#------------------------------------------------------------------------------
#$Date: 2021-03-18 07:32:14 +0200 (Thu, 18 Mar 2021) $
#$Revision: 263110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242422.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_7242422
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         'C48 H66 Li2 O7, 3(C4 H8 O)'
_chemical_formula_sum            'C60 H90 Li2 O10'
_chemical_formula_weight         985.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.406(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.763(14)
_cell_length_b                   36.82(4)
_cell_length_c                   13.119(16)
_cell_measurement_reflns_used    11272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      1.9
_cell_volume                     5647(11)
_computing_cell_refinement
; 
Rigaku CrystalClear-SM Expert 2.0 r13 
;
_computing_data_collection
; 
Rigaku CrystalClear-SM Expert 2.0 r13 
;
_computing_data_reduction
; 
Rigaku CrystalClear-SM Expert 2.0 r13 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  CrystalLogic
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    'Confocal mirrors'
_diffrn_radiation_monochromator  'double crystal silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_av_unetI/netI     0.1766
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37790
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        22.498
_diffrn_reflns_theta_max         22.498
_diffrn_reflns_theta_min         2.393
_diffrn_source                   'DLS beamline I19'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2144
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
; 
 Flack x determined using 1974 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         15742
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.1497
_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)+(0.2878P)²+5.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4003
_refine_ls_wR_factor_ref         0.4514
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                9255
_reflns_number_total             15742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00175b2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7242422
_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   0.995
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.192(3) 0.5599(7) 0.723(2) 0.046(7) Uani 1 1 d . . . . .
Li2 Li 0.243(2) 0.5718(7) 0.5020(18) 0.040(6) Uani 1 1 d . . . . .
O1 O 0.0773(9) 0.5310(3) 0.6547(8) 0.047(3) Uani 1 1 d D . . . .
O2 O 0.3329(9) 0.5303(3) 0.7223(7) 0.038(3) Uani 1 1 d D . . . .
H2 H 0.354(13) 0.533(4) 0.633(4) 0.046 Uiso 1 1 d D U . . .
O3 O 0.3729(10) 0.5401(3) 0.5447(8) 0.047(3) Uani 1 1 d D . . . .
O4 O 0.1159(10) 0.5405(3) 0.4786(9) 0.046(3) Uani 1 1 d D . . . .
H4 H 0.106(12) 0.533(4) 0.568(5) 0.055 Uiso 1 1 d D U . . .
O5 O 0.2197(10) 0.5997(3) 0.6284(9) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.288523 0.613923 0.653903 0.059 Uiso 1 1 calc R U . . .
H5B H 0.153035 0.616249 0.616720 0.059 Uiso 1 1 calc R U . . .
O6 O 0.1744(10) 0.5856(3) 0.8490(9) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.0346(15) 0.4980(5) 0.6719(12) 0.044(4) Uani 1 1 d . . . . .
C2 C -0.0481(14) 0.4837(5) 0.6007(12) 0.042(4) Uani 1 1 d . . . . .
C3 C -0.0964(15) 0.4503(5) 0.6204(13) 0.043(4) Uani 1 1 d . . . . .
H3 H -0.153916 0.440548 0.571425 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0628(15) 0.4302(5) 0.7114(14) 0.049(5) Uani 1 1 d . . . . .
C5 C 0.0240(14) 0.4446(5) 0.7788(12) 0.040(4) Uani 1 1 d . . . . .
H5 H 0.052001 0.431163 0.838047 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0719(13) 0.4787(5) 0.7618(13) 0.045(4) Uani 1 1 d . . . . .
C7 C -0.1177(16) 0.3951(5) 0.7353(14) 0.048(4) Uani 1 1 d . . . . .
C8 C -0.2195(15) 0.3855(5) 0.6605(13) 0.047(4) Uani 1 1 d . . . . .
H8A H -0.282251 0.402377 0.668924 0.071 Uiso 1 1 calc R U . . .
H8B H -0.243832 0.360660 0.673390 0.071 Uiso 1 1 calc R U . . .
H8C H -0.198661 0.387330 0.590400 0.071 Uiso 1 1 calc R U . . .
C9 C -0.1632(18) 0.3992(6) 0.8429(15) 0.060(5) Uani 1 1 d . . . . .
H9A H -0.214390 0.420211 0.841841 0.091 Uiso 1 1 calc R U . . .
H9B H -0.098476 0.402687 0.895793 0.091 Uiso 1 1 calc R U . . .
H9C H -0.205120 0.377192 0.858090 0.091 Uiso 1 1 calc R U . . .
C10 C -0.0267(19) 0.3633(6) 0.7462(17) 0.068(6) Uani 1 1 d . . . . .
H10A H -0.062640 0.341166 0.768808 0.102 Uiso 1 1 calc R U . . .
H10B H 0.037324 0.370159 0.796845 0.102 Uiso 1 1 calc R U . . .
H10C H 0.001481 0.358999 0.679771 0.102 Uiso 1 1 calc R U . . .
C11 C 0.1673(14) 0.4928(5) 0.8382(14) 0.044(4) Uani 1 1 d . . . . .
H11A H 0.150336 0.486235 0.908139 0.052 Uiso 1 1 calc R U . . .
H11B H 0.168879 0.519589 0.833869 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3595(14) 0.4961(5) 0.7586(12) 0.041(4) Uani 1 1 d . . . . .
C13 C 0.2849(14) 0.4783(5) 0.8228(12) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.3187(14) 0.4456(5) 0.8656(13) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.269507 0.433813 0.907872 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4225(16) 0.4285(5) 0.8504(13) 0.049(4) Uani 1 1 d . . . . .
C16 C 0.4871(13) 0.4466(5) 0.7841(12) 0.039(4) Uani 1 1 d . . . . .
H16 H 0.554948 0.435035 0.767726 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4611(14) 0.4792(5) 0.7408(12) 0.042(4) Uani 1 1 d . . . . .
C18 C 0.4626(16) 0.3937(6) 0.9060(14) 0.055(5) Uani 1 1 d . . . . .
C19 C 0.3687(18) 0.3767(5) 0.9648(19) 0.068(6) Uani 1 1 d . . . . .
H19A H 0.400927 0.356226 1.006160 0.102 Uiso 1 1 calc R U . . .
H19B H 0.305562 0.368097 0.915687 0.102 Uiso 1 1 calc R U . . .
H19C H 0.340179 0.395023 1.009805 0.102 Uiso 1 1 calc R U . . .
C20 C 0.5631(18) 0.4027(6) 0.9821(15) 0.060(5) Uani 1 1 d . . . . .
H20A H 0.539877 0.420239 1.032050 0.091 Uiso 1 1 calc R U . . .
H20B H 0.624131 0.413225 0.946368 0.091 Uiso 1 1 calc R U . . .
H20C H 0.591164 0.380531 1.017890 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5030(18) 0.3651(5) 0.8302(16) 0.058(5) Uani 1 1 d . . . . .
H21A H 0.554953 0.376694 0.786589 0.087 Uiso 1 1 calc R U . . .
H21B H 0.436447 0.355393 0.787240 0.087 Uiso 1 1 calc R U . . .
H21C H 0.542970 0.345310 0.869105 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5333(16) 0.4958(5) 0.6633(13) 0.047(4) Uani 1 1 d . . . . .
H22A H 0.534759 0.522525 0.672165 0.056 Uiso 1 1 calc R U . . .
H22B H 0.612792 0.486858 0.677707 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4070(16) 0.5090(5) 0.4981(12) 0.047(4) Uani 1 1 d . . . . .
C24 C 0.4902(13) 0.4872(5) 0.5554(11) 0.036(4) Uani 1 1 d . . . . .
C25 C 0.5271(13) 0.4565(5) 0.5102(13) 0.040(4) Uani 1 1 d . . . . .
H25 H 0.584670 0.442152 0.547409 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4840(13) 0.4453(5) 0.4122(12) 0.040(4) Uani 1 1 d . . . . .
