#------------------------------------------------------------------------------
#$Date: 2021-03-18 07:32:14 +0200 (Thu, 18 Mar 2021) $
#$Revision: 263110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242423.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_7242423
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Teat, Simon J.'
'Yamato, Takehiko'
'Redshaw, Carl'
_publ_section_title
;
 Lithium calix[4]arenes: structural studies and use in the ring opening
 polymerization of cyclic esters
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11304
_journal_page_last               11317
_journal_paper_doi               10.1039/D1RA00175B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C104 H136 Li8 O26.72 S8, 8(C4 H8 O)'
_chemical_formula_sum            'C136 H200 Li8 O34.72 S8'
_chemical_formula_weight         2702.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.9050(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8795(13)
_cell_length_b                   23.8479(17)
_cell_length_c                   17.9950(13)
_cell_measurement_reflns_used    80506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     7118.9(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66538
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2892
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         16117
_refine_ls_number_restraints     824
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1817P)²+5.7850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13043
_reflns_number_total             16117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00175b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242423
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0151(3) 0.4925(2) 0.0842(3) 0.0315(10) Uani 1 1 d . . . . .
Li2 Li 0.0552(3) 0.3991(2) 0.0236(3) 0.0345(11) Uani 1 1 d . . . . .
Li3 Li 0.0231(3) 0.4111(2) -0.1442(3) 0.0323(10) Uani 1 1 d . . . . .
Li4 Li 0.0362(3) 0.2931(2) 0.1539(3) 0.0390(12) Uani 1 1 d . . . . .
O1 O 0.11368(12) 0.44921(8) 0.10435(12) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.17765(16) 0.44126(11) 0.16685(16) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.22194(17) 0.39002(11) 0.18544(17) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.29463(18) 0.38427(12) 0.25057(18) 0.0306(6) Uani 1 1 d . . . . .
H3 H 0.321755 0.349206 0.259151 0.037 Uiso 1 1 calc R U . . .
C4 C 0.32887(18) 0.42811(13) 0.30349(18) 0.0318(6) Uani 1 1 d . . . . .
C5 C 0.28397(17) 0.47822(12) 0.28981(17) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.303600 0.508643 0.325963 0.036 Uiso 1 1 calc R U . . .
C6 C 0.21170(17) 0.48426(11) 0.22481(17) 0.0274(5) Uani 1 1 d . . . . .
C7 C 0.4106(2) 0.42395(14) 0.3726(2) 0.0386(7) Uani 1 1 d . . . . .
C8 C 0.4524(2) 0.36810(16) 0.3712(2) 0.0516(9) Uani 1 1 d . . . . .
H8A H 0.416536 0.337053 0.371401 0.077 Uiso 1 1 calc R U . . .
H8B H 0.502312 0.365477 0.418604 0.077 Uiso 1 1 calc R U . . .
H8C H 0.465004 0.366052 0.322766 0.077 Uiso 1 1 calc R U . . .
C9 C 0.4657(2) 0.47160(16) 0.3664(2) 0.0466(8) Uani 1 1 d . . . . .
H9A H 0.474342 0.468201 0.315923 0.070 Uiso 1 1 calc R U . . .
H9B H 0.517614 0.469236 0.411435 0.070 Uiso 1 1 calc R U . . .
H9C H 0.440312 0.507782 0.367909 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3991(2) 0.42873(19) 0.4523(2) 0.0500(9) Uani 1 1 d . . . . .
H10A H 0.370482 0.463629 0.453199 0.075 Uiso 1 1 calc R U . . .
H10B H 0.451831 0.428905 0.496299 0.075 Uiso 1 1 calc R U . . .
H10C H 0.367478 0.396726 0.458429 0.075 Uiso 1 1 calc R U . . .
S1 S 0.15964(4) 0.54838(3) 0.21440(4) 0.02639(18) Uani 1 1 d . . . . .
O5 O 0.07404(12) 0.53542(9) 0.19559(12) 0.0299(4) Uani 1 1 d . . . . .
O6 O 0.20224(19) 0.58017(13) 0.28511(19) 0.0329(11) Uani 0.681(10) 1 d . . . .
.
O2 O 0.04017(11) 0.55659(8) 0.02992(12) 0.0272(4) Uani 1 1 d . . . . .
C11 C 0.11057(16) 0.58042(11) 0.05194(16) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.16982(16) 0.58265(11) 0.13104(17) 0.0260(5) Uani 1 1 d . . . . .
C13 C 0.23878(17) 0.61602(11) 0.15167(18) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.275344 0.616424 0.205849 0.034 Uiso 1 1 calc R U . . .
C14 C 0.25609(18) 0.64868(12) 0.09606(19) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.20279(17) 0.64402(12) 0.01721(18) 0.0304(6) Uani 1 1 d . . . . .
H15 H 0.213407 0.664120 -0.023370 0.036 Uiso 1 1 calc R U . . .
C16 C 0.13437(17) 0.61072(11) -0.00383(17) 0.0271(5) Uani 1 1 d . . . . .
C17 C 0.32705(19) 0.68985(13) 0.1197(2) 0.0355(6) Uani 1 1 d . . . . .
C18 C 0.2925(3) 0.74979(16) 0.1031(3) 0.0539(10) Uani 1 1 d . . . . .
H18A H 0.336876 0.776751 0.115250 0.081 Uiso 1 1 calc R U . . .
H18B H 0.261685 0.757591 0.136973 0.081 Uiso 1 1 calc R U . . .
H18C H 0.257127 0.753127 0.046648 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3809(3) 0.6866(2) 0.2088(2) 0.0555(10) Uani 1 1 d . . . . .
H19A H 0.402815 0.648595 0.221699 0.083 Uiso 1 1 calc R U . . .
H19B H 0.348974 0.695625 0.241250 0.083 Uiso 1 1 calc R U . . .
H19C H 0.425286 0.713461 0.220534 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3785(2) 0.67919(17) 0.0705(3) 0.0495(9) Uani 1 1 d . . . . .
H20A H 0.400396 0.641059 0.080663 0.074 Uiso 1 1 calc R U . . .
H20B H 0.422906 0.706260 0.085542 0.074 Uiso 1 1 calc R U . . .
H20C H 0.345363 0.683369 0.013453 0.074 Uiso 1 1 calc R U . . .
S2 S 0.06805(4) 0.60800(3) -0.10695(4) 0.02756(18) Uani 1 1 d . . . . .
O7 O 0.06371(13) 0.66741(8) -0.13828(13) 0.0328(5) Uani 1 1 d . . . . .
O3 O 0.08159(12) 0.48795(8) -0.10528(12) 0.0279(4) Uani 1 1 d . . . . .
C21 C 0.12661(16) 0.51064(12) -0.13800(16) 0.0267(5) Uani 1 1 d . . . . .
C22 C 0.13137(16) 0.56981(12) -0.14522(16) 0.0264(5) Uani 1 1 d . . . . .
C23 C 0.17911(17) 0.59705(12) -0.17917(17) 0.0296(6) Uani 1 1 d . . . . .
H23 H 0.178078 0.636812 -0.182636 0.036 Uiso 1 1 calc R U . . .
C24 C 0.22908(18) 0.56622(13) -0.20852(18) 0.0307(6) Uani 1 1 d . . . . .
C25 C 0.22576(17) 0.50800(13) -0.20374(17) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.258415 0.486031 -0.223777 0.036 Uiso 1 1 calc R U . . .
C26 C 0.17640(17) 0.48066(12) -0.17073(17) 0.0276(5) Uani 1 1 d . . . . .
C27 C 0.28100(19) 0.59539(14) -0.2484(2) 0.0366(7) Uani 1 1 d . . . . .
C28 C 0.3046(2) 0.65491(16) -0.2148(2) 0.0460(8) Uani 1 1 d . . . . .
H28A H 0.340043 0.671824 -0.239027 0.069 Uiso 1 1 calc R U . . .
H28B H 0.332840 0.652995 -0.156597 0.069 Uiso 1 1 calc R U . . .
H28C H 0.255881 0.677809 -0.227484 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3589(3) 0.56324(19) -0.2322(4) 0.0742(16) Uani 1 1 d . . . . .
H29A H 0.347768 0.529606 -0.265872 0.111 Uiso 1 1 calc R U . . .
H29B H 0.381947 0.552277 -0.175656 0.111 Uiso 1 1 calc R U . . .
H29C H 0.397352 0.587128 -0.244606 0.111 Uiso 1 1 calc R U . . .
C30 C 0.2316(3) 0.6009(2) -0.3378(2) 0.0610(12) Uani 1 1 d . . . . .
