#------------------------------------------------------------------------------
#$Date: 2021-03-18 07:32:14 +0200 (Thu, 18 Mar 2021) $
#$Revision: 263110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242426.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_7242426
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_absolute_configuration unk
_chemical_formula_moiety         'C104 H138 Li5 Na O27.78 S8, 7.5(C4 H8 O)'
_chemical_formula_sum            'C134 H198 Li5 Na O35.28 S8'
_chemical_formula_weight         2687.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                 99.9979(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.167(3)
_cell_length_b                   20.3517(14)
_cell_length_c                   18.4867(13)
_cell_measurement_reflns_used    99412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     14141.7(18)
_computing_cell_refinement
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_data_collection
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_data_reduction
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            98566
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5753
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrfuran'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.21(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         32341
_refine_ls_number_restraints     1376
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1273P)²+7.0155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                30584
_reflns_number_total             32341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00175b2.cif
_cod_data_source_block           4
_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      'C 2'
_cod_database_code               7242426
_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   0.951
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.20604(18) 0.6380(4) 0.6050(4) 0.0390(14) Uani 1 1 d . . . . .
Li2 Li 0.2234(2) 0.6885(4) 0.7333(4) 0.0420(15) Uani 1 1 d . . . . .
Li3 Li 0.25152(18) 0.5625(3) 0.7507(4) 0.0354(13) Uani 1 1 d . . . . .
Li4 Li 0.2558(2) 0.6846(4) 0.8723(5) 0.0470(17) Uani 1 1 d . . . . .
Li5 Li 0.2934(3) 0.4410(6) 0.9839(7) 0.072(2) Uani 1 1 d . U . . .
O1 O 0.17807(8) 0.65592(15) 0.67672(16) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.22578(7) 0.61495(14) 0.81214(15) 0.0342(5) Uani 1 1 d . . . . .
O3 O 0.21705(7) 0.49452(13) 0.70439(14) 0.0331(5) Uani 1 1 d . . . . .
H3 H 0.203936 0.508616 0.658594 0.040 Uiso 1 1 calc R U . . .
O4 O 0.19194(7) 0.54550(14) 0.58705(16) 0.0357(6) Uani 1 1 d . . . . .
C1 C 0.14585(11) 0.67531(19) 0.6697(2) 0.0352(7) Uani 1 1 d . . . . .
C2 C 0.12069(12) 0.6723(2) 0.6029(2) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.08470(13) 0.6898(3) 0.6001(3) 0.0501(10) Uani 1 1 d . . . . .
H3A H 0.068847 0.685260 0.554728 0.060 Uiso 1 1 calc R U . . .
C4 C 0.07134(14) 0.7132(3) 0.6600(3) 0.0552(12) Uani 1 1 d . . . . .
C5 C 0.09587(14) 0.7200(2) 0.7251(3) 0.0493(10) Uani 1 1 d . . . . .
H5 H 0.087909 0.736517 0.767461 0.059 Uiso 1 1 calc R U . . .
C6 C 0.13173(12) 0.7034(2) 0.7299(2) 0.0401(8) Uani 1 1 d . . . . .
C7 C 0.03185(17) 0.7326(4) 0.6531(4) 0.0759(19) Uani 1 1 d . . . . .
C8 C 0.0084(2) 0.6783(6) 0.6145(7) 0.110(3) Uani 1 1 d . . . . .
H8A H 0.011550 0.638389 0.644551 0.165 Uiso 1 1 calc R U . . .
H8B H 0.015182 0.669420 0.566655 0.165 Uiso 1 1 calc R U . . .
H8C H -0.016527 0.692127 0.607373 0.165 Uiso 1 1 calc R U . . .
C9 C 0.0255(3) 0.7932(6) 0.6020(9) 0.131(4) Uani 1 1 d . . . . .
H9A H -0.000129 0.799771 0.586296 0.196 Uiso 1 1 calc R U . . .
H9B H 0.036719 0.785956 0.558890 0.196 Uiso 1 1 calc R U . . .
H9C H 0.035867 0.832190 0.628586 0.196 Uiso 1 1 calc R U . . .
C10 C 0.0219(3) 0.7483(10) 0.7244(7) 0.162(8) Uani 1 1 d . . . . .
H10A H -0.003333 0.760572 0.717108 0.243 Uiso 1 1 calc R U . . .
H10B H 0.036399 0.784948 0.747089 0.243 Uiso 1 1 calc R U . . .
H10C H 0.025849 0.709720 0.756539 0.243 Uiso 1 1 calc R U . . .
S1 S 0.16062(3) 0.71239(5) 0.81420(6) 0.0405(2) Uani 1 1 d . . . . .
O5 O 0.19393(10) 0.74127(16) 0.80257(18) 0.0459(7) Uani 1 1 d . . . . .
O6 O 0.14109(11) 0.74739(18) 0.8623(2) 0.0546(8) Uani 1 1 d . . . . .
C11 C 0.19859(10) 0.5936(2) 0.8394(2) 0.0331(7) Uani 1 1 d . . . . .
C12 C 0.16796(11) 0.6314(2) 0.8482(2) 0.0361(8) Uani 1 1 d . . . . .
C13 C 0.14192(11) 0.6078(2) 0.8846(2) 0.0396(8) Uani 1 1 d . . . . .
H13 H 0.122753 0.636111 0.890098 0.048 Uiso 1 1 calc R U . . .
C14 C 0.14235(11) 0.5445(2) 0.9137(2) 0.0383(8) Uani 1 1 d . . . . .
C15 C 0.17079(11) 0.5045(2) 0.9032(2) 0.0356(7) Uani 1 1 d . . . . .
H15 H 0.172104 0.460658 0.920980 0.043 Uiso 1 1 calc R U . . .
C16 C 0.19726(10) 0.52834(19) 0.8669(2) 0.0330(7) Uani 1 1 d . . . . .
C17 C 0.11325(12) 0.5221(3) 0.9558(3) 0.0487(10) Uani 1 1 d D U . . .
C18 C 0.1161(2) 0.4525(4) 0.9796(5) 0.053(2) Uani 0.661(12) 1 d D U P A 1
H18A H 0.096590 0.442021 1.005956 0.080 Uiso 0.661(12) 1 calc R U P A 1
H18B H 0.114529 0.423951 0.936441 0.080 Uiso 0.661(12) 1 calc R U P A 1
H18C H 0.138896 0.445403 1.012119 0.080 Uiso 0.661(12) 1 calc R U P A 1
C19 C 0.1153(2) 0.5662(4) 1.0275(4) 0.054(2) Uani 0.661(12) 1 d D U P A 1
H19A H 0.113556 0.612720 1.013462 0.080 Uiso 0.661(12) 1 calc R U P A 1
H19B H 0.095711 0.554769 1.052970 0.080 Uiso 0.661(12) 1 calc R U P A 1
H19C H 0.138061 0.558442 1.060205 0.080 Uiso 0.661(12) 1 calc R U P A 1
C20 C 0.07588(19) 0.5369(5) 0.9110(5) 0.052(2) Uani 0.661(12) 1 d D U P A 1
H20A H 0.074637 0.583062 0.895897 0.079 Uiso 0.661(12) 1 calc R U P A 1
H20B H 0.071566 0.508686 0.867400 0.079 Uiso 0.661(12) 1 calc R U P A 1
H20C H 0.057788 0.528168 0.941512 0.079 Uiso 0.661(12) 1 calc R U P A 1
C18X C 0.1026(4) 0.4488(7) 0.9259(9) 0.057(4) Uani 0.339(12) 1 d D U P A 2
H18D H 0.123945 0.421165 0.932439 0.086 Uiso 0.339(12) 1 calc R U P A 2
H18E H 0.085306 0.430054 0.953604 0.086 Uiso 0.339(12) 1 calc R U P A 2
H18F H 0.092113 0.450811 0.873703 0.086 Uiso 0.339(12) 1 calc R U P A 2
C19X C 0.1312(4) 0.5073(10) 1.0369(7) 0.061(4) Uani 0.339(12) 1 d D U P A 2
H19D H 0.152361 0.480080 1.036932 0.092 Uiso 0.339(12) 1 calc R U P A 2
H19E H 0.138109 0.548776 1.062399 0.092 Uiso 0.339(12) 1 calc R U P A 2
H19F H 0.114336 0.483961 1.062011 0.092 Uiso 0.339(12) 1 calc R U P A 2
C20X C 0.0816(5) 0.5618(11) 0.9458(12) 0.061(5) Uani 0.339(12) 1 d D U P A 2
H20D H 0.064752 0.543481 0.974750 0.091 Uiso 0.339(12) 1 calc R U P A 2
H20E H 0.087828 0.606754 0.962034 0.091 Uiso 0.339(12) 1 calc R U P A 2
H20F H 0.070761 0.562093 0.893689 0.091 Uiso 0.339(12) 1 calc R U P A 2
S2 S 0.23445(2) 0.47612(5) 0.85995(5) 0.03352(19) Uani 1 1 d . . . . .
O7 O 0.24389(9) 0.44077(16) 0.93237(16) 0.0420(6) Uani 1 1 d . . . . .
C21 C 0.20805(9) 0.43455(19) 0.7221(2) 0.0301(7) Uani 1 1 d . . . . .
C22 C 0.21265(10) 0.41632(19) 0.7965(2) 0.0316(7) Uani 1 1 d . . . . .
C23 C 0.20263(10) 0.35545(19) 0.8210(2) 0.0332(7) Uani 1 1 d . . . . .
H23 H 0.206554 0.345706 0.872035 0.040 Uiso 1 1 calc R U . . .
C24 C 0.18689(11) 0.30920(19) 0.7703(2) 0.0339(7) Uani 1 1 d . . . . .
C25 C 0.18339(10) 0.32425(19) 0.6959(2) 0.0333(7) Uani 1 1 d . . . . .
H25 H 0.173840 0.292131 0.660593 0.040 Uiso 1 1 calc R U . . .
C26 C 0.19356(9) 0.38539(18) 0.67155(19) 0.0296(7) Uani 1 1 d . . . . .
C27 C 0.17402(14) 0.2415(2) 0.7925(2) 0.0427(9) Uani 1 1 d . . . . .
C28 C 0.17482(15) 0.2373(2) 0.8758(3) 0.0493(10) Uani 1 1 d . . . . .
H28A H 0.165872 0.194345 0.888029 0.074 Uiso 1 1 calc R U . . .
H28B H 0.159775 0.272036 0.890829 0.074 Uiso 1 1 calc R U . . .
H28C H 0.199309 0.243002 0.901660 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1967(2) 0.1869(2) 0.7689(4) 0.0629(15) Uani 1 1 d . . . . .
H29A H 0.221188 0.191206 0.795259 0.094 Uiso 1 1 calc R U . . .
H29B H 0.196493 0.190015 0.715901 0.094 Uiso 1 1 calc R U . . .
H29C H 0.187073 0.144225 0.780244 0.094 Uiso 1 1 calc R U . . .
C30 C 0.13520(16) 0.2312(3) 0.7545(3) 0.0555(12) Uani 1 1 d . . . . .
H30A H 0.126668 0.188715 0.769381 0.083 Uiso 1 1 calc R U . . .
H30B H 0.133904 0.231889 0.701135 0.083 Uiso 1 1 calc R U . . .
H30C H 0.120329 0.266454 0.768960 0.083 Uiso 1 1 calc R U . . .
S3 S 0.19104(2) 0.39474(5) 0.57533(5) 0.03209(18) Uani 1 1 d . . . . .
O8 O 0.22405(8) 0.42236(16) 0.56242(17) 0.0403(6) Uani 1 1 d . . . . .
O9 O 0.17919(9) 0.33249(16) 0.54234(18) 0.0442(7) Uani 1 1 d . . . . .
C31 C 0.16175(11) 0.5206(2) 0.5532(2) 0.0338(7) Uani 1 1 d . . . . .
C32 C 0.15594(10) 0.4515(2) 0.5453(2) 0.0322(7) Uani 1 1 d . . . . .
C33 C 0.12390(10) 0.4248(2) 0.5118(2) 0.0344(7) Uani 1 1 d . . . . .
H33 H 0.121432 0.378409 0.509135 0.041 Uiso 1 1 calc R U . . .
C34 C 0.09479(11) 0.4646(2) 0.4816(2) 0.0374(8) Uani 1 1 d . . . . .
C35 C 0.10012(11) 0.5319(2) 0.4860(2) 0.0370(8) Uani 1 1 d . . . . .
H35 H 0.081308 0.560326 0.464999 0.044 Uiso 1 1 calc R U . . .
C36 C 0.13261(10) 0.5596(2) 0.5206(2) 0.0344(7) Uani 1 1 d . . . . .
C37 C 0.05991(11) 0.4329(2) 0.4433(3) 0.0432(9) Uani 1 1 d . . . . .
C38 C 0.04769(12) 0.3813(3) 0.4941(3) 0.0516(11) Uani 1 1 d . . . . .
H38A H 0.064162 0.343936 0.499271 0.077 Uiso 1 1 calc R U . . .
H38B H 0.023730 0.366085 0.472892 0.077 Uiso 1 1 calc R U . . .
H38C H 0.047375 0.400756 0.542407 0.077 Uiso 1 1 calc R U . . .
C39 C 0.06604(13) 0.3993(3) 0.3720(3) 0.0503(11) Uani 1 1 d . . . . .
H39A H 0.075010 0.431591 0.340351 0.075 Uiso 1 1 calc R U . . .
H39B H 0.043527 0.381012 0.346264 0.075 Uiso 1 1 calc R U . . .
H39C H 0.083471 0.363856 0.383849 0.075 Uiso 1 1 calc R U . . .
C40 C 0.03072(12) 0.4846(3) 0.4232(3) 0.0537(12) Uani 1 1 d . . . . .
H40A H 0.025574 0.505267 0.468067 0.081 Uiso 1 1 calc R U . . .
H40B H 0.009138 0.463548 0.396848 0.081 Uiso 1 1 calc R U . . .
H40C H 0.038768 0.518177 0.391727 0.081 Uiso 1 1 calc R U . . .
S4 S 0.13377(3) 0.64669(5) 0.52028(6) 0.0381(2) Uani 1 1 d . . . . .
O10 O 0.17042(9) 0.66731(16) 0.51963(16) 0.0419(6) Uani 1 1 d . . . . .
O11 O 0.10664(12) 0.6688(2) 0.4614(2) 0.0615(9) Uani 1 1 d . . . . .
O12 O 0.25215(7) 0.61953(13) 0.66784(14) 0.0310(5) Uani 1 1 d . . . . .