C27 C 0.4045(16) 0.4677(6) 0.3584(13) 0.053(5) Uani 1 1 d . . . . .
H27 H 0.374497 0.461115 0.290673 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3661(15) 0.5004(5) 0.4016(13) 0.043(4) Uani 1 1 d . . . . .
C29 C 0.5251(15) 0.4096(5) 0.3622(15) 0.051(5) Uani 1 1 d . . . . .
C30 C 0.5147(16) 0.3780(5) 0.4410(16) 0.060(5) Uani 1 1 d . . . . .
H30A H 0.437571 0.377995 0.462425 0.090 Uiso 1 1 calc R U . . .
H30B H 0.571003 0.381682 0.501026 0.090 Uiso 1 1 calc R U . . .
H30C H 0.529174 0.354736 0.408685 0.090 Uiso 1 1 calc R U . . .
C31 C 0.6502(19) 0.4138(6) 0.3458(17) 0.070(6) Uani 1 1 d . . . . .
H31A H 0.674765 0.392634 0.308593 0.105 Uiso 1 1 calc R U . . .
H31B H 0.696632 0.415638 0.412430 0.105 Uiso 1 1 calc R U . . .
H31C H 0.659873 0.435837 0.305826 0.105 Uiso 1 1 calc R U . . .
C32 C 0.4520(16) 0.4008(6) 0.2626(13) 0.056(5) Uani 1 1 d . . . . .
H32A H 0.466751 0.418639 0.210213 0.084 Uiso 1 1 calc R U . . .
H32B H 0.370992 0.401626 0.273574 0.084 Uiso 1 1 calc R U . . .
H32C H 0.471003 0.376434 0.239533 0.084 Uiso 1 1 calc R U . . .
C33 C 0.2745(13) 0.5214(5) 0.3348(13) 0.044(4) Uani 1 1 d . . . . .
H33A H 0.274208 0.546858 0.359113 0.053 Uiso 1 1 calc R U . . .
H33B H 0.294577 0.521734 0.263466 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0839(14) 0.5157(5) 0.4102(13) 0.043(4) Uani 1 1 d . . . . .
C35 C 0.1593(14) 0.5064(5) 0.3345(11) 0.041(4) Uani 1 1 d . . . . .
C36 C 0.1184(13) 0.4804(5) 0.2609(12) 0.043(4) Uani 1 1 d . . . . .
H36 H 0.164499 0.475099 0.207717 0.051 Uiso 1 1 calc R U . . .
C37 C 0.0129(15) 0.4615(5) 0.2605(14) 0.050(5) Uani 1 1 d . . . . .
C38 C -0.0523(16) 0.4706(5) 0.3382(13) 0.047(4) Uani 1 1 d . . . . .
H38 H -0.123716 0.458610 0.339630 0.057 Uiso 1 1 calc R U . . .
C39 C -0.0202(15) 0.4960(4) 0.4145(13) 0.043(4) Uani 1 1 d . . . . .
C40 C -0.0300(16) 0.4356(5) 0.1769(13) 0.049(4) Uani 1 1 d . . . . .
C41 C 0.0574(17) 0.4271(6) 0.1033(15) 0.061(5) Uani 1 1 d . . . . .
H41A H 0.079930 0.449587 0.071191 0.092 Uiso 1 1 calc R U . . .
H41B H 0.023718 0.410334 0.050244 0.092 Uiso 1 1 calc R U . . .
H41C H 0.124830 0.415799 0.141157 0.092 Uiso 1 1 calc R U . . .
C42 C -0.1401(19) 0.4470(6) 0.1168(15) 0.061(5) Uani 1 1 d . . . . .
H42A H -0.197113 0.452058 0.163987 0.092 Uiso 1 1 calc R U . . .
H42B H -0.167919 0.427359 0.069962 0.092 Uiso 1 1 calc R U . . .
H42C H -0.127309 0.468851 0.077212 0.092 Uiso 1 1 calc R U . . .
C43 C -0.0475(18) 0.3978(6) 0.2292(15) 0.061(5) Uani 1 1 d . . . . .
H43A H 0.021834 0.391371 0.274088 0.092 Uiso 1 1 calc R U . . .
H43B H -0.062938 0.379105 0.176221 0.092 Uiso 1 1 calc R U . . .
H43C H -0.112372 0.399299 0.269907 0.092 Uiso 1 1 calc R U . . .
C44 C -0.0899(14) 0.5040(5) 0.5006(12) 0.044(4) Uani 1 1 d . . . . .
H44A H -0.170449 0.497174 0.479170 0.052 Uiso 1 1 calc R U . . .
H44B H -0.087790 0.530446 0.514108 0.052 Uiso 1 1 calc R U . . .
O7 O 0.2482(11) 0.6101(3) 0.4029(9) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.3154(16) 0.6418(5) 0.4126(13) 0.052(5) Uani 1 1 d . . . . .
H45A H 0.375118 0.641094 0.365077 0.062 Uiso 1 1 calc R U . . .
H45B H 0.352891 0.644422 0.483592 0.062 Uiso 1 1 calc R U . . .
C46 C 0.233(2) 0.6728(7) 0.3855(18) 0.077(7) Uani 1 1 d . . . . .
H46A H 0.195563 0.680728 0.445856 0.092 Uiso 1 1 calc R U . . .
H46B H 0.271948 0.693867 0.357922 0.092 Uiso 1 1 calc R U . . .
C47 C 0.147(2) 0.6562(6) 0.3046(17) 0.066(6) Uani 1 1 d . . . . .
H47A H 0.172973 0.658570 0.235616 0.080 Uiso 1 1 calc R U . . .
H47B H 0.071239 0.667792 0.304245 0.080 Uiso 1 1 calc R U . . .
C48 C 0.1429(18) 0.6163(6) 0.3366(18) 0.069(6) Uani 1 1 d . . . . .
H48A H 0.075593 0.611623 0.373748 0.083 Uiso 1 1 calc R U . . .
H48B H 0.138613 0.600195 0.275751 0.083 Uiso 1 1 calc R U . . .
Li3 Li 0.508(2) 0.6216(12) 0.730(2) 0.064(10) Uani 1 1 d . . . . .
Li4 Li 0.452(2) 0.6067(8) 0.951(2) 0.050(7) Uani 1 1 d . . . . .
O8 O 0.3708(9) 0.6484(3) 0.7344(8) 0.043(3) Uani 1 1 d D . . . .
H8 H 0.361(11) 0.644(5) 0.825(4) 0.052 Uiso 1 1 d D U . . .
O9 O 0.6206(9) 0.6480(3) 0.8014(8) 0.041(3) Uani 1 1 d D . . . .
O10 O 0.5776(10) 0.6387(3) 0.9759(8) 0.047(3) Uani 1 1 d D . . . .
H10 H 0.605(13) 0.642(5) 0.890(5) 0.056 Uiso 1 1 d D U . . .
O11 O 0.3277(10) 0.6379(3) 0.9077(8) 0.044(3) Uani 1 1 d D . . . .
O12 O 0.4773(10) 0.5800(3) 0.8264(9) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.408938 0.565841 0.799641 0.058 Uiso 1 1 calc R U . . .
H12B H 0.543978 0.563592 0.838459 0.058 Uiso 1 1 calc R U . . .
O13 O 0.5220(12) 0.5939(3) 0.6049(9) 0.057(3) Uani 1 1 d . . . . .
C49 C 0.3387(15) 0.6809(5) 0.6912(13) 0.044(4) Uani 1 1 d . . . . .
C50 C 0.2341(15) 0.6981(5) 0.7083(12) 0.045(4) Uani 1 1 d . . . . .
C51 C 0.1979(17) 0.7289(5) 0.6577(12) 0.045(4) Uani 1 1 d . . . . .
H51 H 0.126635 0.739190 0.669929 0.054 Uiso 1 1 calc R U . . .