H30A H 0.262857 0.621416 -0.363530 0.091 Uiso 1 1 calc R U . . .
H30B H 0.181640 0.621336 -0.345641 0.091 Uiso 1 1 calc R U . . .
H30C H 0.218449 0.563477 -0.361628 0.091 Uiso 1 1 calc R U . . .
S3 S 0.17055(4) 0.40680(3) -0.17842(4) 0.02831(18) Uani 1 1 d . . . . .
O8 O 0.08574(13) 0.39184(8) -0.21056(12) 0.0309(4) Uani 1 1 d . . . . .
O9 O 0.21715(15) 0.38996(10) -0.22488(14) 0.0382(5) Uani 1 1 d . . . . .
O4 O 0.09808(12) 0.37639(8) -0.05063(12) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.17297(16) 0.36619(11) -0.03100(16) 0.0255(5) Uani 1 1 d . . . . .
C32 C 0.21719(17) 0.37596(11) -0.08240(17) 0.0269(5) Uani 1 1 d . . . . .
C33 C 0.29757(18) 0.36073(12) -0.06115(18) 0.0308(6) Uani 1 1 d . . . . .
H33 H 0.323215 0.367949 -0.097874 0.037 Uiso 1 1 calc R U . . .
C34 C 0.34202(17) 0.33536(12) 0.01159(19) 0.0312(6) Uani 1 1 d . . . . .
C35 C 0.30210(18) 0.32681(12) 0.06341(18) 0.0304(6) Uani 1 1 d . . . . .
H35 H 0.330602 0.309980 0.113965 0.036 Uiso 1 1 calc R U . . .
C36 C 0.22196(17) 0.34186(11) 0.04439(17) 0.0273(5) Uani 1 1 d . . . . .
C37 C 0.42913(19) 0.31672(14) 0.0310(2) 0.0372(7) Uani 1 1 d . . . . .
C38 C 0.4778(2) 0.36491(15) 0.0155(2) 0.0441(8) Uani 1 1 d . . . . .
H38A H 0.456664 0.373781 -0.041860 0.066 Uiso 1 1 calc R U . . .
H38B H 0.534475 0.353828 0.032419 0.066 Uiso 1 1 calc R U . . .
H38C H 0.473304 0.398011 0.045810 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4705(2) 0.2985(2) 0.1189(3) 0.0546(10) Uani 1 1 d . . . . .
H39A H 0.472816 0.330426 0.154040 0.082 Uiso 1 1 calc R U . . .
H39B H 0.525299 0.285600 0.128338 0.082 Uiso 1 1 calc R U . . .
H39C H 0.439693 0.267994 0.130323 0.082 Uiso 1 1 calc R U . . .
C40 C 0.4294(2) 0.26703(16) -0.0230(3) 0.0502(9) Uani 1 1 d . . . . .
H40A H 0.397348 0.236303 -0.014064 0.075 Uiso 1 1 calc R U . . .
H40B H 0.484941 0.254302 -0.010225 0.075 Uiso 1 1 calc R U . . .
H40C H 0.406137 0.278752 -0.079206 0.075 Uiso 1 1 calc R U . . .
S4 S 0.18748(4) 0.33062(3) 0.12351(4) 0.02764(18) Uani 1 1 d . . . . .
O10 O 0.09793(13) 0.32974(9) 0.09294(13) 0.0319(4) Uani 1 1 d . . . . .
O11 O 0.2286(2) 0.28265(13) 0.1679(2) 0.0369(11) Uani 0.680(10) 1 d . . . . .
O12 O -0.05212(13) 0.34209(9) -0.18033(13) 0.0345(5) Uani 1 1 d . . . . .
C41 C -0.0746(2) 0.32262(15) -0.2611(2) 0.0410(7) Uani 1 1 d . . . . .
H41A H -0.026614 0.310097 -0.271538 0.049 Uiso 1 1 calc R U . . .
H41B H -0.102096 0.352581 -0.299690 0.049 Uiso 1 1 calc R U . . .
C42 C -0.1312(2) 0.27397(17) -0.2676(3) 0.0538(10) Uani 1 1 d . . . . .
H42A H -0.186183 0.287147 -0.275623 0.065 Uiso 1 1 calc R U . . .
H42B H -0.133918 0.248307 -0.311806 0.065 Uiso 1 1 calc R U . . .
C43 C -0.0911(3) 0.24628(16) -0.1867(3) 0.0546(10) Uani 1 1 d . . . . .
H43A H -0.048481 0.219925 -0.187112 0.066 Uiso 1 1 calc R U . . .
H43B H -0.130934 0.225733 -0.170860 0.066 Uiso 1 1 calc R U . . .
C44 C -0.0555(2) 0.29528(13) -0.1308(2) 0.0396(7) Uani 1 1 d . . . . .
H44A H -0.089681 0.304575 -0.100154 0.047 Uiso 1 1 calc R U . . .
H44B H -0.000736 0.285845 -0.092539 0.047 Uiso 1 1 calc R U . . .
O13 O 0.01596(16) 0.21971(10) 0.11043(18) 0.0490(6) Uani 1 1 d D U . . .
C45 C 0.0805(3) 0.18278(17) 0.1156(3) 0.0573(9) Uani 1 1 d D U . . .
H45A H 0.133254 0.200110 0.146745 0.069 Uiso 0.519(11) 1 calc R U P A 1
H45B H 0.075841 0.146968 0.141346 0.069 Uiso 0.519(11) 1 calc R U P A 1
H45C H 0.117260 0.177298 0.171943 0.069 Uiso 0.481(11) 1 calc R U P A 2
H45D H 0.111760 0.197356 0.084477 0.069 Uiso 0.481(11) 1 calc R U P A 2
C46 C 0.0722(7) 0.1740(5) 0.0354(6) 0.088(3) Uani 0.519(11) 1 d D U P A 1
H46A H 0.105031 0.142133 0.029527 0.105 Uiso 0.519(11) 1 calc R U P A 1
H46B H 0.084271 0.208081 0.010535 0.105 Uiso 0.519(11) 1 calc R U P A 1
C47 C -0.0255(5) 0.1594(4) 0.0016(4) 0.137(3) Uani 1 1 d D U . . .
H47A H -0.050750 0.163813 -0.057285 0.164 Uiso 0.519(11) 1 calc R U P A 1
H47B H -0.035551 0.120935 0.016476 0.164 Uiso 0.519(11) 1 calc R U P A 1
H47C H 0.001637 0.176129 -0.032075 0.164 Uiso 0.481(11) 1 calc R U P A 2
H47D H -0.069395 0.134219 -0.031346 0.164 Uiso 0.481(11) 1 calc R U P A 2
C48 C -0.0545(3) 0.2029(2) 0.0445(3) 0.0703(12) Uani 1 1 d D U . . .
H48A H -0.078545 0.235165 0.008889 0.084 Uiso 1 1 calc R U . . .
H48B H -0.095337 0.187049 0.063536 0.084 Uiso 1 1 calc R U . . .
C46X C 0.0372(9) 0.1280(4) 0.0793(8) 0.103(4) Uani 0.481(11) 1 d D U P A 2
H46C H 0.010732 0.109941 0.112613 0.124 Uiso 0.481(11) 1 calc R U P A 2
H46D H 0.072370 0.100921 0.066173 0.124 Uiso 0.481(11) 1 calc R U P A 2
O14 O 0.10352(17) 0.29659(10) 0.26594(15) 0.0455(6) Uani 1 1 d D U . . .
C49 C 0.1553(2) 0.25349(15) 0.3165(2) 0.0477(8) Uani 1 1 d D U . . .
H49A H 0.203170 0.247386 0.302365 0.057 Uiso 0.754(14) 1 calc R U P B 1
H49B H 0.125762 0.217622 0.310493 0.057 Uiso 0.754(14) 1 calc R U P B 1
H49C H 0.185877 0.234006 0.288240 0.057 Uiso 0.246(14) 1 calc R U P B 2
H49D H 0.123239 0.225520 0.332489 0.057 Uiso 0.246(14) 1 calc R U P B 2
C50 C 0.1801(5) 0.2755(2) 0.4012(3) 0.0516(15) Uani 0.754(14) 1 d D U P B 1
H50A H 0.233588 0.261078 0.436139 0.062 Uiso 0.754(14) 1 calc R U P B 1
H50B H 0.139870 0.266026 0.424974 0.062 Uiso 0.754(14) 1 calc R U P B 1
C51 C 0.1825(4) 0.3390(2) 0.3870(4) 0.0496(13) Uani 0.754(14) 1 d D U P B 1
H51A H 0.178961 0.360785 0.432365 0.059 Uiso 0.754(14) 1 calc R U P B 1
H51B H 0.232096 0.349769 0.378306 0.059 Uiso 0.754(14) 1 calc R U P B 1
C52 C 0.1086(2) 0.34689(15) 0.3123(2) 0.0460(8) Uani 1 1 d D U . . .
