#------------------------------------------------------------------------------
#$Date: 2016-03-26 04:00:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180205 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/99/7109909.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_7109909
loop_
_publ_author_name
'Benjamin M. Gridley'
'Toby J. Blundell'
'Graeme J. Moxey'
'William Lewis'
'Alexander J. Blake'
'Deborah L. Kays'
_publ_section_title
;
 Cubane and dicubane complexes stabilised by sterically demanding
 m-terphenyl ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              9752
_journal_paper_doi               10.1039/c3cc46384b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C104 H116 Cd5 Cl8 Li2 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C112 H132 Cd5 Cl8 Li2 O4'
_chemical_formula_weight         2401.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL-97 created file'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3276(11)
_cell_length_b                   20.5180(15)
_cell_length_c                   17.4669(12)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.32
_cell_volume                     5678.3(7)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
A disordered uncoordinated THF molecule was identified in the difference map, 
but a sensible disorder model could not be developed, so this was removed using 
PLATON SQUEEZE.
;
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     1728
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+21.9189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                7502
_reflns_number_total             9993
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3cc46384b.txt
_cod_data_source_block           3.2THF
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7109909
#BEGIN Tags that were not found in dictionaries:
_nottingham_internal_coll_name   CDBG2A
_nottingham_internal_coll_number 9032
_nottingham_internal_coll_client BG2/DLK
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_time '60 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   BG
_nottingham_internal_coll_date   10/6/2010
_nottingham_internal_process_user BG
_nottingham_internal_process_date 11/06/2010
_nottingham_internal_solution_user bmg
_nottingham_internal_solution_date 1/6/2010
_nottingham_internal_refinement_user wl/bmg
_nottingham_internal_refinement_date 22/11/2010
_nottingham_internal_validation_user wl
_nottingham_internal_validation_date 22/11/2010
_nottingham_internal_archive_date 23/11/2010
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.15899(4) -0.07891(3) 1.10366(4) 0.0412(2) Uani 1 1 d U . .
Cd2 Cd 0.03085(4) 0.00900(4) 1.22215(4) 0.0497(2) Uani 1 1 d U . .
Cd3 Cd 0.0000 0.0000 1.0000 0.0443(3) Uani 1 2 d SU . .
Li1 Li 0.0397(11) -0.1315(9) 1.1224(12) 0.066(3) Uani 1 1 d U C .
Cl1 Cl -0.09528(12) 0.03960(11) 1.09731(12) 0.0384(5) Uani 1 1 d U . .
Cl2 Cl 0.11494(15) -0.03086(15) 1.12424(15) 0.0595(7) Uani 1 1 d U . .
Cl3 Cl -0.07087(15) -0.11626(12) 1.00560(15) 0.0509(6) Uani 1 1 d U . .
Cl4 Cl -0.02907(16) -0.10488(16) 1.21900(18) 0.0704(8) Uani 1 1 d U . .
C1 C -0.2836(5) -0.1054(5) 1.1076(5) 0.0413(19) Uani 1 1 d U A .
C2 C -0.3549(5) -0.0714(5) 1.0624(6) 0.050(2) Uani 1 1 d U . .
C3 C -0.4350(6) -0.0913(5) 1.0639(7) 0.059(3) Uani 1 1 d U . .
H3 H -0.4821 -0.0688 1.0324 0.071 Uiso 1 1 calc R . .
C4 C -0.4483(6) -0.1417(6) 1.1089(7) 0.065(3) Uani 1 1 d U . .
H4 H -0.5045 -0.1539 1.1087 0.078 Uiso 1 1 calc R . .
C5 C -0.3815(6) -0.1760(5) 1.1553(6) 0.058(3) Uani 1 1 d U A .
H5 H -0.3915 -0.2115 1.1869 0.070 Uiso 1 1 calc R . .
C6 C -0.2992(5) -0.1580(5) 1.1553(5) 0.045(2) Uani 1 1 d U . .
C7 C -0.3412(5) -0.0141(4) 1.0144(5) 0.0408(17) Uani 1 1 d DU . .
C8 C -0.3397(6) 0.0490(4) 1.0472(5) 0.050(2) Uani 1 1 d DU . .
C9 C -0.3297(6) 0.1029(5) 1.0020(5) 0.054(2) Uani 1 1 d DU . .
H9 H -0.3297 0.1452 1.0240 0.065 Uiso 1 1 calc R . .
C10 C -0.3198(6) 0.0966(4) 0.9265(6) 0.053(2) Uani 1 1 d DU . .
C11 C -0.3213(5) 0.0351(4) 0.8954(6) 0.051(2) Uani 1 1 d DU . .
H11 H -0.3158 0.0305 0.8428 0.061 Uiso 1 1 calc R . .
C12 C -0.3306(5) -0.0215(4) 0.9381(5) 0.050(2) Uani 1 1 d DU . .
C13 C -0.3489(8) 0.0574(6) 1.1301(6) 0.073(3) Uani 1 1 d DU . .
H13A H -0.3058 0.0315 1.1661 0.109 Uiso 1 1 calc R . .
H13C H -0.4051 0.0427 1.1333 0.109 Uiso 1 1 calc R . .
H13B H -0.3419 0.1035 1.1449 0.109 Uiso 1 1 calc R . .
C14 C -0.3086(7) 0.1554(5) 0.8768(7) 0.073(3) Uani 1 1 d DU . .
H14B H -0.2495 0.1584 0.8740 0.109 Uiso 1 1 calc R . .
H14C H -0.3244 0.1951 0.9010 0.109 Uiso 1 1 calc R . .
H14A H -0.3448 0.1505 0.8235 0.109 Uiso 1 1 calc R . .
C15 C -0.3286(7) -0.0874(5) 0.9030(6) 0.065(3) Uani 1 1 d DU . .
H15B H -0.2713 -0.1052 0.9192 0.098 Uiso 1 1 calc R . .
H15A H -0.3454 -0.0841 0.8453 0.098 Uiso 1 1 calc R . .
H15C H -0.3678 -0.1162 0.9212 0.098 Uiso 1 1 calc R . .