O13 O 0.26751(8) 0.72624(15) 0.78352(16) 0.0402(6) Uani 1 1 d . . . . .
O14 O 0.30277(8) 0.64168(15) 0.89642(16) 0.0373(6) Uani 1 1 d D . . . .
H14 H 0.3064(15) 0.615(2) 0.864(3) 0.045 Uiso 1 1 d D U . . .
O15 O 0.30217(7) 0.55590(14) 0.80399(15) 0.0341(5) Uani 1 1 d . . . . .
C41 C 0.28045(10) 0.63345(18) 0.64033(19) 0.0298(7) Uani 1 1 d . . . . .
C42 C 0.30639(10) 0.58511(18) 0.6323(2) 0.0314(7) Uani 1 1 d . . . . .
C43 C 0.33625(10) 0.59691(19) 0.6002(2) 0.0332(7) Uani 1 1 d . . . . .
H43 H 0.352657 0.562214 0.597798 0.040 Uiso 1 1 calc R U . . .
C44 C 0.34268(10) 0.65800(19) 0.5717(2) 0.0329(7) Uani 1 1 d . . . . .
C45 C 0.31803(10) 0.70759(18) 0.57903(19) 0.0318(7) Uani 1 1 d . . . . .
H45 H 0.321549 0.750204 0.560569 0.038 Uiso 1 1 calc R U . . .
C46 C 0.28832(10) 0.69639(18) 0.61279(19) 0.0304(7) Uani 1 1 d . . . . .
C47 C 0.37406(11) 0.6707(2) 0.5317(2) 0.0389(8) Uani 1 1 d . . . . .
C48 C 0.39378(14) 0.7337(3) 0.5627(3) 0.0506(10) Uani 1 1 d . . . . .
H48A H 0.401158 0.729282 0.615965 0.076 Uiso 1 1 calc R U . . .
H48B H 0.377867 0.771547 0.552062 0.076 Uiso 1 1 calc R U . . .
H48C H 0.414813 0.740114 0.539738 0.076 Uiso 1 1 calc R U . . .
C49 C 0.35944(15) 0.6818(3) 0.4503(3) 0.0548(12) Uani 1 1 d . . . . .
H49A H 0.378393 0.698853 0.425854 0.082 Uiso 1 1 calc R U . . .
H49B H 0.339887 0.713632 0.445214 0.082 Uiso 1 1 calc R U . . .
H49C H 0.350658 0.640126 0.427491 0.082 Uiso 1 1 calc R U . . .
C50 C 0.40065(13) 0.6143(3) 0.5405(3) 0.0510(11) Uani 1 1 d . . . . .
H50A H 0.388647 0.573868 0.520921 0.076 Uiso 1 1 calc R U . . .
H50B H 0.410473 0.608290 0.592685 0.076 Uiso 1 1 calc R U . . .
H50C H 0.419949 0.624434 0.513578 0.076 Uiso 1 1 calc R U . . .
S5 S 0.26210(3) 0.76584(4) 0.62435(5) 0.03203(18) Uani 1 1 d . . . . .
O16 O 0.22774(8) 0.74422(15) 0.63662(16) 0.0390(6) Uani 1 1 d . . . . .
O17 O 0.26225(8) 0.80917(14) 0.56212(16) 0.0385(6) Uani 1 1 d . . . . .
C51 C 0.28470(10) 0.77825(19) 0.7739(2) 0.0321(7) Uani 1 1 d . . . . .
C52 C 0.28492(10) 0.80643(18) 0.7026(2) 0.0322(7) Uani 1 1 d . . . . .
C53 C 0.30373(10) 0.86358(19) 0.6919(2) 0.0328(7) Uani 1 1 d . . . . .
H53 H 0.303285 0.879100 0.643276 0.039 Uiso 1 1 calc R U . . .
C54 C 0.32294(10) 0.89813(19) 0.7499(2) 0.0353(7) Uani 1 1 d . . . . .
C55 C 0.32284(11) 0.8726(2) 0.8206(2) 0.0376(8) Uani 1 1 d . . . . .
H55 H 0.335380 0.895592 0.861805 0.045 Uiso 1 1 calc R U . . .
C56 C 0.30516(10) 0.81533(19) 0.8322(2) 0.0322(7) Uani 1 1 d . . . . .
C57 C 0.34255(13) 0.9627(2) 0.7406(3) 0.0466(10) Uani 1 1 d . . . . .
C58 C 0.34258(14) 0.9771(3) 0.6588(3) 0.0549(12) Uani 1 1 d . . . . .
H58A H 0.318007 0.979174 0.632420 0.082 Uiso 1 1 calc R U . . .
H58B H 0.355329 0.942015 0.637938 0.082 Uiso 1 1 calc R U . . .
H58C H 0.354411 1.019202 0.654032 0.082 Uiso 1 1 calc R U . . .
C59 C 0.38137(14) 0.9568(3) 0.7804(3) 0.0561(12) Uani 1 1 d . . . . .
H59A H 0.394233 0.997325 0.773465 0.084 Uiso 1 1 calc R U . . .
H59B H 0.392810 0.919598 0.760174 0.084 Uiso 1 1 calc R U . . .
H59C H 0.381756 0.949647 0.832986 0.084 Uiso 1 1 calc R U . . .
C60 C 0.32428(16) 1.0199(2) 0.7738(4) 0.0613(14) Uani 1 1 d . . . . .
H60A H 0.300467 1.026759 0.745075 0.092 Uiso 1 1 calc R U . . .
H60B H 0.338420 1.059969 0.772913 0.092 Uiso 1 1 calc R U . . .
H60C H 0.322306 1.009332 0.824695 0.092 Uiso 1 1 calc R U . . .
S6 S 0.29858(2) 0.50193(4) 0.65725(5) 0.03099(18) Uani 1 1 d . . . . .
O18 O 0.30849(8) 0.45984(14) 0.59653(16) 0.0377(6) Uani 1 1 d . . . . .
C61 C 0.33346(10) 0.66282(19) 0.92997(19) 0.0329(7) Uani 1 1 d . . . . .
C62 C 0.34026(10) 0.73098(19) 0.9454(2) 0.0339(7) Uani 1 1 d . . . . .
C63 C 0.37325(12) 0.7531(2) 0.9813(2) 0.0391(8) Uani 1 1 d . . . . .
H63 H 0.376601 0.798875 0.989723 0.047 Uiso 1 1 calc R U . . .
C64 C 0.40169(11) 0.7105(2) 1.0055(2) 0.0400(8) Uani 1 1 d . . . . .
C65 C 0.39581(11) 0.6445(2) 0.9920(2) 0.0403(8) Uani 1 1 d . . . . .
H65 H 0.414515 0.614145 1.007659 0.048 Uiso 1 1 calc R U . . .
C66 C 0.36280(11) 0.6210(2) 0.9558(2) 0.0365(8) Uani 1 1 d . . . . .
C67 C 0.43707(13) 0.7388(3) 1.0464(3) 0.0507(11) Uani 1 1 d . . . . .
C68 C 0.45055(15) 0.7929(3) 0.9995(3) 0.0591(13) Uani 1 1 d . . . . .
H68A H 0.472503 0.812020 1.026662 0.089 Uiso 1 1 calc R U . . .
H68B H 0.432413 0.827241 0.988440 0.089 Uiso 1 1 calc R U . . .
H68C H 0.455277 0.773730 0.953478 0.089 Uiso 1 1 calc R U . . .
C69 C 0.43081(15) 0.7687(3) 1.1194(3) 0.0584(13) Uani 1 1 d . . . . .
H69A H 0.421337 0.734924 1.148543 0.088 Uiso 1 1 calc R U . . .
H69B H 0.413737 0.804912 1.109509 0.088 Uiso 1 1 calc R U . . .
H69C H 0.453375 0.785298 1.146789 0.088 Uiso 1 1 calc R U . . .
C70 C 0.46560(13) 0.6857(3) 1.0640(3) 0.0598(13) Uani 1 1 d . . . . .
H70A H 0.457924 0.653048 1.096977 0.090 Uiso 1 1 calc R U . . .
H70B H 0.487955 0.705818 1.087974 0.090 Uiso 1 1 calc R U . . .
H70C H 0.469203 0.664223 1.018457 0.090 Uiso 1 1 calc R U . . .
S7 S 0.35820(3) 0.53403(5) 0.94948(5) 0.0389(2) Uani 1 1 d . . . . .
O19 O 0.32296(11) 0.51658(19) 0.9636(2) 0.0543(8) Uani 1 1 d . . . . .
O20 O 0.38888(16) 0.5061(3) 0.9955(3) 0.063(2) Uani 0.780(18) 1 d . . . . .
C71 C 0.33136(10) 0.52270(18) 0.7990(2) 0.0326(7) Uani 1 1 d . . . . .
C72 C 0.36069(11) 0.5129(2) 0.8573(2) 0.0378(8) Uani 1 1 d . . . . .
C73 C 0.39145(13) 0.4806(2) 0.8459(3) 0.0472(10) Uani 1 1 d . . . . .
H73 H 0.410568 0.475830 0.885942 0.057 Uiso 1 1 calc R U . . .
C74 C 0.39515(13) 0.4548(3) 0.7772(3) 0.0468(10) Uani 1 1 d . . . . .
C75 C 0.36614(12) 0.4615(2) 0.7210(2) 0.0405(8) Uani 1 1 d . . . . .
H75 H 0.367242 0.443286 0.674142 0.049 Uiso 1 1 calc R U . . .
C76 C 0.33553(11) 0.49425(19) 0.7316(2) 0.0344(7) Uani 1 1 d . . . . .
C77 C 0.43010(15) 0.4224(3) 0.7655(3) 0.0654(15) Uani 1 1 d D U . . .
C78 C 0.4600(2) 0.4762(6) 0.7773(7) 0.086(3) Uani 0.759(14) 1 d D U P B 1
H78A H 0.453737 0.511595 0.741435 0.129 Uiso 0.759(14) 1 calc R U P B 1
H78B H 0.462267 0.494115 0.827093 0.129 Uiso 0.759(14) 1 calc R U P B 1
H78C H 0.482652 0.456484 0.770683 0.129 Uiso 0.759(14) 1 calc R U P B 1
C79 C 0.4405(3) 0.3689(5) 0.8214(5) 0.074(3) Uani 0.759(14) 1 d D U P B 1
H79A H 0.441448 0.386771 0.870884 0.111 Uiso 0.759(14) 1 calc R U P B 1
H79B H 0.422917 0.333379 0.813061 0.111 Uiso 0.759(14) 1 calc R U P B 1
H79C H 0.463965 0.351588 0.816525 0.111 Uiso 0.759(14) 1 calc R U P B 1
C80 C 0.4282(2) 0.3978(6) 0.6873(5) 0.079(3) Uani 0.759(14) 1 d D U P B 1
H80A H 0.421331 0.434010 0.652884 0.118 Uiso 0.759(14) 1 calc R U P B 1
H80B H 0.451485 0.380795 0.681090 0.118 Uiso 0.759(14) 1 calc R U P B 1
H80C H 0.410437 0.362586 0.677626 0.118 Uiso 0.759(14) 1 calc R U P B 1
C78X C 0.4467(5) 0.4605(13) 0.7111(15) 0.073(7) Uani 0.241(14) 1 d D U P B 2
H78D H 0.428810 0.468869 0.667222 0.109 Uiso 0.241(14) 1 calc R U P B 2
H78E H 0.455651 0.502422 0.732979 0.109 Uiso 0.241(14) 1 calc R U P B 2
H78F H 0.466382 0.435204 0.697560 0.109 Uiso 0.241(14) 1 calc R U P B 2
C79X C 0.4536(10) 0.405(3) 0.8361(16) 0.127(14) Uani 0.241(14) 1 d D U P B 2
H79D H 0.439877 0.380435 0.867164 0.191 Uiso 0.241(14) 1 calc R U P B 2
H79E H 0.473478 0.378341 0.826094 0.191 Uiso 0.241(14) 1 calc R U P B 2
H79F H 0.462746 0.445559 0.861513 0.191 Uiso 0.241(14) 1 calc R U P B 2
C80X C 0.4190(7) 0.3546(11) 0.726(2) 0.083(8) Uani 0.241(14) 1 d D U P B 2
H80D H 0.403474 0.362882 0.678635 0.125 Uiso 0.241(14) 1 calc R U P B 2
H80E H 0.440429 0.331308 0.717177 0.125 Uiso 0.241(14) 1 calc R U P B 2
H80F H 0.406395 0.327628 0.756833 0.125 Uiso 0.241(14) 1 calc R U P B 2
S8 S 0.30638(3) 0.79167(5) 0.92485(5) 0.0389(2) Uani 1 1 d . . . . .
O21 O 0.27312(10) 0.7638(2) 0.93426(18) 0.0512(8) Uani 1 1 d . . . . .
O22 O 0.31900(13) 0.8487(2) 0.9699(2) 0.0623(10) Uani 1 1 d . . . . .
O23 O 0.23638(12) 0.6595(3) 0.9696(2) 0.0697(11) Uani 1 1 d . . . . .
C81 C 0.2185(2) 0.7011(5) 1.0136(4) 0.080(2) Uani 1 1 d . . . . .
H81A H 0.197330 0.721410 0.983317 0.096 Uiso 1 1 calc R U . . .
H81B H 0.234566 0.736450 1.036237 0.096 Uiso 1 1 calc R U . . .
C82 C 0.2073(3) 0.6562(6) 1.0739(6) 0.108(3) Uani 1 1 d . . . . .
H82A H 0.213150 0.677316 1.122731 0.129 Uiso 1 1 calc R U . . .
H82B H 0.181396 0.647364 1.063129 0.129 Uiso 1 1 calc R U . . .
C83 C 0.2286(2) 0.5921(5) 1.0718(5) 0.092(3) Uani 1 1 d . . . . .
H83A H 0.241815 0.580832 1.121137 0.111 Uiso 1 1 calc R U . . .
H83B H 0.212747 0.555090 1.053103 0.111 Uiso 1 1 calc R U . . .
C84 C 0.25362(18) 0.6087(3) 1.0195(3) 0.0665(15) Uani 1 1 d . . . . .
H84A H 0.276517 0.625160 1.047095 0.080 Uiso 1 1 calc R U . . .
H84B H 0.258366 0.569240 0.991527 0.080 Uiso 1 1 calc R U . . .
O24 O 0.31759(18) 0.3646(3) 0.9604(4) 0.0965(17) Uani 1 1 d D U . . .