H52A H 0.059953 0.351217 0.325583 0.055 Uiso 0.754(14) 1 calc R U P B 1
H52B H 0.114164 0.380437 0.282336 0.055 Uiso 0.754(14) 1 calc R U P B 1
H52C H 0.054085 0.360654 0.305036 0.055 Uiso 0.246(14) 1 calc R U P B 2
H52D H 0.137615 0.376792 0.295811 0.055 Uiso 0.246(14) 1 calc R U P B 2
C50X C 0.2118(10) 0.2850(7) 0.3889(10) 0.054(4) Uani 0.246(14) 1 d D U P B 2
H50C H 0.257375 0.301880 0.378301 0.065 Uiso 0.246(14) 1 calc R U P B 2
H50D H 0.232965 0.260359 0.436548 0.065 Uiso 0.246(14) 1 calc R U P B 2
C51X C 0.1548(14) 0.3300(8) 0.3990(8) 0.058(4) Uani 0.246(14) 1 d D U P B 2
H51C H 0.118396 0.314399 0.423944 0.069 Uiso 0.246(14) 1 calc R U P B 2
H51D H 0.185052 0.362036 0.431373 0.069 Uiso 0.246(14) 1 calc R U P B 2
O15 O 0.38046(17) 0.58227(12) 0.44870(17) 0.0537(7) Uani 1 1 d . . . . .
C53 C 0.3193(3) 0.5855(2) 0.4806(3) 0.0592(10) Uani 1 1 d . . . . .
H53A H 0.343361 0.583448 0.539762 0.071 Uiso 1 1 calc R U . . .
H53B H 0.281283 0.553813 0.460697 0.071 Uiso 1 1 calc R U . . .
C54 C 0.2758(3) 0.6395(2) 0.4553(3) 0.0638(11) Uani 1 1 d . . . . .
H54A H 0.260454 0.655664 0.498224 0.077 Uiso 1 1 calc R U . . .
H54B H 0.226864 0.634848 0.406240 0.077 Uiso 1 1 calc R U . . .
C55 C 0.3385(3) 0.6757(2) 0.4393(4) 0.0702(13) Uani 1 1 d . . . . .
H55A H 0.312729 0.704947 0.398777 0.084 Uiso 1 1 calc R U . . .
H55B H 0.375327 0.693797 0.489063 0.084 Uiso 1 1 calc R U . . .
C56 C 0.3821(3) 0.63342(19) 0.4086(2) 0.0548(9) Uani 1 1 d . . . . .
H56A H 0.354736 0.628815 0.349953 0.066 Uiso 1 1 calc R U . . .
H56B H 0.438327 0.645474 0.420514 0.066 Uiso 1 1 calc R U . . .
O16 O 0.3085(2) 0.49975(16) 0.0466(2) 0.0708(8) Uani 1 1 d D U . . .
C57 C 0.3649(3) 0.51594(19) 0.0037(2) 0.0566(9) Uani 1 1 d D U . . .
H57A H 0.370856 0.484553 -0.029640 0.068 Uiso 0.662(11) 1 calc R U P C 1
H57B H 0.344128 0.549145 -0.030847 0.068 Uiso 0.662(11) 1 calc R U P C 1
H57C H 0.357706 0.490087 -0.041454 0.068 Uiso 0.338(11) 1 calc R U P C 2
H57D H 0.353461 0.554624 -0.017441 0.068 Uiso 0.338(11) 1 calc R U P C 2
C58 C 0.4401(5) 0.5283(4) 0.0667(4) 0.0509(19) Uani 0.662(11) 1 d D U P C 1
H58A H 0.440090 0.566565 0.088034 0.061 Uiso 0.662(11) 1 calc R U P C 1
H58B H 0.485458 0.524852 0.048016 0.061 Uiso 0.662(11) 1 calc R U P C 1
C59 C 0.4456(3) 0.4823(3) 0.1317(3) 0.0453(15) Uani 0.662(11) 1 d D U P C 1
H59A H 0.459029 0.444876 0.116407 0.054 Uiso 0.662(11) 1 calc R U P C 1
H59B H 0.484998 0.492611 0.185321 0.054 Uiso 0.662(11) 1 calc R U P C 1
C60 C 0.3665(3) 0.4849(2) 0.1282(3) 0.0608(11) Uani 1 1 d D U . . .
H60A H 0.363009 0.513153 0.167062 0.073 Uiso 0.662(11) 1 calc R U P C 1
H60B H 0.351443 0.448046 0.143946 0.073 Uiso 0.662(11) 1 calc R U P C 1
H60C H 0.342937 0.492988 0.168870 0.073 Uiso 0.338(11) 1 calc R U P C 2
H60D H 0.380238 0.444492 0.130985 0.073 Uiso 0.338(11) 1 calc R U P C 2
C58X C 0.4464(7) 0.5121(5) 0.0627(7) 0.035(2) Uani 0.338(11) 1 d D U P C 2
H58C H 0.480626 0.542588 0.055514 0.042 Uiso 0.338(11) 1 calc R U P C 2
H58D H 0.471107 0.475524 0.058979 0.042 Uiso 0.338(11) 1 calc R U P C 2
C59X C 0.4356(6) 0.5177(5) 0.1420(5) 0.039(2) Uani 0.338(11) 1 d D U P C 2
H59C H 0.482681 0.502763 0.186855 0.046 Uiso 0.338(11) 1 calc R U P C 2
H59D H 0.426510 0.557251 0.153312 0.046 Uiso 0.338(11) 1 calc R U P C 2
O17 O 0.0548(5) 0.4389(4) 0.4480(6) 0.083(2) Uani 0.514(8) 1 d D U P D 1
C61 C -0.0116(6) 0.4604(5) 0.3808(6) 0.065(2) Uani 0.514(8) 1 d D U P D 1
H61A H -0.044802 0.486324 0.398689 0.078 Uiso 0.514(8) 1 calc R U P D 1
H61B H -0.046267 0.429477 0.349777 0.078 Uiso 0.514(8) 1 calc R U P D 1
C62 C 0.0271(6) 0.4904(4) 0.3322(6) 0.063(2) Uani 0.514(8) 1 d D U P D 1
H62A H -0.001871 0.525686 0.310055 0.076 Uiso 0.514(8) 1 calc R U P D 1
H62B H 0.028115 0.466677 0.287420 0.076 Uiso 0.514(8) 1 calc R U P D 1
C63 C 0.1115(6) 0.5023(5) 0.3906(6) 0.067(2) Uani 0.514(8) 1 d D U P D 1
H63A H 0.151486 0.482408 0.374279 0.080 Uiso 0.514(8) 1 calc R U P D 1
H63B H 0.122880 0.543038 0.392533 0.080 Uiso 0.514(8) 1 calc R U P D 1
C64 C 0.1156(7) 0.4822(5) 0.4700(6) 0.074(2) Uani 0.514(8) 1 d D U P D 1
H64A H 0.169521 0.466749 0.501756 0.089 Uiso 0.514(8) 1 calc R U P D 1
H64B H 0.102580 0.512487 0.500758 0.089 Uiso 0.514(8) 1 calc R U P D 1
O17X O 0.0689(5) 0.4412(3) 0.4146(5) 0.0646(17) Uani 0.486(8) 1 d D U P D 2
C61X C 0.0050(7) 0.4705(4) 0.3536(7) 0.063(2) Uani 0.486(8) 1 d D U P D 2
H61C H -0.048003 0.454245 0.347146 0.076 Uiso 0.486(8) 1 calc R U P D 2
H61D H 0.011971 0.468389 0.301630 0.076 Uiso 0.486(8) 1 calc R U P D 2
C62X C 0.0104(6) 0.5289(4) 0.3811(7) 0.070(2) Uani 0.486(8) 1 d D U P D 2
H62C H -0.018578 0.534275 0.417905 0.084 Uiso 0.486(8) 1 calc R U P D 2
H62D H -0.011582 0.555114 0.335422 0.084 Uiso 0.486(8) 1 calc R U P D 2
C63X C 0.1005(6) 0.5369(4) 0.4242(7) 0.067(2) Uani 0.486(8) 1 d D U P D 2
H63C H 0.122990 0.559285 0.391154 0.081 Uiso 0.486(8) 1 calc R U P D 2
H63D H 0.112271 0.556264 0.475978 0.081 Uiso 0.486(8) 1 calc R U P D 2
C64X C 0.1352(6) 0.4799(4) 0.4372(9) 0.074(3) Uani 0.486(8) 1 d D U P D 2
H64C H 0.168006 0.473872 0.404137 0.089 Uiso 0.486(8) 1 calc R U P D 2
H64D H 0.170135 0.474640 0.494229 0.089 Uiso 0.486(8) 1 calc R U P D 2
O18 O 0.3573(5) 0.1869(4) 0.2292(6) 0.184(3) Uani 1 1 d D U . . .
