#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/13/4331359.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_4331359
loop_
_publ_author_name
'Jinjin Zhang'
'Chunli Jian'
'Yuan Gao'
'Lei Wang'
'Ning Tang'
'Jincai Wu'
_publ_section_title
;
 Synthesis and Characterization of Multi-Alkali-Metal Tetraphenolates and
 Application in Ring-Opening Polymerization of Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13380
_journal_page_last               13389
_journal_paper_doi               10.1021/ic302193y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C88 H136 Li2 O10, 6(C4 H8 O)'
_chemical_formula_sum            'C56 H92 Li O8'
_chemical_formula_weight         900.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.33(7)
_cell_angle_beta                 107.34(6)
_cell_angle_gamma                109.56(7)
_cell_formula_units_Z            2
_cell_length_a                   12.94(4)
_cell_length_b                   14.87(4)
_cell_length_c                   17.42(5)
_cell_measurement_reflns_used    819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.51
_cell_volume                     2866(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.798
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0158P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                3913
_reflns_number_total             8054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302193y_si_001_1.cif
_cod_data_source_block           p-2li
_cod_original_cell_volume        2866(14)
_cod_original_formula_sum        'C56 H92 Li1 O8'
_cod_database_code               4331359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O7 O 0.2316(4) 0.4613(5) 0.0508(4) 0.248(3) Uani 1 1 d G . .
C49 C 0.1425(5) 0.4247(4) 0.0830(3) 0.156(3) Uani 1 1 d G . .
H49A H 0.1262 0.4793 0.1085 0.187 Uiso 1 1 calc R . .
H49B H 0.1691 0.3949 0.1260 0.187 Uiso 1 1 calc R . .
C50 C 0.0381(4) 0.3515(4) 0.0147(4) 0.169(3) Uani 1 1 d G . .
H50A H -0.0271 0.3718 0.0080 0.202 Uiso 1 1 calc R . .
H50B H 0.0158 0.2874 0.0255 0.202 Uiso 1 1 calc R . .
C51 C 0.0628(7) 0.3429(5) -0.0598(3) 0.235(6) Uani 1 1 d G . .
H51A H 0.0520 0.2747 -0.0839 0.282 Uiso 1 1 calc R . .
H51B H 0.0091 0.3591 -0.1014 0.282 Uiso 1 1 calc R . .
C52 C 0.1823(7) 0.4107(6) -0.0375(4) 0.251(6) Uani 1 1 d G . .
H52A H 0.1848 0.4588 -0.0686 0.301 Uiso 1 1 calc R . .
H52B H 0.2277 0.3744 -0.0511 0.301 Uiso 1 1 calc R . .
Li1 Li 0.0231(4) 0.1163(3) 0.3037(3) 0.0393(12) Uani 1 1 d . . .
O1 O 0.18113(16) 0.13457(13) 0.33132(11) 0.0317(5) Uani 1 1 d . . .
O2 O 0.27914(18) 0.31124(13) 0.30220(11) 0.0359(5) Uani 1 1 d . . .
H2 H 0.2455 0.2543 0.3035 0.054 Uiso 1 1 calc R . .
O3 O -0.06197(19) 0.15049(16) 0.20735(14) 0.0548(6) Uani 1 1 d . . .
O4 O -0.09345(19) -0.02630(15) 0.27667(13) 0.0477(6) Uani 1 1 d . . .
O5 O 0.0263(2) 0.21229(19) 0.40129(15) 0.0706(8) Uani 1 1 d . C .
O6 O 1.0510(9) 0.4889(6) 0.7255(8) 0.303(5) Uani 1 1 d . . .
O8 O 0.7385(3) 0.3643(2) 0.4218(3) 0.1168(13) Uani 1 1 d . . .
C1 C 0.2225(2) 0.06949(19) 0.30334(16) 0.0270(6) Uani 1 1 d . . .
C2 C 0.2685(2) 0.01278(19) 0.35334(16) 0.0301(7) Uani 1 1 d . . .
C3 C 0.3148(3) -0.0511(2) 0.31958(17) 0.0356(7) Uani 1 1 d . . .
H3 H 0.3431 -0.0868 0.3528 0.043 Uiso 1 1 calc R . .
C4 C 0.3212(3) -0.0643(2) 0.24070(18) 0.0360(7) Uani 1 1 d . . .
C5 C 0.2740(2) -0.00908(19) 0.19243(16) 0.0292(7) Uani 1 1 d . . .
H5 H 0.2756 -0.0154 0.1387 0.035 Uiso 1 1 calc R . .
C6 C 0.2257(2) 0.05402(18) 0.22180(16) 0.0264(6) Uani 1 1 d . . .
C7 C 0.1800(2) 0.11698(17) 0.17010(15) 0.0236(6) Uani 1 1 d . . .
H7 H 0.1342 0.1405 0.1980 0.028 Uiso 1 1 calc R . .
C8 C 0.2827(2) 0.21489(18) 0.17593(16) 0.0278(7) Uani 1 1 d . . .
C9 C 0.3386(2) 0.21297(19) 0.11917(17) 0.0291(7) Uani 1 1 d . . .
H9 H 0.3137 0.1529 0.0775 0.035 Uiso 1 1 calc R . .