C16 C -0.224(3) -0.188(3) 1.215(3) 0.050(4) Uani 0.16(4) 1 d PDU A 1
C17 C -0.172(4) -0.159(3) 1.283(3) 0.053(5) Uani 0.16(4) 1 d PDU A 1
C18 C -0.101(4) -0.193(3) 1.325(3) 0.058(5) Uani 0.16(4) 1 d PDU A 1
H18 H -0.0653 -0.1746 1.3703 0.069 Uiso 0.16(4) 1 calc PR A 1
C19 C -0.082(4) -0.254(3) 1.300(4) 0.062(5) Uani 0.16(4) 1 d PDU A 1
C20 C -0.135(4) -0.282(3) 1.235(4) 0.060(5) Uani 0.16(4) 1 d PDU A 1
H20 H -0.1218 -0.3239 1.2190 0.072 Uiso 0.16(4) 1 calc PR A 1
C21 C -0.207(4) -0.249(3) 1.191(4) 0.057(5) Uani 0.16(4) 1 d PDU A 1
C22 C -0.192(5) -0.093(3) 1.309(5) 0.063(14) Uiso 0.16(4) 1 d PDU A 1
H22A H -0.1846 -0.0599 1.2711 0.095 Uiso 0.16(4) 1 calc PR A 1
H22C H -0.1547 -0.0830 1.3610 0.095 Uiso 0.16(4) 1 calc PR A 1
H22B H -0.2512 -0.0917 1.3139 0.095 Uiso 0.16(4) 1 calc PR A 1
C23 C -0.005(5) -0.291(4) 1.346(6) 0.071(12) Uani 0.16(4) 1 d PDU A 1
H23A H 0.0249 -0.2644 1.3910 0.107 Uiso 0.08(2) 1 calc PR A 1
H23B H 0.0332 -0.3001 1.3117 0.107 Uiso 0.08(2) 1 calc PR A 1
H23C H -0.0223 -0.3322 1.3657 0.107 Uiso 0.08(2) 1 calc PR A 1
H23D H -0.0010 -0.3334 1.3213 0.107 Uiso 0.08(2) 1 calc PR A 1
H23E H -0.0093 -0.2977 1.4006 0.107 Uiso 0.08(2) 1 calc PR A 1
H23F H 0.0462 -0.2656 1.3466 0.107 Uiso 0.08(2) 1 calc PR A 1
C24 C -0.259(5) -0.280(4) 1.118(5) 0.064(12) Uani 0.16(4) 1 d PDU A 1
H24A H -0.2298 -0.2754 1.0752 0.096 Uiso 0.16(4) 1 calc PR A 1
H24C H -0.3139 -0.2580 1.1028 0.096 Uiso 0.16(4) 1 calc PR A 1
H24B H -0.2673 -0.3262 1.1274 0.096 Uiso 0.16(4) 1 calc PR A 1
C16A C -0.2263(7) -0.1953(6) 1.2043(8) 0.048(2) Uani 0.84(4) 1 d PDU A 2
C17A C -0.1929(9) -0.1743(7) 1.2819(7) 0.053(3) Uani 0.84(4) 1 d PDU A 2
C18A C -0.1256(10) -0.2094(8) 1.3299(8) 0.062(3) Uani 0.84(4) 1 d PDU A 2
H18A H -0.1029 -0.1955 1.3826 0.075 Uiso 0.84(4) 1 calc PR A 2
C19A C -0.0920(9) -0.2636(8) 1.3019(9) 0.060(3) Uani 0.84(4) 1 d PDU A 2
C20A C -0.1247(10) -0.2826(7) 1.2260(9) 0.063(3) Uani 0.84(4) 1 d PDU A 2
H20A H -0.1010 -0.3193 1.2062 0.075 Uiso 0.84(4) 1 calc PR A 2
C21A C -0.1925(9) -0.2498(7) 1.1759(8) 0.056(3) Uani 0.84(4) 1 d PDU A 2
C22A C -0.2250(14) -0.1132(10) 1.3119(9) 0.072(5) Uani 0.84(4) 1 d PDU A 2
H22D H -0.2275 -0.0781 1.2733 0.108 Uiso 0.84(4) 1 calc PR A 2
H22F H -0.1868 -0.1006 1.3621 0.108 Uiso 0.84(4) 1 calc PR A 2
H22E H -0.2815 -0.1210 1.3199 0.108 Uiso 0.84(4) 1 calc PR A 2
C23A C -0.0175(11) -0.2988(10) 1.3558(13) 0.079(5) Uani 0.84(4) 1 d PDU A 2
H23G H -0.0040 -0.2780 1.4079 0.119 Uiso 0.42(2) 1 calc PR A 2
H23H H 0.0317 -0.2963 1.3329 0.119 Uiso 0.42(2) 1 calc PR A 2
H23I H -0.0323 -0.3445 1.3612 0.119 Uiso 0.42(2) 1 calc PR A 2
H23J H 0.0009 -0.3346 1.3268 0.119 Uiso 0.42(2) 1 calc PR A 2
H23K H -0.0347 -0.3162 1.4017 0.119 Uiso 0.42(2) 1 calc PR A 2
H23L H 0.0292 -0.2680 1.3734 0.119 Uiso 0.42(2) 1 calc PR A 2
C24A C -0.2256(15) -0.2722(8) 1.0926(10) 0.079(6) Uani 0.84(4) 1 d PDU A 2
H24D H -0.2186 -0.2374 1.0564 0.118 Uiso 0.84(4) 1 calc PR A 2
H24F H -0.2856 -0.2831 1.0839 0.118 Uiso 0.84(4) 1 calc PR A 2
H24E H -0.1943 -0.3109 1.0831 0.118 Uiso 0.84(4) 1 calc PR A 2
C25 C 0.0740(5) 0.0667(5) 1.3255(5) 0.0463(19) Uani 1 1 d U B .
C26 C 0.1337(6) 0.0388(6) 1.3891(6) 0.054(2) Uani 1 1 d U . .
C27 C 0.1642(7) 0.0760(6) 1.4580(6) 0.068(3) Uani 1 1 d U B .
H27 H 0.2041 0.0577 1.5014 0.082 Uiso 1 1 calc R . .
C28 C 0.1366(7) 0.1383(7) 1.4623(7) 0.072(3) Uani 1 1 d U . .
H28 H 0.1588 0.1634 1.5084 0.086 Uiso 1 1 calc R B .
C29 C 0.0770(7) 0.1657(6) 1.4010(6) 0.068(3) Uani 1 1 d U B .
H29 H 0.0570 0.2087 1.4056 0.081 Uiso 1 1 calc R . .
C30 C 0.0463(6) 0.1295(5) 1.3321(5) 0.049(2) Uani 1 1 d U . .
C31 C 0.1621(8) -0.0347(7) 1.3897(10) 0.051(2) Uani 0.782(15) 1 d PDU B 1
C32 C 0.1185(8) -0.0834(6) 1.4194(9) 0.049(3) Uani 0.782(15) 1 d PDU B 1
C33 C 0.1458(8) -0.1483(6) 1.4182(8) 0.056(3) Uani 0.782(15) 1 d PDU B 1
H33 H 0.1171 -0.1817 1.4391 0.067 Uiso 0.782(15) 1 calc PR B 1
C34 C 0.2131(8) -0.1646(6) 1.3875(8) 0.061(3) Uani 0.782(15) 1 d PDU B 1
C35 C 0.2532(9) -0.1164(7) 1.3575(9) 0.062(3) Uani 0.782(15) 1 d PDU B 1
H35 H 0.2994 -0.1276 1.3359 0.075 Uiso 0.782(15) 1 calc PR B 1
C36 C 0.2289(7) -0.0508(7) 1.3574(8) 0.057(3) Uani 0.782(15) 1 d PDU B 1
C37 C 0.0435(10) -0.0674(8) 1.4507(12) 0.055(4) Uani 0.782(15) 1 d PDU B 1
H37C H 0.0598 -0.0359 1.4939 0.083 Uiso 0.782(15) 1 calc PR B 1
H37B H 0.0223 -0.1072 1.4702 0.083 Uiso 0.782(15) 1 calc PR B 1
H37A H -0.0008 -0.0485 1.4084 0.083 Uiso 0.782(15) 1 calc PR B 1
C38 C 0.2422(11) -0.2352(7) 1.3904(12) 0.089(5) Uani 0.782(15) 1 d PDU B 1
H38A H 0.2496 -0.2481 1.3385 0.133 Uiso 0.782(15) 1 calc PR B 1
H38B H 0.1997 -0.2632 1.4049 0.133 Uiso 0.782(15) 1 calc PR B 1
H38C H 0.2960 -0.2397 1.4297 0.133 Uiso 0.782(15) 1 calc PR B 1
C39 C 0.2752(8) 0.0011(8) 1.3252(9) 0.066(4) Uani 0.782(15) 1 d PDU B 1
H39B H 0.3297 -0.0159 1.3202 0.099 Uiso 0.782(15) 1 calc PR B 1
H39C H 0.2844 0.0385 1.3611 0.099 Uiso 0.782(15) 1 calc PR B 1
H39A H 0.2417 0.0148 1.2733 0.099 Uiso 0.782(15) 1 calc PR B 1
C31A C 0.171(3) -0.0122(18) 1.383(4) 0.055(4) Uani 0.218(15) 1 d PDU B 2
C32A C 0.139(3) -0.0669(18) 1.415(4) 0.055(4) Uani 0.218(15) 1 d PDU B 2
C33A C 0.180(3) -0.1271(17) 1.416(3) 0.057(4) Uani 0.218(15) 1 d PDU B 2
H33A H 0.1582 -0.1649 1.4351 0.068 Uiso 0.218(15) 1 calc PR B 2