C52 C 0.2629(18) 0.7461(5) 0.5875(14) 0.053(5) Uani 1 1 d . . . . .
C53 C 0.3669(15) 0.7303(5) 0.5756(13) 0.045(4) Uani 1 1 d . . . . .
H53 H 0.411413 0.740906 0.527259 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4113(13) 0.6998(5) 0.6296(12) 0.037(4) Uani 1 1 d . . . . .
C55 C 0.2138(15) 0.7798(5) 0.5269(14) 0.052(5) Uani 1 1 d . . . . .
C56 C 0.2063(17) 0.8108(5) 0.6018(16) 0.059(5) Uani 1 1 d . . . . .
H56A H 0.159526 0.803392 0.655526 0.089 Uiso 1 1 calc R U . . .
H56B H 0.171152 0.831953 0.565324 0.089 Uiso 1 1 calc R U . . .
H56C H 0.283274 0.817207 0.632993 0.089 Uiso 1 1 calc R U . . .
C57 C 0.0965(18) 0.7723(7) 0.4723(16) 0.068(6) Uani 1 1 d . . . . .
H57A H 0.040870 0.771109 0.522484 0.102 Uiso 1 1 calc R U . . .
H57B H 0.097387 0.749071 0.435841 0.102 Uiso 1 1 calc R U . . .
H57C H 0.075106 0.791790 0.423045 0.102 Uiso 1 1 calc R U . . .
C58 C 0.292(2) 0.7889(6) 0.4440(19) 0.075(6) Uani 1 1 d . . . . .
H58A H 0.263774 0.810954 0.407417 0.113 Uiso 1 1 calc R U . . .
H58B H 0.291187 0.768699 0.395351 0.113 Uiso 1 1 calc R U . . .
H58C H 0.369929 0.792956 0.476189 0.113 Uiso 1 1 calc R U . . .
C59 C 0.5289(14) 0.6863(5) 0.6149(12) 0.045(4) Uani 1 1 d . . . . .
H59A H 0.547787 0.693628 0.546148 0.054 Uiso 1 1 calc R U . . .
H59B H 0.529499 0.659416 0.617867 0.054 Uiso 1 1 calc R U . . .
C60 C 0.6581(14) 0.6831(5) 0.7838(12) 0.042(4) Uani 1 1 d . . . . .
C61 C 0.6209(15) 0.7014(5) 0.6976(13) 0.049(4) Uani 1 1 d . . . . .
C62 C 0.6581(14) 0.7373(5) 0.6848(12) 0.042(4) Uani 1 1 d . . . . .
H62 H 0.627178 0.750982 0.626889 0.050 Uiso 1 1 calc R U . . .
C63 C 0.7403(13) 0.7529(5) 0.7571(12) 0.041(4) Uani 1 1 d . . . . .
C64 C 0.7804(14) 0.7337(5) 0.8428(12) 0.038(4) Uani 1 1 d . . . . .
H64 H 0.836602 0.744161 0.891653 0.046 Uiso 1 1 calc R U . . .
C65 C 0.7397(14) 0.6989(4) 0.8594(12) 0.036(4) Uani 1 1 d . . . . .
C66 C 0.7861(15) 0.7919(5) 0.7405(15) 0.051(5) Uani 1 1 d . . . . .
C67 C 0.7247(18) 0.8104(6) 0.6468(17) 0.066(5) Uani 1 1 d . . . . .
H67A H 0.642013 0.809637 0.650525 0.099 Uiso 1 1 calc R U . . .
H67B H 0.742494 0.797715 0.584781 0.099 Uiso 1 1 calc R U . . .
H67C H 0.749970 0.835686 0.644514 0.099 Uiso 1 1 calc R U . . .
C68 C 0.9150(17) 0.7891(6) 0.7275(18) 0.069(6) Uani 1 1 d . . . . .
H68A H 0.925169 0.773842 0.667977 0.103 Uiso 1 1 calc R U . . .
H68B H 0.956000 0.778302 0.789253 0.103 Uiso 1 1 calc R U . . .
H68C H 0.945501 0.813431 0.716985 0.103 Uiso 1 1 calc R U . . .
C69 C 0.772(2) 0.8153(6) 0.8365(16) 0.073(6) Uani 1 1 d . . . . .
H69A H 0.795091 0.840366 0.824050 0.109 Uiso 1 1 calc R U . . .
H69B H 0.821144 0.805471 0.895577 0.109 Uiso 1 1 calc R U . . .
H69C H 0.692369 0.814812 0.850644 0.109 Uiso 1 1 calc R U . . .
C70 C 0.7853(15) 0.6784(5) 0.9581(14) 0.048(4) Uani 1 1 d . . . . .
H70A H 0.788815 0.652067 0.943425 0.058 Uiso 1 1 calc R U . . .
H70B H 0.863749 0.686832 0.981690 0.058 Uiso 1 1 calc R U . . .
C71 C 0.6075(15) 0.6662(5) 1.0441(12) 0.042(4) Uani 1 1 d . . . . .
C72 C 0.7080(13) 0.6849(5) 1.0423(12) 0.043(4) Uani 1 1 d . . . . .
C73 C 0.7381(15) 0.7119(5) 1.1149(12) 0.045(4) Uani 1 1 d . . . . .
H73 H 0.807439 0.724899 1.112256 0.054 Uiso 1 1 calc R U . . .
C74 C 0.6687(15) 0.7201(5) 1.1915(12) 0.042(4) Uani 1 1 d . . . . .
C75 C 0.5683(17) 0.7009(6) 1.1909(14) 0.058(5) Uani 1 1 d . . . . .
H75 H 0.520202 0.705823 1.242865 0.070 Uiso 1 1 calc R U . . .
C76 C 0.5341(13) 0.6747(4) 1.1176(14) 0.039(4) Uani 1 1 d . . . . .
C77 C 0.7081(14) 0.7495(5) 1.2732(11) 0.041(4) Uani 1 1 d . . . . .
C78 C 0.750(2) 0.7839(7) 1.2227(17) 0.075(6) Uani 1 1 d . . . . .
H78A H 0.810649 0.777378 1.180309 0.112 Uiso 1 1 calc R U . . .
H78B H 0.780384 0.801057 1.275956 0.112 Uiso 1 1 calc R U . . .
H78C H 0.686287 0.795067 1.179547 0.112 Uiso 1 1 calc R U . . .
C79 C 0.807(2) 0.7340(7) 1.3460(16) 0.079(7) Uani 1 1 d . . . . .
H79A H 0.778983 0.714124 1.386148 0.118 Uiso 1 1 calc R U . . .
H79B H 0.839434 0.753121 1.392421 0.118 Uiso 1 1 calc R U . . .
H79C H 0.866558 0.724727 1.305995 0.118 Uiso 1 1 calc R U . . .
C80 C 0.613(2) 0.7592(7) 1.3387(18) 0.075(7) Uani 1 1 d . . . . .
H80A H 0.543775 0.765484 1.294054 0.113 Uiso 1 1 calc R U . . .
H80B H 0.637428 0.780039 1.382469 0.113 Uiso 1 1 calc R U . . .
H80C H 0.598158 0.738417 1.381724 0.113 Uiso 1 1 calc R U . . .
C81 C 0.4168(15) 0.6573(6) 1.1181(12) 0.055(5) Uani 1 1 d . . . . .
H81A H 0.419404 0.632113 1.091841 0.066 Uiso 1 1 calc R U . . .
H81B H 0.397224 0.656060 1.189538 0.066 Uiso 1 1 calc R U . . .
C82 C 0.2843(14) 0.6691(4) 0.9539(14) 0.040(4) Uani 1 1 d . . . . .
C83 C 0.3260(14) 0.6779(4) 1.0540(12) 0.040(4) Uani 1 1 d . . . . .
C84 C 0.2784(16) 0.7084(5) 1.0953(14) 0.046(4) Uani 1 1 d . . . . .
