(3) 0.0232(8) Uani 1 1 d . . .
C30A C 0.8074(3) 0.41793(14) 0.0665(3) 0.0261(8) Uani 1 1 d . . .
C31A C 0.9869(3) 0.42276(16) 0.1557(3) 0.0322(10) Uani 1 1 d . . .
C32A C 0.9466(3) 0.45733(16) 0.1943(3) 0.0335(10) Uani 1 1 d . . .
C33A C 1.1390(3) 0.41014(17) 0.0943(3) 0.0396(11) Uani 1 1 d . . .
H33A H 1.2033 0.3982 0.1065 0.048 Uiso 1 1 calc R . .
H33B H 1.0988 0.3894 0.0459 0.048 Uiso 1 1 calc R . .
C34A C 1.1337(3) 0.46416(17) 0.0616(3) 0.0364(10) Uani 1 1 d . . .
H34A H 1.0694 0.4762 0.0492 0.044 Uiso 1 1 calc R . .
H34B H 1.1490 0.4651 0.0048 0.044 Uiso 1 1 calc R . .
C35A C 1.2000(3) 0.49959(18) 0.1296(3) 0.0472(12) Uani 1 1 d . . .
H35A H 1.1827 0.5006 0.1846 0.071 Uiso 1 1 calc R . .
H35B H 1.1954 0.5329 0.1040 0.071 Uiso 1 1 calc R . .
H35C H 1.2637 0.4876 0.1431 0.071 Uiso 1 1 calc R . .
C36A C 0.9696(5) 0.5542(2) 0.2675(4) 0.0755(19) Uani 1 1 d D A .
H36A H 0.9012 0.5555 0.2457 0.091 Uiso 1 1 calc R . .
H36B H 0.9904 0.5744 0.3227 0.091 Uiso 1 1 calc R . .
C37A C 1.0068(6) 0.5773(2) 0.1979(5) 0.100(3) Uani 1 1 d D . .
H37C H 1.0090 0.5511 0.1555 0.120 Uiso 0.41 1 d PR A .
H37D H 0.9642 0.6029 0.1649 0.120 Uiso 0.41 1 d PR . .
H37A H 0.9772 0.5601 0.1415 0.120 Uiso 0.59 1 d PR . .
H37B H 1.0730 0.5695 0.2152 0.120 Uiso 0.59 1 d PR . .
C38A C 0.9980(8) 0.6307(4) 0.1786(8) 0.080(3) Uani 0.59 1 d PDU A 1
H38A H 1.0086 0.6492 0.2344 0.119 Uiso 0.59 1 calc PR A 1
H38B H 0.9356 0.6379 0.1388 0.119 Uiso 0.59 1 calc PR A 1
H38C H 1.0438 0.6407 0.1496 0.119 Uiso 0.59 1 calc PR A 1
C38B C 1.0988(9) 0.6006(6) 0.2295(10) 0.076(4) Uani 0.41 1 d PDU A 2
H38D H 1.1151 0.6140 0.1785 0.115 Uiso 0.41 1 calc PR A 2
H38E H 1.1448 0.5758 0.2600 0.115 Uiso 0.41 1 calc PR A 2
H38F H 1.0978 0.6274 0.2711 0.115 Uiso 0.41 1 calc PR A 2
C39A C 0.4294(3) 0.39097(14) 0.3433(3) 0.0249(8) Uani 1 1 d . . .
C40A C 0.4805(3) 0.40696(15) 0.4250(3) 0.0265(8) Uani 1 1 d . . .
C41A C 0.6165(3) 0.44612(15) 0.5558(3) 0.0311(9) Uani 1 1 d . . .
C42A C 0.5813(3) 0.40903(15) 0.5955(3) 0.0295(9) Uani 1 1 d . . .
C43A C 0.7364(3) 0.52615(17) 0.5421(4) 0.0455(12) Uani 1 1 d D . .
H43C H 0.7831 0.5486 0.5796 0.055 Uiso 0.65 1 d PR B .
H43D H 0.6801 0.5460 0.5188 0.055 Uiso 0.65 1 d PR . .
H43A H 0.7705 0.5547 0.5747 0.055 Uiso 0.35 1 d PR . .
H43B H 0.6789 0.5381 0.4991 0.055 Uiso 0.35 1 d PR . .
C44A C 0.7973(7) 0.5019(6) 0.4917(7) 0.080(4) Uani 0.65 1 d PDU B 1
H44A H 0.8499 0.4853 0.5359 0.096 Uiso 0.65 1 calc PR B 1
H44B H 0.7605 0.4759 0.4521 0.096 Uiso 0.65 1 calc PR B 1
C45A C 0.8349(9) 0.5358(6) 0.4369(8) 0.103(4) Uani 0.65 1 d PDU B 1
H45A H 0.7879 0.5605 0.4078 0.155 Uiso 0.65 1 calc PR B 1
H45B H 0.8518 0.5167 0.3913 0.155 Uiso 0.65 1 calc PR B 1
H45C H 0.8899 0.5527 0.4753 0.155 Uiso 0.65 1 calc PR B 1
C44B C 0.7688(12) 0.5071(15) 0.4647(16) 0.086(5) Uani 0.35 1 d PDU B 2
H44C H 0.7441 0.4732 0.4497 0.104 Uiso 0.35 1 calc PR B 2
H44D H 0.7401 0.5282 0.4119 0.104 Uiso 0.35 1 calc PR B 2
C45B C 0.8694(10) 0.5056(11) 0.4784(14) 0.099(6) Uani 0.35 1 d PDU B 2
H45D H 0.8987 0.5349 0.5122 0.149 Uiso 0.35 1 calc PR B 2
H45E H 0.8807 0.5053 0.4204 0.149 Uiso 0.35 1 calc PR B 2
H45F H 0.8956 0.4756 0.5117 0.149 Uiso 0.35 1 calc PR B 2
C46A C 0.5630(3) 0.43639(15) 0.7605(3) 0.0339(10) Uani 1 1 d . . .
H46A H 0.5928 0.4363 0.8260 0.041 Uiso 1 1 calc R . .
H46B H 0.5718 0.4698 0.7385 0.041 Uiso 1 1 calc R . .
C47A C 0.4587(3) 0.42741(17) 0.7414(3) 0.0406(11) Uani 1 1 d . . .
H47A H 0.4495 0.3958 0.7695 0.049 Uiso 1 1 calc R . .
H47B H 0.4292 0.4241 0.6761 0.049 Uiso 1 1 calc R . .
C48A C 0.4106(4) 0.46973(18) 0.7768(3) 0.0459(12) Uani 1 1 d . . .
H48A H 0.4411 0.4741 0.8410 0.069 Uiso 1 1 calc R . .
H48B H 0.3454 0.4613 0.7664 0.069 Uiso 1 1 calc R . .
H48C H 0.4150 0.5006 0.7455 0.069 Uiso 1 1 calc R . .