C10 C 0.4336(3) 0.3008(2) 0.12266(18) 0.0372(7) Uani 1 1 d . A .
C11 C 0.4683(3) 0.3938(2) 0.18530(18) 0.0377(8) Uani 1 1 d . . .
H11 H 0.5266 0.4518 0.1862 0.045 Uiso 1 1 calc R . .
C12 C 0.4175(3) 0.39953(19) 0.24426(18) 0.0346(7) Uani 1 1 d . . .
C13 C 0.3263(2) 0.30709(19) 0.24214(17) 0.0294(7) Uani 1 1 d . . .
C14 C 0.0915(2) 0.05419(18) 0.08050(15) 0.0247(6) Uani 1 1 d . . .
C15 C 0.0279(2) -0.05319(18) 0.05457(16) 0.0286(7) Uani 1 1 d . . .
H15 H 0.0473 -0.0874 0.0925 0.034 Uiso 1 1 calc R . .
C16 C -0.0603(2) -0.10693(19) -0.02399(16) 0.0285(7) Uani 1 1 d . . .
H16 H -0.0987 -0.1765 -0.0398 0.034 Uiso 1 1 calc R . .
C17 C 0.2704(3) 0.0281(2) 0.44264(18) 0.0422(8) Uani 1 1 d . . .
C18 C 0.3566(3) 0.1415(2) 0.49604(19) 0.0563(10) Uani 1 1 d . . .
H18A H 0.4362 0.1533 0.5008 0.084 Uiso 1 1 calc R . .
H18B H 0.3547 0.1549 0.5515 0.084 Uiso 1 1 calc R . .
H18C H 0.3311 0.1850 0.4682 0.084 Uiso 1 1 calc R . .
C19 C 0.1457(3) -0.0001(3) 0.4440(2) 0.0542(9) Uani 1 1 d . . .
H19A H 0.1124 0.0432 0.4221 0.081 Uiso 1 1 calc R . .
H19B H 0.1509 0.0075 0.5011 0.081 Uiso 1 1 calc R . .
H19C H 0.0958 -0.0685 0.4098 0.081 Uiso 1 1 calc R . .
C20 C 0.3167(3) -0.0437(3) 0.48425(19) 0.0547(9) Uani 1 1 d . . .
H20A H 0.2639 -0.1122 0.4519 0.082 Uiso 1 1 calc R . .
H20B H 0.3194 -0.0315 0.5410 0.082 Uiso 1 1 calc R . .
H20C H 0.3950 -0.0312 0.4853 0.082 Uiso 1 1 calc R . .
C21 C 0.3775(3) -0.1313(2) 0.20666(18) 0.0451(9) Uani 1 1 d . . .
C22 C 0.4808(4) -0.0602(3) 0.1830(3) 0.0896(14) Uani 1 1 d . . .
H22A H 0.5168 -0.0992 0.1601 0.134 Uiso 1 1 calc R . .
H22B H 0.5400 -0.0069 0.2330 0.134 Uiso 1 1 calc R . .
H22C H 0.4469 -0.0322 0.1419 0.134 Uiso 1 1 calc R . .
C23 C 0.2908(4) -0.2148(3) 0.1260(3) 0.0831(14) Uani 1 1 d . . .
H23A H 0.2192 -0.2505 0.1333 0.125 Uiso 1 1 calc R . .
H23B H 0.3257 -0.2601 0.1126 0.125 Uiso 1 1 calc R . .
H23C H 0.2723 -0.1869 0.0807 0.125 Uiso 1 1 calc R . .
C24 C 0.4330(5) -0.1755(4) 0.2700(3) 0.0982(17) Uani 1 1 d . . .
H24A H 0.3717 -0.2247 0.2793 0.147 Uiso 1 1 calc R . .
H24B H 0.4857 -0.1233 0.3224 0.147 Uiso 1 1 calc R . .
H24C H 0.4771 -0.2068 0.2486 0.147 Uiso 1 1 calc R . .
C25 C 0.4960(3) 0.2981(2) 0.0593(2) 0.0481(8) Uani 1 1 d . . .