C34A C 0.252(3) -0.1314(18) 1.388(3) 0.061(5) Uani 0.218(15) 1 d PDU B 2
C35A C 0.277(2) -0.0789(19) 1.351(3) 0.061(5) Uani 0.218(15) 1 d PDU B 2
H35A H 0.3188 -0.0847 1.3218 0.074 Uiso 0.218(15) 1 calc PR B 2
C36A C 0.242(3) -0.0166(18) 1.354(3) 0.057(4) Uani 0.218(15) 1 d PDU B 2
C37A C 0.067(4) -0.059(3) 1.453(5) 0.045(11) Uiso 0.218(15) 1 d PDU B 2
H37F H 0.0830 -0.0293 1.4983 0.068 Uiso 0.218(15) 1 calc PR B 2
H37E H 0.0522 -0.1017 1.4720 0.068 Uiso 0.218(15) 1 calc PR B 2
H37D H 0.0176 -0.0415 1.4152 0.068 Uiso 0.218(15) 1 calc PR B 2
C38A C 0.290(3) -0.198(2) 1.377(3) 0.074(9) Uani 0.218(15) 1 d PDU B 2
H38D H 0.2542 -0.2197 1.3308 0.112 Uiso 0.218(15) 1 calc PR B 2
H38F H 0.2931 -0.2244 1.4240 0.112 Uiso 0.218(15) 1 calc PR B 2
H38E H 0.3467 -0.1918 1.3686 0.112 Uiso 0.218(15) 1 calc PR B 2
C39A C 0.272(3) 0.040(2) 1.315(3) 0.061(9) Uani 0.218(15) 1 d PDU B 2
H39F H 0.2718 0.0795 1.3467 0.091 Uiso 0.218(15) 1 calc PR B 2
H39D H 0.2341 0.0464 1.2625 0.091 Uiso 0.218(15) 1 calc PR B 2
H39E H 0.3293 0.0318 1.3094 0.091 Uiso 0.218(15) 1 calc PR B 2
C40 C -0.0093(16) 0.1565(10) 1.2663(14) 0.048(3) Uani 0.43(4) 1 d PDU B 1
C41 C -0.0966(17) 0.1573(10) 1.2602(13) 0.048(4) Uani 0.43(4) 1 d PDU B 1
C42 C -0.1498(18) 0.1877(12) 1.1946(14) 0.054(4) Uani 0.43(4) 1 d PDU B 1
H42 H -0.2088 0.1890 1.1906 0.064 Uiso 0.43(4) 1 calc PR B 1
C43 C -0.1181(18) 0.2158(13) 1.1357(15) 0.052(4) Uani 0.43(4) 1 d PDU B 1
C44 C -0.0328(18) 0.2143(14) 1.1429(14) 0.049(4) Uani 0.43(4) 1 d PDU B 1
H44 H -0.0105 0.2337 1.1028 0.058 Uiso 0.43(4) 1 calc PR B 1
C45 C 0.0229(15) 0.1848(13) 1.2079(14) 0.045(4) Uani 0.43(4) 1 d PDU B 1
C46 C -0.1316(18) 0.1260(15) 1.3233(14) 0.048(5) Uani 0.43(4) 1 d PDU B 1
H46A H -0.1084 0.0819 1.3338 0.072 Uiso 0.43(4) 1 calc PR B 1
H46B H -0.1932 0.1236 1.3056 0.072 Uiso 0.43(4) 1 calc PR B 1
H46C H -0.1160 0.1520 1.3716 0.072 Uiso 0.43(4) 1 calc PR B 1
C47 C -0.177(2) 0.2480(18) 1.0645(18) 0.074(9) Uani 0.43(4) 1 d PDU B 1
H47A H -0.1718 0.2259 1.0161 0.112 Uiso 0.43(4) 1 calc PR B 1
H47B H -0.1619 0.2940 1.0622 0.112 Uiso 0.43(4) 1 calc PR B 1
H47C H -0.2355 0.2446 1.0694 0.112 Uiso 0.43(4) 1 calc PR B 1
C48 C 0.1157(16) 0.185(2) 1.212(2) 0.069(8) Uani 0.43(4) 1 d PDU B 1
H48A H 0.1247 0.1969 1.1601 0.103 Uiso 0.43(4) 1 calc PR B 1
H48B H 0.1392 0.1417 1.2268 0.103 Uiso 0.43(4) 1 calc PR B 1
H48C H 0.1439 0.2171 1.2512 0.103 Uiso 0.43(4) 1 calc PR B 1
C40A C -0.0204(13) 0.1610(8) 1.2625(11) 0.047(3) Uani 0.57(4) 1 d PDU B 2
C41A C -0.1065(13) 0.1514(9) 1.2577(11) 0.046(3) Uani 0.57(4) 1 d PDU B 2
C42A C -0.1660(14) 0.1831(9) 1.1975(11) 0.054(4) Uani 0.57(4) 1 d PDU B 2
H42A H -0.2246 0.1768 1.1933 0.065 Uiso 0.57(4) 1 calc PR B 2
C43A C -0.1402(14) 0.2234(10) 1.1446(11) 0.050(4) Uani 0.57(4) 1 d PDU B 2
C44A C -0.0563(14) 0.2329(11) 1.1502(11) 0.053(4) Uani 0.57(4) 1 d PDU B 2
H44A H -0.0390 0.2610 1.1137 0.064 Uiso 0.57(4) 1 calc PR B 2
C45A C 0.0050(13) 0.2018(11) 1.2091(11) 0.050(4) Uani 0.57(4) 1 d PDU B 2
C46A C -0.1367(17) 0.1067(13) 1.3130(15) 0.063(7) Uiso 0.57(4) 1 d PDU B 2
H46D H -0.1363 0.0616 1.2945 0.094 Uiso 0.57(4) 1 calc PR B 2
H46E H -0.1943 0.1188 1.3148 0.094 Uiso 0.57(4) 1 calc PR B 2
H46F H -0.0994 0.1104 1.3660 0.094 Uiso 0.57(4) 1 calc PR B 2
C47A C -0.2040(17) 0.2585(13) 1.0798(13) 0.066(7) Uani 0.57(4) 1 d PDU B 2
H47D H -0.2121 0.2339 1.0304 0.099 Uiso 0.57(4) 1 calc PR B 2
H47E H -0.1831 0.3022 1.0724 0.099 Uiso 0.57(4) 1 calc PR B 2
H47F H -0.2580 0.2619 1.0948 0.099 Uiso 0.57(4) 1 calc PR B 2
C48A C 0.0963(14) 0.2136(15) 1.2123(15) 0.062(6) Uani 0.57(4) 1 d PDU B 2
H48D H 0.1209 0.1744 1.1947 0.093 Uiso 0.57(4) 1 calc PR B 2
H48F H 0.1265 0.2239 1.2665 0.093 Uiso 0.57(4) 1 calc PR B 2
H48E H 0.1014 0.2502 1.1776 0.093 Uiso 0.57(4) 1 calc PR B 2
O1 O 0.0830(5) -0.2159(4) 1.1307(5) 0.084(2) Uani 1 1 d DU . .
C49 C 0.1293(10) -0.2426(7) 1.2031(9) 0.103(4) Uani 1 1 d DU C .
H49B H 0.0995 -0.2347 1.2453 0.124 Uiso 1 1 calc R . .
H49A H 0.1860 -0.2224 1.2189 0.124 Uiso 1 1 calc R . .
C50 C 0.1366(11) -0.3129(7) 1.1901(10) 0.112(4) Uani 1 1 d DU . .
H50C H 0.1946 -0.3238 1.1862 0.134 Uiso 0.42(3) 1 calc PR C 2
H50D H 0.1241 -0.3379 1.2344 0.134 Uiso 0.42(3) 1 calc PR C 2
H50B H 0.1905 -0.3302 1.2225 0.134 Uiso 0.58(3) 1 d PR C 1
H50A H 0.0892 -0.3371 1.2029 0.134 Uiso 0.58(3) 1 d PR C 1
C51 C 0.134(2) -0.3174(12) 1.1064(13) 0.109(6) Uani 0.58(3) 1 d PDU C 1
H51B H 0.1137 -0.3607 1.0849 0.131 Uiso 0.58(3) 1 calc PR C 1
H51A H 0.1905 -0.3092 1.0965 0.131 Uiso 0.58(3) 1 calc PR C 1
C51A C 0.077(3) -0.3288(11) 1.1179(19) 0.106(6) Uani 0.42(3) 1 d PDU C 2
H51D H 0.0369 -0.3623 1.1273 0.128 Uiso 0.42(3) 1 calc PR C 2
H51C H 0.1064 -0.3459 1.0788 0.128 Uiso 0.42(3) 1 calc PR C 2
C52 C 0.072(2) -0.2641(10) 1.0717(12) 0.101(5) Uani 0.58(3) 1 d PDU C 1
H52A H 0.0851 -0.2463 1.0231 0.121 Uiso 0.58(3) 1 calc PR C 1
H52B H 0.0138 -0.2810 1.0587 0.121 Uiso 0.58(3) 1 calc PR C 1
C52A C 0.032(2) -0.2688(10) 1.0892(18) 0.093(6) Uani 0.42(3) 1 d PDU C 2
H52C H 0.0259 -0.2645 1.0316 0.112 Uiso 0.42(3) 1 calc PR C 2
H52D H -0.0243 -0.2687 1.1001 0.112 Uiso 0.42(3) 1 calc PR C 2
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'
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
C1 Cd1 Cl4 122.1(2) . .