Li1 Li 0.725(3) 0.2311(16) 0.318(3) 0.179(19) Uiso 0.50 1 d P C -1
C1 C 1.0293(8) 0.2320(4) 0.5197(9) 0.067(4) Uani 0.50 1 d PDU C -1
C2 C 1.0395(11) 0.2777(5) 0.4742(9) 0.080(5) Uani 0.50 1 d PDU C -1
C3 C 0.9943(8) 0.3244(5) 0.4834(8) 0.066(4) Uani 0.50 1 d PDU C -1
C4 C 0.9448(8) 0.3249(5) 0.5497(8) 0.070(4) Uani 0.50 1 d PDU C -1
C5 C 0.9335(8) 0.2802(4) 0.5978(9) 0.070(4) Uani 0.50 1 d PDU C -1
C6 C 0.9752(9) 0.2333(3) 0.5817(8) 0.080(5) Uani 0.50 1 d PDU C -1
C7 C 1.0232(10) 0.1938(5) 0.4518(8) 0.066(4) Uani 0.50 1 d PDU C -1
C8 C 1.0219(9) 0.2120(3) 0.3641(8) 0.051(3) Uani 0.50 1 d PDU C -1
C9 C 1.0341(10) 0.2651(3) 0.3822(8) 0.059(4) Uani 0.50 1 d PDU C -1
C10 C 0.9911(11) 0.2982(5) 0.3089(8) 0.050(4) Uani 0.50 1 d PDU C -1
C11 C 0.9461(8) 0.3437(4) 0.3236(7) 0.057(3) Uani 0.50 1 d PDU C -1
C12 C 0.9469(8) 0.3585(5) 0.4123(8) 0.058(4) Uani 0.50 1 d PDU C -1
C13 C 0.8648(8) 0.3778(4) 0.4298(8) 0.045(3) Uani 0.50 1 d PDU C -1
C14 C 0.8649(7) 0.3579(4) 0.5153(7) 0.043(3) Uani 0.50 1 d PDU C -1
C15 C 0.7780(6) 0.3448(3) 0.5307(6) 0.035(2) Uani 0.50 1 d PDU C -1
C16 C 0.7697(8) 0.2995(4) 0.5779(8) 0.043(3) Uani 0.50 1 d PDU C -1
C17 C 0.8462(9) 0.2657(3) 0.6110(11) 0.072(5) Uani 0.50 1 d PDU C -1
C18 C 0.8289(7) 0.2124(4) 0.5997(8) 0.045(3) Uani 0.50 1 d PDU C -1
C19 C 0.9117(8) 0.1929(4) 0.5822(10) 0.078(4) Uani 0.50 1 d PDU C -1
C20 C 0.9091(10) 0.1529(5) 0.5190(10) 0.072(5) Uani 0.50 1 d PDU C -1
C21 C 0.9601(13) 0.1520(6) 0.4540(12) 0.076(5) Uani 0.50 1 d PDU C -1
C22 C 0.8978(10) 0.1302(4) 0.3648(9) 0.056(3) Uani 0.50 1 d PU C -1
C23 C 0.9002(7) 0.1517(4) 0.2851(8) 0.043(3) Uani 0.50 1 d PDU C -1
C24 C 0.9633(9) 0.1927(5) 0.2849(10) 0.042(3) Uani 0.50 1 d PDU C -1
C25 C 0.9121(11) 0.2248(7) 0.2119(15) 0.060(6) Uani 0.50 1 d PDU C -1
C26 C 0.9336(11) 0.2770(7) 0.2254(12) 0.042(4) Uani 0.50 1 d PDU C -1
C27 C 0.8539(7) 0.3100(5) 0.1901(10) 0.063(4) Uani 0.50 1 d PDU C -1
C28 C 0.8595(8) 0.3509(4) 0.2524(9) 0.051(4) Uani 0.50 1 d PDU C -1
C29 C 0.7748(8) 0.3698(4) 0.2649(9) 0.053(3) Uani 0.50 1 d PDU C -1
C30 C 0.7801(10) 0.3832(4) 0.3569(9) 0.038(3) Uani 0.50 1 d PU C -1
C31 C 0.6927(8) 0.3690(4) 0.3789(8) 0.048(3) Uani 0.50 1 d PU C -1
C32 C 0.6902(6) 0.3498(4) 0.4596(8) 0.038(3) Uani 0.50 1 d PDU C -1
C33 C 0.6317(9) 0.3077(5) 0.4649(7) 0.045(3) Uani 0.50 1 d PDU C -1
C34 C 0.6791(13) 0.2779(9) 0.5329(15) 0.058(5) Uani 0.50 1 d PDU C -1
C35 C 0.6586(14) 0.2255(8) 0.5193(14) 0.051(4) Uani 0.50 1 d PDU C -1
C36 C 0.7381(9) 0.1924(6) 0.5529(11) 0.077(5) Uani 0.50 1 d PDU C -1
C37 C 0.7320(8) 0.1513(5) 0.4910(9) 0.052(4) Uani 0.50 1 d PDU C -1
C38 C 0.8173(9) 0.1318(4) 0.4795(9) 0.059(3) Uani 0.50 1 d PDU C -1
C39 C 0.8169(12) 0.1192(5) 0.3889(12) 0.055(4) Uani 0.50 1 d PU C -1
C40 C 0.7269(9) 0.1242(4) 0.3135(9) 0.062(3) Uani 0.50 1 d PDU C -1
C41 C 0.7247(8) 0.1449(5) 0.2279(9) 0.053(3) Uani 0.50 1 d PDU C -1
C42 C 0.8118(7) 0.1573(4) 0.2134(7) 0.042(3) Uani 0.50 1 d PDU C -1
C43 C 0.8218(8) 0.2025(4) 0.1673(9) 0.051(3) Uani 0.50 1 d PDU C -1
C44 C 0.7466(8) 0.2368(3) 0.1306(10) 0.076(5) Uani 0.50 1 d PDU C -1
C45 C 0.7628(7) 0.2898(3) 0.1456(7) 0.041(3) Uani 0.50 1 d PDU C -1
C46 C 0.6805(8) 0.3093(4) 0.1621(9) 0.072(4) Uani 0.50 1 d PDU C -1
C47 C 0.6824(9) 0.3498(6) 0.2235(10) 0.075(5) Uani 0.50 1 d PDU C -1
C48 C 0.6285(10) 0.3487(5) 0.2856(11) 0.068(4) Uani 0.50 1 d PDU C -1
C49 C 0.5705(9) 0.3075(4) 0.2939(7) 0.069(4) Uani 0.50 1 d PDU C -1
C50 C 0.5717(7) 0.2885(3) 0.3805(7) 0.048(3) Uani 0.50 1 d PDU C -1
C51 C 0.5558(9) 0.2356(3) 0.3623(7) 0.053(4) Uani 0.50 1 d PDU C -1
C52 C 0.6035(10) 0.2033(4) 0.4360(8) 0.052(4) Uani 0.50 1 d PDU C -1
C53 C 0.6464(9) 0.1575(4) 0.4186(8) 0.064(4) Uani 0.50 1 d PDU C -1
C54 C 0.6440(9) 0.1456(5) 0.3275(8) 0.062(4) Uani 0.50 1 d PDU C -1
C55 C 0.6471(8) 0.1788(4) 0.1944(8) 0.071(4) Uani 0.50 1 d PDU C -1
C56 C 0.6608(8) 0.2222(4) 0.1448(8) 0.059(3) Uani 0.50 1 d PDU C -1
C57 C 0.6181(9) 0.2684(4) 0.1624(9) 0.087(5) Uani 0.50 1 d PDU C -1
C58 C 0.5635(8) 0.2709(4) 0.2242(7) 0.056(3) Uani 0.50 1 d PDU C -1
C59 C 0.5526(9) 0.2259(4) 0.2703(8) 0.071(4) Uani 0.50 1 d PDU C -1
C60 C 0.5931(9) 0.1788(5) 0.2567(8) 0.073(4) Uani 0.50 1 d PDU C -1
Cl1A Cl -0.1048(2) 0.2447(5) -0.0461(3) 0.126(2) Uani 0.50 1 d PDU D -1
Cl2A Cl 0.0019(3) 0.27200(15) -0.1660(3) 0.0964(13) Uani 0.50 1 d PDU D -1
C1AA C -0.1045(9) 0.2685(6) -0.1473(9) 0.101(6) Uani 0.50 1 d PDU D -1
H1AA H -0.1313 0.3022 -0.1533 0.121 Uiso 0.50 1 calc PR D -1
H1AB H -0.1460 0.2478 -0.1951 0.121 Uiso 0.50 1 calc PR D -1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
C2A S1 C29A 93.82(17) .
C29A S2 C3A 93.81(17) .
C30A S3 C31A 95.0(2) .
C32A S4 C30A 94.5(2) .
C31A S5 C33A 99.6(2) .
C32A S6 C36A 101.8(2) .
C7A S7 C39A 94.12(18) .
C8A S8 C39A 93.55(18) .
C41A S9 C40A 94.92(19) .
C40A S10 C42A 94.87(19) .
C41A S11 C43A 106.8(2) .
C42A S12 C46A 99.96(19) .
C4A N1 C1A 112.8(3) .
C4A N1 H1 123.6 .
C1A N1 H1 123.6 .
C6A N2 C9A 111.9(3) .
C6A N2 H2 124.1 .
C9A N2 H2 124.1 .
C2A C1A N1 104.5(3) .
C2A C1A C20A 132.4(4) .
N1 C1A C20A 122.9(3) .
C1A C2A C3A 108.7(3) .
C1A C2A S1 135.0(3) .
C3A C2A S1 116.2(3) .
C4A C3A C2A 108.8(3) .
C4A C3A S2 134.3(3) .
C2A C3A S2 116.8(3) .
C3A C4A N1 105.2(3) .
C3A C4A C5A 132.2(3) .
N1 C4A C5A 122.5(3) .
C4A C5A C6A 111.7(3) .
C4A C5A C21A 109.3(3) .
C6A C5A C21A 108.0(3) .
C4A C5A C22A 110.5(3) .
C6A C5A C22A 109.8(3) .
C21A C5A C22A 107.5(3) .
C7A C6A N2 105.6(3) .
C7A C6A C5A 132.4(3) .
N2 C6A C5A 121.9(3) .
C6A C7A C8A 108.8(3) .
C6A C7A S7 134.7(3) .
C8A C7A S7 116.2(3) .
C9A C8A C7A 108.3(3) .
C9A C8A S8 134.3(3) .
C7A C8A S8 117.2(3) .
N2 C9A C8A 105.4(3) .
N2 C9A C10A 121.8(4) .
C8A C9A C10A 132.7(4) .
C9A C10A C9A 110.6(4) 4_565
C9A C10A C23A 110.3(3) 4_565
C9A C10A C23A 110.3(3) .
C9A C10A C24A 108.7(3) 4_565
C9A C10A C24A 108.7(3) .
C23A C10A C24A 108.2(4) .
C1A C20A C1A 111.8(4) 4_565
C1A C20A C28A 109.1(3) 4_565
C1A C20A C28A 109.1(3) .
C1A C20A C27A 109.8(3) 4_565
C1A C20A C27A 109.8(3) .
C28A C20A C27A 107.1(4) .
C5A C21A H21A 109.5 .
C5A C21A H21B 109.5 .
H21A C21A H21B 109.5 .
C5A C21A H21C 109.5 .
H21A C21A H21C 109.5 .
H21B C21A H21C 109.5 .
C5A C22A H22A 109.5 .
C5A C22A H22B 109.5 .
H22A C22A H22B 109.5 .
C5A C22A H22C 109.5 .
H22A C22A H22C 109.5 .
H22B C22A H22C 109.5 .
C10A C23A H23A 109.5 .
C10A C23A H23B 109.5 .
H23A C23A H23B 109.5 .
C10A C23A H23C 109.5 .
H23A C23A H23C 109.5 .
H23B C23A H23C 109.5 .
C10A C24A H24A 109.5 .
C10A C24A H24B 109.5 .
H24A C24A H24B 109.5 .
C10A C24A H24C 109.5 .
H24A C24A H24C 109.5 .
H24B C24A H24C 109.5 .
C20A C27A H27A 109.5 .
C20A C27A H27B 109.5 .
H27A C27A H27B 109.5 .
C20A C27A H27C 109.5 .
H27A C27A H27C 109.5 .
H27B C27A H27C 109.5 .