C26 C 0.4708(8) 0.3734(8) 0.0096(5) 0.084(2) Uani 0.570(5) 1 d P A 1
H26A H 0.5085 0.3759 -0.0303 0.126 Uiso 0.570(5) 1 calc PR A 1
H26B H 0.5021 0.4393 0.0490 0.126 Uiso 0.570(5) 1 calc PR A 1
H26C H 0.3866 0.3506 -0.0199 0.126 Uiso 0.570(5) 1 calc PR A 1
C27 C 0.6219(7) 0.3342(8) 0.1025(5) 0.083(2) Uani 0.570(5) 1 d P A 1
H27A H 0.6391 0.2893 0.1323 0.125 Uiso 0.570(5) 1 calc PR A 1
H27B H 0.6523 0.3998 0.1420 0.125 Uiso 0.570(5) 1 calc PR A 1
H27C H 0.6588 0.3377 0.0621 0.125 Uiso 0.570(5) 1 calc PR A 1
C28 C 0.4428(12) 0.1897(7) 0.0010(7) 0.110(3) Uani 0.570(5) 1 d P A 1
H28A H 0.4617 0.1476 0.0336 0.165 Uiso 0.570(5) 1 calc PR A 1
H28B H 0.4754 0.1876 -0.0418 0.165 Uiso 0.570(5) 1 calc PR A 1
H28C H 0.3580 0.1661 -0.0254 0.165 Uiso 0.570(5) 1 calc PR A 1
C26' C 0.5205(12) 0.1952(9) 0.0498(8) 0.084(2) Uani 0.430(5) 1 d P A 2
H26D H 0.4530 0.1409 0.0482 0.126 Uiso 0.430(5) 1 calc PR A 2
H26E H 0.5898 0.2066 0.0972 0.126 Uiso 0.430(5) 1 calc PR A 2
H26F H 0.5330 0.1785 -0.0015 0.126 Uiso 0.430(5) 1 calc PR A 2
C27' C 0.4154(10) 0.2828(13) -0.0235(7) 0.083(2) Uani 0.430(5) 1 d P A 2
H27D H 0.4541 0.2800 -0.0625 0.125 Uiso 0.430(5) 1 calc PR A 2
H27E H 0.3914 0.3374 -0.0226 0.125 Uiso 0.430(5) 1 calc PR A 2
H27F H 0.3467 0.2209 -0.0409 0.125 Uiso 0.430(5) 1 calc PR A 2
C28' C 0.6134(14) 0.3965(10) 0.0870(8) 0.110(3) Uani 0.430(5) 1 d P A 2
H28D H 0.6410 0.3969 0.0416 0.165 Uiso 0.430(5) 1 calc PR A 2
H28E H 0.6735 0.3978 0.1360 0.165 Uiso 0.430(5) 1 calc PR A 2
H28F H 0.5969 0.4544 0.1002 0.165 Uiso 0.430(5) 1 calc PR A 2
C29 C 0.4608(3) 0.5048(2) 0.3138(2) 0.0489(9) Uani 1 1 d . . .
C30 C 0.5608(4) 0.5953(2) 0.3033(2) 0.0736(12) Uani 1 1 d . . .
H30A H 0.5286 0.6044 0.2495 0.110 Uiso 1 1 calc R . .
H30B H 0.6279 0.5796 0.3064 0.110 Uiso 1 1 calc R . .
H30C H 0.5857 0.6559 0.3477 0.110 Uiso 1 1 calc R . .
C31 C 0.3562(4) 0.5331(2) 0.3087(3) 0.0690(12) Uani 1 1 d . . .
H31A H 0.3032 0.4882 0.3272 0.104 Uiso 1 1 calc R . .
H31B H 0.3143 0.5280 0.2513 0.104 Uiso 1 1 calc R . .
H31C H 0.3853 0.6007 0.3443 0.104 Uiso 1 1 calc R . .
C32 C 0.5146(4) 0.4950(3) 0.3998(2) 0.0694(11) Uani 1 1 d . . .
H32A H 0.5348 0.5554 0.4428 0.104 Uiso 1 1 calc R . .
H32B H 0.5850 0.4841 0.4045 0.104 Uiso 1 1 calc R . .
H32C H 0.4582 0.4392 0.4069 0.104 Uiso 1 1 calc R . .
C33 C -0.0276(4) 0.2493(3) 0.1936(3) 0.0747(12) Uani 1 1 d . . .
H33A H -0.0059 0.3018 0.2449 0.090 Uiso 1 1 calc R . .
H33B H 0.0395 0.2637 0.1764 0.090 Uiso 1 1 calc R . .
C34 C -0.1324(5) 0.2431(4) 0.1264(4) 0.130(2) Uani 1 1 d . . .
H34A H -0.1096 0.2750 0.0865 0.156 Uiso 1 1 calc R . .
H34B H -0.1750 0.2752 0.1498 0.156 Uiso 1 1 calc R . .
C35 C -0.2060(5) 0.1348(4) 0.0849(3) 0.1104(19) Uani 1 1 d . . .
H35A H -0.2011 0.1149 0.0304 0.133 Uiso 1 1 calc R . .
H35B H -0.2884 0.1211 0.0753 0.133 Uiso 1 1 calc R . .
C36 C -0.1669(3) 0.0751(3) 0.1368(2) 0.0721(12) Uani 1 1 d . . .
H36A H -0.2277 0.0402 0.1559 0.087 Uiso 1 1 calc R . .
H36B H -0.1477 0.0265 0.1056 0.087 Uiso 1 1 calc R . .
C37 C -0.1790(4) -0.0541(3) 0.3129(3) 0.0823(13) Uani 1 1 d U . .
H37A H -0.2429 -0.0346 0.2888 0.099 Uiso 1 1 calc R . .
H37B H -0.1427 -0.0211 0.3735 0.099 Uiso 1 1 calc R . .
C38 C -0.2260(7) -0.1642(4) 0.2947(6) 0.175(3) Uani 1 1 d U . .
H38A H -0.2065 -0.1794 0.3476 0.210 Uiso 1 1 calc R . .
H38B H -0.3119 -0.1926 0.2669 0.210 Uiso 1 1 calc R . .
C39 C -0.1810(5) -0.2093(3) 0.2438(3) 0.0932(15) Uani 1 1 d U . .
H39A H -0.2442 -0.2559 0.1908 0.112 Uiso 1 1 calc R . .
H39B H -0.1396 -0.2450 0.2722 0.112 Uiso 1 1 calc R . .