C85 C 0.3547(3) 0.3505(5) 0.9998(7) 0.128(4) Uani 1 1 d D U . . .
H85A H 0.354631 0.337088 1.051227 0.153 Uiso 1 1 calc R U . . .
H85B H 0.370183 0.389535 0.999640 0.153 Uiso 1 1 calc R U . . .
C86 C 0.3672(4) 0.2944(9) 0.9559(8) 0.167(6) Uani 1 1 d D U . . .
H86A H 0.393383 0.294617 0.959709 0.201 Uiso 1 1 calc R U . . .
H86B H 0.359556 0.251272 0.972443 0.201 Uiso 1 1 calc R U . . .
C87 C 0.3493(3) 0.3096(9) 0.8808(8) 0.140(4) Uani 1 1 d D U . . .
H87A H 0.364793 0.337250 0.855636 0.168 Uiso 1 1 calc R U . . .
H87B H 0.343818 0.268549 0.852339 0.168 Uiso 1 1 calc R U . . .
C88 C 0.3166(3) 0.3445(5) 0.8865(5) 0.095(2) Uani 1 1 d D U . . .
H88A H 0.314111 0.383444 0.853876 0.114 Uiso 1 1 calc R U . . .
H88B H 0.295844 0.315466 0.870861 0.114 Uiso 1 1 calc R U . . .
O25 O 0.2938(2) 0.4427(5) 1.0826(4) 0.078(3) Uani 0.730(16) 1 d D U P C 1
C89 C 0.2727(3) 0.3920(9) 1.1120(5) 0.100(5) Uani 0.730(16) 1 d D U P C 1
H89A H 0.247145 0.396599 1.091148 0.120 Uiso 0.730(16) 1 calc R U P C 1
H89B H 0.280723 0.347486 1.100659 0.120 Uiso 0.730(16) 1 calc R U P C 1
C90 C 0.2790(2) 0.4034(6) 1.1916(4) 0.097(3) Uani 1 1 d D U . . .
H90A H 0.275458 0.362767 1.218825 0.116 Uiso 0.730(16) 1 calc R U P C 1
H90B H 0.263274 0.438338 1.205025 0.116 Uiso 0.730(16) 1 calc R U P C 1
H90C H 0.277438 0.355638 1.181508 0.116 Uiso 0.270(16) 1 calc R U P C 2
H90D H 0.267958 0.412424 1.235203 0.116 Uiso 0.270(16) 1 calc R U P C 2
C91 C 0.3170(2) 0.4244(5) 1.2060(4) 0.089(2) Uani 1 1 d D U . . .
H91A H 0.333130 0.386065 1.207990 0.107 Uiso 1 1 calc R U . . .
H91B H 0.322693 0.449030 1.252755 0.107 Uiso 1 1 calc R U . . .
C92 C 0.3200(3) 0.4681(6) 1.1410(4) 0.105(3) Uani 1 1 d D U . . .
H92A H 0.314890 0.514410 1.151703 0.126 Uiso 0.730(16) 1 calc R U P C 1
H92B H 0.344117 0.465338 1.128326 0.126 Uiso 0.730(16) 1 calc R U P C 1
H92C H 0.332269 0.509395 1.158699 0.126 Uiso 0.270(16) 1 calc R U P C 2
H92D H 0.334418 0.445644 1.108782 0.126 Uiso 0.270(16) 1 calc R U P C 2
O25X O 0.2840(5) 0.4836(16) 1.0981(13) 0.105(5) Uani 0.270(16) 1 d D U P C 2
C89X C 0.2603(6) 0.4398(17) 1.1282(15) 0.089(6) Uani 0.270(16) 1 d D U P C 2
H89C H 0.249633 0.408400 1.089741 0.107 Uiso 0.270(16) 1 calc R U P C 2
H89D H 0.240830 0.465713 1.143168 0.107 Uiso 0.270(16) 1 calc R U P C 2
Na1 Na 0.27373(4) 0.38786(8) 0.51211(9) 0.0356(3) Uani 1 1 d . . . . .
O26 O 0.28754(16) 0.3051(2) 0.6029(3) 0.0794(13) Uani 1 1 d D U . . .
C93 C 0.2938(3) 0.3192(4) 0.6808(4) 0.086(2) Uani 1 1 d D U . . .
H93A H 0.279215 0.357088 0.691105 0.103 Uiso 1 1 calc R U . . .
H93B H 0.319203 0.330057 0.697799 0.103 Uiso 1 1 calc R U . . .
C94 C 0.2840(4) 0.2600(5) 0.7189(6) 0.122(4) Uani 1 1 d D U . . .
H94A H 0.260187 0.264875 0.732488 0.147 Uiso 1 1 calc R U . . .
H94B H 0.301644 0.251046 0.763834 0.147 Uiso 1 1 calc R U . . .
C95 C 0.2842(5) 0.2069(5) 0.6634(6) 0.150(6) Uani 1 1 d D U . . .
H95A H 0.308414 0.188891 0.665161 0.180 Uiso 1 1 calc R U . . .
H95B H 0.267880 0.170757 0.671181 0.180 Uiso 1 1 calc R U . . .
C96 C 0.2718(3) 0.2408(3) 0.5938(4) 0.099(3) Uani 1 1 d D U . . .
H96A H 0.279595 0.217233 0.552535 0.118 Uiso 1 1 calc R U . . .
H96B H 0.245468 0.243885 0.584010 0.118 Uiso 1 1 calc R U . . .
O27 O 0.32816(11) 0.3749(3) 0.4645(3) 0.0723(12) Uani 1 1 d D U . . .
C97 C 0.33902(19) 0.3362(3) 0.4082(5) 0.0752(17) Uani 1 1 d D U . . .
H97A H 0.323543 0.345157 0.360486 0.090 Uiso 1 1 calc R U . . .
H97B H 0.337436 0.288906 0.419569 0.090 Uiso 1 1 calc R U . . .
C98 C 0.3767(2) 0.3547(4) 0.4050(6) 0.095(2) Uani 1 1 d D U . . .
H98A H 0.388352 0.323297 0.375857 0.114 Uiso 0.666(15) 1 calc R U P D 1
H98B H 0.378906 0.400038 0.387018 0.114 Uiso 0.666(15) 1 calc R U P D 1
H98C H 0.378283 0.378190 0.358808 0.114 Uiso 0.334(15) 1 calc R U P D 2
H98D H 0.392145 0.315346 0.408806 0.114 Uiso 0.334(15) 1 calc R U P D 2
C99 C 0.3894(3) 0.3481(7) 0.4857(7) 0.086(3) Uani 0.666(15) 1 d D U P D 1
H99A H 0.395700 0.301899 0.498668 0.104 Uiso 0.666(15) 1 calc R U P D 1
H99B H 0.410592 0.375985 0.501457 0.104 Uiso 0.666(15) 1 calc R U P D 1
C100 C 0.3593(3) 0.3700(10) 0.5214(7) 0.106(5) Uani 0.666(15) 1 d D U P D 1
H10X H 0.355187 0.337940 0.559237 0.128 Uiso 0.666(15) 1 calc R U P D 1
H10Y H 0.364782 0.413249 0.545270 0.128 Uiso 0.666(15) 1 calc R U P D 1
C99X C 0.3869(5) 0.3998(16) 0.4719(16) 0.109(8) Uani 0.334(15) 1 d D U P D 2
H99C H 0.393594 0.374491 0.517974 0.131 Uiso 0.334(15) 1 calc R U P D 2
H99D H 0.406505 0.430113 0.465815 0.131 Uiso 0.334(15) 1 calc R U P D 2
C10X C 0.3527(4) 0.4348(8) 0.4690(12) 0.066(5) Uani 0.334(15) 1 d D U P D 2
H10N H 0.347048 0.463138 0.425003 0.080 Uiso 0.334(15) 1 calc R U P D 2
H10O H 0.352208 0.461152 0.513782 0.080 Uiso 0.334(15) 1 calc R U P D 2
O28 O 0.25193(10) 0.47206(16) 0.42457(19) 0.0499(7) Uani 1 1 d D . . . .
C101 C 0.24856(16) 0.5375(2) 0.4515(3) 0.0546(12) Uani 1 1 d D . . . .
H10D H 0.250179 0.537377 0.505546 0.066 Uiso 1 1 calc R U . . .
H10E H 0.225487 0.557078 0.428932 0.066 Uiso 1 1 calc R U . . .
C102 C 0.2789(2) 0.5754(3) 0.4300(4) 0.0731(17) Uani 1 1 d D . . . .
H10F H 0.301223 0.568182 0.465304 0.088 Uiso 1 1 calc R U . . .
H10G H 0.273669 0.623015 0.426328 0.088 Uiso 1 1 calc R U . . .
C103 C 0.2810(2) 0.5461(4) 0.3557(4) 0.085(2) Uani 1 1 d D . . . .
H10H H 0.305704 0.547256 0.346159 0.103 Uiso 1 1 calc R U . . .
H10I H 0.265460 0.570408 0.316165 0.103 Uiso 1 1 calc R U . . .
C104 C 0.26830(18) 0.4757(3) 0.3599(3) 0.0604(13) Uani 1 1 d D . . . .
H10J H 0.250861 0.464479 0.315424 0.072 Uiso 1 1 calc R U . . .
H10K H 0.288591 0.444847 0.363881 0.072 Uiso 1 1 calc R U . . .
O29 O 0.05631(12) 0.4461(3) 0.6716(3) 0.0774(13) Uani 1 1 d D . . . .
C105 C 0.0687(3) 0.5140(4) 0.6769(5) 0.092(3) Uani 1 1 d D . . . .
H10P H 0.056579 0.540280 0.710300 0.111 Uiso 1 1 calc R U . . .
H10Q H 0.065665 0.535518 0.628206 0.111 Uiso 1 1 calc R U . . .
C106 C 0.1108(2) 0.5021(5) 0.7113(4) 0.089(3) Uani 1 1 d D . . . .
H10R H 0.125450 0.502351 0.672125 0.106 Uiso 1 1 calc R U . . .
H10S H 0.119652 0.536497 0.747784 0.106 Uiso 1 1 calc R U . . .
C107 C 0.1115(2) 0.4389(4) 0.7455(6) 0.092(2) Uani 1 1 d D . . . .
H10T H 0.135029 0.417623 0.747936 0.111 Uiso 1 1 calc R U . . .
H10U H 0.105864 0.442116 0.795604 0.111 Uiso 1 1 calc R U . . .
C108 C 0.0853(2) 0.4053(5) 0.6989(4) 0.089(2) Uani 1 1 d D . . . .
H10V H 0.076957 0.367964 0.725725 0.107 Uiso 1 1 calc R U . . .
H10W H 0.095465 0.387224 0.657281 0.107 Uiso 1 1 calc R U . . .
O30 O 0.44091(14) 0.7275(3) 0.8216(4) 0.0847(15) Uani 1 1 d D . . . .
C109 C 0.4069(2) 0.7596(4) 0.7929(4) 0.0772(18) Uani 1 1 d D . . . .
H10L H 0.408927 0.786922 0.749497 0.093 Uiso 1 1 calc R U . . .
H10M H 0.399190 0.787794 0.830823 0.093 Uiso 1 1 calc R U . . .
C110 C 0.38029(16) 0.7026(4) 0.7714(3) 0.0659(16) Uani 1 1 d D . . . .
H11A H 0.365890 0.694691 0.810233 0.079 Uiso 1 1 calc R U . . .
H11B H 0.364153 0.712132 0.724618 0.079 Uiso 1 1 calc R U . . .
C111 C 0.40325(17) 0.6462(3) 0.7637(3) 0.0613(13) Uani 1 1 d D . . . .
H11C H 0.391773 0.604450 0.774221 0.074 Uiso 1 1 calc R U . . .
H11D H 0.409087 0.644067 0.713582 0.074 Uiso 1 1 calc R U . . .
C112 C 0.4350(2) 0.6591(4) 0.8183(4) 0.0738(17) Uani 1 1 d D . . . .
H11E H 0.431587 0.642536 0.866991 0.089 Uiso 1 1 calc R U . . .
H11F H 0.455809 0.636400 0.804441 0.089 Uiso 1 1 calc R U . . .
O31 O 0.0208(5) 0.2651(7) 0.6526(11) 0.238(7) Uani 1 1 d D U . . .
C113 C -0.0061(4) 0.2330(8) 0.6809(13) 0.178(7) Uani 1 1 d D U . . .
H11G H -0.029616 0.242013 0.650699 0.213 Uiso 1 1 calc R U . . .
H11H H -0.006403 0.247124 0.732048 0.213 Uiso 1 1 calc R U . . .
C114 C 0.0030(6) 0.1624(9) 0.6782(15) 0.214(9) Uani 1 1 d D U . . .
H11I H -0.017946 0.136457 0.655407 0.257 Uiso 1 1 calc R U . . .
H11J H 0.011708 0.145144 0.728206 0.257 Uiso 1 1 calc R U . . .
C115 C 0.0318(8) 0.1597(9) 0.6323(18) 0.257(11) Uani 1 1 d D U . . .
H11K H 0.054005 0.142240 0.661572 0.309 Uiso 1 1 calc R U . . .
H11L H 0.024525 0.130669 0.589373 0.309 Uiso 1 1 calc R U . . .
C116 C 0.0372(5) 0.2241(9) 0.6088(12) 0.182(7) Uani 1 1 d D U . . .
H11M H 0.062983 0.233973 0.615032 0.219 Uiso 1 1 calc R U . . .
H11N H 0.026590 0.229641 0.556408 0.219 Uiso 1 1 calc R U . . .
O32 O 0.4751(2) 1.0001(5) 0.8765(5) 0.127(2) Uani 1 1 d D U . . .
C117 C 0.4693(3) 0.9341(5) 0.8988(5) 0.103(3) Uani 1 1 d D U . . .
H11O H 0.444298 0.928433 0.905588 0.124 Uiso 1 1 calc R U . . .
H11P H 0.485064 0.924028 0.945931 0.124 Uiso 1 1 calc R U . . .
C118 C 0.4774(2) 0.8887(4) 0.8390(5) 0.089(2) Uani 1 1 d D U . . .
H11Q H 0.488087 0.846888 0.859601 0.107 Uiso 1 1 calc R U . . .
H11R H 0.455841 0.879120 0.802483 0.107 Uiso 1 1 calc R U . . .
C119 C 0.5038(2) 0.9292(4) 0.8061(4) 0.0798(18) Uani 1 1 d D U . . .