C1 Cd1 Cl3 129.2(3) . .
Cl4 Cd1 Cl3 88.42(9) . .
C1 Cd1 Cl1 128.6(3) . .
Cl4 Cd1 Cl1 88.03(8) . .
Cl3 Cd1 Cl1 87.58(7) . .
C1 Cd1 Li1 145.6(4) . .
Cl4 Cd1 Li1 43.3(4) . .
Cl3 Cd1 Li1 45.2(4) . .
Cl1 Cd1 Li1 85.4(3) . .
C25 Cd2 Cl4 125.4(3) . .
C25 Cd2 Cl2 128.3(2) . .
Cl4 Cd2 Cl2 87.57(10) . .
C25 Cd2 Cl1 126.1(3) . .
Cl4 Cd2 Cl1 88.94(8) . .
Cl2 Cd2 Cl1 87.84(7) . .
C25 Cd2 Li1 149.5(4) . .
Cl4 Cd2 Li1 42.9(4) . .
Cl2 Cd2 Li1 44.9(4) . .
Cl1 Cd2 Li1 84.3(3) . .
Cl2 Cd3 Cl2 180.0 3_557 .
Cl2 Cd3 Cl3 90.94(9) 3_557 .
Cl2 Cd3 Cl3 89.06(9) . .
Cl2 Cd3 Cl3 89.06(9) 3_557 3_557
Cl2 Cd3 Cl3 90.94(9) . 3_557
Cl3 Cd3 Cl3 180.0 . 3_557
Cl2 Cd3 Cl1 92.47(7) 3_557 .
Cl2 Cd3 Cl1 87.53(7) . .
Cl3 Cd3 Cl1 85.68(7) . .
Cl3 Cd3 Cl1 94.32(7) 3_557 .
Cl2 Cd3 Cl1 87.53(7) 3_557 3_557
Cl2 Cd3 Cl1 92.47(7) . 3_557
Cl3 Cd3 Cl1 94.32(7) . 3_557
Cl3 Cd3 Cl1 85.68(7) 3_557 3_557
Cl1 Cd3 Cl1 180.0 . 3_557
Cl2 Cd3 Li1 44.7(3) 3_557 3_557
Cl2 Cd3 Li1 135.3(3) . 3_557
Cl3 Cd3 Li1 135.6(3) . 3_557
Cl3 Cd3 Li1 44.4(3) 3_557 3_557
Cl1 Cd3 Li1 96.1(3) . 3_557
Cl1 Cd3 Li1 83.9(3) 3_557 3_557
Cl2 Cd3 Li1 135.3(3) 3_557 .
Cl2 Cd3 Li1 44.7(3) . .
Cl3 Cd3 Li1 44.4(3) . .
Cl3 Cd3 Li1 135.6(3) 3_557 .
Cl1 Cd3 Li1 83.9(3) . .
Cl1 Cd3 Li1 96.1(3) 3_557 .
Li1 Cd3 Li1 179.999(2) 3_557 .
O1 Li1 Cl4 113.9(10) . .
O1 Li1 Cl3 112.4(10) . .
Cl4 Li1 Cl3 101.1(6) . .
O1 Li1 Cl2 128.0(9) . .
Cl4 Li1 Cl2 97.2(7) . .
Cl3 Li1 Cl2 100.2(7) . .
Cd1 Cl1 Cd2 89.04(7) . .
Cd1 Cl1 Cd3 92.40(7) . .
Cd2 Cl1 Cd3 89.73(7) . .
Li1 Cl2 Cd2 85.9(5) . .
Li1 Cl2 Cd3 86.2(4) . .
Cd2 Cl2 Cd3 94.85(8) . .
Li1 Cl3 Cd1 84.3(5) . .
Li1 Cl3 Cd3 84.5(5) . .
Cd1 Cl3 Cd3 94.28(8) . .
Li1 Cl4 Cd2 88.9(5) . .
Li1 Cl4 Cd1 86.1(4) . .
Cd2 Cl4 Cd1 93.80(10) . .
C2 C1 C6 117.3(8) . .
C2 C1 Cd1 121.3(7) . .
C6 C1 Cd1 121.4(6) . .
C3 C2 C1 119.9(9) . .
C3 C2 C7 121.1(8) . .
C1 C2 C7 119.0(8) . .
C4 C3 C2 121.7(9) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 121.1(9) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C4 C5 C6 119.2(9) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C5 C6 C1 120.7(8) . .
C5 C6 C16A 119.8(9) . .
C1 C6 C16A 119.5(8) . .
C5 C6 C16 120(2) . .
C1 C6 C16 118(2) . .
C12 C7 C8 119.6(8) . .
C12 C7 C2 121.4(8) . .
C8 C7 C2 118.9(8) . .
C9 C8 C7 119.4(8) . .
C9 C8 C13 120.6(8) . .
C7 C8 C13 120.0(8) . .
C10 C9 C8 121.8(9) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C11 C10 C9 118.2(8) . .
C11 C10 C14 119.7(9) . .
C9 C10 C14 122.1(9) . .
C10 C11 C12 122.8(9) . .
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C7 C12 C11 118.1(8) . .
C7 C12 C15 120.9(8) . .
C11 C12 C15 121.0(9) . .
C8 C13 H13A 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
H13C C13 H13B 109.5 . .
C10 C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C14 H14A 109.5 . .
H14B C14 H14A 109.5 . .
H14C C14 H14A 109.5 . .
C12 C15 H15B 109.5 . .
C12 C15 H15A 109.5 . .
H15B C15 H15A 109.5 . .
C12 C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
C21 C16 C17 120.4(17) . .
C21 C16 C6 110(3) . .
C17 C16 C6 129(3) . .
C16 C17 C18 119.0(16) . .
C16 C17 C22 120.4(19) . .
C18 C17 C22 121(2) . .
C19 C18 C17 120.7(18) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C20 C19 C18 119.4(17) . .
C20 C19 C23 121(2) . .
C18 C19 C23 120(2) . .
C19 C20 C21 122.1(18) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C16 C21 C20 118.4(17) . .
C16 C21 C24 122(2) . .
C20 C21 C24 120(2) . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C19 C23 H23D 109.5 . .
H23A C23 H23D 141.1 . .
H23B C23 H23D 56.3 . .
H23C C23 H23D 56.3 . .
C19 C23 H23E 109.5 . .
H23A C23 H23E 56.3 . .
H23B C23 H23E 141.1 . .
H23C C23 H23E 56.3 . .
H23D C23 H23E 109.5 . .
C19 C23 H23F 109.5 . .
H23A C23 H23F 56.3 . .
H23B C23 H23F 56.3 . .
H23C C23 H23F 141.1 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C21A C16A C17A 119.8(9) . .
C21A C16A C6 122.4(10) . .
C17A C16A C6 117.8(10) . .
C16A C17A C18A 118.9(9) . .
C16A C17A C22A 120.5(9) . .
C18A C17A C22A 120.5(10) . .
C19A C18A C17A 121.4(10) . .
C19A C18A H18A 119.3 . .
C17A C18A H18A 119.3 . .
C20A C19A C18A 118.6(9) . .
C20A C19A C23A 122.1(11) . .
C18A C19A C23A 119.2(11) . .
C19A C20A C21A 122.3(10) . .
C19A C20A H20A 118.9 . .
C21A C20A H20A 118.9 . .
C16A C21A C20A 119.0(9) . .
C16A C21A C24A 120.8(9) . .
C20A C21A C24A 120.2(10) . .
C17A C22A H22D 109.5 . .
C17A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
C17A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
H22F C22A H22E 109.5 . .