C40 C -0.0942(3) -0.1203(2) 0.2286(2) 0.0578(9) Uani 1 1 d U . .
H40A H -0.0150 -0.1187 0.2480 0.069 Uiso 1 1 calc R . .
H40B H -0.1201 -0.1271 0.1687 0.069 Uiso 1 1 calc R . .
C41 C -0.0607(4) 0.2469(4) 0.4067(4) 0.0996(16) Uani 1 1 d . C .
H41A H -0.1087 0.2078 0.4324 0.120 Uiso 1 1 calc R . .
H41B H -0.1126 0.2397 0.3506 0.120 Uiso 1 1 calc R . .
C42 C 0.0004(7) 0.3553(6) 0.4594(6) 0.230(5) Uani 1 1 d . . .
H42A H 0.0115 0.3991 0.4247 0.277 Uiso 1 1 calc R B 1
H42B H -0.0439 0.3721 0.4915 0.277 Uiso 1 1 calc R B 1
C43 C 0.1158(9) 0.3617(9) 0.5157(10) 0.127(8) Uani 0.572(19) 1 d P C 1
H43A H 0.1785 0.4279 0.5308 0.153 Uiso 0.572(19) 1 calc PR C 1
H43B H 0.1109 0.3475 0.5670 0.153 Uiso 0.572(19) 1 calc PR C 1
C43' C 0.1434(19) 0.3903(16) 0.4563(18) 0.186(10) Uani 0.428(19) 1 d P C 2
H43C H 0.1460 0.3985 0.4028 0.223 Uiso 0.428(19) 1 calc PR C 2
H43D H 0.2050 0.4476 0.5035 0.223 Uiso 0.428(19) 1 calc PR C 2
C44 C 0.1376(4) 0.2864(4) 0.4664(3) 0.1012(17) Uani 1 1 d . . .
H44A H 0.1747 0.2543 0.5028 0.121 Uiso 1 1 calc R C 1
H44B H 0.1913 0.3177 0.4408 0.121 Uiso 1 1 calc R C 1
C45 C 0.9275(11) 0.4575(7) 0.6976(10) 0.275(7) Uani 1 1 d . . .
H45A H 0.9095 0.4950 0.7395 0.330 Uiso 1 1 calc R . .
H45B H 0.8993 0.4728 0.6455 0.330 Uiso 1 1 calc R . .
C46 C 0.8689(9) 0.3583(8) 0.6839(7) 0.202(4) Uani 1 1 d . . .
H46A H 0.8025 0.3279 0.6296 0.242 Uiso 1 1 calc R . .
H46B H 0.8388 0.3475 0.7278 0.242 Uiso 1 1 calc R . .
C47 C 0.9536(12) 0.3162(7) 0.6855(12) 0.406(14) Uani 1 1 d . . .
H47A H 0.9427 0.2650 0.7135 0.488 Uiso 1 1 calc R . .
H47B H 0.9451 0.2863 0.6285 0.488 Uiso 1 1 calc R . .
C48 C 1.0661(11) 0.3966(13) 0.7306(8) 0.314(9) Uani 1 1 d . . .
H48A H 1.1221 0.3894 0.7060 0.377 Uiso 1 1 calc R . .
H48B H 1.0962 0.3982 0.7892 0.377 Uiso 1 1 calc R . .
C53 C 0.6988(5) 0.3381(4) 0.3373(4) 0.0988(17) Uani 1 1 d . . .
H53A H 0.7644 0.3450 0.3192 0.119 Uiso 1 1 calc R . .
H53B H 0.6626 0.3813 0.3169 0.119 Uiso 1 1 calc R . .
C54 C 0.6098(5) 0.2321(4) 0.3027(3) 0.1111(18) Uani 1 1 d . . .
H54A H 0.5489 0.2207 0.2489 0.133 Uiso 1 1 calc R . .
H54B H 0.6475 0.1867 0.2948 0.133 Uiso 1 1 calc R . .
C55 C 0.5585(6) 0.2178(4) 0.3668(4) 0.136(2) Uani 1 1 d . . .
H55A H 0.4861 0.2286 0.3528 0.164 Uiso 1 1 calc R . .
H55B H 0.5405 0.1505 0.3710 0.164 Uiso 1 1 calc R . .
C56 C 0.6504(5) 0.2929(4) 0.4462(3) 0.1126(19) Uani 1 1 d . . .
H56A H 0.6885 0.2612 0.4824 0.135 Uiso 1 1 calc R . .
H56B H 0.6159 0.3280 0.4762 0.135 Uiso 1 1 calc R . .
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'
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
C49 O7 C52 108.0 . .
O7 C49 C50 108.0 . .
O7 C49 H49A 110.1 . .
C50 C49 H49A 110.1 . .
O7 C49 H49B 110.1 . .
C50 C49 H49B 110.1 . .
H49A C49 H49B 108.4 . .
C49 C50 C51 108.0 . .
C49 C50 H50A 110.1 . .
C51 C50 H50A 110.1 . .
C49 C50 H50B 110.1 . .
C51 C50 H50B 110.1 . .
H50A C50 H50B 108.4 . .
C52 C51 C50 108.0 . .
C52 C51 H51A 110.1 . .
C50 C51 H51A 110.1 . .
C52 C51 H51B 110.1 . .
