#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:42:10 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061016.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_7061016
loop_
_publ_author_name
'Pisareva, Anna V.'
'Shilov, Gennady V.'
'Karelin, Alexander I.'
'Pisarev, Rostislav V.'
'Bukun, Nadezhghda G.'
'Chernyak, Alexander V.'
'Aldoshin, Sergey M.'
'Dobrovolsky, Yury A.'
_publ_section_title
;
 Structure and ionic conductivity of the octahydrate of tetralithium salt
 of calix[4]arenesulfonic acid
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21100
_journal_page_last               21107
_journal_paper_doi               10.1039/D1NJ04057J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C28 H36 Li4 O24 S4'
_chemical_formula_weight         912.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.241(3)
_cell_angle_beta                 99.345(4)
_cell_angle_gamma                90.658(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8752(5)
_cell_length_b                   12.2144(4)
_cell_length_c                   13.2972(6)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      31.6057
_cell_measurement_theta_min      2.8046
_cell_volume                     1886.96(13)
_computing_cell_refinement
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_collection
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_min         2.810
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0407
_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)+(0.0441P)²+0.9672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8132
_reflns_number_total             10081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04057j1.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7061016.cif.'
_cod_database_code               7061016
_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.
;
loop_
_space_group_symop_operation_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_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 0.1233(3) 0.6584(3) 0.1838(3) 0.0178(7) Uani 1 1 d . . . . .
Li2 Li -0.3593(3) -0.2548(3) 0.0607(3) 0.0203(7) Uani 1 1 d . . . . .
Li3 Li -0.7168(3) 0.6108(3) 0.0029(3) 0.0209(7) Uani 1 1 d . . . . .
Li4 Li -0.9175(3) 0.1615(3) 0.0532(3) 0.0177(7) Uani 1 1 d . . . . .
S1 S 0.09370(3) 0.39612(3) 0.17007(3) 0.00980(9) Uani 1 1 d . . . . .
S2 S -0.51515(4) 0.62092(4) 0.18148(4) 0.01364(10) Uani 1 1 d . . . . .
S3 S -0.71206(4) 0.01407(4) 0.14216(4) 0.01457(10) Uani 1 1 d . . . . .
S4 S -0.09937(4) -0.19910(3) 0.17224(3) 0.01093(9) Uani 1 1 d . . . . .
O1 O -0.39527(11) 0.17667(11) 0.52165(10) 0.0151(3) Uani 1 1 d . . . . .
H1 H -0.383949 0.243712 0.527753 0.023 Uiso 1 1 calc R U . . .
O2 O -0.32421(11) 0.38434(11) 0.52568(10) 0.0152(3) Uani 1 1 d . . . . .
H2 H -0.255884 0.373762 0.527495 0.023 Uiso 1 1 calc R U . . .
O3 O -0.18183(11) 0.11526(10) 0.52385(10) 0.0144(3) Uani 1 1 d . . . . .
H3 H -0.250026 0.124954 0.523948 0.022 Uiso 1 1 calc R U . . .
O4 O -0.10867(11) 0.32484(10) 0.53342(10) 0.0150(3) Uani 1 1 d . . . . .
H4 H -0.118745 0.259013 0.537032 0.022 Uiso 1 1 calc R U . . .
O5 O 0.21332(11) 0.37765(11) 0.20353(11) 0.0174(3) Uani 1 1 d . . . . .
O6 O 0.04366(11) 0.31505(10) 0.08270(10) 0.0144(3) Uani 1 1 d . . . . .
O7 O 0.06874(11) 0.50837(10) 0.14876(11) 0.0164(3) Uani 1 1 d . . . . .
O8 O -0.61716(11) 0.56204(11) 0.12203(11) 0.0196(3) Uani 1 1 d . . . . .
O9 O -0.54298(13) 0.72457(11) 0.23728(13) 0.0258(3) Uani 1 1 d . . . . .
O10 O -0.42706(12) 0.63394(14) 0.12012(13) 0.0279(3) Uani 1 1 d . . . . .
O11 O -0.78433(12) -0.07040(12) 0.16892(12) 0.0241(3) Uani 1 1 d . . . . .
O12 O -0.77341(13) 0.10932(11) 0.11006(12) 0.0257(3) Uani 1 1 d . . . . .