C19A C23A H23G 109.5 . .
C19A C23A H23H 109.5 . .
H23G C23A H23H 109.5 . .
C19A C23A H23I 109.5 . .
H23G C23A H23I 109.5 . .
H23H C23A H23I 109.5 . .
C19A C23A H23J 109.5 . .
H23G C23A H23J 141.1 . .
H23H C23A H23J 56.3 . .
H23I C23A H23J 56.3 . .
C19A C23A H23K 109.5 . .
H23G C23A H23K 56.3 . .
H23H C23A H23K 141.1 . .
H23I C23A H23K 56.3 . .
H23J C23A H23K 109.5 . .
C19A C23A H23L 109.5 . .
H23G C23A H23L 56.3 . .
H23H C23A H23L 56.3 . .
H23I C23A H23L 141.1 . .
H23J C23A H23L 109.5 . .
H23K C23A H23L 109.5 . .
C21A C24A H24D 109.5 . .
C21A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
C21A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
H24F C24A H24E 109.5 . .
C30 C25 C26 119.5(9) . .
C30 C25 Cd2 122.7(7) . .
C26 C25 Cd2 117.7(8) . .
C31A C26 C25 123(3) . .
C31A C26 C27 117(3) . .
C25 C26 C27 119.1(11) . .
C25 C26 C31 122.7(10) . .
C27 C26 C31 118.0(11) . .
C28 C27 C26 120.1(11) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 121.3(11) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C28 C29 C30 119.3(12) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C25 C30 C40 117.7(11) . .
C25 C30 C29 120.7(10) . .
C40 C30 C29 121.6(13) . .
C25 C30 C40A 120.2(9) . .
C29 C30 C40A 119.1(11) . .
C36 C31 C32 120.2(10) . .
C36 C31 C26 119.0(10) . .
C32 C31 C26 120.7(9) . .
C31 C32 C33 118.7(10) . .
C31 C32 C37 120.9(10) . .
C33 C32 C37 120.4(11) . .
C34 C33 C32 121.4(11) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C35 C34 C33 118.6(11) . .
C35 C34 C38 122.0(11) . .
C33 C34 C38 119.3(12) . .
C34 C35 C36 122.4(11) . .
C34 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C31 C36 C35 118.6(10) . .
C31 C36 C39 120.2(11) . .
C35 C36 C39 121.2(10) . .
C26 C31A C36A 124(2) . .
C26 C31A C32A 115(2) . .
C36A C31A C32A 121.0(17) . .
C31A C32A C33A 119.0(16) . .
C31A C32A C37A 119.8(19) . .
C33A C32A C37A 121(2) . .
C34A C33A C32A 120.1(17) . .
C34A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C35A C34A C33A 119.5(18) . .
C35A C34A C38A 118(2) . .
C33A C34A C38A 121(2) . .
C34A C35A C36A 121.6(18) . .
C34A C35A H35A 119.2 . .
C36A C35A H35A 119.2 . .
C31A C36A C35A 117.5(17) . .
C31A C36A C39A 121.0(19) . .
C35A C36A C39A 120.5(19) . .
C32A C37A H37F 109.5 . .
C32A C37A H37E 109.5 . .
H37F C37A H37E 109.5 . .
C32A C37A H37D 109.5 . .
H37F C37A H37D 109.5 . .
H37E C37A H37D 109.5 . .
C34A C38A H38D 109.5 . .
C34A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
C34A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
H38F C38A H38E 109.5 . .
C36A C39A H39F 109.5 . .
C36A C39A H39D 109.5 . .
H39F C39A H39D 109.5 . .
C36A C39A H39E 109.5 . .
H39F C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C45 C40 C30 119.1(17) . .
C45 C40 C41 119.9(14) . .
C30 C40 C41 121.0(16) . .
C40 C41 C42 118.9(13) . .
C40 C41 C46 119.9(15) . .
C42 C41 C46 121.2(15) . .
C43 C42 C41 121.5(15) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C44 C43 C42 118.5(14) . .
C44 C43 C47 120.8(16) . .
C42 C43 C47 120.7(16) . .
C43 C44 C45 121.9(14) . .
C43 C44 H44 119.1 . .
C45 C44 H44 119.1 . .
C40 C45 C44 119.2(14) . .
C40 C45 C48 121.8(15) . .
C44 C45 C48 119.0(15) . .
C45A C40A C41A 120.2(12) . .
C45A C40A C30 120.4(13) . .
C41A C40A C30 119.3(13) . .
C40A C41A C42A 118.8(12) . .
C40A C41A C46A 121.9(13) . .
C42A C41A C46A 119.2(13) . .
C43A C42A C41A 120.6(13) . .
C43A C42A H42A 119.7 . .
C41A C42A H42A 119.7 . .
C44A C43A C42A 120.2(12) . .
C44A C43A C47A 118.8(13) . .
C42A C43A C47A 121.1(14) . .
C43A C44A C45A 120.8(12) . .
C43A C44A H44A 119.6 . .
C45A C44A H44A 119.6 . .
C40A C45A C44A 119.4(12) . .
C40A C45A C48A 121.9(12) . .
C44A C45A C48A 118.7(12) . .
C41A C46A H46D 109.5 . .
C41A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C41A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
C43A C47A H47D 109.5 . .
C43A C47A H47E 109.5 . .
H47D C47A H47E 109.5 . .
C43A C47A H47F 109.5 . .
H47D C47A H47F 109.5 . .
H47E C47A H47F 109.5 . .
C45A C48A H48D 109.5 . .
C45A C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
C45A C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
H48F C48A H48E 109.5 . .
C52 O1 C49 109.0(11) . .
C49 O1 C52A 105.8(13) . .
C52 O1 Li1 128.2(11) . .
C49 O1 Li1 122.7(10) . .
C52A O1 Li1 119.9(12) . .
O1 C49 C50 106.7(12) . .
O1 C49 H49B 110.4 . .
C50 C49 H49B 110.4 . .
O1 C49 H49A 110.4 . .
C50 C49 H49A 110.4 . .
H49B C49 H49A 108.6 . .
C51A C50 C49 107.2(14) . .
C51 C50 C49 103.6(14) . .
C51A C50 H50C 110.3 . .
C51 C50 H50C 73.3 . .
C49 C50 H50C 110.3 . .
C51A C50 H50D 110.3 . .
C51 C50 H50D 142.4 . .
C49 C50 H50D 110.3 . .
H50C C50 H50D 108.5 . .
C51A C50 H50B 138.0 . .
C51 C50 H50B 110.9 . .
C49 C50 H50B 111.0 . .
H50D C50 H50B 71.9 . .
C51A C50 H50A 71.6 . .
C51 C50 H50A 111.3 . .
C49 C50 H50A 111.1 . .
H50C C50 H50A 135.6 . .
H50B C50 H50A 109.0 . .
C50 C51 C52 102.2(16) . .
C50 C51 H51B 111.3 . .
C52 C51 H51B 111.3 . .
C50 C51 H51A 111.3 . .
C52 C51 H51A 111.3 . .
H51B C51 H51A 109.2 . .
C50 C51A C52A 106.8(17) . .
C52A C51A H50A 112.6 . .
C50 C51A H51D 110.4 . .
C52A C51A H51D 110.4 . .
H50A C51A H51D 71.5 . .
C50 C51A H51C 110.4 . .
C52A C51A H51C 110.4 . .
H50A C51A H51C 133.7 . .
H51D C51A H51C 108.6 . .
O1 C52 C51 105.2(16) . .
O1 C52 H52A 110.7 . .
C51 C52 H52A 110.7 . .
O1 C52 H52B 110.7 . .
C51 C52 H52B 110.7 . .
H52A C52 H52B 108.8 . .
O1 C52A C51A 106.5(17) . .
O1 C52A H52C 110.4 . .
C51A C52A H52C 110.4 . .
O1 C52A H52D 110.4 . .
C51A C52A H52D 110.4 . .
H52C C52A H52D 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 C1 2.123(9) .
Cd1 Cl4 2.603(3) .
Cd1 Cl3 2.604(3) .
Cd1 Cl1 2.658(2) .
Cd1 Li1 3.359(17) .
Cd2 C25 2.132(10) .
Cd2 Cl4 2.529(3) .