C20A C28A H28A 109.5 .
C20A C28A H28B 109.5 .
H28A C28A H28B 109.5 .
C20A C28A H28C 109.5 .
H28A C28A H28C 109.5 .
H28B C28A H28C 109.5 .
C30A C29A S2 122.6(3) .
C30A C29A S1 121.7(3) .
S2 C29A S1 115.7(2) .
C29A C30A S3 123.3(3) .
C29A C30A S4 122.7(3) .
S3 C30A S4 114.0(2) .
C32A C31A S5 126.5(4) .
C32A C31A S3 116.7(3) .
S5 C31A S3 116.7(3) .
C31A C32A S6 123.5(3) .
C31A C32A S4 117.9(3) .
S6 C32A S4 118.4(3) .
C34A C33A S5 114.2(3) .
C34A C33A H33A 108.7 .
S5 C33A H33A 108.7 .
C34A C33A H33B 108.7 .
S5 C33A H33B 108.7 .
H33A C33A H33B 107.6 .
C33A C34A C35A 113.3(4) .
C33A C34A H34A 108.9 .
C35A C34A H34A 108.9 .
C33A C34A H34B 108.9 .
C35A C34A H34B 108.9 .
H34A C34A H34B 107.7 .
C34A C35A H35A 109.5 .
C34A C35A H35B 109.5 .
H35A C35A H35B 109.5 .
C34A C35A H35C 109.5 .
H35A C35A H35C 109.5 .
H35B C35A H35C 109.5 .
C37A C36A S6 114.5(5) .
C37A C36A H36A 108.6 .
S6 C36A H36A 108.6 .
C37A C36A H36B 108.6 .
S6 C36A H36B 108.6 .
H36A C36A H36B 107.6 .
C38A C37A C36A 121.5(7) .
C38B C37A C36A 117.2(8) .
C38B C37A H37C 108.0 .
C36A C37A H37C 107.2 .
C38B C37A H37D 106.4 .
C36A C37A H37D 110.0 .
H37C C37A H37D 107.6 .
C38A C37A H37A 106.8 .
C36A C37A H37A 107.0 .
C38A C37A H37B 106.8 .
C36A C37A H37B 106.8 .
H37A C37A H37B 107.2 .
C37A C38A H38A 109.5 .
C37A C38A H38B 109.5 .
C37A C38A H38C 109.5 .
C37A C38B H38D 109.5 .
H37B C38B H38D 109.4 .
C37A C38B H38E 109.5 .
H38D C38B H38E 109.5 .
C37A C38B H38F 109.5 .
H38D C38B H38F 109.5 .
H38E C38B H38F 109.5 .
C40A C39A S7 122.9(3) .
C40A C39A S8 121.5(3) .
S7 C39A S8 115.6(2) .
C39A C40A S10 123.3(3) .
C39A C40A S9 122.7(3) .
S10 C40A S9 114.0(2) .
C42A C41A S11 121.0(3) .
C42A C41A S9 117.4(3) .
S11 C41A S9 121.3(2) .
C41A C42A S12 126.0(3) .
C41A C42A S10 116.8(3) .
S12 C42A S10 117.1(2) .
C44B C43A S11 120.6(17) .
C44A C43A S11 111.5(7) .
C44B C43A H43C 109.6 .
S11 C43A H43C 104.9 .
C44B C43A H43D 110.0 .
S11 C43A H43D 104.7 .
H43C C43A H43D 105.9 .
C44B C43A H43A 115.6 .
C44A C43A H43A 107.5 .
S11 C43A H43A 109.9 .
C44A C43A H43B 109.5 .
S11 C43A H43B 110.0 .
H43A C43A H43B 108.5 .
C45A C44A C43A 115.9(11) .
C45A C44A H44A 108.3 .
C43A C44A H44A 108.3 .
C45A C44A H44B 108.3 .
C43A C44A H44B 108.3 .
H44A C44A H44B 107.4 .
C45B C44B C43A 117.6(12) .
C45B C44B H44C 108.0 .
C43A C44B H44C 108.0 .
C45B C44B H44D 107.8 .
C43A C44B H44D 107.8 .
H44C C44B H44D 107.2 .
C44B C45B H45D 109.5 .
C44B C45B H45E 109.5 .
H45D C45B H45E 109.5 .
C44B C45B H45F 109.4 .
H45D C45B H45F 109.5 .
H45E C45B H45F 109.5 .
C47A C46A S12 115.5(3) .
C47A C46A H46A 108.4 .
S12 C46A H46A 108.4 .
C47A C46A H46B 108.4 .
S12 C46A H46B 108.4 .
H46A C46A H46B 107.5 .
C46A C47A C48A 112.6(4) .
C46A C47A H47A 109.1 .
C48A C47A H47A 109.1 .
C46A C47A H47B 109.1 .
C48A C47A H47B 109.1 .
H47A C47A H47B 107.8 .
C47A C48A H48A 109.5 .
C47A C48A H48B 109.5 .
H48A C48A H48B 109.5 .
C47A C48A H48C 109.5 .
H48A C48A H48C 109.5 .
H48B C48A H48C 109.5 .
C60 Li1 C55 35.5(7) .
C60 Li1 C59 34.6(7) .
C55 Li1 C59 60.9(12) .
C60 Li1 C56 61.9(12) .
C55 Li1 C56 33.5(7) .
C59 Li1 C56 70.2(13) .
C60 Li1 C54 33.1(6) .
C55 Li1 C54 53.9(10) .
C59 Li1 C54 60.3(11) .
C56 Li1 C54 87.1(14) .
C60 Li1 C58 60.2(11) .
C55 Li1 C58 69.5(13) .
C59 Li1 C58 32.4(6) .
C56 Li1 C58 58.3(10) .
C54 Li1 C58 91.1(15) .
C60 Li1 C57 70.0(13) .
C55 Li1 C57 58.1(11) .
C59 Li1 C57 57.6(10) .
C56 Li1 C57 32.2(6) .
C54 Li1 C57 102.7(16) .
C58 Li1 C57 31.7(6) .
C60 Li1 C41 54.6(10) .
C55 Li1 C41 32.2(6) .
C59 Li1 C41 87.9(14) .
C56 Li1 C41 55.7(10) .
C54 Li1 C41 50.0(9) .
C58 Li1 C41 101.7(16) .
C57 Li1 C41 86.7(14) .
C6 C1 C2 118.3(9) .
C6 C1 C7 125.7(12) .
C2 C1 C7 103.3(12) .
C1 C2 C3 123.8(11) .
C1 C2 C9 107.8(11) .
C3 C2 C9 114.4(11) .
C12 C3 C4 107.6(10) .
C12 C3 C2 127.2(11) .
C4 C3 C2 116.0(11) .
C5 C4 C3 122.0(11) .
C5 C4 C14 118.5(9) .
C3 C4 C14 106.8(10) .
C17 C5 C4 123.6(10) .
C17 C5 C6 104.6(10) .
C4 C5 C6 119.7(11) .
C19 C6 C1 119.6(10) .
C19 C6 C5 108.8(11) .
C1 C6 C5 119.8(10) .
C8 C7 C1 115.6(12) .
C8 C7 C21 117.1(11) .
C1 C7 C21 114.4(12) .
C24 C8 C7 122.6(11) .
C24 C8 C9 123.4(13) .
C7 C8 C9 100.5(10) .
C10 C9 C8 116.9(12) .
C10 C9 C2 121.1(10) .
C8 C9 C2 112.7(10) .
C9 C10 C26 118.4(13) .
C9 C10 C11 120.9(11) .
C26 C10 C11 107.2(10) .
C12 C11 C28 116.3(11) .
C12 C11 C10 121.3(11) .
C28 C11 C10 110.2(9) .
C11 C12 C13 121.9(11) .
C11 C12 C3 114.9(10) .
C13 C12 C3 109.2(10) .
C30 C13 C14 121.6(10) .
C30 C13 C12 119.4(11) .
C14 C13 C12 106.7(9) .
C13 C14 C15 120.1(9) .
C13 C14 C4 109.5(9) .
C15 C14 C4 118.6(9) .
C16 C15 C14 120.9(9) .
C16 C15 C32 105.4(9) .
C14 C15 C32 120.7(9) .
C17 C16 C15 121.9(10) .
C17 C16 C34 117.1(14) .
C15 C16 C34 107.8(11) .
C16 C17 C5 116.4(9) .
C16 C17 C18 118.9(11) .
C5 C17 C18 112.6(10) .
C36 C18 C17 122.3(12) .
C36 C18 C19 120.4(11) .
C17 C18 C19 104.1(10) .
C6 C19 C20 115.5(11) .
C6 C19 C18 109.8(10) .
C20 C19 C18 123.3(11) .
C38 C20 C21 109.9(13) .
C38 C20 C19 113.6(12) .
C21 C20 C19 125.4(13) .
C20 C21 C7 119.2(13) .
C20 C21 C22 109.5(15) .
C7 C21 C22 119.1(13) .
C23 C22 C39 126.2(13) .
C23 C22 C21 118.7(12) .
C39 C22 C21 100.0(12) .
C22 C23 C24 121.0(11) .
C22 C23 C42 117.6(11) .
C24 C23 C42 111.3(10) .
C8 C24 C25 121.4(13) .
C8 C24 C23 121.3(11) .
C25 C24 C23 105.1(11) .
C26 C25 C24 115.0(16) .
C26 C25 C43 127.3(16) .
C24 C25 C43 109.0(11) .
C25 C26 C10 124.2(19) .
C25 C26 C27 114.4(16) .
C10 C26 C27 107.4(11) .
C45 C27 C28 117.2(10) .
C45 C27 C26 120.4(12) .