C65 C 0.4140(6) 0.1481(4) 0.2863(7) 0.141(3) Uani 1 1 d D U . . .
H65A H 0.470605 0.160734 0.301933 0.170 Uiso 1 1 calc R U . . .
H65B H 0.401306 0.142586 0.334790 0.170 Uiso 1 1 calc R U . . .
C66 C 0.3990(7) 0.1018(5) 0.2403(8) 0.160(3) Uani 1 1 d D U . . .
H66A H 0.387129 0.070880 0.270932 0.193 Uiso 0.62(2) 1 calc R U P E 1
H66B H 0.449103 0.091747 0.232211 0.193 Uiso 0.62(2) 1 calc R U P E 1
H66C H 0.351890 0.081625 0.243533 0.193 Uiso 0.38(2) 1 calc R U P E 2
H66D H 0.446095 0.076382 0.259111 0.193 Uiso 0.38(2) 1 calc R U P E 2
C67 C 0.3349(10) 0.1038(5) 0.1630(9) 0.138(4) Uani 0.62(2) 1 d D U P E 1
H67A H 0.350328 0.083144 0.123162 0.166 Uiso 0.62(2) 1 calc R U P E 1
H67B H 0.285442 0.086498 0.165324 0.166 Uiso 0.62(2) 1 calc R U P E 1
C68 C 0.3210(7) 0.1618(4) 0.1412(8) 0.157(3) Uani 1 1 d D U . . .
H68A H 0.263006 0.170431 0.113773 0.189 Uiso 0.62(2) 1 calc R U P E 1
H68B H 0.351094 0.174275 0.107787 0.189 Uiso 0.62(2) 1 calc R U P E 1
H68C H 0.266093 0.146239 0.127134 0.189 Uiso 0.38(2) 1 calc R U P E 2
H68D H 0.322339 0.188599 0.099704 0.189 Uiso 0.38(2) 1 calc R U P E 2
C67X C 0.3827(17) 0.1188(11) 0.1589(12) 0.155(5) Uani 0.38(2) 1 d D U P E 2
H67C H 0.363199 0.086595 0.121929 0.186 Uiso 0.38(2) 1 calc R U P E 2
H67D H 0.431993 0.133954 0.153540 0.186 Uiso 0.38(2) 1 calc R U P E 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'
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O2 Li1 O1 98.4(2) . . ?
O2 Li1 O3 107.1(2) . 3_565 ?
O1 Li1 O3 152.7(3) . 3_565 ?
O2 Li1 O5 88.2(2) . . ?
O1 Li1 O5 89.1(2) . . ?
O3 Li1 O5 82.4(2) 3_565 . ?
O2 Li1 O2 93.2(2) . 3_565 ?
O1 Li1 O2 87.3(2) . 3_565 ?
O3 Li1 O2 100.5(2) 3_565 3_565 ?
O5 Li1 O2 176.3(3) . 3_565 ?
O4 Li2 O1 119.0(3) . . ?
O4 Li2 O2 109.0(3) . 3_565 ?
O1 Li2 O2 99.9(3) . 3_565 ?
O4 Li2 O10 92.5(2) . . ?
O1 Li2 O10 94.0(3) . . ?
O2 Li2 O10 143.9(3) 3_565 . ?
O4 Li3 O8 93.6(2) . . ?
O4 Li3 O12 95.3(2) . . ?
O8 Li3 O12 94.2(2) . . ?
O4 Li3 O5 149.0(3) . 3_565 ?
O8 Li3 O5 116.3(3) . 3_565 ?
O12 Li3 O5 90.6(2) . 3_565 ?
O4 Li3 O3 89.2(2) . . ?
O8 Li3 O3 94.7(2) . . ?
O12 Li3 O3 169.8(3) . . ?
O5 Li3 O3 80.9(2) 3_565 . ?
O13 Li4 O14 114.9(3) . . ?
O13 Li4 O7 111.4(3) . 3_565 ?
O14 Li4 O7 108.2(3) . 3_565 ?
O13 Li4 O10 103.5(3) . . ?
O14 Li4 O10 107.1(3) . . ?
O7 Li4 O10 111.7(3) 3_565 . ?
C1 O1 Li2 130.0(2) . . ?
C1 O1 Li1 133.4(2) . . ?
Li2 O1 Li1 89.4(2) . . ?
O1 C1 C2 124.5(3) . . ?
O1 C1 C6 122.1(2) . . ?
C2 C1 C6 113.3(2) . . ?
C3 C2 C1 122.9(3) . . ?
C3 C2 S4 116.6(2) . . ?
C1 C2 S4 120.5(2) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C7 123.4(3) . . ?
C5 C4 C7 120.4(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 S1 117.9(2) . . ?
C1 C6 S1 118.8(2) . . ?
C10 C7 C4 109.7(3) . . ?
C10 C7 C8 108.5(3) . . ?
C4 C7 C8 111.6(3) . . ?
C10 C7 C9 109.1(3) . . ?
C4 C7 C9 109.7(3) . . ?
C8 C7 C9 108.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 S1 O5 118.56(15) . . ?
O6 S1 C6 106.26(16) . . ?
O5 S1 C6 107.74(13) . . ?
O6 S1 C12 108.59(16) . . ?
O5 S1 C12 109.14(13) . . ?
C6 S1 C12 105.81(12) . . ?
S1 O5 Li3 126.86(19) . 3_565 ?
S1 O5 Li1 114.92(17) . . ?
Li3 O5 Li1 80.7(2) 3_565 . ?
C11 O2 Li2 119.2(2) . 3_565 ?
C11 O2 Li1 124.5(2) . . ?
Li2 O2 Li1 110.7(2) 3_565 . ?
C11 O2 Li1 123.5(2) . 3_565 ?
Li2 O2 Li1 79.9(2) 3_565 3_565 ?
Li1 O2 Li1 86.8(2) . 3_565 ?
O2 C11 C12 126.6(2) . . ?
O2 C11 C16 121.1(3) . . ?
C12 C11 C16 112.3(2) . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 S1 113.3(2) . . ?
C11 C12 S1 123.7(2) . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C13 116.0(3) . . ?
C15 C14 C17 121.1(3) . . ?
C13 C14 C17 122.8(3) . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 124.3(3) . . ?
C15 C16 S2 118.6(2) . . ?
C11 C16 S2 117.1(2) . . ?
C20 C17 C14 110.4(3) . . ?
C20 C17 C19 108.7(3) . . ?
C14 C17 C19 112.9(3) . . ?
C20 C17 C18 109.2(3) . . ?
C14 C17 C18 108.1(3) . . ?
C19 C17 C18 107.4(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 . . ?
O7 S2 C22 106.62(12) . . ?
O7 S2 C16 105.86(13) . . ?
C22 S2 C16 98.55(13) . . ?
O7 S2 Li1 149.16(14) . 3_565 ?
C22 S2 Li1 93.71(13) . 3_565 ?
C16 S2 Li1 93.40(14) . 3_565 ?
C22 S2 Li4 136.77(14) . 3_565 ?
C16 S2 Li4 111.94(15) . 3_565 ?
Li1 S2 Li4 113.46(15) 3_565 3_565 ?
S2 O7 Li4 115.1(2) . 3_565 ?
C21 O3 Li1 137.7(2) . 3_565 ?
C21 O3 Li3 122.4(2) . . ?
Li1 O3 Li3 84.6(2) 3_565 . ?
O3 C21 C22 122.0(2) . . ?
O3 C21 C26 125.0(2) . . ?
C22 C21 C26 113.0(2) . . ?
C23 C22 C21 125.0(3) . . ?
C23 C22 S2 121.1(2) . . ?
C21 C22 S2 113.82(19) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 116.8(3) . . ?
C25 C24 C27 121.8(3) . . ?