Cd2 Cl2 2.572(3) .
Cd2 Cl1 2.687(2) .
Cd2 Li1 3.39(2) .
Cd3 Cl2 2.582(3) 3_557
Cd3 Cl2 2.582(3) .
Cd3 Cl3 2.663(3) .
Cd3 Cl3 2.663(3) 3_557
Cd3 Cl1 2.692(2) .
Cd3 Cl1 2.692(2) 3_557
Cd3 Li1 3.406(19) 3_557
Cd3 Li1 3.406(19) .
Li1 O1 1.86(2) .
Li1 Cl4 2.31(2) .
Li1 Cl3 2.396(18) .
Li1 Cl2 2.40(2) .
C1 C2 1.422(12) .
C1 C6 1.423(12) .
C2 C3 1.375(13) .
C2 C7 1.493(12) .
C3 C4 1.350(14) .
C3 H3 0.9500 .
C4 C5 1.385(13) .
C4 H4 0.9500 .
C5 C6 1.394(12) .
C5 H5 0.9500 .
C6 C16A 1.498(14) .
C6 C16 1.53(5) .
C7 C12 1.392(10) .
C7 C8 1.413(10) .
C8 C9 1.391(10) .
C8 C13 1.502(11) .
C9 C10 1.372(11) .
C9 H9 0.9500 .
C10 C11 1.371(11) .
C10 C14 1.524(11) .
C11 C12 1.409(10) .
C11 H11 0.9500 .
C12 C15 1.488(11) .
C13 H13A 0.9800 .
C13 H13C 0.9800 .
C13 H13B 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14A 0.9800 .
C15 H15B 0.9800 .
C15 H15A 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.386(15) .
C16 C17 1.403(15) .
C17 C18 1.408(15) .
C17 C22 1.502(15) .
C18 C19 1.379(15) .
C18 H18 0.9500 .
C19 C20 1.364(16) .
C19 C23 1.527(11) .
C20 C21 1.407(15) .
C20 H20 0.9500 .
C21 C24 1.496(15) .
C22 H22A 0.9800 .
C22 H22C 0.9800 .
C22 H22B 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C24 H24A 0.9800 .
C24 H24C 0.9800 .
C24 H24B 0.9800 .
C16A C21A 1.390(11) .
C16A C17A 1.401(11) .
C17A C18A 1.408(11) .
C17A C22A 1.502(12) .
C18A C19A 1.380(12) .
C18A H18A 0.9500 .
C19A C20A 1.362(12) .
C19A C23A 1.527(10) .
C20A C21A 1.405(11) .
C20A H20A 0.9500 .
C21A C24A 1.496(12) .
C22A H22D 0.9800 .
C22A H22F 0.9800 .
C22A H22E 0.9800 .
C23A H23G 0.9800 .
C23A H23H 0.9800 .
C23A H23I 0.9800 .
C23A H23J 0.9800 .
C23A H23K 0.9800 .
C23A H23L 0.9800 .
C24A H24D 0.9800 .
C24A H24F 0.9800 .
C24A H24E 0.9800 .
C25 C30 1.379(14) .
C25 C26 1.410(13) .
C26 C31A 1.22(3) .
C26 C27 1.411(14) .
C26 C31 1.578(17) .
C27 C28 1.363(17) .
C27 H27 0.9500 .
C28 C29 1.380(16) .
C28 H28 0.9500 .
C29 C30 1.401(13) .
C29 H29 0.9500 .
C30 C40 1.40(3) .
C30 C40A 1.56(2) .
C31 C36 1.384(12) .
C31 C32 1.398(12) .
C32 C33 1.406(12) .
C32 C37 1.494(12) .
C33 C34 1.375(12) .
C33 H33 0.9500 .
C34 C35 1.358(13) .
C34 C38 1.521(13) .
C35 C36 1.404(13) .
C35 H35 0.9500 .
C36 C39 1.491(13) .
C37 H37C 0.9800 .
C37 H37B 0.9800 .
C37 H37A 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C39 H39A 0.9800 .
C31A C36A 1.387(15) .
C31A C32A 1.403(15) .
C32A C33A 1.407(15) .
C32A C37A 1.500(15) .
C33A C34A 1.378(16) .
C33A H33A 0.9500 .
C34A C35A 1.369(16) .
C34A C38A 1.526(15) .
C35A C36A 1.406(15) .
C35A H35A 0.9500 .
C36A C39A 1.493(16) .
C37A H37F 0.9800 .
C37A H37E 0.9800 .
C37A H37D 0.9800 .
C38A H38D 0.9800 .
C38A H38F 0.9800 .
C38A H38E 0.9800 .
C39A H39F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C40 C45 1.384(13) .
C40 C41 1.404(14) .
C41 C42 1.405(13) .
C41 C46 1.503(14) .
C42 C43 1.383(14) .
C42 H42 0.9500 .
C43 C44 1.369(14) .
C43 C47 1.528(14) .
C44 C45 1.408(14) .
C44 H44 0.9500 .
C45 C48 1.500(14) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C40A C45A 1.388(13) .
C40A C41A 1.401(12) .
C41A C42A 1.407(13) .
C41A C46A 1.501(13) .
C42A C43A 1.379(13) .
C42A H42A 0.9500 .
C43A C44A 1.364(14) .
C43A C47A 1.522(13) .
C44A C45A 1.404(13) .
C44A H44A 0.9500 .
C45A C48A 1.499(13) .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C47A H47D 0.9800 .
C47A H47E 0.9800 .
C47A H47F 0.9800 .
C48A H48D 0.9800 .
C48A H48F 0.9800 .
C48A H48E 0.9800 .
O1 C52 1.410(19) .
O1 C49 1.418(15) .
O1 C52A 1.45(2) .
C49 C50 1.470(19) .
C49 H49B 0.9900 .
C49 H49A 0.9900 .
C50 C51A 1.43(2) .
C50 C51 1.45(2) .
C50 H50C 0.9900 .
C50 H50D 0.9900 .
C50 H50B 0.9900 .
C50 H50A 0.9899 .
C51 C52 1.51(3) .
C51 H51B 0.9900 .
C51 H51A 0.9900 .
C51A C52A 1.45(3) .
C51A H51D 0.9900 .
C51A H51C 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C1 Cd1 Cl1 Cd2 127.6(3) .
Cl4 Cd1 Cl1 Cd2 -3.07(9) .
Cl3 Cd1 Cl1 Cd2 -91.57(7) .
Li1 Cd1 Cl1 Cd2 -46.3(4) .
C1 Cd1 Cl1 Cd3 -142.7(3) .
Cl4 Cd1 Cl1 Cd3 86.62(9) .
Cl3 Cd1 Cl1 Cd3 -1.88(7) .
Li1 Cd1 Cl1 Cd3 43.4(4) .
C25 Cd2 Cl1 Cd1 -131.5(3) .
Cl4 Cd2 Cl1 Cd1 3.16(9) .
Cl2 Cd2 Cl1 Cd1 90.77(8) .
Li1 Cd2 Cl1 Cd1 45.9(4) .
C25 Cd2 Cl1 Cd3 136.1(3) .
Cl4 Cd2 Cl1 Cd3 -89.25(9) .
Cl2 Cd2 Cl1 Cd3 -1.64(8) .
Li1 Cd2 Cl1 Cd3 -46.5(4) .
Cl2 Cd3 Cl1 Cd1 92.60(8) 3_557
Cl2 Cd3 Cl1 Cd1 -87.40(8) .
Cl3 Cd3 Cl1 Cd1 1.84(7) .
Cl3 Cd3 Cl1 Cd1 -178.16(7) 3_557
Li1 Cd3 Cl1 Cd1 137.3(3) 3_557
Li1 Cd3 Cl1 Cd1 -42.7(3) .
Cl2 Cd3 Cl1 Cd2 -178.36(8) 3_557
Cl2 Cd3 Cl1 Cd2 1.64(8) .
Cl3 Cd3 Cl1 Cd2 90.88(7) .
Cl3 Cd3 Cl1 Cd2 -89.12(7) 3_557
Li1 Cd3 Cl1 Cd2 -133.7(3) 3_557
Li1 Cd3 Cl1 Cd2 46.3(3) .
O1 Li1 Cl2 Cd2 -133.5(13) .