H84 H 0.304319 0.714248 1.164576 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1984(17) 0.7305(5) 1.0455(15) 0.051(5) Uani 1 1 d . . . . .
C86 C 0.1591(17) 0.7200(5) 0.9420(13) 0.050(5) Uani 1 1 d . . . . .
H86 H 0.104005 0.734622 0.902493 0.060 Uiso 1 1 calc R U . . .
C87 C 0.2007(15) 0.6886(5) 0.8982(14) 0.051(5) Uani 1 1 d . . . . .
C88 C 0.1499(13) 0.7646(6) 1.0947(13) 0.049(5) Uani 1 1 d . . . . .
C89 C 0.2476(17) 0.7869(6) 1.1415(16) 0.062(5) Uani 1 1 d . . . . .
H89A H 0.295551 0.794021 1.088410 0.092 Uiso 1 1 calc R U . . .
H89B H 0.293269 0.772644 1.194374 0.092 Uiso 1 1 calc R U . . .
H89C H 0.218405 0.808680 1.172684 0.092 Uiso 1 1 calc R U . . .
C90 C 0.0826(15) 0.7496(5) 1.1803(14) 0.050(4) Uani 1 1 d . . . . .
H90A H 0.046437 0.769776 1.213274 0.075 Uiso 1 1 calc R U . . .
H90B H 0.135087 0.736821 1.231408 0.075 Uiso 1 1 calc R U . . .
H90C H 0.023537 0.732746 1.150461 0.075 Uiso 1 1 calc R U . . .
C91 C 0.0676(17) 0.7858(6) 1.0249(15) 0.064(5) Uani 1 1 d . . . . .
H91A H 0.054085 0.809329 1.056190 0.095 Uiso 1 1 calc R U . . .
H91B H -0.004685 0.772449 1.012567 0.095 Uiso 1 1 calc R U . . .
H91C H 0.099042 0.789630 0.959597 0.095 Uiso 1 1 calc R U . . .
C92 C 0.1607(16) 0.6814(6) 0.7854(12) 0.050(4) Uani 1 1 d . . . . .
H92A H 0.081679 0.690732 0.770313 0.059 Uiso 1 1 calc R U . . .
H92B H 0.157863 0.654786 0.774364 0.059 Uiso 1 1 calc R U . . .
O14 O 0.4502(11) 0.5674(3) 1.0507(9) 0.052(3) Uani 1 1 d . . . . .
C93 C 0.552(2) 0.5601(5) 1.1172(16) 0.066(6) Uani 1 1 d . . . . .
H93A H 0.557050 0.576077 1.178266 0.079 Uiso 1 1 calc R U . . .
H93B H 0.620570 0.563973 1.081178 0.079 Uiso 1 1 calc R U . . .
C94 C 0.542(2) 0.5177(7) 1.1504(18) 0.079(7) Uani 1 1 d . . . . .
H94A H 0.615618 0.504809 1.149374 0.095 Uiso 1 1 calc R U . . .
H94B H 0.515927 0.515373 1.219313 0.095 Uiso 1 1 calc R U . . .
C95 C 0.454(2) 0.5040(5) 1.0691(16) 0.062(6) Uani 1 1 d . . . . .
H95A H 0.409122 0.484174 1.095857 0.074 Uiso 1 1 calc R U . . .
H95B H 0.490902 0.494728 1.009891 0.074 Uiso 1 1 calc R U . . .
C96 C 0.3798(17) 0.5357(6) 1.0383(15) 0.064(6) Uani 1 1 d . . . . .
H96A H 0.346316 0.533276 0.965938 0.076 Uiso 1 1 calc R U . . .
H96B H 0.316628 0.537379 1.082052 0.076 Uiso 1 1 calc R U . . .
O15 O 0.1615(15) 0.3589(5) 0.5699(11) 0.078(4) Uani 1 1 d . . . . .
C97 C 0.0982(18) 0.3800(6) 0.4944(15) 0.061(5) Uani 1 1 d . . . . .
H97A H 0.027845 0.389292 0.520336 0.073 Uiso 1 1 calc R U . . .
H97B H 0.075787 0.365162 0.432431 0.073 Uiso 1 1 calc R U . . .
C98 C 0.1728(17) 0.4110(5) 0.4690(15) 0.053(5) Uani 1 1 d . . . . .
H98A H 0.229167 0.403508 0.422315 0.063 Uiso 1 1 calc R U . . .
H98B H 0.127517 0.431802 0.438924 0.063 Uiso 1 1 calc R U . . .
C99 C 0.228(2) 0.4190(7) 0.5740(18) 0.076(7) Uani 1 1 d . . . . .
H99A H 0.177918 0.434409 0.611823 0.091 Uiso 1 1 calc R U . . .
H99B H 0.301983 0.431616 0.571370 0.091 Uiso 1 1 calc R U . . .
C100 C 0.246(2) 0.3823(8) 0.6242(16) 0.083(7) Uani 1 1 d . . . . .
H10D H 0.323969 0.373232 0.618128 0.099 Uiso 1 1 calc R U . . .
H10E H 0.234535 0.383692 0.697740 0.099 Uiso 1 1 calc R U . . .
O16 O 0.4346(13) 0.8080(4) 0.9684(11) 0.071(4) Uani 1 1 d . . . . .
C101 C 0.5067(16) 0.7761(6) 0.9925(14) 0.056(5) Uani 1 1 d . . . . .
H10F H 0.490974 0.765030 1.058248 0.067 Uiso 1 1 calc R U . . .
H10G H 0.588817 0.782548 0.996841 0.067 Uiso 1 1 calc R U . . .
C102 C 0.4743(18) 0.7505(6) 0.9042(18) 0.069(6) Uani 1 1 d . . . . .
H10H H 0.412433 0.733781 0.919574 0.083 Uiso 1 1 calc R U . . .
H10I H 0.540950 0.735987 0.888227 0.083 Uiso 1 1 calc R U . . .
C103 C 0.4337(19) 0.7757(6) 0.8164(14) 0.062(6) Uani 1 1 d . . . . .
H10J H 0.498761 0.785657 0.783505 0.075 Uiso 1 1 calc R U . . .
H10K H 0.380403 0.763220 0.763960 0.075 Uiso 1 1 calc R U . . .
C104 C 0.3745(19) 0.8046(6) 0.8697(16) 0.063(5) Uani 1 1 d . . . . .
H10L H 0.375686 0.827804 0.831915 0.076 Uiso 1 1 calc R U . . .
H10M H 0.293951 0.797687 0.874536 0.076 Uiso 1 1 calc R U . . .
O17 O 0.6468(13) 0.6058(4) 0.4469(12) 0.076(4) Uani 1 1 d . . . . .
C105 C 0.643(2) 0.6324(7) 0.3655(17) 0.074(7) Uani 1 1 d . . . . .
H10N H 0.652801 0.657349 0.393038 0.089 Uiso 1 1 calc R U . . .
H10O H 0.569940 0.630955 0.319825 0.089 Uiso 1 1 calc R U . . .
C106 C 0.744(2) 0.6209(7) 0.3102(18) 0.078(7) Uani 1 1 d . . . . .
H10P H 0.724771 0.623945 0.235284 0.093 Uiso 1 1 calc R U . . .
H10Q H 0.811062 0.636111 0.332807 0.093 Uiso 1 1 calc R U . . .
C107 C 0.7697(17) 0.5815(7) 0.3351(18) 0.075(7) Uani 1 1 d . . . . .
H10R H 0.849157 0.578418 0.367682 0.090 Uiso 1 1 calc R U . . .
H10S H 0.757726 0.566148 0.272974 0.090 Uiso 1 1 calc R U . . .
C108 C 0.680(2) 0.5725(7) 0.4123(17) 0.073(6) Uani 1 1 d . . . . .
H10T H 0.613846 0.559212 0.377260 0.087 Uiso 1 1 calc R U . . .