O13 O -0.64255(12) -0.03181(12) 0.06605(11) 0.0233(3) Uani 1 1 d . . . . .
O14 O -0.20535(11) -0.26223(11) 0.13278(12) 0.0204(3) Uani 1 1 d . . . . .
O15 O -0.01058(11) -0.26665(11) 0.21765(11) 0.0196(3) Uani 1 1 d . . . . .
O16 O -0.06179(12) -0.13737(11) 0.09605(10) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.02471(14) 0.37333(14) 0.27363(14) 0.0102(3) Uani 1 1 d . . . . .
C2 C 0.04483(14) 0.27534(14) 0.31597(14) 0.0112(3) Uani 1 1 d . . . . .
H2A H 0.089834 0.222614 0.286628 0.013 Uiso 1 1 calc R U . . .
C3 C -0.00152(14) 0.25562(13) 0.40136(14) 0.0101(3) Uani 1 1 d . . . . .
C4 C -0.06874(14) 0.33688(14) 0.44374(13) 0.0101(3) Uani 1 1 d . . . . .
C5 C -0.09285(14) 0.43453(14) 0.40038(14) 0.0099(3) Uani 1 1 d . . . . .
C6 C -0.04445(14) 0.45208(14) 0.31502(14) 0.0111(3) Uani 1 1 d . . . . .
H6A H -0.058392 0.516731 0.285514 0.013 Uiso 1 1 calc R U . . .
C7 C -0.16883(14) 0.52077(13) 0.44455(14) 0.0106(3) Uani 1 1 d . . . . .
H7A H -0.144348 0.593081 0.431834 0.013 Uiso 1 1 calc R U . . .
H7B H -0.159498 0.520815 0.518394 0.013 Uiso 1 1 calc R U . . .
C8 C -0.29443(14) 0.50103(13) 0.39917(14) 0.0102(3) Uani 1 1 d . . . . .
C9 C -0.36558(14) 0.43192(13) 0.43950(13) 0.0101(3) Uani 1 1 d . . . . .
C10 C -0.48110(14) 0.41243(13) 0.39660(14) 0.0102(3) Uani 1 1 d . . . . .
C11 C -0.52634(14) 0.46867(13) 0.31530(14) 0.0113(3) Uani 1 1 d . . . . .
H11A H -0.603373 0.459238 0.287306 0.014 Uiso 1 1 calc R U . . .
C12 C -0.45698(15) 0.53868(14) 0.27592(14) 0.0112(3) Uani 1 1 d . . . . .
C13 C -0.34149(14) 0.55328(14) 0.31620(14) 0.0117(3) Uani 1 1 d . . . . .
H13A H -0.295459 0.598399 0.287301 0.014 Uiso 1 1 calc R U . . .
C14 C -0.55567(14) 0.33193(13) 0.43701(14) 0.0104(3) Uani 1 1 d . . . . .
H14A H -0.634534 0.353365 0.423345 0.012 Uiso 1 1 calc R U . . .
H14B H -0.533298 0.336174 0.510911 0.012 Uiso 1 1 calc R U . . .
C15 C -0.54689(14) 0.21343(13) 0.38850(14) 0.0104(3) Uani 1 1 d . . . . .
C16 C -0.46543(14) 0.14267(14) 0.43013(14) 0.0102(3) Uani 1 1 d . . . . .
C17 C -0.45600(14) 0.03384(14) 0.38442(14) 0.0106(3) Uani 1 1 d . . . . .
C18 C -0.53224(14) -0.00441(14) 0.29561(14) 0.0121(3) Uani 1 1 d . . . . .
H18A H -0.528164 -0.076334 0.264037 0.015 Uiso 1 1 calc R U . . .
C19 C -0.61446(14) 0.06463(14) 0.25398(14) 0.0122(3) Uani 1 1 d . . . . .
C20 C -0.62180(14) 0.17272(14) 0.29926(14) 0.0121(3) Uani 1 1 d . . . . .
H20A H -0.676816 0.218025 0.269953 0.015 Uiso 1 1 calc R U . . .
C21 C -0.36587(14) -0.04156(13) 0.42990(14) 0.0109(3) Uani 1 1 d . . . . .
H21A H -0.352514 -0.023857 0.504134 0.013 Uiso 1 1 calc R U . . .