C28 C27 C26 109.5(10) .
C29 C28 C11 124.7(11) .
C29 C28 C27 119.1(11) .
C11 C28 C27 105.6(9) .
C28 C29 C47 125.3(11) .
C28 C29 C30 115.9(11) .
C47 C29 C30 106.7(10) .
C13 C30 C29 121.7(11) .
C13 C30 C31 114.8(11) .
C29 C30 C31 112.0(11) .
C32 C31 C30 125.2(10) .
C32 C31 C48 122.4(10) .
C30 C31 C48 102.0(10) .
C31 C32 C15 117.5(10) .
C31 C32 C33 122.3(10) .
C15 C32 C33 108.2(9) .
C34 C33 C50 122.7(14) .
C34 C33 C32 108.8(10) .
C50 C33 C32 116.4(9) .
C33 C34 C35 115.1(18) .
C33 C34 C16 109.7(13) .
C35 C34 C16 126(2) .
C34 C35 C52 125(2) .
C34 C35 C36 115(2) .
C52 C35 C36 104.8(12) .
C18 C36 C37 118.5(12) .
C18 C36 C35 120.2(14) .
C37 C36 C35 110.3(11) .
C53 C37 C38 124.0(12) .
C53 C37 C36 107.1(10) .
C38 C37 C36 118.6(12) .
C20 C38 C37 125.2(12) .
C20 C38 C39 102.8(11) .
C37 C38 C39 117.7(12) .
C22 C39 C38 117.8(13) .
C22 C39 C40 114.6(14) .
C38 C39 C40 118.3(14) .
C41 C40 C54 102.3(10) .
C41 C40 C39 121.3(12) .
C54 C40 C39 121.9(12) .
C42 C41 C40 118.3(10) .
C42 C41 C55 118.3(10) .
C40 C41 C55 111.3(10) .
C42 C41 Li1 91.7(12) .
C40 C41 Li1 81.3(12) .
C55 C41 Li1 61.5(12) .
C41 C42 C43 120.9(10) .
C41 C42 C23 121.1(10) .
C43 C42 C23 105.1(10) .
C44 C43 C42 123.2(10) .
C44 C43 C25 115.9(11) .
C42 C43 C25 109.4(11) .
C56 C44 C43 113.7(10) .
C56 C44 C45 111.0(9) .
C43 C44 C45 119.3(10) .
C27 C45 C46 121.5(9) .
C27 C45 C44 122.4(11) .
C46 C45 C44 105.9(9) .
C47 C46 C45 123.3(11) .
C47 C46 C57 116.7(11) .
C45 C46 C57 108.7(10) .
C46 C47 C48 122.1(13) .
C46 C47 C29 113.4(12) .
C48 C47 C29 111.7(11) .
C49 C48 C47 123.9(13) .
C49 C48 C31 113.5(11) .
C47 C48 C31 107.5(11) .
C48 C49 C50 121.6(10) .
C48 C49 C58 111.0(11) .
C50 C49 C58 116.4(11) .
C49 C50 C33 123.7(9) .
C49 C50 C51 102.0(9) .
C33 C50 C51 123.1(11) .
C52 C51 C59 122.7(9) .
C52 C51 C50 114.7(10) .
C59 C51 C50 108.9(9) .
C35 C52 C51 118.7(13) .
C35 C52 C53 110.7(11) .
C51 C52 C53 119.9(10) .
C37 C53 C54 119.5(11) .
C37 C53 C52 107.1(10) .
C54 C53 C52 119.5(11) .
C60 C54 C53 117.7(11) .
C60 C54 C40 114.1(10) .
C53 C54 C40 118.2(11) .
C60 C54 Li1 64.2(12) .
C53 C54 Li1 89.6(13) .
C40 C54 Li1 84.3(12) .
C41 C55 C56 117.8(10) .
C41 C55 C60 108.4(10) .
C56 C55 C60 124.1(11) .
C41 C55 Li1 86.3(13) .
C56 C55 Li1 81.1(13) .
C60 C55 Li1 72.0(13) .
C44 C56 C55 126.0(10) .
C44 C56 C57 105.6(10) .
C55 C56 C57 115.9(9) .
C44 C56 Li1 94.2(14) .
C55 C56 Li1 65.4(12) .
C57 C56 Li1 76.7(13) .
C46 C57 C58 118.0(11) .
C46 C57 C56 108.6(11) .
C58 C57 C56 122.5(9) .
C46 C57 Li1 94.4(13) .
C58 C57 Li1 73.5(12) .
C56 C57 Li1 71.1(12) .
C59 C58 C49 100.6(10) .
C59 C58 C57 118.0(9) .
C49 C58 C57 127.4(11) .
C59 C58 Li1 67.2(13) .
C49 C58 Li1 90.8(12) .
C57 C58 Li1 74.7(12) .
C58 C59 C60 122.6(10) .
C58 C59 C51 111.9(9) .
C60 C59 C51 114.6(10) .
C58 C59 Li1 80.4(13) .
C60 C59 Li1 69.0(12) .
C51 C59 Li1 88.9(13) .
C54 C60 C59 125.1(11) .
C54 C60 C55 103.8(10) .
C59 C60 C55 116.7(11) .
C54 C60 Li1 82.7(13) .
C59 C60 Li1 76.4(13) .
C55 C60 Li1 72.5(14) .
Cl1A C1AA Cl2A 116.5(9) .
Cl1A C1AA H1AA 108.2 .
Cl2A C1AA H1AA 108.2 .
Cl1A C1AA H1AB 108.2 .
Cl2A C1AA H1AB 108.2 .
H1AA C1AA H1AB 107.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2A 1.761(4) .
S1 C29A 1.775(4) .
S2 C29A 1.762(4) .
S2 C3A 1.763(4) .
S3 C30A 1.756(4) .
S3 C31A 1.777(4) .
S4 C32A 1.769(4) .
S4 C30A 1.769(4) .
S5 C31A 1.749(4) .
S5 C33A 1.821(5) .
S6 C32A 1.753(4) .
S6 C36A 1.827(7) .
S7 C7A 1.757(4) .
S7 C39A 1.763(4) .
S8 C8A 1.757(4) .
S8 C39A 1.773(4) .
S9 C41A 1.755(4) .
S9 C40A 1.765(4) .
S10 C40A 1.756(4) .
S10 C42A 1.770(4) .
S11 C41A 1.740(4) .
S11 C43A 1.769(5) .
S12 C42A 1.749(4) .
S12 C46A 1.825(4) .
N1 C4A 1.378(4) .
N1 C1A 1.391(4) .
N1 H1 0.8600 .
N2 C6A 1.383(5) .
N2 C9A 1.385(5) .
N2 H2 0.8600 .
C1A C2A 1.382(5) .
C1A C20A 1.510(4) .
C2A C3A 1.420(5) .
C3A C4A 1.373(5) .
C4A C5A 1.506(5) .
C5A C6A 1.524(5) .
C5A C21A 1.536(5) .
C5A C22A 1.557(5) .
C6A C7A 1.377(5) .
C7A C8A 1.413(5) .
C8A C9A 1.387(5) .
C9A C10A 1.506(5) .
C10A C9A 1.506(5) 4_565
C10A C23A 1.540(8) .
C10A C24A 1.560(7) .
C20A C1A 1.510(4) 4_565
C20A C28A 1.543(8) .
C20A C27A 1.543(8) .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
C22A H22A 0.9600 .
C22A H22B 0.9600 .
C22A H22C 0.9600 .
C23A H23A 0.9600 .
C23A H23B 0.9600 .
C23A H23C 0.9600 .
C24A H24A 0.9600 .
C24A H24B 0.9600 .
C24A H24C 0.9600 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C28A H28A 0.9600 .
C28A H28B 0.9600 .
C28A H28C 0.9600 .
C29A C30A 1.323(5) .
C31A C32A 1.330(6) .
C33A C34A 1.509(6) .
C33A H33A 0.9700 .
C33A H33B 0.9700 .
C34A C35A 1.521(6) .
C34A H34A 0.9700 .
C34A H34B 0.9700 .
C35A H35A 0.9600 .
C35A H35B 0.9600 .
C35A H35C 0.9600 .
C36A C37A 1.481(9) .
C36A H36A 0.9700 .
C36A H36B 0.9700 .
C37A C38A 1.442(10) .
C37A C38B 1.442(11) .
C37A H37C 0.9599 .
C37A H37D 0.9601 .
C37A H37A 0.9600 .
C37A H37B 0.9600 .
C38A H38A 0.9600 .
C38A H38B 0.9600 .
C38A H38C 0.9600 .
C38B H38D 0.9600 .
C38B H38E 0.9600 .
C38B H38F 0.9600 .
C39A C40A 1.325(5) .
C41A C42A 1.345(6) .
C43A C44B 1.504(11) .
C43A C44A 1.505(9) .
C43A H43C 0.9601 .
C43A H43D 0.9601 .
C43A H43A 0.9600 .
C43A H43B 0.9600 .
C44A C45A 1.458(15) .
C44A H44A 0.9700 .
C44A H44B 0.9700 .
C45A H45A 0.9600 .
C45A H45B 0.9600 .
C45A H45C 0.9600 .
C44B C45B 1.447(15) .
C44B H44C 0.9700 .
C44B H44D 0.9700 .
C45B H45D 0.9600 .
C45B H45E 0.9600 .
C45B H45F 0.9600 .
C46A C47A 1.507(6) .
C46A H46A 0.9700 .
C46A H46B 0.9700 .
C47A C48A 1.518(6) .
C47A H47A 0.9700 .
C47A H47B 0.9700 .
C48A H48A 0.9600 .
C48A H48B 0.9600 .
C48A H48C 0.9600 .