H10U H 0.715609 0.557558 0.470038 0.087 Uiso 1 1 calc R U . . .
O18 O 0.0444(13) 0.5738(4) 1.0031(11) 0.068(4) Uani 1 1 d . . . . .
C109 C 0.0131(19) 0.6092(7) 1.0449(16) 0.069(6) Uani 1 1 d . . . . .
H10V H -0.021320 0.625412 0.989487 0.083 Uiso 1 1 calc R U . . .
H10W H 0.080938 0.621389 1.081310 0.083 Uiso 1 1 calc R U . . .
C110 C -0.071(2) 0.6000(7) 1.1164(18) 0.079(7) Uani 1 1 d . . . . .
H11C H -0.149528 0.605058 1.084411 0.094 Uiso 1 1 calc R U . . .
H11D H -0.056579 0.614626 1.179908 0.094 Uiso 1 1 calc R U . . .
C111 C -0.0562(19) 0.5577(7) 1.1423(17) 0.075(7) Uani 1 1 d . . . . .
H11E H -0.040317 0.553364 1.217009 0.090 Uiso 1 1 calc R U . . .
H11F H -0.124174 0.543534 1.114497 0.090 Uiso 1 1 calc R U . . .
C112 C 0.050(2) 0.5492(7) 1.0848(15) 0.071(6) Uani 1 1 d . . . . .
H11G H 0.121836 0.552493 1.130976 0.086 Uiso 1 1 calc R U . . .
H11H H 0.046961 0.523864 1.059085 0.086 Uiso 1 1 calc R U . . .
O19 O 0.0151(11) 0.6302(4) 0.5702(11) 0.064(4) Uani 1 1 d . . . . .
C113 C -0.0244(16) 0.6667(5) 0.5421(15) 0.052(5) Uani 1 1 d . . . . .
H11I H -0.045352 0.668522 0.467054 0.063 Uiso 1 1 calc R U . . .
H11J H 0.035784 0.684797 0.563191 0.063 Uiso 1 1 calc R U . . .
C114 C -0.1325(17) 0.6729(6) 0.6013(16) 0.060(5) Uani 1 1 d . . . . .
H11K H -0.122812 0.694676 0.645773 0.072 Uiso 1 1 calc R U . . .
H11L H -0.202891 0.675703 0.552944 0.072 Uiso 1 1 calc R U . . .
C115 C -0.136(2) 0.6387(6) 0.6641(18) 0.072(6) Uani 1 1 d . . . . .
H11M H -0.102046 0.642997 0.735472 0.087 Uiso 1 1 calc R U . . .
H11N H -0.216559 0.630626 0.665633 0.087 Uiso 1 1 calc R U . . .
C116 C -0.0704(19) 0.6109(8) 0.614(2) 0.087(8) Uani 1 1 d . . . . .
H11O H -0.035844 0.593174 0.665316 0.104 Uiso 1 1 calc R U . . .
H11P H -0.120350 0.597715 0.560839 0.104 Uiso 1 1 calc R U . . .
O20 O 0.6826(12) 0.5501(4) 0.8915(12) 0.070(4) Uani 1 1 d . . . . .
C117 C 0.7165(17) 0.5131(6) 0.9044(15) 0.057(5) Uani 1 1 d . . . . .
H11Q H 0.655391 0.496880 0.872656 0.068 Uiso 1 1 calc R U . . .
H11R H 0.731341 0.507091 0.978271 0.068 Uiso 1 1 calc R U . . .
C118 C 0.821(2) 0.5084(5) 0.8544(18) 0.067(6) Uani 1 1 d . . . . .
H11S H 0.816033 0.486271 0.811329 0.081 Uiso 1 1 calc R U . . .
H11T H 0.888759 0.506381 0.906161 0.081 Uiso 1 1 calc R U . . .
C119 C 0.829(2) 0.5420(8) 0.7890(18) 0.090(9) Uani 1 1 d . . . . .
H11U H 0.910160 0.548835 0.784667 0.108 Uiso 1 1 calc R U . . .
H11V H 0.790475 0.538355 0.718854 0.108 Uiso 1 1 calc R U . . .
C120 C 0.7713(18) 0.5690(6) 0.8444(18) 0.066(6) Uani 1 1 d . . . . .
H12C H 0.737388 0.587956 0.796884 0.079 Uiso 1 1 calc R U . . .
H12D H 0.825645 0.580691 0.897476 0.079 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 0.0034 0.0017 '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 -0.0001 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 '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 O6 123.4(17) . . ?
O1 Li1 O5 106.7(14) . . ?
O6 Li1 O5 102.4(14) . . ?
O1 Li1 O2 104.2(14) . . ?
O6 Li1 O2 115.9(15) . . ?
O5 Li1 O2 101.9(14) . . ?
O4 Li2 O7 114.9(13) . . ?
O4 Li2 O3 105.3(14) . . ?
O7 Li2 O3 123.4(15) . . ?
O4 Li2 O5 105.6(14) . . ?
O7 Li2 O5 101.5(14) . . ?
O3 Li2 O5 104.2(11) . . ?
C1 O1 Li1 134.5(13) . . ?
C1 O1 H4 110(8) . . ?
Li1 O1 H4 99(8) . . ?
C12 O2 Li1 131.3(13) . . ?
C12 O2 H2 110(7) . . ?
Li1 O2 H2 103(7) . . ?
C23 O3 Li2 128.7(13) . . ?
C23 O3 H2 109(7) . . ?
Li2 O3 H2 100(7) . . ?
C34 O4 Li2 134.5(14) . . ?
C34 O4 H4 116(8) . . ?
Li2 O4 H4 98(8) . . ?
Li1 O5 Li2 100.7(12) . . ?
Li1 O5 H5A 111.6 . . ?
Li2 O5 H5A 111.6 . . ?
Li1 O5 H5B 111.6 . . ?
Li2 O5 H5B 111.6 . . ?
H5A O5 H5B 109.4 . . ?
O1 C1 C2 118.7(14) . . ?
O1 C1 C6 120.6(15) . . ?
C2 C1 C6 120.6(16) . . ?
C1 C2 C3 118.9(15) . . ?
C1 C2 C44 121.9(16) . . ?
C3 C2 C44 119.2(15) . . ?
C2 C3 C4 122.3(17) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.1(16) . . ?
C5 C4 C7 120.3(16) . . ?
C3 C4 C7 122.6(16) . . ?
C4 C5 C6 121.6(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.4(16) . . ?
C5 C6 C11 118.8(15) . . ?
C1 C6 C11 121.6(16) . . ?
C4 C7 C8 113.4(15) . . ?
C4 C7 C9 107.7(16) . . ?
C8 C7 C9 106.4(15) . . ?
C4 C7 C10 110.8(16) . . ?
C8 C7 C10 111.6(16) . . ?
C9 C7 C10 106.5(16) . . ?
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 . . ?
C6 C11 C13 114.4(14) . . ?
C6 C11 H11A 108.7 . . ?
C13 C11 H11A 108.7 . . ?
C6 C11 H11B 108.7 . . ?
C13 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C17 121.3(14) . . ?
O2 C12 C13 119.5(15) . . ?
C17 C12 C13 119.0(16) . . ?
C14 C13 C12 118.2(16) . . ?
C14 C13 C11 118.8(15) . . ?
C12 C13 C11 122.8(16) . . ?
C13 C14 C15 123.5(16) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 114.8(16) . . ?
C16 C15 C18 122.8(16) . . ?
C14 C15 C18 122.4(15) . . ?
C17 C16 C15 125.2(16) . . ?
C17 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C16 C17 C12 119.1(15) . . ?
C16 C17 C22 121.4(15) . . ?
C12 C17 C22 119.1(16) . . ?
C20 C18 C15 108.2(16) . . ?
C20 C18 C19 108.1(17) . . ?
C15 C18 C19 112.2(16) . . ?
C20 C18 C21 107.5(16) . . ?
C15 C18 C21 111.3(15) . . ?