H11S H 0.527979 0.925645 0.835547 0.096 Uiso 1 1 calc R U . . .
H11T H 0.504479 0.915460 0.754960 0.096 Uiso 1 1 calc R U . . .
C120 C 0.4894(2) 0.9973(4) 0.8086(5) 0.0832(19) Uani 1 1 d D U . . .
H12A H 0.508535 1.030251 0.808966 0.100 Uiso 1 1 calc R U . . .
H12B H 0.470513 1.005669 0.765693 0.100 Uiso 1 1 calc R U . . .
O33 O 0.0806(3) 0.6410(7) 0.2858(7) 0.177(4) Uani 1 1 d D U . . .
C121 C 0.0637(5) 0.6534(11) 0.2105(9) 0.181(7) Uani 1 1 d D U . . .
H12C H 0.047145 0.691071 0.206901 0.217 Uiso 1 1 calc R U . . .
H12D H 0.050910 0.614136 0.187889 0.217 Uiso 1 1 calc R U . . .
C122 C 0.0958(5) 0.6686(11) 0.1765(9) 0.173(6) Uani 1 1 d D U . . .
H12E H 0.106472 0.627842 0.160818 0.208 Uiso 1 1 calc R U . . .
H12F H 0.089401 0.697808 0.133407 0.208 Uiso 1 1 calc R U . . .
C123 C 0.1193(5) 0.7000(13) 0.2320(8) 0.188(8) Uani 1 1 d D U . . .
H12G H 0.116291 0.748182 0.227215 0.225 Uiso 1 1 calc R U . . .
H12H H 0.144093 0.688983 0.227648 0.225 Uiso 1 1 calc R U . . .
C124 C 0.1123(5) 0.6793(11) 0.3007(8) 0.173(7) Uani 1 1 d D U . . .
H12I H 0.108891 0.717708 0.331594 0.208 Uiso 1 1 calc R U . . .
H12J H 0.132279 0.652634 0.326591 0.208 Uiso 1 1 calc R U . . .
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'
Na Na 0.0362 0.0249 '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
O1 Li1 O12 100.4(4) . . ?
O1 Li1 O4 97.6(4) . . ?
O12 Li1 O4 96.2(3) . . ?
O1 Li1 O10 96.2(3) . . ?
O12 Li1 O10 160.7(4) . . ?
O4 Li1 O10 91.4(3) . . ?
O1 Li1 O16 82.2(3) . . ?
O12 Li1 O16 77.8(3) . . ?
O4 Li1 O16 173.8(4) . . ?
O10 Li1 O16 94.8(3) . . ?
O1 Li1 S4 76.6(2) . . ?
O12 Li1 S4 171.3(4) . . ?
O4 Li1 S4 76.3(2) . . ?
O10 Li1 S4 26.76(14) . . ?
O16 Li1 S4 109.6(3) . . ?
Li2 Li1 S4 122.5(3) . . ?
O13 Li2 O1 175.5(5) . . ?
O13 Li2 O2 91.2(3) . . ?
O1 Li2 O2 93.3(3) . . ?
O13 Li2 O5 91.0(3) . . ?
O1 Li2 O5 89.0(3) . . ?
O2 Li2 O5 84.6(3) . . ?
O13 Li2 O16 90.2(3) . . ?
O1 Li2 O16 85.6(3) . . ?
O2 Li2 O16 164.3(4) . . ?
O5 Li2 O16 111.0(4) . . ?
O13 Li2 O12 92.3(3) . . ?
O1 Li2 O12 88.3(3) . . ?
O2 Li2 O12 87.8(3) . . ?
O5 Li2 O12 171.7(4) . . ?
O16 Li2 O12 76.5(3) . . ?
O12 Li3 O2 102.2(3) . . ?
O12 Li3 O3 100.1(3) . . ?
O2 Li3 O3 105.6(3) . . ?
O12 Li3 O15 106.6(3) . . ?
O2 Li3 O15 106.9(3) . . ?
O3 Li3 O15 132.0(4) . . ?
O12 Li3 S2 167.4(4) . . ?
O2 Li3 S2 73.9(2) . . ?
O3 Li3 S2 70.2(2) . . ?
O15 Li3 S2 86.0(2) . . ?
O12 Li3 S6 72.2(2) . . ?
O2 Li3 S6 170.4(3) . . ?
O3 Li3 S6 83.3(2) . . ?
O15 Li3 S6 68.3(2) . . ?
S2 Li3 S6 113.2(2) . . ?
O13 Li4 O14 92.9(4) . . ?
O13 Li4 O21 91.7(3) . . ?
O14 Li4 O21 91.7(3) . . ?
O13 Li4 O2 91.9(4) . . ?
O14 Li4 O2 102.7(4) . . ?
O21 Li4 O2 165.0(5) . . ?
O13 Li4 O23 166.9(5) . . ?
O14 Li4 O23 98.0(4) . . ?
O21 Li4 O23 80.7(4) . . ?
O2 Li4 O23 92.8(4) . . ?
O13 Li4 S8 74.2(3) . . ?
O14 Li4 S8 74.8(3) . . ?
O21 Li4 S8 25.40(15) . . ?
O2 Li4 S8 165.5(4) . . ?
O23 Li4 S8 101.7(3) . . ?
O25 Li5 O24 109.0(8) . . ?
O25 Li5 O7 109.0(6) . . ?
O24 Li5 O7 110.7(6) . . ?
O25 Li5 O19 105.6(6) . . ?
O24 Li5 O19 106.1(6) . . ?
O7 Li5 O19 116.2(7) . . ?
O24 Li5 O25X 131.3(9) . . ?
O7 Li5 O25X 98.7(7) . . ?
O19 Li5 O25X 93.7(8) . . ?
O25 Li5 S2 129.3(6) . . ?
O24 Li5 S2 110.5(5) . . ?
O7 Li5 S2 25.9(2) . . ?
O19 Li5 S2 92.6(5) . . ?
O25X Li5 S2 112.5(7) . . ?
C1 O1 Li1 130.1(3) . . ?
C1 O1 Li2 133.6(4) . . ?
Li1 O1 Li2 83.5(3) . . ?
C11 O2 Li3 124.0(3) . . ?
C11 O2 Li4 115.7(3) . . ?
Li3 O2 Li4 114.1(4) . . ?
C11 O2 Li2 124.7(3) . . ?
Li3 O2 Li2 87.2(3) . . ?
Li4 O2 Li2 80.4(3) . . ?
C21 O3 Li3 135.4(3) . . ?
C21 O3 H3 112.3 . . ?
Li3 O3 H3 112.3 . . ?
C31 O4 Li1 129.9(3) . . ?
O1 C1 C2 124.5(4) . . ?
O1 C1 C6 121.9(4) . . ?
C2 C1 C6 113.6(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 S4 117.6(3) . . ?
C1 C2 S4 120.8(3) . . ?
C4 C3 C2 123.4(5) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 116.0(5) . . ?
C3 C4 C7 120.9(5) . . ?
C5 C4 C7 123.0(5) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 122.8(4) . . ?
C5 C6 S1 119.2(4) . . ?
C1 C6 S1 117.8(3) . . ?
C10 C7 C8 110.9(10) . . ?
C10 C7 C4 112.6(6) . . ?
C8 C7 C4 109.8(6) . . ?
C10 C7 C9 109.7(11) . . ?
C8 C7 C9 106.0(8) . . ?
C4 C7 C9 107.6(7) . . ?
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 116.8(2) . . ?
O6 S1 C6 106.6(2) . . ?
O5 S1 C6 110.0(2) . . ?
O6 S1 C12 107.9(2) . . ?
O5 S1 C12 110.0(2) . . ?
C6 S1 C12 104.8(2) . . ?
S1 O5 Li2 116.9(3) . . ?
O2 C11 C16 121.8(4) . . ?
O2 C11 C12 125.9(4) . . ?
C16 C11 C12 112.2(3) . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 S1 114.4(3) . . ?
C11 C12 S1 122.7(3) . . ?
C12 C13 C14 123.2(4) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 116.2(4) . . ?
C13 C14 C17 120.7(4) . . ?
C15 C14 C17 123.2(4) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 124.7(4) . . ?
C15 C16 S2 118.5(3) . . ?
C11 C16 S2 116.6(3) . . ?
C20X C17 C14 115.7(8) . . ?
C18 C17 C14 114.5(5) . . ?
C18 C17 C20 110.9(6) . . ?
C14 C17 C20 110.7(4) . . ?
C20X C17 C19X 116.7(11) . . ?
C14 C17 C19X 107.9(7) . . ?
C18 C17 C19 107.6(5) . . ?
C14 C17 C19 108.6(5) . . ?
C20 C17 C19 104.1(6) . . ?
C20X C17 C18X 108.6(13) . . ?
C14 C17 C18X 105.2(6) . . ?
C19X C17 C18X 101.1(10) . . ?
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 . . ?
C17 C18X H18D 109.5 . . ?
C17 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C17 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C17 C19X H19D 109.5 . . ?
C17 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C17 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C17 C20X H20D 109.5 . . ?
C17 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C17 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
O7 S2 C22 105.64(18) . . ?
O7 S2 C16 106.81(18) . . ?
C22 S2 C16 99.53(17) . . ?
O7 S2 Li3 151.5(2) . . ?
C22 S2 Li3 95.30(19) . . ?
C16 S2 Li3 88.06(19) . . ?
C22 S2 Li5 122.6(3) . . ?
C16 S2 Li5 125.7(3) . . ?
Li3 S2 Li5 117.1(2) . . ?
S2 O7 Li5 119.4(4) . . ?
O3 C21 C22 119.4(3) . . ?
O3 C21 C26 125.3(3) . . ?
C22 C21 C26 115.3(3) . . ?
C23 C22 C21 123.9(3) . . ?
C23 C22 S2 120.8(3) . . ?
C21 C22 S2 115.2(3) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 C27 123.2(4) . . ?
C25 C24 C27 118.6(4) . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 S3 116.5(3) . . ?
C21 C26 S3 122.2(3) . . ?
C29 C27 C28 109.5(4) . . ?
C29 C27 C30 108.7(5) . . ?
C28 C27 C30 107.4(4) . . ?
C29 C27 C24 110.7(4) . . ?
C28 C27 C24 111.3(4) . . ?
C30 C27 C24 109.1(4) . . ?
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 . . ?
O8 S3 O9 119.50(19) . . ?
O8 S3 C26 108.18(17) . . ?
O9 S3 C26 106.71(19) . . ?
O8 S3 C32 109.13(19) . . ?
O9 S3 C32 105.90(19) . . ?
C26 S3 C32 106.76(17) . . ?
S3 O8 Na1 137.47(19) . . ?
O4 C31 C36 123.1(4) . . ?
O4 C31 C32 122.5(4) . . ?
C36 C31 C32 114.4(4) . . ?
C33 C32 C31 122.9(4) . . ?
C33 C32 S3 116.3(3) . . ?
C31 C32 S3 120.8(3) . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 116.6(4) . . ?
C35 C34 C37 123.2(4) . . ?
C33 C34 C37 120.1(4) . . ?
C34 C35 C36 122.0(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 122.2(4) . . ?
C35 C36 S4 114.7(3) . . ?
C31 C36 S4 123.0(3) . . ?
C40 C37 C38 109.5(4) . . ?
C40 C37 C34 111.1(4) . . ?
C38 C37 C34 109.7(4) . . ?
C40 C37 C39 108.1(4) . . ?
C38 C37 C39 109.1(4) . . ?
C34 C37 C39 109.5(4) . . ?
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 117.9(2) . . ?
O11 S4 C2 106.7(2) . . ?
O10 S4 C2 109.70(19) . . ?
O11 S4 C36 107.5(2) . . ?
O10 S4 C36 108.13(19) . . ?
C2 S4 C36 106.35(19) . . ?
O11 S4 Li1 155.6(2) . . ?
C2 S4 Li1 86.4(2) . . ?
C36 S4 Li1 87.7(2) . . ?
S4 O10 Li1 115.5(3) . . ?
C41 O12 Li3 124.6(3) . . ?
C41 O12 Li1 116.4(3) . . ?
Li3 O12 Li1 116.8(3) . . ?
C41 O12 Li2 125.9(3) . . ?
Li3 O12 Li2 82.8(3) . . ?
Li1 O12 Li2 74.3(3) . . ?
C51 O13 Li2 133.5(3) . . ?
C51 O13 Li4 132.2(4) . . ?
Li2 O13 Li4 85.7(3) . . ?
C61 O14 Li4 132.0(4) . . ?
C61 O14 H14 108(4) . . ?
Li4 O14 H14 112(4) . . ?
C71 O15 Li3 138.5(3) . . ?
O12 C41 C42 122.0(3) . . ?
O12 C41 C46 125.0(3) . . ?
C42 C41 C46 112.9(3) . . ?
C43 C42 C41 124.1(3) . . ?
C43 C42 S6 117.2(3) . . ?
C41 C42 S6 118.4(3) . . ?
C44 C43 C42 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 116.2(3) . . ?
C43 C44 C47 122.5(4) . . ?
C45 C44 C47 121.3(3) . . ?
C44 C45 C46 122.2(3) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 122.7(3) . . ?
C45 C46 S5 116.2(3) . . ?
C41 C46 S5 121.0(3) . . ?
C50 C47 C49 109.9(4) . . ?
C50 C47 C44 112.6(4) . . ?
C49 C47 C44 108.5(4) . . ?
C50 C47 C48 108.2(4) . . ?
C49 C47 C48 108.2(4) . . ?
C44 C47 C48 109.4(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O16 S5 O17 116.14(18) . . ?
O16 S5 C52 110.41(18) . . ?
O17 S5 C52 107.28(18) . . ?
O16 S5 C46 109.01(18) . . ?
O17 S5 C46 108.07(18) . . ?
C52 S5 C46 105.37(17) . . ?
S5 O16 Li2 119.8(3) . . ?
S5 O16 Li1 122.2(2) . . ?
Li2 O16 Li1 69.3(3) . . ?
S5 O17 Na1 141.6(2) . 4_556 ?
O13 C51 C56 124.1(3) . . ?
O13 C51 C52 123.0(3) . . ?
C56 C51 C52 113.0(3) . . ?
C53 C52 C51 123.1(3) . . ?
C53 C52 S5 117.8(3) . . ?
C51 C52 S5 119.0(3) . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 116.5(4) . . ?
C53 C54 C57 123.5(4) . . ?
C55 C54 C57 120.0(4) . . ?
C56 C55 C54 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C51 123.1(3) . . ?