Cl4 Li1 Cl2 Cd2 -5.4(5) .
Cl3 Li1 Cl2 Cd2 97.3(6) .
O1 Li1 Cl2 Cd3 131.3(13) .
Cl4 Li1 Cl2 Cd3 -100.6(5) .
Cl3 Li1 Cl2 Cd3 2.1(6) .
C25 Cd2 Cl2 Li1 139.7(5) .
Cl4 Cd2 Cl2 Li1 4.9(4) .
Cl1 Cd2 Cl2 Li1 -84.1(4) .
C25 Cd2 Cl2 Cd3 -134.5(3) .
Cl4 Cd2 Cl2 Cd3 90.75(9) .
Cl1 Cd2 Cl2 Cd3 1.72(9) .
Li1 Cd2 Cl2 Cd3 85.8(4) .
Cl3 Cd3 Cl2 Li1 -1.9(5) .
Cl3 Cd3 Cl2 Li1 178.1(5) 3_557
Cl1 Cd3 Cl2 Li1 83.8(5) .
Cl1 Cd3 Cl2 Li1 -96.2(5) 3_557
Li1 Cd3 Cl2 Li1 180.0 3_557
Cl3 Cd3 Cl2 Cd2 -87.43(9) .
Cl3 Cd3 Cl2 Cd2 92.57(9) 3_557
Cl1 Cd3 Cl2 Cd2 -1.71(8) .
Cl1 Cd3 Cl2 Cd2 178.28(8) 3_557
Li1 Cd3 Cl2 Cd2 94.4(5) 3_557
Li1 Cd3 Cl2 Cd2 -85.6(5) .
O1 Li1 Cl3 Cd1 124.4(10) .
Cl4 Li1 Cl3 Cd1 2.5(6) .
Cl2 Li1 Cl3 Cd1 -96.9(6) .
O1 Li1 Cl3 Cd3 -140.7(10) .
Cl4 Li1 Cl3 Cd3 97.4(6) .
Cl2 Li1 Cl3 Cd3 -2.1(5) .
C1 Cd1 Cl3 Li1 -133.7(6) .
Cl4 Cd1 Cl3 Li1 -2.2(5) .
Cl1 Cd1 Cl3 Li1 85.9(5) .
C1 Cd1 Cl3 Cd3 142.3(3) .
Cl4 Cd1 Cl3 Cd3 -86.19(9) .
Cl1 Cd1 Cl3 Cd3 1.91(7) .
Li1 Cd1 Cl3 Cd3 -84.0(5) .
Cl2 Cd3 Cl3 Li1 -178.1(5) 3_557
Cl2 Cd3 Cl3 Li1 1.9(5) .
Cl1 Cd3 Cl3 Li1 -85.7(5) .
Cl1 Cd3 Cl3 Li1 94.3(5) 3_557
Li1 Cd3 Cl3 Li1 180.0 3_557
Cl2 Cd3 Cl3 Cd1 -94.29(8) 3_557
Cl2 Cd3 Cl3 Cd1 85.71(8) .
Cl1 Cd3 Cl3 Cd1 -1.88(7) .
Cl1 Cd3 Cl3 Cd1 178.12(7) 3_557
Li1 Cd3 Cl3 Cd1 -96.2(5) 3_557
Li1 Cd3 Cl3 Cd1 83.8(5) .
O1 Li1 Cl4 Cd2 142.8(9) .
Cl3 Li1 Cl4 Cd2 -96.4(6) .
Cl2 Li1 Cl4 Cd2 5.5(5) .
O1 Li1 Cl4 Cd1 -123.3(9) .
Cl3 Li1 Cl4 Cd1 -2.5(6) .
Cl2 Li1 Cl4 Cd1 99.4(5) .
C25 Cd2 Cl4 Li1 -142.0(5) .
Cl2 Cd2 Cl4 Li1 -5.1(4) .
Cl1 Cd2 Cl4 Li1 82.8(4) .
C25 Cd2 Cl4 Cd1 132.0(3) .
Cl2 Cd2 Cl4 Cd1 -91.12(10) .
Cl1 Cd2 Cl4 Cd1 -3.23(9) .
Li1 Cd2 Cl4 Cd1 -86.0(4) .
C1 Cd1 Cl4 Li1 139.0(6) .
Cl3 Cd1 Cl4 Li1 2.3(5) .
Cl1 Cd1 Cl4 Li1 -85.4(5) .
C1 Cd1 Cl4 Cd2 -132.3(3) .
Cl3 Cd1 Cl4 Cd2 90.90(10) .
Cl1 Cd1 Cl4 Cd2 3.27(9) .
Li1 Cd1 Cl4 Cd2 88.6(5) .
Cl4 Cd1 C1 C2 155.5(7) .
Cl3 Cd1 C1 C2 -86.5(8) .
Cl1 Cd1 C1 C2 39.0(9) .
Li1 Cd1 C1 C2 -151.8(9) .
Cl4 Cd1 C1 C6 -24.7(9) .
Cl3 Cd1 C1 C6 93.3(8) .
Cl1 Cd1 C1 C6 -141.2(7) .
Li1 Cd1 C1 C6 28.0(12) .
C6 C1 C2 C3 -2.2(15) .
Cd1 C1 C2 C3 177.6(8) .
C6 C1 C2 C7 177.3(9) .
Cd1 C1 C2 C7 -2.9(13) .
C1 C2 C3 C4 1.6(18) .
C7 C2 C3 C4 -177.9(11) .
C2 C3 C4 C5 0(2) .
C3 C4 C5 C6 -0.1(19) .
C4 C5 C6 C1 -0.6(17) .
C4 C5 C6 C16A -179.1(11) .
C4 C5 C6 C16 170(3) .
C2 C1 C6 C5 1.8(15) .
Cd1 C1 C6 C5 -178.0(8) .
C2 C1 C6 C16A -179.8(10) .
Cd1 C1 C6 C16A 0.4(14) .
C2 C1 C6 C16 -169(3) .
Cd1 C1 C6 C16 11(3) .
C3 C2 C7 C12 -94.2(12) .
C1 C2 C7 C12 86.2(11) .
C3 C2 C7 C8 85.2(12) .
C1 C2 C7 C8 -94.4(11) .
C12 C7 C8 C9 1.5(12) .
C2 C7 C8 C9 -177.9(8) .
C12 C7 C8 C13 -178.5(9) .
C2 C7 C8 C13 2.1(12) .
C7 C8 C9 C10 -1.1(14) .
C13 C8 C9 C10 179.0(10) .
C8 C9 C10 C11 1.0(14) .
C8 C9 C10 C14 -179.9(9) .
C9 C10 C11 C12 -1.4(14) .
C14 C10 C11 C12 179.4(9) .
C8 C7 C12 C11 -1.9(12) .
C2 C7 C12 C11 177.5(7) .
C8 C7 C12 C15 177.7(8) .
C2 C7 C12 C15 -2.9(13) .
C10 C11 C12 C7 1.9(13) .
C10 C11 C12 C15 -177.7(9) .
C5 C6 C16 C21 80(3) .
C1 C6 C16 C21 -109(3) .
C16A C6 C16 C21 -10(13) .
C5 C6 C16 C17 -106(4) .
C1 C6 C16 C17 65(5) .
C16A C6 C16 C17 164(16) .
C21 C16 C17 C18 1(3) .
C6 C16 C17 C18 -173(5) .
C21 C16 C17 C22 -179(2) .
C6 C16 C17 C22 7(5) .
C16 C17 C18 C19 0(5) .
C22 C17 C18 C19 -180(3) .
C17 C18 C19 C20 -1(7) .
C17 C18 C19 C23 -180(4) .
C18 C19 C20 C21 1(8) .
C23 C19 C20 C21 180(5) .
C17 C16 C21 C20 -1(5) .
C6 C16 C21 C20 174(5) .
C17 C16 C21 C24 -177(3) .
C6 C16 C21 C24 -2(6) .
C19 C20 C21 C16 0(7) .
C19 C20 C21 C24 176(5) .
C5 C6 C16A C21A 88.9(15) .
C1 C6 C16A C21A -89.6(15) .
C16 C6 C16A C21A -176(14) .
C5 C6 C16A C17A -90.0(13) .