C19 C18 C21 109.3(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 113.2(14) . . ?
C24 C22 H22A 108.9 . . ?
C17 C22 H22A 108.9 . . ?
C24 C22 H22B 108.9 . . ?
C17 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C28 C23 O3 121.6(16) . . ?
C28 C23 C24 121.3(17) . . ?
O3 C23 C24 117.1(15) . . ?
C25 C24 C23 118.2(15) . . ?
C25 C24 C22 120.0(14) . . ?
C23 C24 C22 121.7(16) . . ?
C24 C25 C26 123.0(15) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 116.9(17) . . ?
C27 C26 C29 120.6(15) . . ?
C25 C26 C29 122.4(15) . . ?
C26 C27 C28 121.9(16) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 118.6(17) . . ?
C23 C28 C33 125.5(16) . . ?
C27 C28 C33 115.8(15) . . ?
C32 C29 C31 111.4(17) . . ?
C32 C29 C30 109.4(16) . . ?
C31 C29 C30 108.5(16) . . ?
C32 C29 C26 111.5(14) . . ?
C31 C29 C26 108.7(15) . . ?
C30 C29 C26 107.2(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.9(15) . . ?
C35 C33 H33A 108.8 . . ?
C28 C33 H33A 108.8 . . ?
C35 C33 H33B 108.8 . . ?
C28 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C39 120.7(15) . . ?
O4 C34 C35 119.2(15) . . ?
C39 C34 C35 120.0(16) . . ?
C36 C35 C34 116.4(15) . . ?
C36 C35 C33 120.2(15) . . ?
C34 C35 C33 123.3(16) . . ?
C35 C36 C37 124.5(16) . . ?
C35 C36 H36 117.8 . . ?
C37 C36 H36 117.8 . . ?
C38 C37 C36 115.8(17) . . ?
C38 C37 C40 121.5(16) . . ?
C36 C37 C40 122.5(16) . . ?
C37 C38 C39 124.2(16) . . ?
C37 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
C38 C39 C34 118.6(15) . . ?
C38 C39 C44 123.1(16) . . ?
C34 C39 C44 118.2(16) . . ?
C37 C40 C42 114.1(16) . . ?
C37 C40 C41 113.6(15) . . ?
C42 C40 C41 109.3(15) . . ?
C37 C40 C43 107.1(15) . . ?
C42 C40 C43 109.2(16) . . ?
C41 C40 C43 102.9(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 113.4(14) . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44B 108.9 . . ?
C2 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 O7 C48 111.0(14) . . ?
C45 O7 Li2 127.3(13) . . ?
C48 O7 Li2 115.6(14) . . ?
O7 C45 C46 105.3(15) . . ?
O7 C45 H45A 110.7 . . ?
C46 C45 H45A 110.7 . . ?
O7 C45 H45B 110.7 . . ?
C46 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C47 C46 C45 103(2) . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46B 111.2 . . ?
C45 C46 H46B 111.2 . . ?
H46A C46 H46B 109.2 . . ?
C46 C47 C48 103.7(18) . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
O7 C48 C47 105.2(16) . . ?
O7 C48 H48A 110.7 . . ?
C47 C48 H48A 110.7 . . ?
O7 C48 H48B 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
O9 Li3 O8 106(2) . . ?
O9 Li3 O13 125.9(15) . . ?
O8 Li3 O13 116.9(16) . . ?
O9 Li3 O12 104.3(16) . . ?
O8 Li3 O12 99.2(12) . . ?
O13 Li3 O12 99.6(19) . . ?
O10 Li4 O11 103.6(16) . . ?
O10 Li4 O14 114.2(14) . . ?
O11 Li4 O14 125.8(17) . . ?
O10 Li4 O12 105.5(16) . . ?
O11 Li4 O12 103.9(14) . . ?
O14 Li4 O12 101.7(15) . . ?
C49 O8 Li3 129.9(15) . . ?
C49 O8 H8 118(9) . . ?
Li3 O8 H8 98(7) . . ?
C60 O9 Li3 129.5(16) . . ?
C60 O9 H10 115(9) . . ?
Li3 O9 H10 102(9) . . ?
C71 O10 Li4 135.4(14) . . ?
C71 O10 H10 118(9) . . ?
Li4 O10 H10 100(8) . . ?
C82 O11 Li4 131.7(13) . . ?
C82 O11 H8 114(9) . . ?
Li4 O11 H8 94(8) . . ?
Li4 O12 Li3 101.4(15) . . ?
Li4 O12 H12A 111.5 . . ?
Li3 O12 H12A 111.5 . . ?
Li4 O12 H12B 111.5 . . ?
Li3 O12 H12B 111.5 . . ?
H12A O12 H12B 109.3 . . ?
O8 C49 C54 120.8(15) . . ?
O8 C49 C50 122.1(16) . . ?
C54 C49 C50 117.1(16) . . ?
C51 C50 C49 121.5(16) . . ?
C51 C50 C92 119.4(17) . . ?
C49 C50 C92 119.1(16) . . ?
C50 C51 C52 122.1(18) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 115.9(16) . . ?
C53 C52 C55 124.4(16) . . ?
C51 C52 C55 119.7(18) . . ?
C52 C53 C54 124.6(16) . . ?
C52 C53 H53 117.7 . . ?
C54 C53 H53 117.7 . . ?
C53 C54 C49 117.9(15) . . ?
C53 C54 C59 120.0(14) . . ?
C49 C54 C59 122.0(15) . . ?
C57 C55 C56 109.3(16) . . ?
C57 C55 C58 106.9(17) . . ?
C56 C55 C58 112.1(17) . . ?
C57 C55 C52 111.5(16) . . ?
C56 C55 C52 108.4(15) . . ?
C58 C55 C52 108.7(16) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 C61 111.8(15) . . ?
C54 C59 H59A 109.3 . . ?
C61 C59 H59A 109.3 . . ?
C54 C59 H59B 109.3 . . ?
C61 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 O9 121.6(16) . . ?
C61 C60 C65 120.7(17) . . ?
O9 C60 C65 117.6(13) . . ?
C60 C61 C62 119.5(17) . . ?
C60 C61 C59 123.0(17) . . ?
C62 C61 C59 117.1(15) . . ?
C63 C62 C61 120.3(15) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.6(17) . . ?
C64 C63 C66 120.0(15) . . ?
C62 C63 C66 120.5(15) . . ?
C63 C64 C65 120.8(16) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C60 118.9(15) . . ?
C64 C65 C70 119.2(15) . . ?
C60 C65 C70 122.0(14) . . ?
C67 C66 C68 108.9(16) . . ?
C67 C66 C69 109.0(17) . . ?
C68 C66 C69 108.6(18) . . ?
C67 C66 C63 112.7(15) . . ?
C68 C66 C63 108.2(15) . . ?
C69 C66 C63 109.3(15) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C65 110.6(14) . . ?
C72 C70 H70A 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C72 C70 H70B 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
O10 C71 C72 121.3(14) . . ?
O10 C71 C76 118.9(15) . . ?
C72 C71 C76 119.9(16) . . ?
C71 C72 C73 120.0(15) . . ?
C71 C72 C70 121.3(16) . . ?
C73 C72 C70 118.6(16) . . ?
C72 C73 C74 121.5(17) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C73 117.0(17) . . ?
C75 C74 C77 123.4(15) . . ?
C73 C74 C77 119.6(15) . . ?
C74 C75 C76 122.9(16) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C75 C76 C71 118.7(16) . . ?
C75 C76 C81 118.8(16) . . ?
C71 C76 C81 122.5(16) . . ?
C80 C77 C79 106.8(16) . . ?
C80 C77 C78 109.9(18) . . ?
C79 C77 C78 108.5(16) . . ?
C80 C77 C74 111.8(14) . . ?
C79 C77 C74 108.5(15) . . ?
C78 C77 C74 111.1(14) . . ?
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 . . ?