H21B H -0.394807 -0.117387 0.413437 0.013 Uiso 1 1 calc R U . . .
C22 C -0.25326(14) -0.03218(13) 0.39116(14) 0.0099(3) Uani 1 1 d . . . . .
C23 C -0.16807(14) 0.04709(13) 0.43665(13) 0.0098(3) Uani 1 1 d . . . . .
C24 C -0.06516(14) 0.05649(13) 0.39921(13) 0.0094(3) Uani 1 1 d . . . . .
C25 C -0.04595(14) -0.01883(13) 0.31699(14) 0.0106(3) Uani 1 1 d . . . . .
H25A H 0.022296 -0.015050 0.291600 0.013 Uiso 1 1 calc R U . . .
C26 C -0.12877(14) -0.10025(14) 0.27230(14) 0.0105(3) Uani 1 1 d . . . . .
C27 C -0.23179(14) -0.10623(14) 0.30784(14) 0.0114(3) Uani 1 1 d . . . . .
H27A H -0.286923 -0.159745 0.276117 0.014 Uiso 1 1 calc R U . . .
C28 C 0.02290(14) 0.14806(13) 0.44633(14) 0.0101(3) Uani 1 1 d . . . . .
H28A H 0.023866 0.161060 0.519952 0.012 Uiso 1 1 calc R U . . .
H28B H 0.097963 0.124214 0.434957 0.012 Uiso 1 1 calc R U . . .
OW1 O -0.81674(13) 0.49318(12) -0.06819(13) 0.0263(3) Uani 1 1 d D . . . .
HW1A H -0.797(2) 0.4278(16) -0.090(2) 0.039 Uiso 1 1 d D U . . .
HW1B H -0.8928(15) 0.489(2) -0.078(2) 0.039 Uiso 1 1 d D U . . .
OW2 O 0.16432(11) 0.71159(11) 0.05430(11) 0.0152(3) Uani 1 1 d D . . . .
HW2A H 0.1803(19) 0.7801(14) 0.0729(19) 0.023 Uiso 1 1 d D U . . .
HW2B H 0.1006(16) 0.7062(19) 0.0115(17) 0.023 Uiso 1 1 d D U . . .
OW3 O -0.63173(14) 0.68702(14) -0.08093(15) 0.0368(4) Uani 1 1 d D . . . .
HW3B H -0.558086 0.682962 -0.089024 0.055 Uiso 1 1 d D U . . .
HW3A H -0.631900 0.742500 -0.039400 0.050 Uiso 1 1 d D . . . .
OW4 O -0.38177(12) -0.32861(12) -0.07841(11) 0.0204(3) Uani 1 1 d D . . . .
HW4A H -0.384(2) -0.3996(14) -0.086(2) 0.031 Uiso 1 1 d D U . . .
HW4B H -0.3329(19) -0.314(2) -0.1165(18) 0.031 Uiso 1 1 d D U . . .
OW5 O -0.41696(15) -0.10923(14) 0.06969(14) 0.0321(4) Uani 1 1 d D . . . .
HW5A H -0.4870(16) -0.093(2) 0.077(2) 0.048 Uiso 1 1 d D U . . .
HW5B H -0.402(2) -0.069(2) 0.0243(19) 0.048 Uiso 1 1 d D U . . .
OW6 O 0.23960(12) 0.74230(12) 0.28566(11) 0.0201(3) Uani 1 1 d D . . . .
HW6A H 0.3083(15) 0.731(2) 0.274(2) 0.030 Uiso 1 1 d D U . . .
HW6B H 0.227(2) 0.8073(15) 0.271(2) 0.030 Uiso 1 1 d D U . . .
OW7 O -0.73688(16) -0.12030(15) -0.14954(19) 0.0528(6) Uani 1 1 d D . . . .
HW7A H -0.689465 -0.082214 -0.099698 0.079 Uiso 1 1 d D U . . .
HW7B H -0.712287 -0.188000 -0.168142 0.079 Uiso 1 1 d D U . . .
OW8 O -1.03883(16) 0.08941(12) 0.09726(14) 0.0311(4) Uani 1 1 d D . . . .
HW8A H -1.038(2) 0.0202(15) 0.100(2) 0.047 Uiso 1 1 d D U . . .