Li1 C60 2.34(5) .
Li1 C55 2.35(5) .
Li1 C59 2.44(5) .
Li1 C56 2.55(5) .
Li1 C54 2.58(5) .
Li1 C58 2.61(5) .
Li1 C57 2.63(5) .
Li1 C41 2.67(5) .
C1 C6 1.428(7) .
C1 C2 1.430(7) .
C1 C7 1.437(7) .
C2 C3 1.432(7) .
C2 C9 1.437(7) .
C3 C12 1.429(7) .
C3 C4 1.432(7) .
C4 C5 1.431(7) .
C4 C14 1.437(7) .
C5 C17 1.427(7) .
C5 C6 1.442(7) .
C6 C19 1.427(7) .
C7 C8 1.430(7) .
C7 C21 1.46(2) .
C8 C24 1.364(16) .
C8 C9 1.431(7) .
C9 C10 1.418(7) .
C10 C26 1.424(7) .
C10 C11 1.428(7) .
C11 C12 1.419(7) .
C11 C28 1.426(7) .
C12 C13 1.424(7) .
C13 C30 1.414(16) .
C13 C14 1.418(7) .
C14 C15 1.428(7) .
C15 C16 1.425(7) .
C15 C32 1.431(7) .
C16 C17 1.415(7) .
C16 C34 1.431(7) .
C17 C18 1.433(7) .
C18 C36 1.424(7) .
C18 C19 1.435(7) .
C19 C20 1.432(7) .
C20 C38 1.427(7) .
C20 C21 1.431(7) .
C21 C22 1.52(2) .
C22 C23 1.364(18) .
C22 C39 1.40(2) .
C23 C24 1.435(7) .
C23 C42 1.442(7) .
C24 C25 1.430(7) .
C25 C26 1.417(6) .
C25 C43 1.434(7) .
C26 C27 1.437(7) .
C27 C45 1.422(7) .
C27 C28 1.430(7) .
C28 C29 1.424(7) .
C29 C47 1.427(7) .
C29 C30 1.439(18) .
C30 C31 1.489(18) .
C31 C32 1.356(16) .
C31 C48 1.558(18) .
C32 C33 1.431(7) .
C33 C34 1.33(2) .
C33 C50 1.426(7) .
C34 C35 1.419(6) .
C35 C52 1.421(7) .
C35 C36 1.435(7) .
C36 C37 1.431(7) .
C37 C53 1.422(7) .
C37 C38 1.429(7) .
C38 C39 1.43(2) .
C39 C40 1.485(18) .
C40 C41 1.421(7) .
C40 C54 1.431(7) .
C41 C42 1.420(7) .
C41 C55 1.427(7) .
C42 C43 1.422(7) .
C43 C44 1.416(7) .
C44 C56 1.414(7) .
C44 C45 1.428(7) .
C45 C46 1.423(7) .
C46 C47 1.422(7) .
C46 C57 1.427(7) .
C47 C48 1.427(7) .
C48 C49 1.420(7) .
C49 C50 1.421(7) .
C49 C58 1.427(7) .
C50 C51 1.431(7) .
C51 C52 1.426(7) .
C51 C59 1.428(7) .
C52 C53 1.432(7) .
C53 C54 1.428(7) .
C54 C60 1.424(7) .
C55 C56 1.428(7) .
C55 C60 1.430(7) .
C56 C57 1.440(7) .
C57 C58 1.433(7) .
C58 C59 1.420(7) .
C59 C60 1.425(7) .
Cl1A C1AA 1.684(9) .
Cl2A C1AA 1.695(9) .
C1AA H1AA 0.9700 .
C1AA H1AB 0.9700 .
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_4
C4A N1 C1A C2A -0.6(4) .
C4A N1 C1A C20A -176.7(3) .
N1 C1A C2A C3A 0.9(4) .
C20A C1A C2A C3A 176.3(4) .
N1 C1A C2A S1 -176.1(3) .
C20A C1A C2A S1 -0.6(7) .
C29A S1 C2A C1A -171.4(4) .
C29A S1 C2A C3A 11.9(3) .
C1A C2A C3A C4A -0.8(4) .
S1 C2A C3A C4A 176.8(3) .
C1A C2A C3A S2 -178.9(3) .
S1 C2A C3A S2 -1.3(4) .
C29A S2 C3A C4A 172.5(4) .
C29A S2 C3A C2A -10.1(3) .
C2A C3A C4A N1 0.4(4) .
S2 C3A C4A N1 178.0(3) .
C2A C3A C4A C5A -177.0(4) .
S2 C3A C4A C5A 0.5(7) .
C1A N1 C4A C3A 0.2(4) .
C1A N1 C4A C5A 177.9(3) .
C3A C4A C5A C6A -109.9(4) .
N1 C4A C5A C6A 73.1(4) .
C3A C4A C5A C21A 9.5(6) .
N1 C4A C5A C21A -167.5(3) .
C3A C4A C5A C22A 127.6(4) .
N1 C4A C5A C22A -49.4(4) .
C9A N2 C6A C7A 0.2(4) .
C9A N2 C6A C5A -176.0(3) .
C4A C5A C6A C7A 104.7(4) .
C21A C5A C6A C7A -15.5(5) .
C22A C5A C6A C7A -132.4(4) .
C4A C5A C6A N2 -80.3(4) .
C21A C5A C6A N2 159.5(3) .
C22A C5A C6A N2 42.7(4) .
N2 C6A C7A C8A 0.2(4) .
C5A C6A C7A C8A 175.8(4) .
N2 C6A C7A S7 -173.5(3) .
C5A C6A C7A S7 2.1(7) .
C39A S7 C7A C6A -175.5(4) .
C39A S7 C7A C8A 11.1(3) .
C6A C7A C8A C9A -0.5(4) .
S7 C7A C8A C9A 174.5(3) .
C6A C7A C8A S8 -175.6(3) .
S7 C7A C8A S8 -0.6(4) .
C39A S8 C8A C9A 176.3(4) .
C39A S8 C8A C7A -10.2(3) .
C6A N2 C9A C8A -0.5(4) .
C6A N2 C9A C10A -179.5(3) .
C7A C8A C9A N2 0.6(4) .
S8 C8A C9A N2 174.5(3) .
C7A C8A C9A C10A 179.4(4) .
S8 C8A C9A C10A -6.7(7) .
N2 C9A C10A C9A 74.8(5) 4_565
C8A C9A C10A C9A -103.9(5) 4_565
N2 C9A C10A C23A -47.6(5) .
C8A C9A C10A C23A 133.7(5) .
N2 C9A C10A C24A -166.1(4) .
C8A C9A C10A C24A 15.3(6) .
C2A C1A C20A C1A 115.0(4) 4_565
N1 C1A C20A C1A -70.3(6) 4_565
C2A C1A C20A C28A -5.8(6) .
N1 C1A C20A C28A 169.0(4) .
C2A C1A C20A C27A -122.9(5) .
N1 C1A C20A C27A 51.9(5) .
C3A S2 C29A C30A -162.1(3) .
C3A S2 C29A S1 18.4(2) .
C2A S1 C29A C30A 161.5(3) .
C2A S1 C29A S2 -19.0(2) .
S2 C29A C30A S3 -180.0(2) .
S1 C29A C30A S3 -0.5(5) .
S2 C29A C30A S4 1.5(5) .
S1 C29A C30A S4 -179.0(2) .
C31A S3 C30A C29A -164.8(4) .
C31A S3 C30A S4 13.8(2) .
C32A S4 C30A C29A 165.3(4) .
C32A S4 C30A S3 -13.3(2) .
C33A S5 C31A C32A -128.2(4) .
C33A S5 C31A S3 55.9(3) .
C30A S3 C31A C32A -9.1(4) .
C30A S3 C31A S5 167.2(2) .
S5 C31A C32A S6 0.4(6) .
S3 C31A C32A S6 176.2(2) .
S5 C31A C32A S4 -174.7(2) .
S3 C31A C32A S4 1.1(5) .
C36A S6 C32A C31A 134.6(4) .
C36A S6 C32A S4 -50.3(3) .
C30A S4 C32A C31A 7.4(4) .
C30A S4 C32A S6 -168.0(2) .
C31A S5 C33A C34A 60.9(4) .
S5 C33A C34A C35A 62.8(4) .
C32A S6 C36A C37A -67.6(5) .
S6 C36A C37A C38A -169.7(7) .
S6 C36A C37A C38B -86.7(9) .
C7A S7 C39A C40A 164.1(3) .
C7A S7 C39A S8 -18.2(2) .
C8A S8 C39A C40A -164.4(3) .
C8A S8 C39A S7 17.8(2) .
S7 C39A C40A S10 -177.9(2) .
S8 C39A C40A S10 4.5(5) .
S7 C39A C40A S9 1.7(5) .
S8 C39A C40A S9 -175.8(2) .
C42A S10 C40A C39A 165.9(3) .
C42A S10 C40A S9 -13.7(2) .
C41A S9 C40A C39A -166.0(3) .
C41A S9 C40A S10 13.7(2) .
C43A S11 C41A C42A 178.8(4) .
C43A S11 C41A S9 -7.4(4) .
C40A S9 C41A C42A -8.1(4) .
C40A S9 C41A S11 177.9(3) .
S11 C41A C42A S12 -3.0(6) .
S9 C41A C42A S12 -177.0(2) .
S11 C41A C42A S10 173.7(2) .
S9 C41A C42A S10 -0.3(5) .
C46A S12 C42A C41A 84.6(4) .
C46A S12 C42A S10 -92.1(3) .
C40A S10 C42A C41A 8.6(4) .
C40A S10 C42A S12 -174.4(2) .