C83 C81 C76 112.0(16) . . ?
C83 C81 H81A 109.2 . . ?
C76 C81 H81A 109.2 . . ?
C83 C81 H81B 109.2 . . ?
C76 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C87 C82 C83 122.8(16) . . ?
C87 C82 O11 117.9(15) . . ?
C83 C82 O11 119.2(15) . . ?
C82 C83 C84 116.3(16) . . ?
C82 C83 C81 124.7(16) . . ?
C84 C83 C81 119.1(15) . . ?
C85 C84 C83 125.7(17) . . ?
C85 C84 H84 117.1 . . ?
C83 C84 H84 117.1 . . ?
C84 C85 C86 115.3(17) . . ?
C84 C85 C88 123.6(16) . . ?
C86 C85 C88 121.1(16) . . ?
C87 C86 C85 121.1(17) . . ?
C87 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C82 C87 C86 118.6(16) . . ?
C82 C87 C92 123.8(16) . . ?
C86 C87 C92 117.1(16) . . ?
C91 C88 C89 112.7(19) . . ?
C91 C88 C90 106.6(14) . . ?
C89 C88 C90 109.4(15) . . ?
C91 C88 C85 114.6(15) . . ?
C89 C88 C85 108.4(14) . . ?
C90 C88 C85 104.8(16) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C87 C92 C50 115.8(15) . . ?
C87 C92 H92A 108.3 . . ?
C50 C92 H92A 108.3 . . ?
C87 C92 H92B 108.3 . . ?
C50 C92 H92B 108.3 . . ?
H92A C92 H92B 107.4 . . ?
C93 O14 C96 110.5(14) . . ?
C93 O14 Li4 118.8(14) . . ?
C96 O14 Li4 125.2(13) . . ?
O14 C93 C94 105.3(17) . . ?
O14 C93 H93A 110.7 . . ?
C94 C93 H93A 110.7 . . ?
O14 C93 H93B 110.7 . . ?
C94 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
C95 C94 C93 101.5(17) . . ?
C95 C94 H94A 111.5 . . ?
C93 C94 H94A 111.5 . . ?
C95 C94 H94B 111.5 . . ?
C93 C94 H94B 111.5 . . ?
H94A C94 H94B 109.3 . . ?
C94 C95 C96 105.6(18) . . ?
C94 C95 H95A 110.6 . . ?
C96 C95 H95A 110.6 . . ?
C94 C95 H95B 110.6 . . ?
C96 C95 H95B 110.6 . . ?
H95A C95 H95B 108.8 . . ?
O14 C96 C95 107.1(16) . . ?
O14 C96 H96A 110.3 . . ?
C95 C96 H96A 110.3 . . ?
O14 C96 H96B 110.3 . . ?
C95 C96 H96B 110.3 . . ?
H96A C96 H96B 108.6 . . ?
C97 O15 C100 107.5(18) . . ?
O15 C97 C98 107.4(17) . . ?
O15 C97 H97A 110.2 . . ?
C98 C97 H97A 110.2 . . ?
O15 C97 H97B 110.2 . . ?
C98 C97 H97B 110.2 . . ?
H97A C97 H97B 108.5 . . ?
C99 C98 C97 98.7(17) . . ?
C99 C98 H98A 112.0 . . ?
C97 C98 H98A 112.0 . . ?
C99 C98 H98B 112.0 . . ?
C97 C98 H98B 112.0 . . ?
H98A C98 H98B 109.7 . . ?
C98 C99 C100 104.6(18) . . ?
C98 C99 H99A 110.8 . . ?
C100 C99 H99A 110.8 . . ?
C98 C99 H99B 110.8 . . ?
C100 C99 H99B 110.8 . . ?
H99A C99 H99B 108.9 . . ?
O15 C100 C99 105.4(17) . . ?
O15 C100 H10D 110.7 . . ?
C99 C100 H10D 110.7 . . ?
O15 C100 H10E 110.7 . . ?
C99 C100 H10E 110.7 . . ?
H10D C100 H10E 108.8 . . ?
C104 O16 C101 110.2(14) . . ?
O16 C101 C102 104.2(15) . . ?
O16 C101 H10F 110.9 . . ?
C102 C101 H10F 110.9 . . ?
O16 C101 H10G 110.9 . . ?
C102 C101 H10G 110.9 . . ?
H10F C101 H10G 108.9 . . ?
C101 C102 C103 103.4(17) . . ?
C101 C102 H10H 111.1 . . ?
C103 C102 H10H 111.1 . . ?
C101 C102 H10I 111.1 . . ?
C103 C102 H10I 111.1 . . ?
H10H C102 H10I 109.0 . . ?
C104 C103 C102 101.8(15) . . ?
C104 C103 H10J 111.4 . . ?
C102 C103 H10J 111.4 . . ?
C104 C103 H10K 111.4 . . ?
C102 C103 H10K 111.4 . . ?
H10J C103 H10K 109.3 . . ?
O16 C104 C103 106.4(16) . . ?
O16 C104 H10L 110.4 . . ?
C103 C104 H10L 110.4 . . ?
O16 C104 H10M 110.4 . . ?
C103 C104 H10M 110.4 . . ?
H10L C104 H10M 108.6 . . ?
C108 O17 C105 110.3(16) . . ?
O17 C105 C106 101.5(16) . . ?
O17 C105 H10N 111.5 . . ?
C106 C105 H10N 111.5 . . ?
O17 C105 H10O 111.5 . . ?
C106 C105 H10O 111.5 . . ?
H10N C105 H10O 109.3 . . ?
C107 C106 C105 108.4(19) . . ?
C107 C106 H10P 110.0 . . ?
C105 C106 H10P 110.0 . . ?
C107 C106 H10Q 110.0 . . ?
C105 C106 H10Q 110.0 . . ?
H10P C106 H10Q 108.4 . . ?
C106 C107 C108 101.9(19) . . ?
C106 C107 H10R 111.4 . . ?
C108 C107 H10R 111.4 . . ?
C106 C107 H10S 111.4 . . ?
C108 C107 H10S 111.4 . . ?
H10R C107 H10S 109.2 . . ?
O17 C108 C107 105.0(19) . . ?
O17 C108 H10T 110.7 . . ?
C107 C108 H10T 110.7 . . ?
O17 C108 H10U 110.7 . . ?
C107 C108 H10U 110.7 . . ?
H10T C108 H10U 108.8 . . ?
C112 O18 C109 106.3(15) . . ?
O18 C109 C110 104.2(19) . . ?
O18 C109 H10V 110.9 . . ?
C110 C109 H10V 110.9 . . ?
O18 C109 H10W 110.9 . . ?
C110 C109 H10W 110.9 . . ?
H10V C109 H10W 108.9 . . ?
C109 C110 C111 107.2(19) . . ?
C109 C110 H11C 110.3 . . ?
C111 C110 H11C 110.3 . . ?
C109 C110 H11D 110.3 . . ?
C111 C110 H11D 110.3 . . ?
H11C C110 H11D 108.5 . . ?
C112 C111 C110 99.6(18) . . ?
C112 C111 H11E 111.8 . . ?
C110 C111 H11E 111.8 . . ?
C112 C111 H11F 111.8 . . ?
C110 C111 H11F 111.8 . . ?
H11E C111 H11F 109.6 . . ?
O18 C112 C111 105.4(18) . . ?
O18 C112 H11G 110.7 . . ?
C111 C112 H11G 110.7 . . ?
O18 C112 H11H 110.7 . . ?
C111 C112 H11H 110.7 . . ?
H11G C112 H11H 108.8 . . ?
C116 O19 C113 110.3(16) . . ?
O19 C113 C114 105.2(15) . . ?
O19 C113 H11I 110.7 . . ?
C114 C113 H11I 110.7 . . ?
O19 C113 H11J 110.7 . . ?
C114 C113 H11J 110.7 . . ?
H11I C113 H11J 108.8 . . ?