C50 C51 H51B 110.1 . .
H51A C51 H51B 108.4 . .
C51 C52 O7 108.0 . .
C51 C52 H52A 110.1 . .
O7 C52 H52A 110.1 . .
C51 C52 H52B 110.1 . .
O7 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
O1 Li1 O3 122.1(3) . .
O1 Li1 O5 104.6(3) . .
O3 Li1 O5 101.8(3) . .
O1 Li1 O4 114.9(3) . .
O3 Li1 O4 99.6(3) . .
O5 Li1 O4 113.5(3) . .
C1 O1 Li1 128.0(2) . .
C13 O2 H2 109.5 . .
C36 O3 C33 111.4(3) . .
C36 O3 Li1 121.7(3) . .
C33 O3 Li1 126.8(3) . .
C37 O4 C40 107.6(3) . .
C37 O4 Li1 123.8(3) . .
C40 O4 Li1 127.9(3) . .
C41 O5 C44 106.1(4) . .
C41 O5 Li1 129.1(3) . .
C44 O5 Li1 121.1(3) . .
C45 O6 C48 103.0(8) . .
C53 O8 C56 108.7(4) . .
O1 C1 C6 120.4(2) . .
O1 C1 C2 123.7(3) . .
C6 C1 C2 115.9(3) . .
C3 C2 C1 119.5(3) . .
C3 C2 C17 122.0(2) . .
C1 C2 C17 118.5(3) . .
C4 C3 C2 124.8(2) . .
C4 C3 H3 117.6 . .
C2 C3 H3 117.6 . .
C3 C4 C5 114.7(3) . .
C3 C4 C21 123.8(2) . .
C5 C4 C21 121.5(3) . .
C6 C5 C4 123.2(3) . .
C6 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C6 C1 121.9(2) . .
C5 C6 C7 122.4(3) . .
C1 C6 C7 115.6(3) . .
C14 C7 C6 112.8(3) . .
C14 C7 C8 114.4(3) . .
C6 C7 C8 113.0(3) . .
C14 C7 H7 105.2 . .
C6 C7 H7 105.2 . .
C8 C7 H7 105.2 . .
C9 C8 C13 117.9(3) . .
C9 C8 C7 120.5(3) . .
C13 C8 C7 121.5(3) . .
C8 C9 C10 122.3(3) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C11 C10 C9 118.3(3) . .
C11 C10 C25 119.6(3) . .
C9 C10 C25 122.0(3) . .
C12 C11 C10 121.7(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 118.3(3) . .
C11 C12 C29 119.8(3) . .
C13 C12 C29 121.9(3) . .
O2 C13 C8 120.1(3) . .
O2 C13 C12 118.7(3) . .
C8 C13 C12 121.1(3) . .
C16 C14 C15 119.1(3) 2 .
C16 C14 C7 116.9(3) 2 .
C15 C14 C7 123.5(2) . .
C16 C15 C14 122.4(2) . .
C16 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
C15 C16 C14 118.5(3) . 2
C15 C16 H16 120.8 . .
C14 C16 H16 120.8 2 .
C2 C17 C19 112.5(2) . .
C2 C17 C20 110.8(3) . .
C19 C17 C20 104.2(3) . .
C2 C17 C18 107.5(3) . .
C19 C17 C18 112.0(3) . .
C20 C17 C18 109.8(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C23 108.9(4) . .
C24 C21 C4 113.7(3) . .
C23 C21 C4 112.8(3) . .
C24 C21 C22 108.2(4) . .
C23 C21 C22 106.3(4) . .
C4 C21 C22 106.6(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27' C25 C27 136.7(6) . .
C27' C25 C28 66.8(7) . .
C27 C25 C28 110.9(7) . .
C27' C25 C10 110.0(5) . .
C27 C25 C10 111.3(4) . .
C28 C25 C10 108.3(4) . .
C27' C25 C28' 110.3(8) . .
C27 C25 C28' 40.0(6) . .
C28 C25 C28' 136.8(6) . .
C10 C25 C28' 112.4(5) . .
C27' C25 C26 47.3(6) . .
C27 C25 C26 108.1(5) . .
C28 C25 C26 112.6(6) . .
C10 C25 C26 105.5(4) . .
C28' C25 C26 69.4(7) . .
C27' C25 C26' 104.0(7) . .
C27 C25 C26' 75.8(7) . .
C28 C25 C26' 39.1(5) . .
C10 C25 C26' 107.2(4) . .
C28' C25 C26' 112.7(8) . .
C26 C25 C26' 142.8(5) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C26' H26D 109.5 . .
C25 C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
C25 C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
C25 C27' H27D 109.5 . .
C25 C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C25 C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C25 C28' H28D 109.5 . .
C25 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C25 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C32 C29 C31 110.1(3) . .
C32 C29 C12 108.1(3) . .
C31 C29 C12 110.6(3) . .
C32 C29 C30 107.5(3) . .
C31 C29 C30 107.6(3) . .
C12 C29 C30 112.9(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 O3 105.8(4) . .
C34 C33 H33A 110.6 . .
O3 C33 H33A 110.6 . .
C34 C33 H33B 110.6 . .
O3 C33 H33B 110.6 . .
H33A C33 H33B 108.7 . .
C33 C34 C35 104.8(4) . .