C41A S11 C43A C44B -62.2(9) .
C41A S11 C43A C44A -81.6(5) .
C44B C43A C44A C45A 67(5) .
S11 C43A C44A C45A -171.0(8) .
C44A C43A C44B C45B -29(3) .
S11 C43A C44B C45B -96(3) .
C42A S12 C46A C47A 72.9(4) .
S12 C46A C47A C48A -173.9(3) .
C6 C1 C2 C3 -4(2) .
C7 C1 C2 C3 140.4(14) .
C6 C1 C2 C9 -141.0(11) .
C7 C1 C2 C9 2.9(15) .
C1 C2 C3 C12 -135.7(15) .
C9 C2 C3 C12 -1(2) .
C1 C2 C3 C4 7(2) .
C9 C2 C3 C4 141.7(12) .
C12 C3 C4 C5 143.6(12) .
C2 C3 C4 C5 -5.7(18) .
C12 C3 C4 C14 2.6(14) .
C2 C3 C4 C14 -146.7(11) .
C3 C4 C5 C17 -134.7(13) .
C14 C4 C5 C17 2.1(19) .
C3 C4 C5 C6 1.9(19) .
C14 C4 C5 C6 138.6(13) .
C2 C1 C6 C19 138.3(13) .
C7 C1 C6 C19 3.2(19) .
C2 C1 C6 C5 -1(2) .
C7 C1 C6 C5 -135.8(13) .
C17 C5 C6 C19 2.2(16) .
C4 C5 C6 C19 -141.5(12) .
C17 C5 C6 C1 145.2(12) .
C4 C5 C6 C1 1(2) .
C6 C1 C7 C8 136.0(15) .
C2 C1 C7 C8 -4.3(15) .
C6 C1 C7 C21 -4.5(19) .
C2 C1 C7 C21 -144.8(15) .
C1 C7 C8 C24 -137.8(13) .
C21 C7 C8 C24 1.6(18) .
C1 C7 C8 C9 3.7(17) .
C21 C7 C8 C9 143.1(12) .
C24 C8 C9 C10 -8(3) .
C7 C8 C9 C10 -148.9(12) .
C24 C8 C9 C2 139.5(12) .
C7 C8 C9 C2 -1.7(19) .
C1 C2 C9 C10 144.8(14) .
C3 C2 C9 C10 3(2) .
C1 C2 C9 C8 -0.8(19) .
C3 C2 C9 C8 -142.7(14) .
C8 C9 C10 C26 5(2) .
C2 C9 C10 C26 -139.7(15) .
C8 C9 C10 C11 140.1(15) .
C2 C9 C10 C11 -4(2) .
C9 C10 C11 C12 3(2) .
C26 C10 C11 C12 142.9(15) .
C9 C10 C11 C28 -138.0(14) .
C26 C10 C11 C28 1.9(19) .
C28 C11 C12 C13 2.2(18) .
C10 C11 C12 C13 -136.7(13) .
C28 C11 C12 C3 138.0(12) .
C10 C11 C12 C3 -0.8(17) .
C4 C3 C12 C11 -145.2(11) .
C2 C3 C12 C11 -0.4(19) .
C4 C3 C12 C13 -3.9(14) .
C2 C3 C12 C13 140.9(13) .
C11 C12 C13 C30 -1.1(18) .
C3 C12 C13 C30 -139.1(11) .
C11 C12 C13 C14 141.8(11) .
C3 C12 C13 C14 3.7(13) .
C30 C13 C14 C15 -2.7(16) .
C12 C13 C14 C15 -144.6(10) .
C30 C13 C14 C4 139.8(11) .
C12 C13 C14 C4 -2.1(13) .
C5 C4 C14 C13 -142.9(11) .
C3 C4 C14 C13 -0.3(13) .
C5 C4 C14 C15 0.2(17) .
C3 C4 C14 C15 142.8(10) .
C13 C14 C15 C16 138.0(10) .
C4 C14 C15 C16 -1.1(15) .
C13 C14 C15 C32 2.3(15) .
C4 C14 C15 C32 -136.9(11) .
C14 C15 C16 C17 -0.2(17) .
C32 C15 C16 C17 141.3(13) .
C14 C15 C16 C34 -139.9(16) .
C32 C15 C16 C34 1.6(18) .
C15 C16 C17 C5 2(2) .
C34 C16 C17 C5 138.6(16) .
C15 C16 C17 C18 -137.5(14) .
C34 C16 C17 C18 -1(2) .
C4 C5 C17 C16 -3(2) .
C6 C5 C17 C16 -145.1(13) .
C4 C5 C17 C18 139.0(14) .
C6 C5 C17 C18 -2.9(19) .
C16 C17 C18 C36 3(3) .
C5 C17 C18 C36 -138.6(12) .
C16 C17 C18 C19 143.6(12) .
C5 C17 C18 C19 2.4(19) .
C1 C6 C19 C20 0.9(18) .
C5 C6 C19 C20 144.0(14) .
C1 C6 C19 C18 -143.9(12) .
C5 C6 C19 C18 -0.9(16) .
C36 C18 C19 C6 141.0(14) .
C17 C18 C19 C6 -0.9(17) .
C36 C18 C19 C20 -1(2) .
C17 C18 C19 C20 -142.4(14) .
C6 C19 C20 C38 -143.6(12) .
C18 C19 C20 C38 -4(2) .
C6 C19 C20 C21 -4(2) .
C18 C19 C20 C21 136.0(16) .
C38 C20 C21 C7 143.5(14) .
C19 C20 C21 C7 2(2) .
C38 C20 C21 C22 1.4(17) .
C19 C20 C21 C22 -139.8(15) .
C8 C7 C21 C20 -138.1(14) .
C1 C7 C21 C20 2(2) .
C8 C7 C21 C22 0.3(17) .
C1 C7 C21 C22 140.2(12) .
C20 C21 C22 C23 139.6(13) .
C7 C21 C22 C23 -2.5(18) .
C20 C21 C22 C39 -1.6(15) .
C7 C21 C22 C39 -143.7(12) .
C39 C22 C23 C24 133.0(14) .
C21 C22 C23 C24 2.8(17) .
C39 C22 C23 C42 -9.5(18) .
C21 C22 C23 C42 -139.7(12) .
C7 C8 C24 C25 135.6(16) .
C9 C8 C24 C25 3(3) .
C7 C8 C24 C23 -1(2) .
C9 C8 C24 C23 -134.3(15) .
C22 C23 C24 C8 -1(2) .
C42 C23 C24 C8 143.6(13) .
C22 C23 C24 C25 -143.8(16) .
C42 C23 C24 C25 0.8(19) .
C8 C24 C25 C26 5(4) .
C23 C24 C25 C26 148(2) .
C8 C24 C25 C43 -144.9(16) .
C23 C24 C25 C43 -2(2) .
C24 C25 C26 C10 -8(4) .
C43 C25 C26 C10 135.4(14) .
C24 C25 C26 C27 -143.4(11) .
C43 C25 C26 C27 0(5) .
C9 C10 C26 C25 4(4) .
C11 C10 C26 C25 -138(3) .
C9 C10 C26 C27 141.1(16) .
C11 C10 C26 C27 0(2) .
C25 C26 C27 C45 0(3) .
C10 C26 C27 C45 -142.4(16) .
C25 C26 C27 C28 140(2) .
C10 C26 C27 C28 -2(2) .
C12 C11 C28 C29 -2.3(19) .
C10 C11 C28 C29 140.9(12) .
C12 C11 C28 C27 -146.2(11) .
C10 C11 C28 C27 -3.0(16) .
C45 C27 C28 C29 -2(2) .
C26 C27 C28 C29 -143.3(15) .
C45 C27 C28 C11 144.9(13) .
C26 C27 C28 C11 3.0(18) .
C11 C28 C29 C47 -136.2(15) .
C27 C28 C29 C47 3(2) .
C11 C28 C29 C30 1.2(18) .
C27 C28 C29 C30 140.7(13) .
C14 C13 C30 C29 -137.3(11) .
C12 C13 C30 C29 -0.1(17) .
C14 C13 C30 C31 3.0(16) .
C12 C13 C30 C31 140.2(10) .
C28 C29 C30 C13 0.0(17) .
C47 C29 C30 C13 144.8(13) .
C28 C29 C30 C31 -141.2(10) .
C47 C29 C30 C31 3.6(13) .
C13 C30 C31 C32 -3.3(16) .
C29 C30 C31 C32 140.8(11) .
C13 C30 C31 C48 -148.3(11) .
C29 C30 C31 C48 -4.3(12) .
C30 C31 C32 C15 3.0(16) .
C48 C31 C32 C15 141.4(12) .
C30 C31 C32 C33 -135.2(12) .
C48 C31 C32 C33 3.2(18) .
C16 C15 C32 C31 -144.0(10) .
C14 C15 C32 C31 -2.4(16) .
C16 C15 C32 C33 -0.4(13) .
C14 C15 C32 C33 141.2(10) .
C31 C32 C33 C34 140.5(17) .
C15 C32 C33 C34 -1(2) .
C31 C32 C33 C50 -3.4(19) .
C15 C32 C33 C50 -144.8(12) .
C50 C33 C34 C35 -6(4) .
C32 C33 C34 C35 -147(3) .
C50 C33 C34 C16 143.1(16) .
C32 C33 C34 C16 2(3) .
C17 C16 C34 C33 -144.3(19) .
C15 C16 C34 C33 -2(3) .
C17 C16 C34 C35 1(4) .
C15 C16 C34 C35 143(3) .
C33 C34 C35 C52 9(5) .
C16 C34 C35 C52 -134.1(14) .
C33 C34 C35 C36 142.0(12) .