C23 C24 C27 121.3(3) . . ?
C24 C25 C26 122.7(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 122.1(3) . . ?
C25 C26 S3 117.4(2) . . ?
C21 C26 S3 120.2(2) . . ?
C29 C27 C30 112.0(4) . . ?
C29 C27 C24 110.6(3) . . ?
C30 C27 C24 108.6(3) . . ?
C29 C27 C28 107.0(3) . . ?
C30 C27 C28 107.5(3) . . ?
C24 C27 C28 111.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 S3 O8 116.41(14) . . ?
O9 S3 C26 107.06(13) . . ?
O8 S3 C26 107.38(13) . . ?
O9 S3 C32 106.64(14) . . ?
O8 S3 C32 109.14(13) . . ?
C26 S3 C32 110.15(13) . . ?
O9 S3 Li3 153.43(15) . . ?
C26 S3 Li3 88.85(14) . . ?
C32 S3 Li3 86.70(14) . . ?
S3 O8 Li3 116.5(2) . . ?
C31 O4 Li2 122.0(2) . . ?
C31 O4 Li3 130.4(2) . . ?
Li2 O4 Li3 99.6(2) . . ?
O4 C31 C36 123.2(2) . . ?
O4 C31 C32 124.2(3) . . ?
C36 C31 C32 112.6(2) . . ?
C36 C31 Li2 93.2(2) . . ?
C32 C31 Li2 149.2(2) . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 S3 116.0(2) . . ?
C31 C32 S3 121.4(2) . . ?
C32 C33 C34 122.8(3) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 116.2(3) . . ?
C35 C34 C37 122.7(3) . . ?
C33 C34 C37 121.1(3) . . ?
C34 C35 C36 122.6(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 123.1(3) . . ?
C35 C36 S4 113.5(2) . . ?
C31 C36 S4 123.3(2) . . ?
C38 C37 C34 109.9(3) . . ?
C38 C37 C40 109.1(3) . . ?
C34 C37 C40 108.9(3) . . ?
C38 C37 C39 108.2(3) . . ?
C34 C37 C39 112.0(3) . . ?
C40 C37 C39 108.7(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 S4 O10 116.97(16) . . ?
O11 S4 C2 107.67(17) . . ?
O10 S4 C2 108.61(13) . . ?
O11 S4 C36 108.01(17) . . ?
O10 S4 C36 110.77(13) . . ?
C2 S4 C36 104.00(13) . . ?
O11 S4 Li2 158.65(18) . . ?
C2 S4 Li2 87.19(14) . . ?
C36 S4 Li2 82.15(14) . . ?
S4 O10 Li4 122.4(2) . . ?
S4 O10 Li2 108.69(19) . . ?
Li4 O10 Li2 121.8(2) . . ?
C41 O12 C44 108.3(2) . . ?
C41 O12 Li3 118.7(2) . . ?
C44 O12 Li3 126.3(2) . . ?
O12 C41 C42 104.7(3) . . ?
O12 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O12 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C41 101.3(3) . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C42 C43 C44 103.4(3) . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C44 C43 H43B 111.1 . . ?
H43A C43 H43B 109.0 . . ?
O12 C44 C43 106.9(3) . . ?
O12 C44 H44A 110.3 . . ?
C43 C44 H44A 110.3 . . ?
O12 C44 H44B 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C45 O13 C48 108.8(4) . . ?
C45 O13 Li4 121.2(3) . . ?
C48 O13 Li4 125.1(3) . . ?
C46 C45 O13 104.6(6) . . ?
O13 C45 C46X 103.3(6) . . ?
C46 C45 H45A 110.8 . . ?
O13 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
O13 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
O13 C45 H45C 111.1 . . ?
C46X C45 H45C 111.1 . . ?
O13 C45 H45D 111.1 . . ?
C46X C45 H45D 111.1 . . ?
H45C C45 H45D 109.1 . . ?
C45 C46 C47 95.8(6) . . ?
C45 C46 H46A 112.6 . . ?
C47 C46 H46A 112.6 . . ?
C45 C46 H46B 112.6 . . ?
C47 C46 H46B 112.6 . . ?
H46A C46 H46B 110.1 . . ?
C48 C47 C46X 97.8(6) . . ?
C48 C47 C46 100.6(5) . . ?
C48 C47 H47A 111.6 . . ?
C46 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
C48 C47 H47C 112.2 . . ?
C46X C47 H47C 112.2 . . ?
C48 C47 H47D 112.2 . . ?
C46X C47 H47D 112.2 . . ?
H47C C47 H47D 109.8 . . ?
O13 C48 C47 104.7(5) . . ?
O13 C48 H48A 110.8 . . ?
C47 C48 H48A 110.8 . . ?
O13 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C45 C46X C47 93.0(6) . . ?
C45 C46X H46C 113.1 . . ?
C47 C46X H46C 113.1 . . ?
C45 C46X H46D 113.1 . . ?
C47 C46X H46D 113.1 . . ?
H46C C46X H46D 110.5 . . ?
C52 O14 C49 109.8(3) . . ?
C52 O14 Li4 121.4(3) . . ?
C49 O14 Li4 128.9(3) . . ?
O14 C49 C50 105.3(3) . . ?
O14 C49 C50X 104.6(7) . . ?
O14 C49 H49A 110.7 . . ?
C50 C49 H49A 110.7 . . ?
O14 C49 H49B 110.7 . . ?
C50 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
O14 C49 H49C 110.8 . . ?
C50X C49 H49C 110.8 . . ?
O14 C49 H49D 110.8 . . ?
C50X C49 H49D 110.8 . . ?
H49C C49 H49D 108.9 . . ?
C49 C50 C51 100.9(4) . . ?
C49 C50 H50A 111.6 . . ?
C51 C50 H50A 111.6 . . ?
C49 C50 H50B 111.6 . . ?
C51 C50 H50B 111.6 . . ?
H50A C50 H50B 109.4 . . ?
C52 C51 C50 101.7(4) . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C50 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
O14 C52 C51 104.9(3) . . ?
O14 C52 C51X 105.4(7) . . ?
O14 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O14 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
O14 C52 H52C 110.7 . . ?
C51X C52 H52C 110.7 . . ?
O14 C52 H52D 110.7 . . ?
C51X C52 H52D 110.7 . . ?
H52C C52 H52D 108.8 . . ?
C49 C50X C51X 100.9(11) . . ?
C49 C50X H50C 111.6 . . ?
C51X C50X H50C 111.6 . . ?
C49 C50X H50D 111.6 . . ?
C51X C50X H50D 111.6 . . ?
H50C C50X H50D 109.4 . . ?
C52 C51X C50X 101.1(11) . . ?
C52 C51X H51C 111.5 . . ?
C50X C51X H51C 111.5 . . ?
C52 C51X H51D 111.5 . . ?
C50X C51X H51D 111.5 . . ?
H51C C51X H51D 109.4 . . ?
C53 O15 C56 108.9(3) . . ?
O15 C53 C54 108.6(4) . . ?
O15 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O15 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 C55 102.2(4) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 102.0(4) . . ?
C56 C55 H55A 111.4 . . ?
C54 C55 H55A 111.4 . . ?
C56 C55 H55B 111.4 . . ?
C54 C55 H55B 111.4 . . ?
H55A C55 H55B 109.2 . . ?
O15 C56 C55 106.2(4) . . ?
O15 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
O15 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C60 O16 C57 102.1(3) . . ?
C58 C57 O16 104.8(4) . . ?
C58X C57 O16 106.7(6) . . ?
C58 C57 H57A 110.8 . . ?
O16 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
O16 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C58X C57 H57C 110.4 . . ?
O16 C57 H57C 110.4 . . ?
C58X C57 H57D 110.4 . . ?
O16 C57 H57D 110.4 . . ?
H57C C57 H57D 108.6 . . ?
C57 C58 C59 102.9(5) . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58B 111.2 . . ?
C59 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C60 C59 C58 98.9(5) . . ?
C60 C59 H59A 112.0 . . ?
C58 C59 H59A 112.0 . . ?
C60 C59 H59B 112.0 . . ?
C58 C59 H59B 112.0 . . ?
H59A C59 H59B 109.7 . . ?
C59 C60 O16 112.1(4) . . ?
C59X C60 O16 106.5(5) . . ?
C59 C60 H60A 109.2 . . ?
O16 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
O16 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C59X C60 H60C 110.4 . . ?
O16 C60 H60C 110.4 . . ?
C59X C60 H60D 110.4 . . ?
O16 C60 H60D 110.4 . . ?