HW8B H -1.1000(18) 0.113(2) 0.119(2) 0.047 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
C C 0.0033 0.0016 '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
O7 Li1 O15 102.48(16) . 1_565 ?
O7 Li1 OW6 137.5(2) . . ?
O15 Li1 OW6 99.33(16) 1_565 . ?
O7 Li1 OW2 107.77(17) . . ?
O15 Li1 OW2 108.74(17) 1_565 . ?
OW6 Li1 OW2 98.97(15) . . ?
O7 Li1 Li3 87.35(13) . 1_655 ?
O15 Li1 Li3 143.38(17) 1_565 1_655 ?
OW6 Li1 Li3 96.37(14) . 1_655 ?
OW2 Li1 Li3 35.73(9) . 1_655 ?
O7 Li1 HW6B 159.2(5) . . ?
O15 Li1 HW6B 87.1(6) 1_565 . ?
OW6 Li1 HW6B 21.8(5) . . ?
OW2 Li1 HW6B 86.0(6) . . ?
Li3 Li1 HW6B 96.0(7) 1_655 . ?
O10 Li2 OW5 120.27(19) 1_545 . ?
O10 Li2 OW4 97.41(17) 1_545 . ?
OW5 Li2 OW4 112.60(19) . . ?
O10 Li2 O14 97.87(17) 1_545 . ?
OW5 Li2 O14 113.64(18) . . ?
OW4 Li2 O14 113.46(18) . . ?
OW1 Li3 OW3 115.8(2) . . ?
OW1 Li3 O8 110.72(18) . . ?
OW3 Li3 O8 112.25(18) . . ?
OW1 Li3 OW2 98.33(16) . 1_455 ?
OW3 Li3 OW2 109.62(18) . 1_455 ?
O8 Li3 OW2 109.07(18) . 1_455 ?
OW1 Li3 Li1 91.84(15) . 1_455 ?
OW3 Li3 Li1 141.40(17) . 1_455 ?
O8 Li3 Li1 78.62(13) . 1_455 ?
OW2 Li3 Li1 36.00(9) 1_455 1_455 ?
OW1 Li3 HW3A 135.2 . . ?
OW3 Li3 HW3A 23.3 . . ?
O8 Li3 HW3A 106.8 . . ?
OW2 Li3 HW3A 91.5 1_455 . ?
Li1 Li3 HW3A 119.0 1_455 . ?
OW8 Li4 O12 111.32(18) . . ?
OW8 Li4 O16 109.01(17) . 2_455 ?
O12 Li4 O16 110.23(18) . 2_455 ?
OW8 Li4 O6 100.81(17) . 1_455 ?
O12 Li4 O6 121.35(17) . 1_455 ?
O16 Li4 O6 103.21(16) 2_455 1_455 ?
O5 S1 O7 114.57(8) . . ?
O5 S1 O6 111.82(8) . . ?
O7 S1 O6 110.90(8) . . ?
O5 S1 C1 105.69(8) . . ?
O7 S1 C1 106.66(8) . . ?
O6 S1 C1 106.61(8) . . ?
O10 S2 O9 112.92(10) . . ?
O10 S2 O8 112.54(9) . . ?
O9 S2 O8 111.67(9) . . ?
O10 S2 C12 105.95(9) . . ?
O9 S2 C12 105.93(9) . . ?
O8 S2 C12 107.28(8) . . ?
O11 S3 O12 113.79(9) . . ?
O11 S3 O13 111.53(9) . . ?
O12 S3 O13 111.48(10) . . ?
O11 S3 C19 107.66(9) . . ?
O12 S3 C19 105.80(8) . . ?
O13 S3 C19 106.03(8) . . ?
O15 S4 O14 112.12(8) . . ?
O15 S4 O16 112.31(9) . . ?
O14 S4 O16 112.58(9) . . ?
O15 S4 C26 106.53(8) . . ?
O14 S4 C26 106.41(8) . . ?
O16 S4 C26 106.34(8) . . ?
C16 O1 H1 109.5 . . ?
C9 O2 H2 109.5 . . ?
C23 O3 H3 109.5 . . ?
C4 O4 H4 109.5 . . ?
S1 O6 Li4 128.01(13) . 1_655 ?
S1 O7 Li1 142.81(14) . . ?
S2 O8 Li3 126.23(13) . . ?