C16 C34 C35 C36 -1(5) .
C17 C18 C36 C37 137.2(17) .
C19 C18 C36 C37 2(2) .
C17 C18 C36 C35 -3(3) .
C19 C18 C36 C35 -138.3(18) .
C34 C35 C36 C18 3(4) .
C52 C35 C36 C18 144.2(18) .
C34 C35 C36 C37 -141(3) .
C52 C35 C36 C37 1(3) .
C18 C36 C37 C53 -145.9(15) .
C35 C36 C37 C53 -2(2) .
C18 C36 C37 C38 1(2) .
C35 C36 C37 C38 144.9(18) .
C21 C20 C38 C37 -138.8(14) .
C19 C20 C38 C37 7(2) .
C21 C20 C38 C39 -0.6(15) .
C19 C20 C38 C39 145.6(12) .
C53 C37 C38 C20 134.7(15) .
C36 C37 C38 C20 -6(2) .
C53 C37 C38 C39 2.0(19) .
C36 C37 C38 C39 -138.7(15) .
C23 C22 C39 C38 -135.8(13) .
C21 C22 C39 C38 1.4(15) .
C23 C22 C39 C40 10.5(18) .
C21 C22 C39 C40 147.7(12) .
C20 C38 C39 C22 -0.6(16) .
C37 C38 C39 C22 141.4(13) .
C20 C38 C39 C40 -145.6(13) .
C37 C38 C39 C40 -3.6(18) .
C22 C39 C40 C41 -7.8(18) .
C38 C39 C40 C41 138.3(13) .
C22 C39 C40 C54 -140.0(12) .
C38 C39 C40 C54 6.1(19) .
C54 C40 C41 C42 144.6(11) .
C39 C40 C41 C42 4.7(18) .
C54 C40 C41 C55 2.6(13) .
C39 C40 C41 C55 -137.3(12) .
C54 C40 C41 Li1 57.3(13) .
C39 C40 C41 Li1 -82.6(15) .
C60 Li1 C41 C42 163.3(11) .
C55 Li1 C41 C42 121.6(11) .
C59 Li1 C41 C42 153.1(12) .
C56 Li1 C41 C42 85.7(9) .
C54 Li1 C41 C42 -154.8(10) .
C58 Li1 C41 C42 123.6(14) .
C57 Li1 C41 C42 95.5(12) .
C60 Li1 C41 C40 -78.3(10) .
C55 Li1 C41 C40 -120.1(12) .
C59 Li1 C41 C40 -88.5(13) .
C56 Li1 C41 C40 -155.9(11) .
C54 Li1 C41 C40 -36.5(7) .
C58 Li1 C41 C40 -118.0(15) .
C57 Li1 C41 C40 -146.1(13) .
C60 Li1 C41 C55 41.7(7) .
C59 Li1 C41 C55 31.6(10) .
C56 Li1 C41 C55 -35.8(7) .
C54 Li1 C41 C55 83.6(10) .
C58 Li1 C41 C55 2.1(10) .
C57 Li1 C41 C55 -26.1(9) .
C40 C41 C42 C43 -138.8(12) .
C55 C41 C42 C43 0.5(17) .
Li1 C41 C42 C43 -57.8(15) .
C40 C41 C42 C23 -3.3(17) .
C55 C41 C42 C23 136.1(12) .
Li1 C41 C42 C23 77.8(14) .
C22 C23 C42 C41 5.3(17) .
C24 C23 C42 C41 -140.7(12) .
C22 C23 C42 C43 146.8(11) .
C24 C23 C42 C43 0.8(14) .
C41 C42 C43 C44 -2(2) .
C23 C42 C43 C44 -143.9(13) .
C41 C42 C43 C25 139.5(16) .
C23 C42 C43 C25 -2.2(18) .
C26 C25 C43 C44 2(4) .
C24 C25 C43 C44 147.6(17) .
C26 C25 C43 C42 -143(3) .
C24 C25 C43 C42 3(2) .
C42 C43 C44 C56 1(2) .
C25 C43 C44 C56 -138.8(16) .
C42 C43 C44 C45 134.8(14) .
C25 C43 C44 C45 -5(2) .
C28 C27 C45 C46 0(2) .
C26 C27 C45 C46 137.6(15) .
C28 C27 C45 C44 -140.1(14) .
C26 C27 C45 C44 -3(2) .
C56 C44 C45 C27 140.4(11) .
C43 C44 C45 C27 5(2) .
C56 C44 C45 C46 -5.0(16) .
C43 C44 C45 C46 -140.2(12) .
C27 C45 C46 C47 0(2) .
C44 C45 C46 C47 145.5(14) .
C27 C45 C46 C57 -142.5(13) .
C44 C45 C46 C57 3.4(15) .
C45 C46 C47 C48 -136.6(15) .
C57 C46 C47 C48 3(2) .
C45 C46 C47 C29 2(2) .
C57 C46 C47 C29 141.2(13) .
C28 C29 C47 C46 -3(2) .
C30 C29 C47 C46 -143.9(12) .
C28 C29 C47 C48 139.4(13) .
C30 C29 C47 C48 -1.1(17) .
C46 C47 C48 C49 2(2) .
C29 C47 C48 C49 -137.3(14) .
C46 C47 C48 C31 137.5(13) .
C29 C47 C48 C31 -1.5(18) .
C32 C31 C48 C49 -2.1(18) .
C30 C31 C48 C49 144.3(11) .
C32 C31 C48 C47 -143.0(12) .
C30 C31 C48 C47 3.4(14) .
C47 C48 C49 C50 134.8(15) .
C31 C48 C49 C50 1.3(18) .
C47 C48 C49 C58 -8(2) .
C31 C48 C49 C58 -141.4(11) .
C48 C49 C50 C33 -1.7(19) .
C58 C49 C50 C33 139.1(13) .
C48 C49 C50 C51 -146.1(12) .
C58 C49 C50 C51 -5.3(15) .
C34 C33 C50 C49 -135.8(17) .
C32 C33 C50 C49 2.6(19) .
C34 C33 C50 C51 1(2) .
C32 C33 C50 C51 139.8(13) .
C49 C50 C51 C52 145.7(10) .
C33 C50 C51 C52 1(2) .
C49 C50 C51 C59 3.9(14) .
C33 C50 C51 C59 -140.8(11) .
C34 C35 C52 C51 -7(4) .
C36 C35 C52 C51 -143.9(17) .
C34 C35 C52 C53 137(3) .
C36 C35 C52 C53 1(3) .
C59 C51 C52 C35 137.7(17) .
C50 C51 C52 C35 2(2) .
C59 C51 C52 C53 -3(2) .
C50 C51 C52 C53 -139.4(13) .
C38 C37 C53 C54 -2.4(19) .
C36 C37 C53 C54 142.0(13) .
C38 C37 C53 C52 -142.4(12) .
C36 C37 C53 C52 2.0(15) .
C35 C52 C53 C37 -2(2) .
C51 C52 C53 C37 142.3(13) .
C35 C52 C53 C54 -141.6(17) .
C51 C52 C53 C54 2.4(19) .
C37 C53 C54 C60 -139.0(13) .
C52 C53 C54 C60 -4.0(18) .
C37 C53 C54 C40 4.6(17) .
C52 C53 C54 C40 139.6(13) .
C37 C53 C54 Li1 -78.7(15) .
C52 C53 C54 Li1 56.3(15) .
C41 C40 C54 C60 -1.3(14) .
C39 C40 C54 C60 138.3(13) .
C41 C40 C54 C53 -146.2(11) .
C39 C40 C54 C53 -6.6(18) .
C41 C40 C54 Li1 -59.7(13) .
C39 C40 C54 Li1 79.9(15) .
C55 Li1 C54 C60 -43.4(7) .
C59 Li1 C54 C60 30.6(7) .
C56 Li1 C54 C60 -38.2(10) .
C58 Li1 C54 C60 20.0(9) .
C57 Li1 C54 C60 -9.9(11) .
C41 Li1 C54 C60 -84.4(9) .
C60 Li1 C54 C53 -121.3(12) .
C55 Li1 C54 C53 -164.7(12) .
C59 Li1 C54 C53 -90.7(10) .
C56 Li1 C54 C53 -159.6(12) .
C58 Li1 C54 C53 -101.3(13) .
C57 Li1 C54 C53 -131.2(15) .
C41 Li1 C54 C53 154.3(11) .
C60 Li1 C54 C40 120.2(12) .
C55 Li1 C54 C40 76.9(9) .
C59 Li1 C54 C40 150.8(12) .
C56 Li1 C54 C40 82.0(12) .
C58 Li1 C54 C40 140.2(13) .
C57 Li1 C54 C40 110.4(15) .
C41 Li1 C54 C40 35.9(7) .
C42 C41 C55 C56 2.5(17) .
C40 C41 C55 C56 144.5(11) .
Li1 C41 C55 C56 77.9(15) .
C42 C41 C55 C60 -145.0(11) .
C40 C41 C55 C60 -3.0(14) .
Li1 C41 C55 C60 -69.7(14) .
C42 C41 C55 Li1 -75.3(16) .
C40 C41 C55 Li1 66.7(15) .
C60 Li1 C55 C41 -110.7(10) .
C59 Li1 C55 C41 -143.2(10) .
C56 Li1 C55 C41 118.9(10) .
C54 Li1 C55 C41 -70.4(8) .
C58 Li1 C55 C41 -177.8(11) .
C57 Li1 C55 C41 148.9(10) .
C60 Li1 C55 C56 130.4(12) .
C59 Li1 C55 C56 97.9(9) .
C54 Li1 C55 C56 170.7(11) .
C58 Li1 C55 C56 63.3(8) .