H60C C60 H60D 108.6 . . ?
C57 C58X C59X 103.7(8) . . ?
C57 C58X H58C 111.0 . . ?
C59X C58X H58C 111.0 . . ?
C57 C58X H58D 111.0 . . ?
C59X C58X H58D 111.0 . . ?
H58C C58X H58D 109.0 . . ?
C60 C59X C58X 101.3(8) . . ?
C60 C59X H59C 111.5 . . ?
C58X C59X H59C 111.5 . . ?
C60 C59X H59D 111.5 . . ?
C58X C59X H59D 111.5 . . ?
H59C C59X H59D 109.3 . . ?
C61 O17 C64 106.2(8) . . ?
O17 C61 C62 104.3(8) . . ?
O17 C61 H61A 110.9 . . ?
C62 C61 H61A 110.9 . . ?
O17 C61 H61B 110.9 . . ?
C62 C61 H61B 110.9 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 C63 104.2(7) . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
C63 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 106.7(8) . . ?
C64 C63 H63A 110.4 . . ?
C62 C63 H63A 110.4 . . ?
C64 C63 H63B 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
O17 C64 C63 101.9(8) . . ?
O17 C64 H64A 111.4 . . ?
C63 C64 H64A 111.4 . . ?
O17 C64 H64B 111.4 . . ?
C63 C64 H64B 111.4 . . ?
H64A C64 H64B 109.3 . . ?
C61X O17X C64X 103.9(8) . . ?
O17X C61X C62X 105.7(7) . . ?
O17X C61X H61C 110.6 . . ?
C62X C61X H61C 110.6 . . ?
O17X C61X H61D 110.6 . . ?
C62X C61X H61D 110.6 . . ?
H61C C61X H61D 108.7 . . ?
C61X C62X C63X 102.4(7) . . ?
C61X C62X H62C 111.3 . . ?
C63X C62X H62C 111.3 . . ?
C61X C62X H62D 111.3 . . ?
C63X C62X H62D 111.3 . . ?
H62C C62X H62D 109.2 . . ?
C64X C63X C62X 105.6(7) . . ?
C64X C63X H63C 110.6 . . ?
C62X C63X H63C 110.6 . . ?
C64X C63X H63D 110.6 . . ?
C62X C63X H63D 110.6 . . ?
H63C C63X H63D 108.7 . . ?
O17X C64X C63X 107.0(8) . . ?
O17X C64X H64C 110.3 . . ?
C63X C64X H64C 110.3 . . ?
O17X C64X H64D 110.3 . . ?
C63X C64X H64D 110.3 . . ?
H64C C64X H64D 108.6 . . ?
C65 O18 C68 112.2(9) . . ?
C66 C65 O18 99.2(10) . . ?
C66 C65 H65A 111.9 . . ?
O18 C65 H65A 111.9 . . ?
C66 C65 H65B 111.9 . . ?
O18 C65 H65B 111.9 . . ?
H65A C65 H65B 109.6 . . ?
C65 C66 C67 118.3(11) . . ?
C65 C66 C67X 108.2(13) . . ?
C65 C66 H66A 107.7 . . ?
C67 C66 H66A 107.7 . . ?
C65 C66 H66B 107.7 . . ?
C67 C66 H66B 107.7 . . ?
H66A C66 H66B 107.1 . . ?
C65 C66 H66C 110.1 . . ?
C67X C66 H66C 110.1 . . ?
C65 C66 H66D 110.1 . . ?
C67X C66 H66D 110.1 . . ?
H66C C66 H66D 108.4 . . ?
C68 C67 C66 106.9(11) . . ?
C68 C67 H67A 110.3 . . ?
C66 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
C66 C67 H67B 110.3 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 O18 97.3(10) . . ?
C67X C68 O18 93.1(12) . . ?
C67 C68 H68A 112.3 . . ?
O18 C68 H68A 112.3 . . ?
C67 C68 H68B 112.3 . . ?
O18 C68 H68B 112.3 . . ?
H68A C68 H68B 109.9 . . ?
C67X C68 H68C 113.1 . . ?
O18 C68 H68C 113.1 . . ?
C67X C68 H68D 113.1 . . ?
O18 C68 H68D 113.1 . . ?
H68C C68 H68D 110.5 . . ?
C66 C67X C68 105.7(13) . . ?
C66 C67X H67C 110.6 . . ?
C68 C67X H67C 110.6 . . ?
C66 C67X H67D 110.6 . . ?
C68 C67X H67D 110.6 . . ?
H67C C67X H67D 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O2 1.954(5) . ?
Li1 O1 1.957(5) . ?
Li1 O3 1.959(5) 3_565 ?
Li1 O5 2.145(6) . ?
Li1 O2 2.247(6) 3_565 ?
Li2 O4 1.852(6) . ?
Li2 O1 1.870(6) . ?
Li2 O2 1.931(6) 3_565 ?
Li2 O10 2.041(6) . ?
Li3 O4 1.906(6) . ?
Li3 O8 1.972(5) . ?
Li3 O12 2.072(6) . ?
Li3 O5 2.074(5) 3_565 ?
Li3 O3 2.096(6) . ?
Li4 O13 1.896(7) . ?
Li4 O14 1.926(7) . ?
Li4 O7 1.944(6) 3_565 ?
Li4 O10 2.023(6) . ?
O1 C1 1.284(3) . ?
C1 C2 1.426(4) . ?
C1 C6 1.427(4) . ?
C2 C3 1.395(4) . ?
C2 S4 1.765(3) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 C7 1.528(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 S1 1.763(3) . ?
C7 C10 1.527(5) . ?
C7 C8 1.532(5) . ?
C7 C9 1.535(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S1 O6 1.432(3) . ?
S1 O5 1.472(2) . ?
S1 C12 1.776(3) . ?
O2 C11 1.301(3) . ?
C11 C12 1.423(4) . ?
C11 C16 1.424(4) . ?
C12 C13 1.396(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 C17 1.533(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 S2 1.792(3) . ?
C17 C20 1.518(4) . ?
C17 C19 1.534(5) . ?
C17 C18 1.541(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S2 O7 1.516(2) . ?
S2 C22 1.780(3) . ?
O3 C21 1.281(3) . ?
C21 C22 1.423(4) . ?
C21 C26 1.429(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.403(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 C27 1.535(4) . ?
C25 C26 1.396(4) . ?
C25 H25 0.9500 . ?
C26 S3 1.767(3) . ?
C27 C29 1.520(5) . ?
C27 C30 1.525(5) . ?
C27 C28 1.539(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 O9 1.440(2) . ?
S3 O8 1.451(2) . ?
S3 C32 1.774(3) . ?
O4 C31 1.274(3) . ?
C31 C36 1.434(4) . ?
C31 C32 1.442(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 C37 1.529(4) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 S4 1.770(3) . ?
C37 C38 1.529(5) . ?
C37 C40 1.534(5) . ?
C37 C39 1.537(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S4 O11 1.431(3) . ?
S4 O10 1.486(2) . ?
O12 C41 1.433(4) . ?
O12 C44 1.443(4) . ?
C41 C42 1.515(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.514(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O13 C45 1.427(5) . ?
O13 C48 1.429(5) . ?
C45 C46 1.409(10) . ?
C45 C46X 1.534(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.658(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.499(9) . ?
C47 C46X 1.613(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
O14 C52 1.444(4) . ?
O14 C49 1.454(4) . ?
C49 C50 1.515(6) . ?
C49 C50X 1.516(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C50 C51 1.537(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.505(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C51X 1.523(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C50X C51X 1.538(17) . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
O15 C53 1.414(5) . ?
O15 C56 1.423(5) . ?
C53 C54 1.485(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.525(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.500(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O16 C60 1.491(5) . ?
O16 C57 1.531(5) . ?
C57 C58 1.429(8) . ?
C57 C58X 1.450(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C58 C59 1.580(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.393(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C59X 1.405(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C58X C59X 1.517(13) . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
O17 C61 1.436(10) . ?
O17 C64 1.443(11) . ?
C61 C62 1.488(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.510(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.483(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O17X C61X 1.436(11) . ?
O17X C64X 1.437(11) . ?
C61X C62X 1.468(12) . ?
C61X H61C 0.9900 . ?
C61X H61D 0.9900 . ?
C62X C63X 1.517(12) . ?
C62X H62C 0.9900 . ?
C62X H62D 0.9900 . ?
C63X C64X 1.475(12) . ?
C63X H63C 0.9900 . ?
C63X H63D 0.9900 . ?
C64X H64C 0.9900 . ?