S2 O10 Li2 139.61(15) . 1_565 ?
S3 O12 Li4 145.30(14) . . ?
S4 O14 Li2 144.33(14) . . ?
S4 O15 Li1 139.62(14) . 1_545 ?
S4 O16 Li4 133.11(13) . 2_455 ?
C6 C1 C2 120.50(16) . . ?
C6 C1 S1 121.46(13) . . ?
C2 C1 S1 117.99(13) . . ?
C3 C2 C1 120.66(16) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 118.18(16) . . ?
C2 C3 C28 119.37(15) . . ?
C4 C3 C28 122.44(16) . . ?
O4 C4 C3 120.12(15) . . ?
O4 C4 C5 117.81(15) . . ?
C3 C4 C5 122.00(16) . . ?
C6 C5 C4 118.34(16) . . ?
C6 C5 C7 119.82(15) . . ?
C4 C5 C7 121.84(16) . . ?
C5 C6 C1 120.26(16) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C5 C7 C8 113.07(13) . . ?
C5 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C5 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C13 C8 C9 118.32(15) . . ?
C13 C8 C7 119.82(15) . . ?
C9 C8 C7 121.85(16) . . ?
O2 C9 C8 120.14(15) . . ?
O2 C9 C10 118.00(15) . . ?
C8 C9 C10 121.81(16) . . ?
C11 C10 C9 118.32(16) . . ?
C11 C10 C14 120.37(15) . . ?
C9 C10 C14 121.31(16) . . ?
C12 C11 C10 120.22(16) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 120.77(17) . . ?
C11 C12 S2 120.89(13) . . ?
C13 C12 S2 118.10(13) . . ?
C8 C13 C12 120.45(16) . . ?
C8 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C10 C14 C15 112.58(14) . . ?
C10 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C10 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 118.12(15) . . ?
C20 C15 C14 119.62(15) . . ?
C16 C15 C14 122.25(15) . . ?
O1 C16 C15 120.09(15) . . ?
O1 C16 C17 117.53(15) . . ?
C15 C16 C17 122.29(16) . . ?
C18 C17 C16 118.18(16) . . ?
C18 C17 C21 120.19(15) . . ?
C16 C17 C21 121.63(15) . . ?
C19 C18 C17 120.15(16) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 121.05(16) . . ?
C18 C19 S3 119.57(13) . . ?
C20 C19 S3 119.38(14) . . ?
C19 C20 C15 120.19(16) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
C22 C21 C17 113.41(14) . . ?
C22 C21 H21A 108.9 . . ?
C17 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C17 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 118.02(16) . . ?
C27 C22 C21 119.38(15) . . ?
C23 C22 C21 122.59(15) . . ?
O3 C23 C22 119.81(15) . . ?
O3 C23 C24 117.91(15) . . ?
C22 C23 C24 122.21(15) . . ?
C25 C24 C23 118.35(15) . . ?
C25 C24 C28 120.66(15) . . ?
C23 C24 C28 120.98(15) . . ?
C24 C25 C26 120.19(16) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 120.84(16) . . ?
C27 C26 S4 119.86(13) . . ?
C25 C26 S4 119.26(13) . . ?
C26 C27 C22 120.32(16) . . ?
C26 C27 H27A 119.8 . . ?
C22 C27 H27A 119.8 . . ?
C3 C28 C24 112.59(14) . . ?
C3 C28 H28A 109.1 . . ?
C24 C28 H28A 109.1 . . ?
C3 C28 H28B 109.1 . . ?
C24 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
Li3 OW1 HW1A 126.1(18) . . ?
Li3 OW1 HW1B 128.7(17) . . ?
HW1A OW1 HW1B 104(2) . . ?
Li3 OW2 Li1 108.27(15) 1_655 . ?
Li3 OW2 HW2A 120.1(16) 1_655 . ?
Li1 OW2 HW2A 103.3(17) . . ?
Li3 OW2 HW2B 111.9(16) 1_655 . ?
Li1 OW2 HW2B 104.4(16) . . ?
HW2A OW2 HW2B 108(2) . . ?
Li3 OW3 HW3B 130.5 . . ?
Li3 OW3 HW3A 88.0 . . ?
HW3B OW3 HW3A 103.1 . . ?
Li2 OW4 HW4A 116.9(18) . . ?