C55 C56 S8 116.6(3) . . ?
C51 C56 S8 120.2(3) . . ?
C54 C57 C60 109.8(4) . . ?
C54 C57 C58 110.8(4) . . ?
C60 C57 C58 109.0(4) . . ?
C54 C57 C59 109.0(4) . . ?
C60 C57 C59 109.5(5) . . ?
C58 C57 C59 108.6(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O18 S6 C42 105.65(17) . . ?
O18 S6 C76 104.74(18) . . ?
C42 S6 C76 97.79(17) . . ?
O18 S6 Li3 157.31(18) . . ?
C42 S6 Li3 84.40(18) . . ?
C76 S6 Li3 93.69(19) . . ?
S6 O18 Na1 130.94(18) . . ?
O14 C61 C66 123.7(4) . . ?
O14 C61 C62 122.2(4) . . ?
C66 C61 C62 114.1(4) . . ?
C63 C62 C61 121.7(4) . . ?
C63 C62 S8 116.2(3) . . ?
C61 C62 S8 122.0(3) . . ?
C62 C63 C64 122.6(4) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
C65 C64 C63 116.9(4) . . ?
C65 C64 C67 123.7(4) . . ?
C63 C64 C67 119.3(4) . . ?
C64 C65 C66 121.5(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 123.1(4) . . ?
C65 C66 S7 116.1(3) . . ?
C61 C66 S7 120.6(3) . . ?
C70 C67 C69 107.8(5) . . ?
C70 C67 C64 111.8(5) . . ?
C69 C67 C64 108.8(4) . . ?
C70 C67 C68 109.2(5) . . ?
C69 C67 C68 109.2(5) . . ?
C64 C67 C68 109.9(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O20 S7 O19 118.7(3) . . ?
O20 S7 C72 107.3(3) . . ?
O19 S7 C72 108.5(2) . . ?
O20 S7 C66 107.0(3) . . ?
O19 S7 C66 108.3(2) . . ?
C72 S7 C66 106.45(19) . . ?
S7 O19 Li5 142.8(5) . . ?
O15 C71 C76 119.9(3) . . ?
O15 C71 C72 125.5(4) . . ?
C76 C71 C72 114.6(4) . . ?
C73 C72 C71 121.5(4) . . ?
C73 C72 S7 116.6(3) . . ?
C71 C72 S7 121.7(3) . . ?
C72 C73 C74 122.2(4) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C75 C74 C73 116.6(4) . . ?
C75 C74 C77 122.5(4) . . ?
C73 C74 C77 120.9(4) . . ?
C74 C75 C76 121.6(4) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C71 123.4(4) . . ?
C75 C76 S6 120.1(3) . . ?
C71 C76 S6 116.6(3) . . ?
C79X C77 C78X 117(2) . . ?
C79 C77 C80 112.1(7) . . ?
C79X C77 C74 112.5(16) . . ?
C78X C77 C74 110.5(10) . . ?
C79 C77 C74 110.3(6) . . ?
C80 C77 C74 112.0(5) . . ?
C79 C77 C78 108.1(7) . . ?
C80 C77 C78 106.0(8) . . ?
C74 C77 C78 108.0(6) . . ?
C79X C77 C80X 106(2) . . ?
C78X C77 C80X 104.4(17) . . ?
C74 C77 C80X 105.7(10) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C78X H78D 109.5 . . ?
C77 C78X H78E 109.5 . . ?
H78D C78X H78E 109.5 . . ?
C77 C78X H78F 109.5 . . ?
H78D C78X H78F 109.5 . . ?
H78E C78X H78F 109.5 . . ?
C77 C79X H79D 109.5 . . ?
C77 C79X H79E 109.5 . . ?
H79D C79X H79E 109.5 . . ?
C77 C79X H79F 109.5 . . ?
H79D C79X H79F 109.5 . . ?
H79E C79X H79F 109.5 . . ?
C77 C80X H80D 109.5 . . ?
C77 C80X H80E 109.5 . . ?
H80D C80X H80E 109.5 . . ?
C77 C80X H80F 109.5 . . ?
H80D C80X H80F 109.5 . . ?
H80E C80X H80F 109.5 . . ?
O21 S8 O22 117.3(3) . . ?
O21 S8 C56 110.55(19) . . ?
O22 S8 C56 106.6(2) . . ?
O21 S8 C62 109.0(2) . . ?
O22 S8 C62 105.9(2) . . ?
C56 S8 C62 106.92(18) . . ?
O22 S8 Li4 154.6(3) . . ?
C56 S8 Li4 88.6(2) . . ?
C62 S8 Li4 88.1(2) . . ?
S8 O21 Li4 117.2(3) . . ?
C81 O23 C84 105.5(5) . . ?
C81 O23 Li4 127.7(6) . . ?
C84 O23 Li4 121.3(4) . . ?
O23 C81 C82 106.2(7) . . ?
O23 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
O23 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C83 C82 C81 105.5(7) . . ?
C83 C82 H82A 110.6 . . ?
C81 C82 H82A 110.6 . . ?
C83 C82 H82B 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 102.8(8) . . ?
C84 C83 H83A 111.2 . . ?
C82 C83 H83A 111.2 . . ?
C84 C83 H83B 111.2 . . ?
C82 C83 H83B 111.2 . . ?
H83A C83 H83B 109.1 . . ?
O23 C84 C83 107.2(6) . . ?
O23 C84 H84A 110.3 . . ?
C83 C84 H84A 110.3 . . ?
O23 C84 H84B 110.3 . . ?
C83 C84 H84B 110.3 . . ?
H84A C84 H84B 108.5 . . ?
C88 O24 C85 106.1(8) . . ?
C88 O24 Li5 121.6(6) . . ?
C85 O24 Li5 120.0(7) . . ?
O24 C85 C86 103.9(9) . . ?
O24 C85 H85A 111.0 . . ?
C86 C85 H85A 111.0 . . ?
O24 C85 H85B 111.0 . . ?
C86 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C87 C86 C85 102.0(10) . . ?
C87 C86 H86A 111.4 . . ?
C85 C86 H86A 111.4 . . ?
C87 C86 H86B 111.4 . . ?
C85 C86 H86B 111.4 . . ?
H86A C86 H86B 109.2 . . ?
C88 C87 C86 107.4(10) . . ?
C88 C87 H87A 110.2 . . ?
C86 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
C86 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
O24 C88 C87 109.2(9) . . ?
O24 C88 H88A 109.8 . . ?
C87 C88 H88A 109.8 . . ?
O24 C88 H88B 109.8 . . ?
C87 C88 H88B 109.8 . . ?
H88A C88 H88B 108.3 . . ?
C92 O25 C89 109.2(6) . . ?
C92 O25 Li5 130.1(6) . . ?
C89 O25 Li5 116.5(7) . . ?
C90 C89 O25 104.7(8) . . ?
C90 C89 H89A 110.8 . . ?
O25 C89 H89A 110.8 . . ?
C90 C89 H89B 110.8 . . ?
O25 C89 H89B 110.8 . . ?
H89A C89 H89B 108.9 . . ?
C89X C90 C91 108.8(10) . . ?
C89 C90 C91 102.1(7) . . ?
C89 C90 H90A 111.3 . . ?
C91 C90 H90A 111.3 . . ?
C89 C90 H90B 111.3 . . ?
C91 C90 H90B 111.3 . . ?
H90A C90 H90B 109.2 . . ?
C89X C90 H90C 109.9 . . ?
C91 C90 H90C 109.9 . . ?
C89X C90 H90D 109.9 . . ?
C91 C90 H90D 109.9 . . ?
H90C C90 H90D 108.3 . . ?
C90 C91 C92 103.4(6) . . ?
C90 C91 H91A 111.1 . . ?
C92 C91 H91A 111.1 . . ?
C90 C91 H91B 111.1 . . ?
C92 C91 H91B 111.1 . . ?
H91A C91 H91B 109.1 . . ?
O25 C92 C91 104.3(6) . . ?
O25X C92 C91 110.8(9) . . ?
O25 C92 H92A 110.9 . . ?
C91 C92 H92A 110.9 . . ?
O25 C92 H92B 110.9 . . ?
C91 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
O25X C92 H92C 109.5 . . ?
C91 C92 H92C 109.5 . . ?
O25X C92 H92D 109.5 . . ?
C91 C92 H92D 109.5 . . ?
H92C C92 H92D 108.1 . . ?
C89X O25X C92 104.1(14) . . ?
C89X O25X Li5 109(2) . . ?
C92 O25X Li5 97.3(15) . . ?
O25X C89X C90 111.7(15) . . ?
O25X C89X H89C 109.3 . . ?
C90 C89X H89C 109.3 . . ?
O25X C89X H89D 109.3 . . ?
C90 C89X H89D 109.3 . . ?
H89C C89X H89D 107.9 . . ?
O8 Na1 O18 87.29(11) . . ?
O8 Na1 O26 91.58(18) . . ?
O18 Na1 O26 86.72(15) . . ?
O8 Na1 O17 90.28(12) . 4_546 ?
O18 Na1 O17 174.13(13) . 4_546 ?
O26 Na1 O17 88.01(15) . 4_546 ?
O8 Na1 O28 81.11(13) . . ?
O18 Na1 O28 95.24(12) . . ?
O26 Na1 O28 172.31(19) . . ?
O17 Na1 O28 89.66(12) 4_546 . ?
O8 Na1 O27 168.66(16) . . ?
O18 Na1 O27 83.59(14) . . ?
O26 Na1 O27 94.6(2) . . ?
O17 Na1 O27 99.41(14) 4_546 . ?
O28 Na1 O27 92.99(18) . . ?
C96 O26 C93 106.9(6) . . ?
C96 O26 Na1 121.7(4) . . ?
C93 O26 Na1 122.8(4) . . ?
O26 C93 C94 107.6(7) . . ?
O26 C93 H93A 110.2 . . ?
C94 C93 H93A 110.2 . . ?
O26 C93 H93B 110.2 . . ?
C94 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
C93 C94 C95 103.3(8) . . ?
C93 C94 H94A 111.1 . . ?
C95 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
C95 C94 H94B 111.1 . . ?
H94A C94 H94B 109.1 . . ?
C96 C95 C94 103.0(8) . . ?
C96 C95 H95A 111.2 . . ?
C94 C95 H95A 111.2 . . ?
C96 C95 H95B 111.2 . . ?
C94 C95 H95B 111.2 . . ?
H95A C95 H95B 109.1 . . ?
O26 C96 C95 105.1(7) . . ?
O26 C96 H96A 110.7 . . ?
C95 C96 H96A 110.7 . . ?
O26 C96 H96B 110.7 . . ?
C95 C96 H96B 110.7 . . ?
H96A C96 H96B 108.8 . . ?
C97 O27 C100 100.7(7) . . ?
C97 O27 C10X 103.1(7) . . ?
C97 O27 Na1 135.0(4) . . ?
C100 O27 Na1 113.3(6) . . ?
C10X O27 Na1 116.9(6) . . ?
O27 C97 C98 107.1(6) . . ?
O27 C97 H97A 110.3 . . ?
C98 C97 H97A 110.3 . . ?
O27 C97 H97B 110.3 . . ?
C98 C97 H97B 110.3 . . ?
H97A C97 H97B 108.5 . . ?
C99 C98 C97 94.9(7) . . ?
C97 C98 C99X 103.3(9) . . ?
C99 C98 H98A 112.8 . . ?
C97 C98 H98A 112.8 . . ?
C99 C98 H98B 112.8 . . ?
C97 C98 H98B 112.8 . . ?
H98A C98 H98B 110.2 . . ?
C97 C98 H98C 111.1 . . ?
C99X C98 H98C 111.1 . . ?
C97 C98 H98D 111.1 . . ?
C99X C98 H98D 111.1 . . ?
H98C C98 H98D 109.1 . . ?
C100 C99 C98 105.9(9) . . ?
C100 C99 H99A 110.5 . . ?
C98 C99 H99A 110.5 . . ?
C100 C99 H99B 110.5 . . ?
C98 C99 H99B 110.5 . . ?
H99A C99 H99B 108.7 . . ?
O27 C100 C99 107.4(9) . . ?
O27 C100 H10X 110.2 . . ?
C99 C100 H10X 110.2 . . ?
O27 C100 H10Y 110.2 . . ?
C99 C100 H10Y 110.2 . . ?
H10X C100 H10Y 108.5 . . ?
C10X C99X C98 99.1(13) . . ?
C10X C99X H99C 112.0 . . ?
C98 C99X H99C 112.0 . . ?
C10X C99X H99D 112.0 . . ?
C98 C99X H99D 112.0 . . ?
H99C C99X H99D 109.6 . . ?
C99X C10X O27 98.5(13) . . ?
C99X C10X H10N 112.1 . . ?
O27 C10X H10N 112.1 . . ?
C99X C10X H10O 112.1 . . ?
O27 C10X H10O 112.1 . . ?
H10N C10X H10O 109.7 . . ?
C101 O28 C104 108.5(4) . . ?
C101 O28 Na1 118.0(3) . . ?
C104 O28 Na1 116.4(3) . . ?
O28 C101 C102 105.3(5) . . ?
O28 C101 H10D 110.7 . . ?
C102 C101 H10D 110.7 . . ?
O28 C101 H10E 110.7 . . ?
C102 C101 H10E 110.7 . . ?
H10D C101 H10E 108.8 . . ?
C101 C102 C103 101.7(5) . . ?
C101 C102 H10F 111.4 . . ?
C103 C102 H10F 111.4 . . ?
C101 C102 H10G 111.4 . . ?
C103 C102 H10G 111.4 . . ?
H10F C102 H10G 109.3 . . ?
C102 C103 C104 105.0(5) . . ?
C102 C103 H10H 110.8 . . ?
C104 C103 H10H 110.8 . . ?
C102 C103 H10I 110.8 . . ?
C104 C103 H10I 110.8 . . ?
H10H C103 H10I 108.8 . . ?
O28 C104 C103 106.1(5) . . ?
O28 C104 H10J 110.5 . . ?
C103 C104 H10J 110.5 . . ?
O28 C104 H10K 110.5 . . ?
C103 C104 H10K 110.5 . . ?
H10J C104 H10K 108.7 . . ?
C108 O29 C105 108.0(6) . . ?
O29 C105 C106 99.8(6) . . ?
O29 C105 H10P 111.8 . . ?
C106 C105 H10P 111.8 . . ?
O29 C105 H10Q 111.8 . . ?
C106 C105 H10Q 111.8 . . ?