C33 C34 H34A 110.8 . .
C35 C34 H34A 110.8 . .
C33 C34 H34B 110.8 . .
C35 C34 H34B 110.8 . .
H34A C34 H34B 108.9 . .
C34 C35 C36 111.5(4) . .
C34 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C34 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
O3 C36 C35 103.0(4) . .
O3 C36 H36A 111.2 . .
C35 C36 H36A 111.2 . .
O3 C36 H36B 111.2 . .
C35 C36 H36B 111.2 . .
H36A C36 H36B 109.1 . .
O4 C37 C38 107.5(4) . .
O4 C37 H37A 110.2 . .
C38 C37 H37A 110.2 . .
O4 C37 H37B 110.2 . .
C38 C37 H37B 110.2 . .
H37A C37 H37B 108.5 . .
C39 C38 C37 113.1(5) . .
C39 C38 H38A 109.0 . .
C37 C38 H38A 109.0 . .
C39 C38 H38B 109.0 . .
C37 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C38 C39 C40 103.8(4) . .
C38 C39 H39A 111.0 . .
C40 C39 H39A 111.0 . .
C38 C39 H39B 111.0 . .
C40 C39 H39B 111.0 . .
H39A C39 H39B 109.0 . .
O4 C40 C39 107.7(4) . .
O4 C40 H40A 110.2 . .
C39 C40 H40A 110.2 . .
O4 C40 H40B 110.2 . .
C39 C40 H40B 110.2 . .
H40A C40 H40B 108.5 . .
O5 C41 C42 108.6(4) . .
O5 C41 H41A 110.0 . .
C42 C41 H41A 110.0 . .
O5 C41 H41B 110.0 . .
C42 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
C43 C42 C41 102.1(6) . .
C43 C42 C43' 45.7(7) . .
C41 C42 C43' 102.0(9) . .
C43 C42 H42A 111.4 . .
C41 C42 H42A 111.4 . .
C43' C42 H42A 69.2 . .
C43 C42 H42B 111.4 . .
C41 C42 H42B 111.4 . .
C43' C42 H42B 143.8 . .
H42A C42 H42B 109.2 . .
C44 C43 C42 104.4(7) . .
C44 C43 H43A 110.9 . .
C42 C43 H43A 110.9 . .
C44 C43 H43B 110.9 . .
C42 C43 H43B 110.9 . .
H43A C43 H43B 108.9 . .
C44 C43' C42 87.7(12) . .
C44 C43' H43C 114.0 . .
C42 C43' H43C 114.0 . .
C44 C43' H43D 114.0 . .
C42 C43' H43D 114.0 . .
H43C C43' H43D 111.2 . .
C43 C44 O5 109.5(5) . .
C43 C44 C43' 50.5(8) . .
O5 C44 C43' 105.6(9) . .
C43 C44 H44A 109.8 . .
O5 C44 H44A 109.8 . .
C43' C44 H44A 144.1 . .
C43 C44 H44B 109.8 . .
O5 C44 H44B 109.8 . .
C43' C44 H44B 64.1 . .
H44A C44 H44B 108.2 . .
C46 C45 O6 112.9(9) . .
C46 C45 H45A 109.0 . .
O6 C45 H45A 109.0 . .
C46 C45 H45B 109.0 . .
O6 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C45 C46 C47 106.0(10) . .
C45 C46 H46A 110.5 . .
C47 C46 H46A 110.5 . .
C45 C46 H46B 110.5 . .
C47 C46 H46B 110.5 . .
H46A C46 H46B 108.7 . .
C48 C47 C46 105.8(9) . .
C48 C47 H47A 110.6 . .
C46 C47 H47A 110.6 . .
C48 C47 H47B 110.6 . .
C46 C47 H47B 110.6 . .
H47A C47 H47B 108.7 . .
C47 C48 O6 107.1(9) . .
C47 C48 H48A 110.3 . .
O6 C48 H48A 110.3 . .
C47 C48 H48B 110.3 . .
O6 C48 H48B 110.3 . .
H48A C48 H48B 108.6 . .
O8 C53 C54 108.0(4) . .
O8 C53 H53A 110.1 . .
C54 C53 H53A 110.1 . .
O8 C53 H53B 110.1 . .
C54 C53 H53B 110.1 . .
H53A C53 H53B 108.4 . .
C55 C54 C53 104.6(5) . .
C55 C54 H54A 110.8 . .
C53 C54 H54A 110.8 . .
C55 C54 H54B 110.8 . .
C53 C54 H54B 110.8 . .
H54A C54 H54B 108.9 . .
C56 C55 C54 105.0(5) . .
C56 C55 H55A 110.7 . .
C54 C55 H55A 110.7 . .
C56 C55 H55B 110.7 . .
C54 C55 H55B 110.7 . .
H55A C55 H55B 108.8 . .
C55 C56 O8 106.0(5) . .
C55 C56 H56A 110.5 . .
O8 C56 H56A 110.5 . .
C55 C56 H56B 110.5 . .
O8 C56 H56B 110.5 . .
H56A C56 H56B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C49 1.4200 .
O7 C52 1.4200 .
C49 C50 1.4200 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.4200 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.4200 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
Li1 O1 1.866(8) .
Li1 O3 1.967(6) .
Li1 O5 1.995(7) .