C64X H64D 0.9900 . ?
O18 C65 1.470(11) . ?
O18 C68 1.589(12) . ?
C65 C66 1.345(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.436(18) . ?
C66 C67X 1.44(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C67 C68 1.433(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C67X 1.451(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C67X H67C 0.9900 . ?
C67X H67D 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Li2 O1 C1 -72.9(4) . . . . ?
O2 Li2 O1 C1 168.7(2) 3_565 . . . ?
O10 Li2 O1 C1 22.1(4) . . . . ?
O4 Li2 O1 Li1 134.5(3) . . . . ?
O2 Li2 O1 Li1 16.1(3) 3_565 . . . ?
O10 Li2 O1 Li1 -130.5(2) . . . . ?
Li2 O1 C1 C2 4.1(4) . . . . ?
Li1 O1 C1 C2 144.8(3) . . . . ?
Li2 O1 C1 C6 -176.5(3) . . . . ?
Li1 O1 C1 C6 -35.8(4) . . . . ?
O1 C1 C2 C3 174.8(3) . . . . ?
C6 C1 C2 C3 -4.7(4) . . . . ?
O1 C1 C2 S4 -3.2(4) . . . . ?
C6 C1 C2 S4 177.30(19) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
S4 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C2 C3 C4 C7 -176.6(3) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C7 C4 C5 C6 176.3(3) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 S1 179.0(2) . . . . ?
O1 C1 C6 C5 -175.1(3) . . . . ?
C2 C1 C6 C5 4.4(4) . . . . ?
O1 C1 C6 S1 5.3(4) . . . . ?
C2 C1 C6 S1 -175.17(19) . . . . ?
C3 C4 C7 C10 -115.1(3) . . . . ?
C5 C4 C7 C10 65.4(4) . . . . ?
C3 C4 C7 C8 5.1(5) . . . . ?
C5 C4 C7 C8 -174.3(3) . . . . ?
C3 C4 C7 C9 125.0(3) . . . . ?
C5 C4 C7 C9 -54.4(4) . . . . ?
C5 C6 S1 O6 -6.4(3) . . . . ?
C1 C6 S1 O6 173.2(2) . . . . ?
C5 C6 S1 O5 -134.5(2) . . . . ?
C1 C6 S1 O5 45.1(2) . . . . ?
C5 C6 S1 C12 108.9(2) . . . . ?
C1 C6 S1 C12 -71.5(2) . . . . ?
O6 S1 O5 Li3 78.8(3) . . . 3_565 ?
C6 S1 O5 Li3 -160.6(2) . . . 3_565 ?
C12 S1 O5 Li3 -46.1(3) . . . 3_565 ?
O6 S1 O5 Li1 176.0(2) . . . . ?
C6 S1 O5 Li1 -63.4(2) . . . . ?
C12 S1 O5 Li1 51.1(2) . . . . ?
Li2 O2 C11 C12 122.6(3) 3_565 . . . ?
Li1 O2 C11 C12 -28.2(4) . . . . ?
Li1 O2 C11 C12 -140.1(3) 3_565 . . . ?
Li2 O2 C11 C16 -53.9(4) 3_565 . . . ?
Li1 O2 C11 C16 155.3(3) . . . . ?
Li1 O2 C11 C16 43.3(4) 3_565 . . . ?
O2 C11 C12 C13 -170.3(3) . . . . ?
C16 C11 C12 C13 6.5(4) . . . . ?
O2 C11 C12 S1 4.2(4) . . . . ?
C16 C11 C12 S1 -178.99(19) . . . . ?
O6 S1 C12 C13 25.1(3) . . . . ?
O5 S1 C12 C13 155.7(2) . . . . ?
C6 S1 C12 C13 -88.6(2) . . . . ?
O6 S1 C12 C11 -149.9(2) . . . . ?
O5 S1 C12 C11 -19.3(3) . . . . ?
C6 S1 C12 C11 96.4(2) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
S1 C12 C13 C14 -176.7(2) . . . . ?
C12 C13 C14 C15 -3.4(4) . . . . ?
C12 C13 C14 C17 173.7(3) . . . . ?
C13 C14 C15 C16 3.0(4) . . . . ?
C17 C14 C15 C16 -174.1(3) . . . . ?
C14 C15 C16 C11 2.5(4) . . . . ?
C14 C15 C16 S2 179.1(2) . . . . ?
O2 C11 C16 C15 170.0(3) . . . . ?
C12 C11 C16 C15 -7.0(4) . . . . ?
O2 C11 C16 S2 -6.7(3) . . . . ?
C12 C11 C16 S2 176.37(19) . . . . ?
C15 C14 C17 C20 -55.3(4) . . . . ?
C13 C14 C17 C20 127.8(3) . . . . ?
C15 C14 C17 C19 -177.3(3) . . . . ?
C13 C14 C17 C19 5.8(4) . . . . ?
C15 C14 C17 C18 64.0(4) . . . . ?
C13 C14 C17 C18 -112.8(3) . . . . ?
C15 C16 S2 O7 -40.0(3) . . . . ?
C11 C16 S2 O7 136.8(2) . . . . ?
C15 C16 S2 C22 70.1(2) . . . . ?
C11 C16 S2 C22 -113.1(2) . . . . ?
C15 C16 S2 Li1 164.3(2) . . . 3_565 ?
C11 C16 S2 Li1 -18.9(2) . . . 3_565 ?
C15 C16 S2 Li4 -78.7(3) . . . 3_565 ?
C11 C16 S2 Li4 98.1(2) . . . 3_565 ?
C22 S2 O7 Li4 150.2(2) . . . 3_565 ?
C16 S2 O7 Li4 -105.6(2) . . . 3_565 ?
Li1 S2 O7 Li4 21.0(4) 3_565 . . 3_565 ?
Li1 O3 C21 C22 23.5(5) 3_565 . . . ?
Li3 O3 C21 C22 145.8(3) . . . . ?
Li1 O3 C21 C26 -156.4(3) 3_565 . . . ?
Li3 O3 C21 C26 -34.1(4) . . . . ?
O3 C21 C22 C23 179.4(3) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
O3 C21 C22 S2 -1.3(4) . . . . ?
C26 C21 C22 S2 178.6(2) . . . . ?
O7 S2 C22 C23 13.7(3) . . . . ?
C16 S2 C22 C23 -95.7(3) . . . . ?
Li1 S2 C22 C23 170.3(3) 3_565 . . . ?
Li4 S2 C22 C23 39.6(4) 3_565 . . . ?
O7 S2 C22 C21 -165.6(2) . . . . ?
C16 S2 C22 C21 84.9(2) . . . . ?
Li1 S2 C22 C21 -9.1(2) 3_565 . . . ?
Li4 S2 C22 C21 -139.7(2) 3_565 . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
S2 C22 C23 C24 179.6(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C22 C23 C24 C27 178.4(3) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C27 C24 C25 C26 -177.3(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C24 C25 C26 S3 173.4(2) . . . . ?
O3 C21 C26 C25 -178.3(3) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
O3 C21 C26 S3 7.3(4) . . . . ?
C22 C21 C26 S3 -172.6(2) . . . . ?
C25 C24 C27 C29 -36.0(5) . . . . ?
C23 C24 C27 C29 147.6(4) . . . . ?
C25 C24 C27 C30 87.3(4) . . . . ?
C23 C24 C27 C30 -89.1(4) . . . . ?
C25 C24 C27 C28 -154.7(3) . . . . ?
C23 C24 C27 C28 28.9(4) . . . . ?
C25 C26 S3 O9 -3.9(3) . . . . ?
C21 C26 S3 O9 170.8(2) . . . . ?
C25 C26 S3 O8 -129.6(2) . . . . ?
C21 C26 S3 O8 45.1(3) . . . . ?
C25 C26 S3 C32 111.7(2) . . . . ?
C21 C26 S3 C32 -73.6(3) . . . . ?
C25 C26 S3 Li3 -162.3(3) . . . . ?
C21 C26 S3 Li3 12.4(3) . . . . ?
O9 S3 O8 Li3 176.7(2) . . . . ?
C26 S3 O8 Li3 -63.4(2) . . . . ?
C32 S3 O8 Li3 56.0(2) . . . . ?
O1 Li2 O4 C31 39.0(4) . . . . ?
O2 Li2 O4 C31 152.5(2) 3_565 . . . ?
O10 Li2 O4 C31 -56.9(3) . . . . ?
O1 Li2 O4 Li3 -112.7(3) . . . . ?
O2 Li2 O4 Li3 0.8(3) 3_565 . . . ?