H10P C105 H10Q 109.5 . . ?
C107 C106 C105 104.4(6) . . ?
C107 C106 H10R 110.9 . . ?
C105 C106 H10R 110.9 . . ?
C107 C106 H10S 110.9 . . ?
C105 C106 H10S 110.9 . . ?
H10R C106 H10S 108.9 . . ?
C108 C107 C106 102.3(7) . . ?
C108 C107 H10T 111.3 . . ?
C106 C107 H10T 111.3 . . ?
C108 C107 H10U 111.3 . . ?
C106 C107 H10U 111.3 . . ?
H10T C107 H10U 109.2 . . ?
C107 C108 O29 111.7(7) . . ?
C107 C108 H10V 109.3 . . ?
O29 C108 H10V 109.3 . . ?
C107 C108 H10W 109.3 . . ?
O29 C108 H10W 109.3 . . ?
H10V C108 H10W 107.9 . . ?
C112 O30 C109 107.4(5) . . ?
O30 C109 C110 105.0(5) . . ?
O30 C109 H10L 110.7 . . ?
C110 C109 H10L 110.7 . . ?
O30 C109 H10M 110.7 . . ?
C110 C109 H10M 110.7 . . ?
H10L C109 H10M 108.8 . . ?
C111 C110 C109 103.6(5) . . ?
C111 C110 H11A 111.0 . . ?
C109 C110 H11A 111.0 . . ?
C111 C110 H11B 111.0 . . ?
C109 C110 H11B 111.0 . . ?
H11A C110 H11B 109.0 . . ?
C112 C111 C110 103.2(5) . . ?
C112 C111 H11C 111.1 . . ?
C110 C111 H11C 111.1 . . ?
C112 C111 H11D 111.1 . . ?
C110 C111 H11D 111.1 . . ?
H11C C111 H11D 109.1 . . ?
O30 C112 C111 108.3(6) . . ?
O30 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
O30 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
C116 O31 C113 112.0(14) . . ?
O31 C113 C114 104.6(12) . . ?
O31 C113 H11G 110.8 . . ?
C114 C113 H11G 110.8 . . ?
O31 C113 H11H 110.8 . . ?
C114 C113 H11H 110.8 . . ?
H11G C113 H11H 108.9 . . ?
C113 C114 C115 104.6(13) . . ?
C113 C114 H11I 110.8 . . ?
C115 C114 H11I 110.8 . . ?
C113 C114 H11J 110.8 . . ?
C115 C114 H11J 110.8 . . ?
H11I C114 H11J 108.9 . . ?
C116 C115 C114 107.6(14) . . ?
C116 C115 H11K 110.2 . . ?
C114 C115 H11K 110.2 . . ?
C116 C115 H11L 110.2 . . ?
C114 C115 H11L 110.2 . . ?
H11K C115 H11L 108.5 . . ?
O31 C116 C115 105.9(13) . . ?
O31 C116 H11M 110.6 . . ?
C115 C116 H11M 110.6 . . ?
O31 C116 H11N 110.6 . . ?
C115 C116 H11N 110.6 . . ?
H11M C116 H11N 108.7 . . ?
C117 O32 C120 108.2(7) . . ?
O32 C117 C118 107.5(7) . . ?
O32 C117 H11O 110.2 . . ?
C118 C117 H11O 110.2 . . ?
O32 C117 H11P 110.2 . . ?
C118 C117 H11P 110.2 . . ?
H11O C117 H11P 108.5 . . ?
C119 C118 C117 101.4(8) . . ?
C119 C118 H11Q 111.5 . . ?
C117 C118 H11Q 111.5 . . ?
C119 C118 H11R 111.5 . . ?
C117 C118 H11R 111.5 . . ?
H11Q C118 H11R 109.3 . . ?
C120 C119 C118 102.7(7) . . ?
C120 C119 H11S 111.2 . . ?
C118 C119 H11S 111.2 . . ?
C120 C119 H11T 111.2 . . ?
C118 C119 H11T 111.2 . . ?
H11S C119 H11T 109.1 . . ?
O32 C120 C119 105.0(7) . . ?
O32 C120 H12A 110.8 . . ?
C119 C120 H12A 110.8 . . ?
O32 C120 H12B 110.8 . . ?
C119 C120 H12B 110.8 . . ?
H12A C120 H12B 108.8 . . ?
C124 O33 C121 108.0(12) . . ?
O33 C121 C122 100.4(12) . . ?
O33 C121 H12C 111.7 . . ?
C122 C121 H12C 111.7 . . ?
O33 C121 H12D 111.7 . . ?
C122 C121 H12D 111.7 . . ?
H12C C121 H12D 109.5 . . ?
C123 C122 C121 104.7(13) . . ?
C123 C122 H12E 110.8 . . ?
C121 C122 H12E 110.8 . . ?
C123 C122 H12F 110.8 . . ?
C121 C122 H12F 110.8 . . ?
H12E C122 H12F 108.9 . . ?
C122 C123 C124 109.2(14) . . ?
C122 C123 H12G 109.8 . . ?
C124 C123 H12G 109.8 . . ?
C122 C123 H12H 109.8 . . ?
C124 C123 H12H 109.8 . . ?
H12G C123 H12H 108.3 . . ?
C123 C124 O33 106.1(12) . . ?
C123 C124 H12I 110.5 . . ?
O33 C124 H12I 110.5 . . ?
C123 C124 H12J 110.5 . . ?
O33 C124 H12J 110.5 . . ?
H12I C124 H12J 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 O1 1.876(8) . ?
Li1 O12 1.969(8) . ?
Li1 O4 1.970(8) . ?
Li1 O10 1.988(8) . ?
Li1 O16 2.352(8) . ?
Li1 S4 2.932(7) . ?
Li2 O13 1.935(8) . ?
Li2 O1 1.974(8) . ?
Li2 O2 2.081(8) . ?
Li2 O5 2.135(9) . ?
Li2 O16 2.147(8) . ?
Li2 O12 2.259(8) . ?
Li3 O12 1.926(7) . ?
Li3 O2 1.945(8) . ?
Li3 O3 1.996(7) . ?
Li3 O15 2.016(7) . ?
Li3 S2 2.837(7) . ?
Li3 S6 2.968(7) . ?
Li4 O13 1.965(9) . ?
Li4 O14 1.974(9) . ?
Li4 O21 2.021(9) . ?
Li4 O2 2.029(8) . ?
Li4 O23 2.124(10) . ?
Li4 S8 2.961(8) . ?
Li5 O25 1.823(14) . ?
Li5 O24 1.896(15) . ?
Li5 O7 1.964(12) . ?
Li5 O19 1.982(11) . ?
Li5 O25X 2.37(3) . ?
Li5 S2 3.006(13) . ?
O1 C1 1.277(5) . ?
O2 C11 1.304(5) . ?
O3 C21 1.324(5) . ?
O3 H3 0.9500 . ?
O4 C31 1.314(5) . ?
C1 C2 1.428(6) . ?
C1 C6 1.437(6) . ?
C2 C3 1.411(6) . ?
C2 S4 1.765(5) . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(8) . ?
C4 C7 1.542(7) . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 S1 1.756(5) . ?
C7 C10 1.469(13) . ?
C7 C8 1.519(14) . ?
C7 C9 1.546(15) . ?
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 1.444(4) . ?
S1 O5 1.450(4) . ?
S1 C12 1.770(4) . ?
C11 C16 1.427(6) . ?
C11 C12 1.432(6) . ?
C12 C13 1.379(6) . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(6) . ?
C14 C17 1.532(6) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9500 . ?
C16 S2 1.795(4) . ?
C17 C20X 1.437(14) . ?
C17 C18 1.482(9) . ?
C17 C20 1.549(9) . ?
C17 C19X 1.565(13) . ?
C17 C19 1.593(9) . ?
C17 C18X 1.617(15) . ?
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 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
S2 O7 1.508(3) . ?
S2 C22 1.792(4) . ?
C21 C22 1.406(5) . ?
C21 C26 1.414(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(5) . ?
C24 C27 1.541(6) . ?
C25 C26 1.401(5) . ?
C25 H25 0.9500 . ?
C26 S3 1.775(4) . ?
C27 C29 1.519(7) . ?
C27 C28 1.538(6) . ?
C27 C30 1.539(7) . ?
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 O8 1.437(3) . ?
S3 O9 1.444(3) . ?
S3 C32 1.784(4) . ?
O8 Na1 2.359(3) . ?
C31 C36 1.414(6) . ?
C31 C32 1.425(6) . ?
C32 C33 1.383(5) . ?
C33 C34 1.409(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 C37 1.537(6) . ?
C35 C36 1.410(6) . ?
C35 H35 0.9500 . ?
C36 S4 1.772(4) . ?
C37 C40 1.531(7) . ?
C37 C38 1.535(7) . ?
C37 C39 1.539(7) . ?
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 1.438(4) . ?
S4 O10 1.463(3) . ?
O12 C41 1.302(5) . ?
O13 C51 1.274(5) . ?
O14 C61 1.300(5) . ?
O14 H14 0.84(3) . ?
O15 C71 1.320(5) . ?
C41 C42 1.422(5) . ?
C41 C46 1.430(5) . ?
C42 C43 1.394(5) . ?
C42 S6 1.793(4) . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(5) . ?
C44 C47 1.534(5) . ?
C45 C46 1.405(5) . ?
C45 H45 0.9500 . ?
C46 S5 1.766(4) . ?
C47 C50 1.521(6) . ?
C47 C49 1.530(7) . ?
C47 C48 1.546(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
S5 O16 1.438(3) . ?
S5 O17 1.450(3) . ?
S5 C52 1.760(4) . ?
O17 Na1 2.383(3) 4_556 ?
C51 C56 1.431(5) . ?
C51 C52 1.439(5) . ?
C52 C53 1.399(5) . ?
C53 C54 1.381(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.407(6) . ?
C54 C57 1.537(6) . ?
C55 C56 1.382(6) . ?
C55 H55 0.9500 . ?
C56 S8 1.773(4) . ?
C57 C60 1.538(8) . ?
C57 C58 1.540(7) . ?
C57 C59 1.540(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S6 O18 1.511(3) . ?
S6 C76 1.798(4) . ?
O18 Na1 2.371(3) . ?
C61 C66 1.421(6) . ?
C61 C62 1.431(5) . ?
C62 C63 1.392(6) . ?
C62 S8 1.781(4) . ?
C63 C64 1.401(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(7) . ?
C64 C67 1.541(6) . ?
C65 C66 1.404(6) . ?
C65 H65 0.9500 . ?
C66 S7 1.781(4) . ?
C67 C70 1.528(9) . ?
C67 C69 1.537(8) . ?
C67 C68 1.544(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
S7 O20 1.439(5) . ?
S7 O19 1.457(4) . ?
S7 C72 1.776(4) . ?
C71 C76 1.408(6) . ?
C71 C72 1.427(5) . ?
C72 C73 1.393(6) . ?
C73 C74 1.404(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(6) . ?
C74 C77 1.536(7) . ?
C75 C76 1.388(6) . ?
C75 H75 0.9500 . ?
C77 C79X 1.49(2) . ?
C77 C78X 1.494(19) . ?
C77 C79 1.506(11) . ?
C77 C80 1.520(10) . ?
C77 C78 1.569(12) . ?
C77 C80X 1.59(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C78X H78D 0.9800 . ?
C78X H78E 0.9800 . ?
C78X H78F 0.9800 . ?
C79X H79D 0.9800 . ?
C79X H79E 0.9800 . ?
C79X H79F 0.9800 . ?
C80X H80D 0.9800 . ?
C80X H80E 0.9800 . ?
C80X H80F 0.9800 . ?
S8 O21 1.428(4) . ?
S8 O22 1.461(4) . ?
O23 C81 1.426(8) . ?
O23 C84 1.464(8) . ?
C81 C82 1.557(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.540(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.511(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O24 C88 1.420(10) . ?
O24 C85 1.504(12) . ?
C85 C86 1.524(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.470(16) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.456(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O25 C92 1.434(9) . ?
O25 C89 1.470(11) . ?
C89 C90 1.467(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C89X 1.464(18) . ?
C90 C91 1.490(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 H90C 0.9900 . ?
C90 H90D 0.9900 . ?
C91 C92 1.514(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O25X 1.497(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
O25X C89X 1.445(19) . ?
C89X H89C 0.9900 . ?
C89X H89D 0.9900 . ?
Na1 O26 2.372(5) . ?
Na1 O28 2.404(4) . ?
Na1 O27 2.407(4) . ?
O26 C96 1.438(8) . ?
O26 C93 1.446(9) . ?
C93 C94 1.476(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.491(14) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.465(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O27 C97 1.422(7) . ?
O27 C100 1.447(12) . ?
O27 C10X 1.531(13) . ?
C97 C98 1.496(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.492(15) . ?
C98 C99X 1.535(19) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 H98C 0.9900 . ?
C98 H98D 0.9900 . ?
C99 C100 1.488(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10X 0.9900 . ?
C100 H10Y 0.9900 . ?
C99X C10X 1.481(19) . ?
C99X H99C 0.9900 . ?
C99X H99D 0.9900 . ?
C10X H10N 0.9900 . ?
C10X H10O 0.9900 . ?
O28 C101 1.436(6) . ?
O28 C104 1.444(7) . ?
C101 C102 1.500(8) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.512(10) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.518(8) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
O29 C108 1.407(8) . ?
O29 C105 1.459(9) . ?
C105 C106 1.638(12) . ?
C105 H10P 0.9900 . ?
C105 H10Q 0.9900 . ?
C106 C107 1.430(12) . ?
C106 H10R 0.9900 . ?
C106 H10S 0.9900 . ?
C107 C108 1.382(11) . ?
C107 H10T 0.9900 . ?
C107 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
C108 H10W 0.9900 . ?
O30 C112 1.410(9) . ?
O30 C109 1.468(9) . ?
C109 C110 1.546(10) . ?
C109 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C110 C111 1.467(9) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.461(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O31 C116 1.387(16) . ?
O31 C113 1.391(15) . ?
C113 C114 1.481(17) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.501(17) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.406(18) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
O32 C117 1.434(13) . ?
O32 C120 1.455(11) . ?
C117 C118 1.514(12) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 C119 1.508(11) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 C120 1.495(11) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
O33 C124 1.426(15) . ?
O33 C121 1.451(16) . ?