Li1 O4 2.017(7) .
O1 C1 1.339(4) .
O2 C13 1.361(4) .
O2 H2 0.8200 .
O3 C36 1.450(5) .
O3 C33 1.473(6) .
O4 C37 1.414(5) .
O4 C40 1.490(5) .
O5 C41 1.406(6) .
O5 C44 1.446(6) .
O6 C45 1.400(13) .
O6 C48 1.464(14) .
O8 C53 1.340(7) .
O8 C56 1.499(7) .
C1 C6 1.413(5) .
C1 C2 1.455(4) .
C2 C3 1.413(5) .
C2 C17 1.523(6) .
C3 C4 1.384(6) .
C3 H3 0.9300 .
C4 C5 1.425(4) .
C4 C21 1.551(5) .
C5 C6 1.395(4) .
C5 H5 0.9300 .
C6 C7 1.547(4) .
C7 C14 1.522(5) .
C7 C8 1.571(5) .
C7 H7 0.9800 .
C8 C9 1.389(5) .
C8 C13 1.434(5) .
C9 C10 1.440(5) .
C9 H9 0.9300 .
C10 C11 1.434(5) .
C10 C25 1.551(6) .
C11 C12 1.380(5) .
C11 H11 0.9300 .
C12 C13 1.467(5) .
C12 C29 1.600(6) .
C14 C16 1.414(4) 2
C14 C15 1.439(5) .
C15 C16 1.371(5) .
C15 H15 0.9300 .
C16 C14 1.414(4) 2
C16 H16 0.9300 .
C17 C19 1.534(6) .
C17 C20 1.571(5) .
C17 C18 1.585(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C24 1.507(5) .
C21 C23 1.509(6) .
C21 C22 1.616(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27' 1.430(10) .
C25 C27 1.431(9) .
C25 C28 1.536(9) .
C25 C28' 1.582(13) .
C25 C26 1.592(9) .
C25 C26' 1.654(12) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C26' H26D 0.9600 .
C26' H26E 0.9600 .
C26' H26F 0.9600 .
C27' H27D 0.9600 .
C27' H27E 0.9600 .
C27' H27F 0.9600 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C29 C32 1.508(6) .
C29 C31 1.530(6) .
C29 C30 1.607(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.466(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.473(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.475(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.477(7) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.390(8) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.546(6) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.499(8) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.483(13) .
C42 C43' 1.77(2) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.443(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43' C44 1.566(19) .
C43' H43C 0.9700 .
C43' H43D 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.351(11) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.429(14) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.407(15) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C53 C54 1.485(8) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.472(8) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.467(7) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9700 .
C56 H56B 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_1
_geom_torsion_site_symmetry_4
C52 O7 C49 C50 0.0 . .
O7 C49 C50 C51 0.0 . .
C49 C50 C51 C52 0.0 . .
C50 C51 C52 O7 0.0 . .
C49 O7 C52 C51 0.0 . .
O3 Li1 O1 C1 -89.6(4) . .
O5 Li1 O1 C1 156.0(2) . .
O4 Li1 O1 C1 30.9(4) . .
O1 Li1 O3 C36 118.4(4) . .
O5 Li1 O3 C36 -125.9(4) . .
O4 Li1 O3 C36 -9.2(4) . .
O1 Li1 O3 C33 -58.0(5) . .
O5 Li1 O3 C33 57.8(4) . .
O4 Li1 O3 C33 174.4(3) . .
O1 Li1 O4 C37 130.5(4) . .
O3 Li1 O4 C37 -97.3(4) . .
O5 Li1 O4 C37 10.1(4) . .
O1 Li1 O4 C40 -38.9(4) . .
O3 Li1 O4 C40 93.3(4) . .
O5 Li1 O4 C40 -159.3(2) . .
O1 Li1 O5 C41 164.2(4) . .
O3 Li1 O5 C41 36.2(5) . .
O4 Li1 O5 C41 -69.8(5) . .
O1 Li1 O5 C44 9.2(4) . .
O3 Li1 O5 C44 -118.7(4) . .
O4 Li1 O5 C44 135.2(4) . .
Li1 O1 C1 C6 77.8(4) . .
Li1 O1 C1 C2 -103.6(3) . .
O1 C1 C2 C3 -177.4(2) . .
C6 C1 C2 C3 1.3(4) . .
O1 C1 C2 C17 -0.2(4) . .
C6 C1 C2 C17 178.5(2) . .
C1 C2 C3 C4 0.5(4) . .
C17 C2 C3 C4 -176.6(3) . .
C2 C3 C4 C5 -1.3(4) . .
C2 C3 C4 C21 177.2(3) . .
C3 C4 C5 C6 0.4(4) . .
C21 C4 C5 C6 -178.2(3) . .
C4 C5 C6 C1 1.4(4) . .
C4 C5 C6 C7 177.2(2) . .
O1 C1 C6 C5 176.5(2) . .
C2 C1 C6 C5 -2.2(4) . .
O1 C1 C6 C7 0.4(3) . .
C2 C1 C6 C7 -178.3(2) . .
C5 C6 C7 C14 52.6(4) . .
C1 C6 C7 C14 -131.4(3) . .
C5 C6 C7 C8 -79.2(3) . .
C1 C6 C7 C8 96.8(3) . .