Li2 OW4 HW4B 117.5(17) . . ?
HW4A OW4 HW4B 102(2) . . ?
Li2 OW5 HW5A 124.8(19) . . ?
Li2 OW5 HW5B 116(2) . . ?
HW5A OW5 HW5B 104(3) . . ?
Li1 OW6 HW6A 113.0(17) . . ?
Li1 OW6 HW6B 100.0(17) . . ?
HW6A OW6 HW6B 104(2) . . ?
HW7A OW7 HW7B 112.8 . . ?
Li4 OW8 HW8A 120(2) . . ?
Li4 OW8 HW8B 133(2) . . ?
HW8A OW8 HW8B 107(3) . . ?
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 O7 1.912(3) . ?
Li1 O15 1.931(4) 1_565 ?
Li1 OW6 1.950(3) . ?
Li1 OW2 2.042(4) . ?
Li1 Li3 3.299(5) 1_655 ?
Li1 HW6B 2.26(2) . ?
Li2 O10 1.889(4) 1_545 ?
Li2 OW5 1.910(4) . ?
Li2 OW4 1.928(4) . ?
Li2 O14 1.930(4) . ?
Li3 OW1 1.903(4) . ?
Li3 OW3 1.933(4) . ?
Li3 O8 1.977(4) . ?
Li3 OW2 2.029(4) 1_455 ?
Li3 HW3A 2.0722 . ?
Li4 OW8 1.890(4) . ?
Li4 O12 1.906(4) . ?
Li4 O16 1.943(4) 2_455 ?
Li4 O6 1.944(3) 1_455 ?
S1 O5 1.4471(13) . ?
S1 O7 1.4588(13) . ?
S1 O6 1.4682(13) . ?
S1 C1 1.7615(18) . ?
S2 O10 1.4462(15) . ?
S2 O9 1.4543(15) . ?
S2 O8 1.4613(13) . ?
S2 C12 1.7650(18) . ?
S3 O11 1.4489(15) . ?
S3 O12 1.4527(14) . ?
S3 O13 1.4692(15) . ?
S3 C19 1.7686(18) . ?
S4 O15 1.4478(14) . ?
S4 O14 1.4542(13) . ?
S4 O16 1.4580(14) . ?
S4 C26 1.7623(18) . ?
O1 C16 1.372(2) . ?
O1 H1 0.8200 . ?
O2 C9 1.373(2) . ?
O2 H2 0.8200 . ?
O3 C23 1.373(2) . ?
O3 H3 0.8200 . ?
O4 C4 1.377(2) . ?
O4 H4 0.8200 . ?
C1 C6 1.391(2) . ?
C1 C2 1.393(2) . ?
C2 C3 1.385(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(2) . ?
C3 C28 1.522(2) . ?
C4 C5 1.402(2) . ?
C5 C6 1.391(2) . ?
C5 C7 1.519(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.520(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.386(2) . ?
C8 C9 1.400(2) . ?
C9 C10 1.403(2) . ?
C10 C11 1.391(2) . ?
C10 C14 1.519(2) . ?
C11 C12 1.386(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.521(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.395(2) . ?
C15 C16 1.398(2) . ?
C16 C17 1.404(2) . ?
C17 C18 1.392(2) . ?
C17 C21 1.521(2) . ?
C18 C19 1.390(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.390(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.517(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.398(2) . ?
C22 C23 1.399(2) . ?
C23 C24 1.401(2) . ?
C24 C25 1.388(2) . ?
C24 C28 1.523(2) . ?
C25 C26 1.396(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.385(2) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
OW1 HW1A 0.861(17) . ?
OW1 HW1B 0.891(17) . ?
OW2 HW2A 0.853(16) . ?
OW2 HW2B 0.866(16) . ?
OW3 HW3B 0.8995 . ?
OW3 HW3A 0.8187 . ?
OW4 HW4A 0.860(16) . ?
OW4 HW4B 0.861(16) . ?
OW5 HW5A 0.876(17) . ?
OW5 HW5B 0.865(17) . ?
OW6 HW6A 0.865(16) . ?
OW6 HW6B 0.852(16) . ?
OW7 HW7A 0.8762 . ?
OW7 HW7B 0.8988 . ?
OW8 HW8A 0.850(17) . ?
OW8 HW8B 0.864(17) . ?