C121 C122 1.502(17) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.393(17) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.406(15) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O4 0.95 1.52 2.445(4) 163.1 . yes
O14 H14 O15 0.84(3) 1.63(3) 2.440(4) 164(6) . yes
C45 H45 O9 0.95 2.53 3.404(5) 152.9 4_556 yes
C85 H85A O6 0.99 2.41 3.285(12) 146.5 4_547 yes
C85 H85B O20 0.99 2.48 3.431(13) 160.3 . yes
C89 H89A S8 0.99 2.93 3.610(9) 126.3 4_547 yes
C90 H90C O5 0.99 2.57 3.454(12) 149.1 4_547 yes
C10X H10O O18 0.99 2.45 3.170(16) 129.1 . yes
C104 H10K O27 0.99 2.61 3.412(8) 138.5 . yes
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
O12 Li1 O1 C1 175.1(4) . . . . ?
O4 Li1 O1 C1 -87.1(5) . . . . ?
O10 Li1 O1 C1 5.1(6) . . . . ?
O16 Li1 O1 C1 99.1(4) . . . . ?
S4 Li1 O1 C1 -13.3(4) . . . . ?
O12 Li1 O1 Li2 30.9(3) . . . . ?
O4 Li1 O1 Li2 128.6(4) . . . . ?
O10 Li1 O1 Li2 -139.2(4) . . . . ?
O16 Li1 O1 Li2 -45.2(3) . . . . ?
S4 Li1 O1 Li2 -157.5(3) . . . . ?
Li1 O1 C1 C2 16.5(7) . . . . ?
Li2 O1 C1 C2 143.2(5) . . . . ?
Li1 O1 C1 C6 -162.7(4) . . . . ?
Li2 O1 C1 C6 -36.1(7) . . . . ?
O1 C1 C2 C3 175.0(4) . . . . ?
C6 C1 C2 C3 -5.7(6) . . . . ?
O1 C1 C2 S4 -5.4(6) . . . . ?
C6 C1 C2 S4 174.0(3) . . . . ?
C1 C2 C3 C4 2.4(8) . . . . ?
S4 C2 C3 C4 -177.2(5) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C2 C3 C4 C7 178.9(6) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C7 C4 C5 C6 -178.6(6) . . . . ?
C4 C5 C6 C1 -2.9(7) . . . . ?
C4 C5 C6 S1 -179.0(4) . . . . ?
O1 C1 C6 C5 -174.7(4) . . . . ?
C2 C1 C6 C5 6.0(6) . . . . ?
O1 C1 C6 S1 1.5(5) . . . . ?
C2 C1 C6 S1 -177.8(3) . . . . ?
C3 C4 C7 C10 172.7(11) . . . . ?
C5 C4 C7 C10 -9.6(13) . . . . ?
C3 C4 C7 C8 48.7(10) . . . . ?
C5 C4 C7 C8 -133.6(8) . . . . ?
C3 C4 C7 C9 -66.2(10) . . . . ?
C5 C4 C7 C9 111.4(9) . . . . ?
C5 C6 S1 O6 -9.4(4) . . . . ?
C1 C6 S1 O6 174.3(3) . . . . ?
C5 C6 S1 O5 -137.0(4) . . . . ?
C1 C6 S1 O5 46.7(4) . . . . ?
C5 C6 S1 C12 104.8(4) . . . . ?
C1 C6 S1 C12 -71.4(4) . . . . ?
O6 S1 O5 Li2 178.7(3) . . . . ?
C6 S1 O5 Li2 -59.6(3) . . . . ?
C12 S1 O5 Li2 55.3(3) . . . . ?
Li3 O2 C11 C16 39.2(5) . . . . ?
Li4 O2 C11 C16 -111.3(4) . . . . ?
Li2 O2 C11 C16 152.5(4) . . . . ?
Li3 O2 C11 C12 -143.4(4) . . . . ?
Li4 O2 C11 C12 66.1(5) . . . . ?
Li2 O2 C11 C12 -30.1(6) . . . . ?
O2 C11 C12 C13 -172.9(4) . . . . ?
C16 C11 C12 C13 4.8(6) . . . . ?
O2 C11 C12 S1 6.5(6) . . . . ?
C16 C11 C12 S1 -175.9(3) . . . . ?
O6 S1 C12 C13 30.1(4) . . . . ?
O5 S1 C12 C13 158.6(3) . . . . ?
C6 S1 C12 C13 -83.2(4) . . . . ?
O6 S1 C12 C11 -149.3(4) . . . . ?
O5 S1 C12 C11 -20.9(4) . . . . ?
C6 S1 C12 C11 97.3(4) . . . . ?
C11 C12 C13 C14 -2.4(7) . . . . ?
S1 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C12 C13 C14 C17 177.9(4) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C17 C14 C15 C16 -177.5(4) . . . . ?
C14 C15 C16 C11 1.6(6) . . . . ?
C14 C15 C16 S2 176.3(3) . . . . ?
O2 C11 C16 C15 173.3(4) . . . . ?
C12 C11 C16 C15 -4.5(5) . . . . ?
O2 C11 C16 S2 -1.6(5) . . . . ?
C12 C11 C16 S2 -179.3(3) . . . . ?
C13 C14 C17 C20X 16.5(14) . . . . ?
C15 C14 C17 C20X -164.7(13) . . . . ?
C13 C14 C17 C18 176.6(5) . . . . ?
C15 C14 C17 C18 -4.6(7) . . . . ?
C13 C14 C17 C20 50.4(7) . . . . ?
C15 C14 C17 C20 -130.8(6) . . . . ?
C13 C14 C17 C19X -116.3(9) . . . . ?
C15 C14 C17 C19X 62.5(10) . . . . ?
C13 C14 C17 C19 -63.2(6) . . . . ?
C15 C14 C17 C19 115.6(5) . . . . ?
C13 C14 C17 C18X 136.3(8) . . . . ?
C15 C14 C17 C18X -44.8(8) . . . . ?
C15 C16 S2 O7 -39.4(3) . . . . ?
C11 C16 S2 O7 135.8(3) . . . . ?
C15 C16 S2 C22 70.3(3) . . . . ?
C11 C16 S2 C22 -114.5(3) . . . . ?
C15 C16 S2 Li3 165.3(3) . . . . ?
C11 C16 S2 Li3 -19.5(3) . . . . ?
C15 C16 S2 Li5 -72.2(4) . . . . ?
C11 C16 S2 Li5 103.0(4) . . . . ?
C22 S2 O7 Li5 125.3(5) . . . . ?
C16 S2 O7 Li5 -129.3(5) . . . . ?
Li3 S2 O7 Li5 -10.5(7) . . . . ?
Li3 O3 C21 C22 26.3(6) . . . . ?
Li3 O3 C21 C26 -154.0(4) . . . . ?
O3 C21 C22 C23 177.2(3) . . . . ?
C26 C21 C22 C23 -2.5(5) . . . . ?
O3 C21 C22 S2 -5.4(5) . . . . ?
C26 C21 C22 S2 174.9(3) . . . . ?
O7 S2 C22 C23 10.2(4) . . . . ?
C16 S2 C22 C23 -100.4(3) . . . . ?
Li3 S2 C22 C23 170.7(3) . . . . ?
Li5 S2 C22 C23 43.6(4) . . . . ?
O7 S2 C22 C21 -167.4(3) . . . . ?
C16 S2 C22 C21 82.1(3) . . . . ?
Li3 S2 C22 C21 -6.9(3) . . . . ?
Li5 S2 C22 C21 -133.9(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
S2 C22 C23 C24 -177.8(3) . . . . ?
C22 C23 C24 C25 3.4(6) . . . . ?
C22 C23 C24 C27 -178.2(4) . . . . ?
C23 C24 C25 C26 -3.3(6) . . . . ?
C27 C24 C25 C26 178.2(4) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C24 C25 C26 S3 174.8(3) . . . . ?
O3 C21 C26 C25 -177.1(3) . . . . ?
C22 C21 C26 C25 2.5(5) . . . . ?
O3 C21 C26 S3 8.7(5) . . . . ?
C22 C21 C26 S3 -171.6(3) . . . . ?
C23 C24 C27 C29 -112.1(5) . . . . ?
C25 C24 C27 C29 66.3(6) . . . . ?
C23 C24 C27 C28 10.0(6) . . . . ?
C25 C24 C27 C28 -171.6(4) . . . . ?
C23 C24 C27 C30 128.3(4) . . . . ?
C25 C24 C27 C30 -53.3(5) . . . . ?
C25 C26 S3 O8 -131.3(3) . . . . ?
C21 C26 S3 O8 43.1(3) . . . . ?
C25 C26 S3 O9 -1.5(3) . . . . ?
C21 C26 S3 O9 172.9(3) . . . . ?
C25 C26 S3 C32 111.4(3) . . . . ?
C21 C26 S3 C32 -74.2(3) . . . . ?
O9 S3 O8 Na1 -11.6(4) . . . . ?
C26 S3 O8 Na1 110.6(3) . . . . ?
C32 S3 O8 Na1 -133.6(3) . . . . ?
Li1 O4 C31 C36 1.4(6) . . . . ?
Li1 O4 C31 C32 -179.7(4) . . . . ?
O4 C31 C32 C33 177.9(4) . . . . ?
C36 C31 C32 C33 -3.1(6) . . . . ?
O4 C31 C32 S3 -4.9(5) . . . . ?
C36 C31 C32 S3 174.1(3) . . . . ?
O8 S3 C32 C33 142.0(3) . . . . ?
O9 S3 C32 C33 12.1(4) . . . . ?
C26 S3 C32 C33 -101.3(3) . . . . ?
O8 S3 C32 C31 -35.4(4) . . . . ?
O9 S3 C32 C31 -165.3(3) . . . . ?
C26 S3 C32 C31 81.3(3) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
S3 C32 C33 C34 -176.0(3) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C32 C33 C34 C37 178.6(4) . . . . ?
C33 C34 C35 C36 -1.7(6) . . . . ?
C37 C34 C35 C36 -179.1(4) . . . . ?
C34 C35 C36 C31 -0.2(6) . . . . ?
C34 C35 C36 S4 -179.8(3) . . . . ?
O4 C31 C36 C35 -178.5(4) . . . . ?
C32 C31 C36 C35 2.6(6) . . . . ?
O4 C31 C36 S4 1.1(6) . . . . ?
C32 C31 C36 S4 -177.9(3) . . . . ?
C35 C34 C37 C40 -9.6(6) . . . . ?
C33 C34 C37 C40 173.1(4) . . . . ?
C35 C34 C37 C38 -130.8(5) . . . . ?
C33 C34 C37 C38 51.9(5) . . . . ?
C35 C34 C37 C39 109.6(5) . . . . ?
C33 C34 C37 C39 -67.7(5) . . . . ?
C3 C2 S4 O11 17.9(4) . . . . ?
C1 C2 S4 O11 -161.8(4) . . . . ?
C3 C2 S4 O10 146.7(4) . . . . ?
C1 C2 S4 O10 -33.0(4) . . . . ?
C3 C2 S4 C36 -96.6(4) . . . . ?
C1 C2 S4 C36 83.7(4) . . . . ?
C3 C2 S4 Li1 176.9(4) . . . . ?
C1 C2 S4 Li1 -2.8(4) . . . . ?
C35 C36 S4 O11 -21.7(4) . . . . ?
C31 C36 S4 O11 158.7(4) . . . . ?
C35 C36 S4 O10 -150.0(3) . . . . ?
C31 C36 S4 O10 30.4(4) . . . . ?
C35 C36 S4 C2 92.2(3) . . . . ?
C31 C36 S4 C2 -87.4(4) . . . . ?
C35 C36 S4 Li1 177.8(3) . . . . ?
C31 C36 S4 Li1 -1.8(4) . . . . ?
O11 S4 O10 Li1 177.4(3) . . . . ?
C2 S4 O10 Li1 55.1(3) . . . . ?
C36 S4 O10 Li1 -60.5(3) . . . . ?
Li3 O12 C41 C42 40.6(5) . . . . ?
Li1 O12 C41 C42 -121.9(4) . . . . ?
Li2 O12 C41 C42 148.8(4) . . . . ?
Li3 O12 C41 C46 -141.9(4) . . . . ?
Li1 O12 C41 C46 55.5(5) . . . . ?
Li2 O12 C41 C46 -33.7(5) . . . . ?
O12 C41 C42 C43 177.0(3) . . . . ?
C46 C41 C42 C43 -0.8(5) . . . . ?
O12 C41 C42 S6 2.8(5) . . . . ?
C46 C41 C42 S6 -175.0(2) . . . . ?
C41 C42 C43 C44 -1.4(6) . . . . ?
S6 C42 C43 C44 173.0(3) . . . . ?
C42 C43 C44 C45 1.9(5) . . . . ?
C42 C43 C44 C47 -175.9(4) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C47 C44 C45 C46 177.4(4) . . . . ?
C44 C45 C46 C41 -1.7(6) . . . . ?
C44 C45 C46 S5 174.9(3) . . . . ?
O12 C41 C46 C45 -175.5(3) . . . . ?
C42 C41 C46 C45 2.2(5) . . . . ?
O12 C41 C46 S5 8.1(5) . . . . ?
C42 C41 C46 S5 -174.2(3) . . . . ?
C43 C44 C47 C50 -11.4(6) . . . . ?
C45 C44 C47 C50 170.8(4) . . . . ?
C43 C44 C47 C49 110.4(5) . . . . ?
C45 C44 C47 C49 -67.4(5) . . . . ?
C43 C44 C47 C48 -131.8(4) . . . . ?
C45 C44 C47 C48 50.5(5) . . . . ?
C45 C46 S5 O16 161.5(3) . . . . ?
C41 C46 S5 O16 -21.8(3) . . . . ?
C45 C46 S5 O17 34.5(3) . . . . ?
C41 C46 S5 O17 -148.9(3) . . . . ?
C45 C46 S5 C52 -80.0(3) . . . . ?
C41 C46 S5 C52 96.7(3) . . . . ?
O17 S5 O16 Li2 -173.4(3) . . . . ?
C52 S5 O16 Li2 -51.0(3) . . . . ?
C46 S5 O16 Li2 64.3(3) . . . . ?
O17 S5 O16 Li1 103.5(3) . . . . ?
C52 S5 O16 Li1 -134.2(3) . . . . ?
C46 S5 O16 Li1 -18.8(3) . . . . ?
O16 S5 O17 Na1 26.4(4) . . . 4_556 ?
C52 S5 O17 Na1 -97.6(3) . . . 4_556 ?
C46 S5 O17 Na1 149.2(3) . . . 4_556 ?
Li2 O13 C51 C56 146.4(5) . . . . ?