C14 C7 C8 C9 -42.3(3) . .
C6 C7 C8 C9 88.6(3) . .
C14 C7 C8 C13 141.2(3) . .
C6 C7 C8 C13 -87.8(3) . .
C13 C8 C9 C10 -2.9(3) . .
C7 C8 C9 C10 -179.5(2) . .
C8 C9 C10 C11 -2.2(4) . .
C8 C9 C10 C25 179.8(2) . .
C9 C10 C11 C12 3.5(4) . .
C25 C10 C11 C12 -178.4(3) . .
C10 C11 C12 C13 0.4(4) . .
C10 C11 C12 C29 179.0(2) . .
C9 C8 C13 O2 -176.2(2) . .
C7 C8 C13 O2 0.4(3) . .
C9 C8 C13 C12 7.0(3) . .
C7 C8 C13 C12 -176.5(2) . .
C11 C12 C13 O2 177.3(2) . .
C29 C12 C13 O2 -1.2(3) . .
C11 C12 C13 C8 -5.8(4) . .
C29 C12 C13 C8 175.7(2) . .
C6 C7 C14 C16 -169.5(2) . 2
C8 C7 C14 C16 -38.4(3) . 2
C6 C7 C14 C15 18.9(4) . .
C8 C7 C14 C15 150.0(3) . .
C16 C14 C15 C16 1.7(4) 2 .
C7 C14 C15 C16 173.0(3) . .
C14 C15 C16 C14 -1.7(4) . 2
C3 C2 C17 C19 -122.0(3) . .
C1 C2 C17 C19 60.9(4) . .
C3 C2 C17 C20 -5.9(4) . .
C1 C2 C17 C20 177.0(2) . .
C3 C2 C17 C18 114.2(4) . .
C1 C2 C17 C18 -63.0(4) . .
C3 C4 C21 C24 -4.1(5) . .
C5 C4 C21 C24 174.4(3) . .
C3 C4 C21 C23 120.6(4) . .
C5 C4 C21 C23 -61.0(4) . .
C3 C4 C21 C22 -123.2(3) . .
C5 C4 C21 C22 55.2(4) . .
C11 C10 C25 C27' -109.5(8) . .
C9 C10 C25 C27' 68.5(8) . .
C11 C10 C25 C27 57.1(6) . .
C9 C10 C25 C27 -125.0(5) . .
C11 C10 C25 C28 179.2(6) . .
C9 C10 C25 C28 -2.8(7) . .
C11 C10 C25 C28' 13.8(8) . .
C9 C10 C25 C28' -168.2(8) . .
C11 C10 C25 C26 -59.9(5) . .
C9 C10 C25 C26 118.0(5) . .
C11 C10 C25 C26' 138.1(6) . .
C9 C10 C25 C26' -43.9(6) . .
C11 C12 C29 C32 -117.1(4) . .
C13 C12 C29 C32 61.5(4) . .
C11 C12 C29 C31 122.3(3) . .
C13 C12 C29 C31 -59.1(4) . .
C11 C12 C29 C30 1.7(4) . .
C13 C12 C29 C30 -179.8(3) . .
C36 O3 C33 C34 17.4(5) . .
Li1 O3 C33 C34 -166.0(4) . .
O3 C33 C34 C35 -18.7(6) . .
C33 C34 C35 C36 14.7(7) . .
C33 O3 C36 C35 -8.1(5) . .
Li1 O3 C36 C35 175.1(4) . .
C34 C35 C36 O3 -4.3(6) . .
C40 O4 C37 C38 5.1(5) . .
Li1 O4 C37 C38 -166.2(5) . .
O4 C37 C38 C39 -4.1(8) . .
C37 C38 C39 C40 1.3(8) . .
C37 O4 C40 C39 -4.4(4) . .
Li1 O4 C40 C39 166.4(3) . .
C38 C39 C40 O4 1.9(6) . .
C44 O5 C41 C42 15.0(7) . .
Li1 O5 C41 C42 -142.9(6) . .
O5 C41 C42 C43 -28.1(12) . .
O5 C41 C42 C43' 18.7(10) . .
C41 C42 C43 C44 29.7(15) . .
C43' C42 C43 C44 -65.5(12) . .
C43 C42 C43' C44 54.3(7) . .
C41 C42 C43' C44 -40.9(13) . .
C42 C43 C44 O5 -22.3(15) . .
C42 C43 C44 C43' 72.1(15) . .
C41 O5 C44 C43 4.7(10) . .
Li1 O5 C44 C43 164.8(10) . .
C41 O5 C44 C43' -48.3(11) . .
Li1 O5 C44 C43' 111.8(11) . .
C42 C43' C44 C43 -50.7(9) . .
C42 C43' C44 O5 51.9(12) . .
C48 O6 C45 C46 -1.4(17) . .
O6 C45 C46 C47 -12.5(18) . .
C45 C46 C47 C48 22(2) . .
C46 C47 C48 O6 -23(2) . .
C45 O6 C48 C47 15.1(18) . .
C56 O8 C53 C54 -19.7(5) . .
O8 C53 C54 C55 28.3(6) . .
C53 C54 C55 C56 -24.8(6) . .
C54 C55 C56 O8 13.7(7) . .
C53 O8 C56 C55 3.7(6) . .
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1 PubChem 139138151