O10 Li2 O4 Li3 151.4(2) . . . . ?
Li2 O4 C31 C36 34.7(4) . . . . ?
Li3 O4 C31 C36 176.8(3) . . . . ?
Li2 O4 C31 C32 -147.4(3) . . . . ?
Li3 O4 C31 C32 -5.2(4) . . . . ?
Li3 O4 C31 Li2 142.2(4) . . . . ?
O4 C31 C32 C33 -175.4(3) . . . . ?
C36 C31 C32 C33 2.7(4) . . . . ?
Li2 C31 C32 C33 147.6(4) . . . . ?
O4 C31 C32 S3 2.9(4) . . . . ?
C36 C31 C32 S3 -178.98(19) . . . . ?
Li2 C31 C32 S3 -34.1(5) . . . . ?
O9 S3 C32 C33 21.5(3) . . . . ?
O8 S3 C32 C33 148.1(2) . . . . ?
C26 S3 C32 C33 -94.3(2) . . . . ?
Li3 S3 C32 C33 178.2(2) . . . . ?
O9 S3 C32 C31 -156.9(2) . . . . ?
O8 S3 C32 C31 -30.4(3) . . . . ?
C26 S3 C32 C31 87.3(2) . . . . ?
Li3 S3 C32 C31 -0.3(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
S3 C32 C33 C34 -179.0(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C32 C33 C34 C37 177.1(3) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C37 C34 C35 C36 -177.5(3) . . . . ?
C34 C35 C36 C31 1.6(4) . . . . ?
C34 C35 C36 S4 -176.1(2) . . . . ?
O4 C31 C36 C35 175.0(3) . . . . ?
C32 C31 C36 C35 -3.2(4) . . . . ?
Li2 C31 C36 C35 -166.0(3) . . . . ?
O4 C31 C36 S4 -7.6(4) . . . . ?
C32 C31 C36 S4 174.3(2) . . . . ?
Li2 C31 C36 S4 11.4(2) . . . . ?
C35 C34 C37 C38 -131.3(3) . . . . ?
C33 C34 C37 C38 50.6(4) . . . . ?
C35 C34 C37 C40 109.3(3) . . . . ?
C33 C34 C37 C40 -68.9(4) . . . . ?
C35 C34 C37 C39 -10.9(4) . . . . ?
C33 C34 C37 C39 170.9(3) . . . . ?
C3 C2 S4 O11 18.7(3) . . . . ?
C1 C2 S4 O11 -163.2(2) . . . . ?
C3 C2 S4 O10 146.2(2) . . . . ?
C1 C2 S4 O10 -35.7(3) . . . . ?
C3 C2 S4 C36 -95.8(2) . . . . ?
C1 C2 S4 C36 82.3(2) . . . . ?
C3 C2 S4 Li2 -177.0(2) . . . . ?
C1 C2 S4 Li2 1.1(2) . . . . ?
C35 C36 S4 O11 -32.6(3) . . . . ?
C31 C36 S4 O11 149.7(3) . . . . ?
C35 C36 S4 O10 -161.9(2) . . . . ?
C31 C36 S4 O10 20.4(3) . . . . ?
C35 C36 S4 C2 81.6(2) . . . . ?
C31 C36 S4 C2 -96.1(2) . . . . ?
C35 C36 S4 Li2 166.7(2) . . . . ?
C31 C36 S4 Li2 -11.0(2) . . . . ?
O11 S4 O10 Li4 34.5(3) . . . . ?
C2 S4 O10 Li4 -87.6(3) . . . . ?
C36 S4 O10 Li4 158.8(2) . . . . ?
Li2 S4 O10 Li4 -150.8(3) . . . . ?
O11 S4 O10 Li2 -174.7(2) . . . . ?
C2 S4 O10 Li2 63.3(2) . . . . ?
C36 S4 O10 Li2 -50.4(2) . . . . ?
C44 O12 C41 C42 28.8(4) . . . . ?
Li3 O12 C41 C42 -178.0(3) . . . . ?
O12 C41 C42 C43 -39.0(3) . . . . ?
C41 C42 C43 C44 34.1(4) . . . . ?
C41 O12 C44 C43 -6.6(4) . . . . ?
Li3 O12 C44 C43 -157.2(3) . . . . ?
C42 C43 C44 O12 -18.1(4) . . . . ?
O14 Li4 O13 C45 -56.0(4) . . . . ?
O7 Li4 O13 C45 -179.5(3) 3_565 . . . ?
O10 Li4 O13 C45 60.4(4) . . . . ?
O14 Li4 O13 C48 151.6(4) . . . . ?
O7 Li4 O13 C48 28.2(5) 3_565 . . . ?
O10 Li4 O13 C48 -92.0(4) . . . . ?
C48 O13 C45 C46 40.5(7) . . . . ?
Li4 O13 C45 C46 -115.8(6) . . . . ?
C48 O13 C45 C46X -27.8(7) . . . . ?
Li4 O13 C45 C46X 175.8(6) . . . . ?
O13 C45 C46 C47 -48.8(7) . . . . ?
C45 C46 C47 C48 42.2(8) . . . . ?
C45 O13 C48 C47 -9.1(6) . . . . ?
Li4 O13 C48 C47 146.2(5) . . . . ?
C46X C47 C48 O13 39.7(9) . . . . ?
C46 C47 C48 O13 -20.0(7) . . . . ?
O13 C45 C46X C47 49.0(9) . . . . ?
C48 C47 C46X C45 -52.7(10) . . . . ?
C52 O14 C49 C50 11.3(5) . . . . ?
Li4 O14 C49 C50 -169.1(4) . . . . ?
C52 O14 C49 C50X -17.0(10) . . . . ?
Li4 O14 C49 C50X 162.6(10) . . . . ?
O14 C49 C50 C51 -32.5(7) . . . . ?
C49 C50 C51 C52 41.2(7) . . . . ?
C49 O14 C52 C51 15.4(5) . . . . ?
Li4 O14 C52 C51 -164.2(4) . . . . ?
C49 O14 C52 C51X -10.1(11) . . . . ?
Li4 O14 C52 C51X 170.3(11) . . . . ?
C50 C51 C52 O14 -35.3(6) . . . . ?
O14 C49 C50X C51X 36.5(19) . . . . ?
O14 C52 C51X C50X 32(2) . . . . ?
C49 C50X C51X C52 -42(2) . . . . ?
C56 O15 C53 C54 4.0(5) . . . . ?
O15 C53 C54 C55 -23.9(5) . . . . ?
C53 C54 C55 C56 33.4(5) . . . . ?
C53 O15 C56 C55 18.3(5) . . . . ?
C54 C55 C56 O15 -32.3(5) . . . . ?
C60 O16 C57 C58 -20.0(6) . . . . ?
C60 O16 C57 C58X -2.8(7) . . . . ?
O16 C57 C58 C59 38.7(7) . . . . ?
C57 C58 C59 C60 -43.3(7) . . . . ?
C58 C59 C60 O16 31.4(7) . . . . ?
C57 O16 C60 C59 -9.4(6) . . . . ?
C57 O16 C60 C59X 29.9(6) . . . . ?
O16 C57 C58X C59X -22.6(10) . . . . ?
O16 C60 C59X C58X -44.1(9) . . . . ?
C57 C58X C59X C60 41.2(11) . . . . ?
C64 O17 C61 C62 39.3(12) . . . . ?
O17 C61 C62 C63 -21.0(11) . . . . ?
C61 C62 C63 C64 -3.5(12) . . . . ?
C61 O17 C64 C63 -40.7(12) . . . . ?
C62 C63 C64 O17 26.3(12) . . . . ?
C64X O17X C61X C62X -40.2(12) . . . . ?
O17X C61X C62X C63X 34.1(12) . . . . ?
C61X C62X C63X C64X -15.5(13) . . . . ?
C61X O17X C64X C63X 29.5(13) . . . . ?
C62X C63X C64X O17X -8.3(14) . . . . ?
C68 O18 C65 C66 -11.2(11) . . . . ?
O18 C65 C66 C67 -5.2(14) . . . . ?
O18 C65 C66 C67X 35.8(15) . . . . ?
C65 C66 C67 C68 21.1(17) . . . . ?
C66 C67 C68 O18 -23.3(13) . . . . ?
C65 O18 C68 C67 22.4(12) . . . . ?
C65 O18 C68 C67X -16.2(16) . . . . ?
C65 C66 C67X C68 -52(2) . . . . ?
O18 C68 C67X C66 36(2) . . . . ?