Li4 O13 C51 C56 10.2(7) . . . . ?
Li2 O13 C51 C52 -32.4(7) . . . . ?
Li4 O13 C51 C52 -168.6(4) . . . . ?
O13 C51 C52 C53 179.9(4) . . . . ?
C56 C51 C52 C53 1.0(5) . . . . ?
O13 C51 C52 S5 -2.8(5) . . . . ?
C56 C51 C52 S5 178.2(3) . . . . ?
O16 S5 C52 C53 -138.3(3) . . . . ?
O17 S5 C52 C53 -10.8(4) . . . . ?
C46 S5 C52 C53 104.2(3) . . . . ?
O16 S5 C52 C51 44.3(4) . . . . ?
O17 S5 C52 C51 171.8(3) . . . . ?
C46 S5 C52 C51 -73.2(3) . . . . ?
C51 C52 C53 C54 -1.6(6) . . . . ?
S5 C52 C53 C54 -178.9(3) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C52 C53 C54 C57 -177.2(4) . . . . ?
C53 C54 C55 C56 1.2(6) . . . . ?
C57 C54 C55 C56 178.9(4) . . . . ?
C54 C55 C56 C51 -1.9(6) . . . . ?
C54 C55 C56 S8 -177.8(3) . . . . ?
O13 C51 C56 C55 -178.2(4) . . . . ?
C52 C51 C56 C55 0.7(6) . . . . ?
O13 C51 C56 S8 -2.5(6) . . . . ?
C52 C51 C56 S8 176.5(3) . . . . ?
C53 C54 C57 C60 111.8(5) . . . . ?
C55 C54 C57 C60 -65.7(5) . . . . ?
C53 C54 C57 C58 -8.7(6) . . . . ?
C55 C54 C57 C58 173.8(4) . . . . ?
C53 C54 C57 C59 -128.2(5) . . . . ?
C55 C54 C57 C59 54.3(6) . . . . ?
C43 C42 S6 O18 -38.5(3) . . . . ?
C41 C42 S6 O18 136.1(3) . . . . ?
C43 C42 S6 C76 69.2(3) . . . . ?
C41 C42 S6 C76 -116.1(3) . . . . ?
C43 C42 S6 Li3 162.2(3) . . . . ?
C41 C42 S6 Li3 -23.2(3) . . . . ?
C42 S6 O18 Na1 -117.5(2) . . . . ?
C76 S6 O18 Na1 139.8(2) . . . . ?
Li3 S6 O18 Na1 -3.5(6) . . . . ?
Li4 O14 C61 C66 166.5(4) . . . . ?
Li4 O14 C61 C62 -12.2(6) . . . . ?
O14 C61 C62 C63 -179.9(4) . . . . ?
C66 C61 C62 C63 1.3(6) . . . . ?
O14 C61 C62 S8 3.9(5) . . . . ?
C66 C61 C62 S8 -174.9(3) . . . . ?
C61 C62 C63 C64 -0.9(6) . . . . ?
S8 C62 C63 C64 175.5(3) . . . . ?
C62 C63 C64 C65 0.2(6) . . . . ?
C62 C63 C64 C67 -178.5(4) . . . . ?
C63 C64 C65 C66 0.0(6) . . . . ?
C67 C64 C65 C66 178.6(4) . . . . ?
C64 C65 C66 C61 0.6(7) . . . . ?
C64 C65 C66 S7 -174.9(3) . . . . ?
O14 C61 C66 C65 -179.9(4) . . . . ?
C62 C61 C66 C65 -1.2(6) . . . . ?
O14 C61 C66 S7 -4.7(6) . . . . ?
C62 C61 C66 S7 174.1(3) . . . . ?
C65 C64 C67 C70 5.0(6) . . . . ?
C63 C64 C67 C70 -176.3(4) . . . . ?
C65 C64 C67 C69 -114.0(5) . . . . ?
C63 C64 C67 C69 64.7(6) . . . . ?
C65 C64 C67 C68 126.5(5) . . . . ?
C63 C64 C67 C68 -54.9(6) . . . . ?
C65 C66 S7 O20 9.5(4) . . . . ?
C61 C66 S7 O20 -166.0(4) . . . . ?
C65 C66 S7 O19 138.5(3) . . . . ?
C61 C66 S7 O19 -37.0(4) . . . . ?
C65 C66 S7 C72 -105.0(3) . . . . ?
C61 C66 S7 C72 79.4(4) . . . . ?
O20 S7 O19 Li5 -46.0(8) . . . . ?
C72 S7 O19 Li5 76.7(7) . . . . ?
C66 S7 O19 Li5 -168.1(7) . . . . ?
Li3 O15 C71 C76 21.9(6) . . . . ?
Li3 O15 C71 C72 -159.0(4) . . . . ?
O15 C71 C72 C73 -175.9(4) . . . . ?
C76 C71 C72 C73 3.3(6) . . . . ?
O15 C71 C72 S7 10.2(6) . . . . ?
C76 C71 C72 S7 -170.6(3) . . . . ?
O20 S7 C72 C73 -5.5(5) . . . . ?
O19 S7 C72 C73 -134.9(4) . . . . ?
C66 S7 C72 C73 108.8(4) . . . . ?
O20 S7 C72 C71 168.7(4) . . . . ?
O19 S7 C72 C71 39.3(4) . . . . ?
C66 S7 C72 C71 -77.0(4) . . . . ?
C71 C72 C73 C74 -1.3(7) . . . . ?
S7 C72 C73 C74 172.9(4) . . . . ?
C72 C73 C74 C75 -1.6(8) . . . . ?
C72 C73 C74 C77 177.1(5) . . . . ?
C73 C74 C75 C76 2.3(7) . . . . ?
C77 C74 C75 C76 -176.3(5) . . . . ?
C74 C75 C76 C71 -0.2(7) . . . . ?
C74 C75 C76 S6 179.9(4) . . . . ?
O15 C71 C76 C75 176.6(4) . . . . ?
C72 C71 C76 C75 -2.6(6) . . . . ?
O15 C71 C76 S6 -3.5(5) . . . . ?
C72 C71 C76 S6 177.3(3) . . . . ?
O18 S6 C76 C75 7.3(4) . . . . ?
C42 S6 C76 C75 -101.2(3) . . . . ?
Li3 S6 C76 C75 173.9(3) . . . . ?
O18 S6 C76 C71 -172.7(3) . . . . ?
C42 S6 C76 C71 78.8(3) . . . . ?
Li3 S6 C76 C71 -6.0(3) . . . . ?
C75 C74 C77 C79X -165(2) . . . . ?
C73 C74 C77 C79X 16(2) . . . . ?
C75 C74 C77 C78X 62.3(15) . . . . ?
C73 C74 C77 C78X -116.3(14) . . . . ?
C75 C74 C77 C79 -127.3(7) . . . . ?
C73 C74 C77 C79 54.1(8) . . . . ?
C75 C74 C77 C80 -1.7(10) . . . . ?
C73 C74 C77 C80 179.7(7) . . . . ?
C75 C74 C77 C78 114.7(7) . . . . ?
C73 C74 C77 C78 -63.9(8) . . . . ?
C75 C74 C77 C80X -50.1(15) . . . . ?
C73 C74 C77 C80X 131.3(15) . . . . ?
C55 C56 S8 O21 142.6(3) . . . . ?
C51 C56 S8 O21 -33.4(4) . . . . ?
C55 C56 S8 O22 14.1(4) . . . . ?
C51 C56 S8 O22 -162.0(3) . . . . ?
C55 C56 S8 C62 -98.9(3) . . . . ?
C51 C56 S8 C62 85.1(3) . . . . ?
C55 C56 S8 Li4 173.5(4) . . . . ?
C51 C56 S8 Li4 -2.5(4) . . . . ?
C63 C62 S8 O21 -142.8(3) . . . . ?
C61 C62 S8 O21 33.6(4) . . . . ?
C63 C62 S8 O22 -15.8(4) . . . . ?
C61 C62 S8 O22 160.6(3) . . . . ?
C63 C62 S8 C56 97.6(3) . . . . ?
C61 C62 S8 C56 -85.9(4) . . . . ?
C63 C62 S8 Li4 -174.3(4) . . . . ?
C61 C62 S8 Li4 2.1(4) . . . . ?
O22 S8 O21 Li4 -179.7(3) . . . . ?
C56 S8 O21 Li4 57.8(4) . . . . ?
C62 S8 O21 Li4 -59.4(4) . . . . ?
C84 O23 C81 C82 -31.4(8) . . . . ?
Li4 O23 C81 C82 175.1(6) . . . . ?
O23 C81 C82 C83 14.3(10) . . . . ?
C81 C82 C83 C84 7.8(10) . . . . ?
C81 O23 C84 C83 37.6(7) . . . . ?
Li4 O23 C84 C83 -166.7(5) . . . . ?
C82 C83 C84 O23 -27.1(8) . . . . ?
O25 Li5 O24 C88 169.6(7) . . . . ?
O7 Li5 O24 C88 49.7(9) . . . . ?
O19 Li5 O24 C88 -77.1(9) . . . . ?
O25X Li5 O24 C88 172.9(9) . . . . ?
S2 Li5 O24 C88 22.0(9) . . . . ?
O25 Li5 O24 C85 -53.4(9) . . . . ?
O7 Li5 O24 C85 -173.3(8) . . . . ?
O19 Li5 O24 C85 59.8(10) . . . . ?
O25X Li5 O24 C85 -50.2(13) . . . . ?
S2 Li5 O24 C85 159.0(7) . . . . ?
C88 O24 C85 C86 -26.4(12) . . . . ?
Li5 O24 C85 C86 -169.1(9) . . . . ?
O24 C85 C86 C87 33.5(15) . . . . ?
C85 C86 C87 C88 -28.9(18) . . . . ?
C85 O24 C88 C87 8.7(11) . . . . ?
Li5 O24 C88 C87 150.7(9) . . . . ?
C86 C87 C88 O24 13.3(16) . . . . ?
O24 Li5 O25 C92 86.3(13) . . . . ?
O7 Li5 O25 C92 -152.8(10) . . . . ?
O19 Li5 O25 C92 -27.3(15) . . . . ?
S2 Li5 O25 C92 -134.1(10) . . . . ?
O24 Li5 O25 C89 -68.0(11) . . . . ?
O7 Li5 O25 C89 52.9(12) . . . . ?
O19 Li5 O25 C89 178.4(10) . . . . ?
S2 Li5 O25 C89 71.5(13) . . . . ?
C92 O25 C89 C90 18.3(15) . . . . ?
Li5 O25 C89 C90 177.8(10) . . . . ?
O25 C89 C90 C91 -35.9(13) . . . . ?
C89X C90 C91 C92 -7(2) . . . . ?
C89 C90 C91 C92 40.0(12) . . . . ?
C89 O25 C92 C91 6.9(13) . . . . ?
Li5 O25 C92 C91 -148.9(10) . . . . ?
C90 C91 C92 O25 -29.0(12) . . . . ?
C90 C91 C92 O25X 11.2(18) . . . . ?
C91 C92 O25X C89X -11(3) . . . . ?
C91 C92 O25X Li5 -122.0(9) . . . . ?
C92 O25X C89X C90 6(3) . . . . ?
Li5 O25X C89X C90 109(2) . . . . ?
C91 C90 C89X O25X 1(3) . . . . ?
C96 O26 C93 C94 4.2(12) . . . . ?
Na1 O26 C93 C94 152.4(8) . . . . ?
O26 C93 C94 C95 18.7(14) . . . . ?
C93 C94 C95 C96 -34.1(16) . . . . ?
C93 O26 C96 C95 -26.1(12) . . . . ?
Na1 O26 C96 C95 -174.7(9) . . . . ?
C94 C95 C96 O26 37.5(15) . . . . ?
C100 O27 C97 C98 -43.3(11) . . . . ?
C10X O27 C97 C98 24.5(12) . . . . ?
Na1 O27 C97 C98 177.3(6) . . . . ?
O27 C97 C98 C99 49.2(9) . . . . ?
O27 C97 C98 C99X 7.6(16) . . . . ?
C97 C98 C99 C100 -34.9(12) . . . . ?
C97 O27 C100 C99 18.2(15) . . . . ?
Na1 O27 C100 C99 168.1(10) . . . . ?
C98 C99 C100 O27 12.1(17) . . . . ?
C97 C98 C99X C10X -38(2) . . . . ?
C98 C99X C10X O27 51(2) . . . . ?
C97 O27 C10X C99X -48.4(16) . . . . ?
Na1 O27 C10X C99X 152.9(13) . . . . ?
C104 O28 C101 C102 -29.7(6) . . . . ?
Na1 O28 C101 C102 105.5(4) . . . . ?
O28 C101 C102 C103 36.8(7) . . . . ?
C101 C102 C103 C104 -30.2(8) . . . . ?
C101 O28 C104 C103 9.9(7) . . . . ?
Na1 O28 C104 C103 -126.1(5) . . . . ?
C102 C103 C104 O28 13.5(8) . . . . ?
C108 O29 C105 C106 1.0(7) . . . . ?
O29 C105 C106 C107 -22.4(8) . . . . ?
C105 C106 C107 C108 35.0(9) . . . . ?
C106 C107 C108 O29 -37.2(10) . . . . ?
C105 O29 C108 C107 22.3(10) . . . . ?
C112 O30 C109 C110 -0.6(7) . . . . ?
O30 C109 C110 C111 -20.4(6) . . . . ?
C109 C110 C111 C112 32.8(6) . . . . ?
C109 O30 C112 C111 22.0(8) . . . . ?
C110 C111 C112 O30 -35.1(7) . . . . ?
C116 O31 C113 C114 22(3) . . . . ?
O31 C113 C114 C115 -12(3) . . . . ?
C113 C114 C115 C116 -2(4) . . . . ?
C113 O31 C116 C115 -24(3) . . . . ?
C114 C115 C116 O31 15(4) . . . . ?
C120 O32 C117 C118 -4.8(10) . . . . ?
O32 C117 C118 C119 26.8(9) . . . . ?
C117 C118 C119 C120 -37.8(8) . . . . ?
C117 O32 C120 C119 -19.6(9) . . . . ?
C118 C119 C120 O32 36.2(8) . . . . ?
C124 O33 C121 C122 29(2) . . . . ?
O33 C121 C122 C123 -33(2) . . . . ?
C121 C122 C123 C124 26(3) . . . . ?
C122 C123 C124 O33 -8(3) . . . . ?
C121 O33 C124 C123 -15(2) . . . . ?