C57 Li1 C55 C56 30.1(6) .
C41 Li1 C55 C56 -118.9(10) .
C59 Li1 C55 C60 -32.5(7) .
C56 Li1 C55 C60 -130.4(12) .
C54 Li1 C55 C60 40.3(6) .
C58 Li1 C55 C60 -67.1(9) .
C57 Li1 C55 C60 -100.3(10) .
C41 Li1 C55 C60 110.7(10) .
C43 C44 C56 C55 2.7(19) .
C45 C44 C56 C55 -135.2(12) .
C43 C44 C56 C57 142.5(13) .
C45 C44 C56 C57 4.6(17) .
C43 C44 C56 Li1 65.2(15) .
C45 C44 C56 Li1 -72.7(15) .
C41 C55 C56 C44 -4.4(18) .
C60 C55 C56 C44 137.6(13) .
Li1 C55 C56 C44 76.5(17) .
C41 C55 C56 C57 -140.6(13) .
C60 C55 C56 C57 1.4(19) .
Li1 C55 C56 C57 -59.7(16) .
C41 C55 C56 Li1 -81.0(15) .
C60 C55 C56 Li1 61.1(16) .
C60 Li1 C56 C44 -158.0(10) .
C55 Li1 C56 C44 -127.9(11) .
C59 Li1 C56 C44 165.1(10) .
C54 Li1 C56 C44 -135.4(11) .
C58 Li1 C56 C44 131.4(9) .
C57 Li1 C56 C44 105.0(10) .
C41 Li1 C56 C44 -93.5(8) .
C60 Li1 C56 C55 -30.1(7) .
C59 Li1 C56 C55 -67.0(10) .
C54 Li1 C56 C55 -7.5(9) .
C58 Li1 C56 C55 -100.6(11) .
C57 Li1 C56 C55 -127.1(12) .
C41 Li1 C56 C55 34.4(6) .
C60 Li1 C56 C57 97.0(10) .
C55 Li1 C56 C57 127.1(12) .
C59 Li1 C56 C57 60.1(9) .
C54 Li1 C56 C57 119.6(13) .
C58 Li1 C56 C57 26.4(6) .
C41 Li1 C56 C57 161.5(11) .
C47 C46 C57 C58 -0.4(19) .
C45 C46 C57 C58 144.6(12) .
C47 C46 C57 C56 -145.7(14) .
C45 C46 C57 C56 -0.7(16) .
C47 C46 C57 Li1 -74.1(16) .
C45 C46 C57 Li1 70.9(14) .
C44 C56 C57 C46 -2.4(16) .
C55 C56 C57 C46 142.1(10) .
Li1 C56 C57 C46 88.4(15) .
C44 C56 C57 C58 -145.7(12) .
C55 C56 C57 C58 -1(2) .
Li1 C56 C57 C58 -55.0(16) .
C44 C56 C57 Li1 -90.7(14) .
C55 C56 C57 Li1 53.8(14) .
C60 Li1 C57 C46 -176.8(12) .
C55 Li1 C57 C46 -139.4(12) .
C59 Li1 C57 C46 147.0(11) .
C56 Li1 C57 C46 -108.2(11) .
C54 Li1 C57 C46 -171.1(14) .
C58 Li1 C57 C46 117.9(11) .
C41 Li1 C57 C46 -123.4(12) .
C60 Li1 C57 C58 65.3(10) .
C55 Li1 C57 C58 102.7(11) .
C59 Li1 C57 C58 29.1(6) .
C56 Li1 C57 C58 133.9(11) .
C54 Li1 C57 C58 71.0(14) .
C41 Li1 C57 C58 118.7(13) .
C60 Li1 C57 C56 -68.6(10) .
C55 Li1 C57 C56 -31.2(7) .
C59 Li1 C57 C56 -104.8(10) .
C54 Li1 C57 C56 -62.9(13) .
C58 Li1 C57 C56 -133.9(11) .
C41 Li1 C57 C56 -15.2(9) .
C48 C49 C58 C59 149.1(13) .
C50 C49 C58 C59 4.4(14) .
C48 C49 C58 C57 10.9(18) .
C50 C49 C58 C57 -133.8(14) .
C48 C49 C58 Li1 82.2(15) .
C50 C49 C58 Li1 -62.5(15) .
C46 C57 C58 C59 -139.3(13) .
C56 C57 C58 C59 1(2) .
Li1 C57 C58 C59 -53.1(15) .
C46 C57 C58 C49 -7(2) .
C56 C57 C58 C49 133.0(14) .
Li1 C57 C58 C49 79.0(15) .
C46 C57 C58 Li1 -86.2(15) .
C56 C57 C58 Li1 53.9(16) .
C60 Li1 C58 C59 29.8(7) .
C55 Li1 C58 C59 67.8(9) .
C56 Li1 C58 C59 103.2(10) .
C54 Li1 C58 C59 17.4(9) .
C57 Li1 C58 C59 130.0(11) .
C41 Li1 C58 C59 66.6(13) .
C60 Li1 C58 C49 131.0(12) .
C55 Li1 C58 C49 169.0(13) .
C59 Li1 C58 C49 101.2(11) .
C56 Li1 C58 C49 -155.6(11) .
C54 Li1 C58 C49 118.6(13) .
C57 Li1 C58 C49 -128.8(11) .
C41 Li1 C58 C49 167.8(14) .
C60 Li1 C58 C57 -100.2(10) .
C55 Li1 C58 C57 -62.2(9) .
C59 Li1 C58 C57 -130.0(11) .
C56 Li1 C58 C57 -26.8(6) .
C54 Li1 C58 C57 -112.7(13) .
C41 Li1 C58 C57 -63.4(13) .
C49 C58 C59 C60 -143.7(12) .
C57 C58 C59 C60 -1(2) .
Li1 C58 C59 C60 -57.4(16) .
C49 C58 C59 C51 -1.5(14) .
C57 C58 C59 C51 141.7(11) .
Li1 C58 C59 C51 84.9(15) .
C49 C58 C59 Li1 -86.4(13) .
C57 C58 C59 Li1 56.8(15) .
C52 C51 C59 C58 -139.7(13) .
C50 C51 C59 C58 -1.6(16) .
C52 C51 C59 C60 5.8(18) .
C50 C51 C59 C60 143.8(12) .
C52 C51 C59 Li1 -60.5(16) .
C50 C51 C59 Li1 77.6(14) .
C60 Li1 C59 C58 -130.6(11) .
C55 Li1 C59 C58 -97.3(9) .
C56 Li1 C59 C58 -61.7(8) .
C54 Li1 C59 C58 -159.9(10) .
C57 Li1 C59 C58 -28.5(6) .
C41 Li1 C59 C58 -115.9(12) .
C55 Li1 C59 C60 33.3(7) .
C56 Li1 C59 C60 68.9(9) .
C54 Li1 C59 C60 -29.3(7) .
C58 Li1 C59 C60 130.6(11) .
C57 Li1 C59 C60 102.1(10) .
C41 Li1 C59 C60 14.7(9) .
C60 Li1 C59 C51 117.0(11) .
C55 Li1 C59 C51 150.3(11) .
C56 Li1 C59 C51 -174.2(10) .
C54 Li1 C59 C51 87.7(8) .
C58 Li1 C59 C51 -112.4(9) .
C57 Li1 C59 C51 -140.9(9) .
C41 Li1 C59 C51 131.7(11) .
C53 C54 C60 C59 7.1(19) .
C40 C54 C60 C59 -138.0(13) .
Li1 C54 C60 C59 -67.7(16) .
C53 C54 C60 C55 144.7(11) .
C40 C54 C60 C55 -0.4(14) .
Li1 C54 C60 C55 69.9(14) .
C53 C54 C60 Li1 74.7(16) .
C40 C54 C60 Li1 -70.3(15) .
C58 C59 C60 C54 133.5(14) .
C51 C59 C60 C54 -7.7(19) .
Li1 C59 C60 C54 70.8(17) .
C58 C59 C60 C55 1(2) .
C51 C59 C60 C55 -140.6(12) .
Li1 C59 C60 C55 -62.1(15) .
C58 C59 C60 Li1 62.8(17) .
C51 C59 C60 Li1 -78.5(15) .
C41 C55 C60 C54 2.0(14) .
C56 C55 C60 C54 -143.0(12) .
Li1 C55 C60 C54 -77.6(14) .
C41 C55 C60 C59 143.8(11) .
C56 C55 C60 C59 -1.2(19) .
Li1 C55 C60 C59 64.2(15) .
C41 C55 C60 Li1 79.6(14) .
C56 C55 C60 Li1 -65.4(16) .
C55 Li1 C60 C54 107.0(10) .
C59 Li1 C60 C54 -128.8(11) .
C56 Li1 C60 C54 135.5(10) .
C58 Li1 C60 C54 -156.8(11) .
C57 Li1 C60 C54 169.8(11) .
C41 Li1 C60 C54 69.3(8) .
C55 Li1 C60 C59 -124.2(12) .
C56 Li1 C60 C59 -95.7(9) .
C54 Li1 C60 C59 128.8(11) .
C58 Li1 C60 C59 -28.0(6) .
C57 Li1 C60 C59 -61.4(8) .
C41 Li1 C60 C59 -161.9(11) .
C59 Li1 C60 C55 124.2(12) .
C56 Li1 C60 C55 28.5(7) .
C54 Li1 C60 C55 -107.0(10) .
C58 Li1 C60 C55 96.2(10) .
C57 Li1 C60 C55 62.7(9) .
C41 Li1 C60 C55 -37.7(6) .
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 0.258 0.250 0.588 223 42 ' '
2 0.742 0.750 0.411 223 42 ' '