C1 C6 C16A C17A 91.5(14) .
C16 C6 C16A C17A 5(13) .
C21A C16A C17A C18A -0.4(11) .
C6 C16A C17A C18A 178.5(10) .
C21A C16A C17A C22A 176.2(12) .
C6 C16A C17A C22A -4.9(13) .
C16A C17A C18A C19A 0.3(11) .
C22A C17A C18A C19A -176.3(13) .
C17A C18A C19A C20A 0.6(18) .
C17A C18A C19A C23A 178.3(10) .
C18A C19A C20A C21A -1(2) .
C23A C19A C20A C21A -179.1(14) .
C17A C16A C21A C20A -0.4(17) .
C6 C16A C21A C20A -179.2(12) .
C17A C16A C21A C24A -178.4(11) .
C6 C16A C21A C24A 2.8(19) .
C19A C20A C21A C16A 1(2) .
C19A C20A C21A C24A 179.3(15) .
Cl4 Cd2 C25 C30 -127.6(7) .
Cl2 Cd2 C25 C30 112.8(7) .
Cl1 Cd2 C25 C30 -8.3(9) .
Li1 Cd2 C25 C30 176.8(9) .
Cl4 Cd2 C25 C26 52.6(8) .
Cl2 Cd2 C25 C26 -67.0(8) .
Cl1 Cd2 C25 C26 171.9(6) .
Li1 Cd2 C25 C26 -3.0(13) .
C30 C25 C26 C31A -168(2) .
Cd2 C25 C26 C31A 11(2) .
C30 C25 C26 C27 -0.5(15) .
Cd2 C25 C26 C27 179.2(8) .
C30 C25 C26 C31 174.0(9) .
Cd2 C25 C26 C31 -6.2(13) .
C31A C26 C27 C28 168(2) .
C25 C26 C27 C28 -0.4(17) .
C31 C26 C27 C28 -175.3(11) .
C26 C27 C28 C29 1.8(19) .
C27 C28 C29 C30 -2.1(18) .
C26 C25 C30 C40 176.7(14) .
Cd2 C25 C30 C40 -3.0(16) .
C26 C25 C30 C29 0.2(15) .
Cd2 C25 C30 C29 -179.5(8) .
C26 C25 C30 C40A -179.4(11) .
Cd2 C25 C30 C40A 0.8(14) .
C28 C29 C30 C25 1.1(16) .
C28 C29 C30 C40 -175.3(15) .
C28 C29 C30 C40A -179.3(12) .
C31A C26 C31 C36 -8(14) .
C25 C26 C31 C36 88.1(16) .
C27 C26 C31 C36 -97.3(16) .
C31A C26 C31 C32 175(16) .
C25 C26 C31 C32 -89.3(16) .
C27 C26 C31 C32 85.3(16) .
C36 C31 C32 C33 2(2) .
C26 C31 C32 C33 179.6(13) .
C36 C31 C32 C37 -176.8(16) .
C26 C31 C32 C37 1(2) .
C31 C32 C33 C34 -1(2) .
C37 C32 C33 C34 178.0(15) .
C32 C33 C34 C35 0(2) .
C32 C33 C34 C38 177.7(14) .
C33 C34 C35 C36 1(2) .
C38 C34 C35 C36 -177.5(14) .
C32 C31 C36 C35 -2(2) .
C26 C31 C36 C35 -179.4(12) .
C32 C31 C36 C39 179.7(13) .
C26 C31 C36 C39 2(2) .
C34 C35 C36 C31 1(2) .
C34 C35 C36 C39 179.0(13) .
C25 C26 C31A C36A 83(7) .
C27 C26 C31A C36A -85(6) .
C31 C26 C31A C36A 177(20) .
C25 C26 C31A C32A -102(5) .
C27 C26 C31A C32A 90(6) .
C31 C26 C31A C32A -8(11) .
C26 C31A C32A C33A -176(6) .
C36A C31A C32A C33A -1(10) .
C26 C31A C32A C37A -2(10) .
C36A C31A C32A C37A 174(7) .
C31A C32A C33A C34A 2(9) .
C37A C32A C33A C34A -173(6) .
C32A C33A C34A C35A -8(8) .
C32A C33A C34A C38A -171(5) .
C33A C34A C35A C36A 14(8) .
C38A C34A C35A C36A 177(5) .
C26 C31A C36A C35A -179(5) .
C32A C31A C36A C35A 6(9) .
C26 C31A C36A C39A -11(10) .
C32A C31A C36A C39A 175(6) .
C34A C35A C36A C31A -12(8) .
C34A C35A C36A C39A 179(5) .
C25 C30 C40 C45 -83.7(16) .
C29 C30 C40 C45 92.8(17) .
C40A C30 C40 C45 148(19) .
C25 C30 C40 C41 98.6(15) .
C29 C30 C40 C41 -85.0(15) .
C40A C30 C40 C41 -29(18) .
C45 C40 C41 C42 -0.7(11) .
C30 C40 C41 C42 177.1(17) .
C45 C40 C41 C46 179.4(11) .
C30 C40 C41 C46 -2.8(15) .
C40 C41 C42 C43 1.1(17) .
C46 C41 C42 C43 -179.0(13) .
C41 C42 C43 C44 -1(2) .
C41 C42 C43 C47 179.3(11) .
C42 C43 C44 C45 0(2) .
C47 C43 C44 C45 -179.9(13) .
C30 C40 C45 C44 -177.6(17) .
C41 C40 C45 C44 0.2(16) .
C30 C40 C45 C48 2(2) .
C41 C40 C45 C48 -180.0(10) .
C43 C44 C45 C40 0(2) .
C43 C44 C45 C48 -179.9(15) .
C25 C30 C40A C45A -97.3(15) .
C40 C30 C40A C45A -43(18) .
C29 C30 C40A C45A 83.1(15) .
C25 C30 C40A C41A 87.2(14) .
C40 C30 C40A C41A 141(19) .
C29 C30 C40A C41A -92.5(14) .
C45A C40A C41A C42A 0.8(15) .
C30 C40A C41A C42A 176.3(12) .
C45A C40A C41A C46A 178.6(12) .
C30 C40A C41A C46A -5.8(19) .
C40A C41A C42A C43A -0.6(16) .
C46A C41A C42A C43A -178.5(12) .
C41A C42A C43A C44A -0.1(17) .
C41A C42A C43A C47A -179.3(11) .
C42A C43A C44A C45A 0.5(17) .
C47A C43A C44A C45A 179.8(11) .
C41A C40A C45A C44A -0.3(16) .
C30 C40A C45A C44A -175.8(13) .
C41A C40A C45A C48A 179.7(12) .
C30 C40A C45A C48A 4(2) .
C43A C44A C45A C40A -0.3(16) .
C43A C44A C45A C48A 179.6(12) .
Cl4 Li1 O1 C52 129(2) .
Cl3 Li1 O1 C52 15(3) .
Cl2 Li1 O1 C52 -109(2) .
Cl4 Li1 O1 C49 -46.4(14) .
Cl3 Li1 O1 C49 -160.7(11) .
Cl2 Li1 O1 C49 74.9(17) .
Cl4 Li1 O1 C52A 92(2) .
Cl3 Li1 O1 C52A -23(2) .
Cl2 Li1 O1 C52A -147(2) .
C52 O1 C49 C50 -8(2) .
C52A O1 C49 C50 25(2) .
Li1 O1 C49 C50 168.0(12) .
O1 C49 C50 C51A -15(3) .
O1 C49 C50 C51 29(2) .
C51A C50 C51 C52 65(2) .
C49 C50 C51 C52 -36(2) .
C51 C50 C51A C52A -93(3) .
C49 C50 C51A C52A -2(4) .
C49 O1 C52 C51 -14(3) .
C52A O1 C52 C51 -104(2) .
Li1 O1 C52 C51 169.4(17) .
C50 C51 C52 O1 32(3) .
C52 O1 C52A C51A 74(3) .
C49 O1 C52A C51A -26(3) .
Li1 O1 C52A C51A -170(2) .
C50 C51A C52A O1 17(4) .
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 0.000 0.500 0.000 374 79 '2(C4 H8 O)'
2 0.500 1.000 0.500 374 79 '2(C4 H8 O)'