C115 C114 C113 102.8(15) . . ?
C115 C114 H11K 111.2 . . ?
C113 C114 H11K 111.2 . . ?
C115 C114 H11L 111.2 . . ?
C113 C114 H11L 111.2 . . ?
H11K C114 H11L 109.1 . . ?
C116 C115 C114 106.6(19) . . ?
C116 C115 H11M 110.4 . . ?
C114 C115 H11M 110.4 . . ?
C116 C115 H11N 110.4 . . ?
C114 C115 H11N 110.4 . . ?
H11M C115 H11N 108.6 . . ?
O19 C116 C115 106(2) . . ?
O19 C116 H11O 110.6 . . ?
C115 C116 H11O 110.6 . . ?
O19 C116 H11P 110.6 . . ?
C115 C116 H11P 110.6 . . ?
H11O C116 H11P 108.8 . . ?
C117 O20 C120 107.7(15) . . ?
O20 C117 C118 107.3(16) . . ?
O20 C117 H11Q 110.3 . . ?
C118 C117 H11Q 110.3 . . ?
O20 C117 H11R 110.3 . . ?
C118 C117 H11R 110.3 . . ?
H11Q C117 H11R 108.5 . . ?
C117 C118 C119 105.6(16) . . ?
C117 C118 H11S 110.6 . . ?
C119 C118 H11S 110.6 . . ?
C117 C118 H11T 110.6 . . ?
C119 C118 H11T 110.6 . . ?
H11S C118 H11T 108.8 . . ?
C120 C119 C118 102.2(17) . . ?
C120 C119 H11U 111.3 . . ?
C118 C119 H11U 111.3 . . ?
C120 C119 H11V 111.3 . . ?
C118 C119 H11V 111.3 . . ?
H11U C119 H11V 109.2 . . ?
C119 C120 O20 106.8(19) . . ?
C119 C120 H12C 110.4 . . ?
O20 C120 H12C 110.4 . . ?
C119 C120 H12D 110.4 . . ?
O20 C120 H12D 110.4 . . ?
H12C C120 H12D 108.6 . . ?
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 1.86(3) . ?
Li1 O6 1.94(3) . ?
Li1 O5 1.97(3) . ?
Li1 O2 1.99(3) . ?
Li2 O4 1.89(3) . ?
Li2 O7 1.92(3) . ?
Li2 O3 1.95(3) . ?
Li2 O5 2.00(3) . ?
O1 C1 1.34(2) . ?
O1 H4 1.23(3) . ?
O2 C12 1.37(2) . ?
O2 H2 1.23(2) . ?
O3 C23 1.38(2) . ?
O3 H2 1.23(2) . ?
O4 C34 1.30(2) . ?
O4 H4 1.22(3) . ?
O5 H5A 0.9900 . ?
O5 H5B 0.9900 . ?
C1 C2 1.37(2) . ?
C1 C6 1.40(2) . ?
C2 C3 1.39(2) . ?
C2 C44 1.54(2) . ?
C3 C4 1.42(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(2) . ?
C4 C7 1.50(3) . ?
C5 C6 1.40(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.51(2) . ?
C7 C8 1.50(2) . ?
C7 C9 1.57(3) . ?
C7 C10 1.58(3) . ?
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 . ?
C11 C13 1.52(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.39(2) . ?
C12 C13 1.44(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.41(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 C18 1.52(3) . ?
C16 C17 1.35(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.52(2) . ?
C18 C20 1.50(3) . ?
C18 C19 1.55(3) . ?
C18 C21 1.56(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.48(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.34(2) . ?
C23 C24 1.42(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(3) . ?
C26 C29 1.57(3) . ?
C27 C28 1.43(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.52(2) . ?
C29 C32 1.52(3) . ?
C29 C31 1.52(3) . ?
C29 C30 1.57(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.46(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.43(2) . ?
C34 C35 1.44(2) . ?
C35 C36 1.41(2) . ?
C36 C37 1.42(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.38(3) . ?
C37 C40 1.50(3) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.50(2) . ?
C40 C42 1.50(3) . ?
C40 C41 1.52(3) . ?
C40 C43 1.58(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O7 C45 1.41(2) . ?
O7 C48 1.45(2) . ?
C45 C46 1.52(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.51(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.53(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Li3 O9 1.82(3) . ?
Li3 O8 1.90(4) . ?
Li3 O13 1.95(4) . ?
Li3 O12 2.05(4) . ?
Li4 O10 1.89(3) . ?
Li4 O11 1.89(3) . ?
Li4 O14 1.95(3) . ?
Li4 O12 1.96(3) . ?
O8 C49 1.36(2) . ?
O8 H8 1.22(3) . ?
O9 C60 1.39(2) . ?
O9 H10 1.21(2) . ?
O10 C71 1.37(2) . ?
O10 H10 1.22(2) . ?
O11 C82 1.420(19) . ?
O11 H8 1.22(3) . ?
O12 H12A 0.9900 . ?
O12 H12B 0.9900 . ?
C49 C54 1.42(2) . ?
C49 C50 1.42(3) . ?
C50 C51 1.36(3) . ?
C50 C92 1.53(3) . ?
C51 C52 1.41(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.38(3) . ?
C52 C55 1.55(3) . ?
C53 C54 1.40(2) . ?
C53 H53 0.9500 . ?
C54 C59 1.50(2) . ?
C55 C57 1.51(3) . ?
C55 C56 1.52(3) . ?
C55 C58 1.54(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.55(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.35(2) . ?
C60 C65 1.43(2) . ?
C61 C62 1.41(3) . ?
C62 C63 1.40(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(2) . ?
C63 C66 1.56(3) . ?
C64 C65 1.39(2) . ?
C64 H64 0.9500 . ?
C65 C70 1.54(3) . ?
C66 C67 1.52(3) . ?
C66 C68 1.55(3) . ?
C66 C69 1.55(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
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 C72 1.53(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.37(2) . ?
C71 C76 1.40(2) . ?
C72 C73 1.40(2) . ?
C73 C74 1.40(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.38(3) . ?
C74 C77 1.56(2) . ?
C75 C76 1.39(3) . ?
C75 H75 0.9500 . ?
C76 C81 1.52(3) . ?
C77 C80 1.52(3) . ?
C77 C79 1.53(3) . ?
C77 C78 1.54(3) . ?
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 . ?
C81 C83 1.49(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C87 1.36(2) . ?
C82 C83 1.39(2) . ?
C83 C84 1.39(2) . ?
C84 C85 1.36(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.44(3) . ?
C85 C88 1.55(3) . ?
C86 C87 1.40(3) . ?
C86 H86 0.9500 . ?
C87 C92 1.53(2) . ?
C88 C91 1.48(3) . ?
C88 C89 1.49(3) . ?
C88 C90 1.55(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O14 C93 1.43(2) . ?
O14 C96 1.43(2) . ?
C93 C94 1.63(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.49(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.49(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O15 C97 1.41(2) . ?
O15 C100 1.44(3) . ?
C97 C98 1.50(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.49(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.51(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
O16 C104 1.41(2) . ?
O16 C101 1.46(2) . ?
C101 C102 1.51(3) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.51(3) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 C104 1.49(3) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
O17 C108 1.38(3) . ?
O17 C105 1.45(3) . ?
C105 C106 1.52(3) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 C107 1.51(3) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 C108 1.58(3) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
O18 C112 1.40(3) . ?
O18 C109 1.48(3) . ?
C109 C110 1.48(3) . ?
C109 H10V 0.9900 . ?
C109 H10W 0.9900 . ?
C110 C111 1.60(4) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.56(3) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
O19 C116 1.41(3) . ?
O19 C113 1.45(2) . ?
C113 C114 1.58(3) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.51(3) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.48(3) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
O20 C117 1.43(2) . ?
O20 C120 1.45(2) . ?
C117 C118 1.47(3) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 C119 1.51(3) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.45(3) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 H12C 0.9900 . ?
C120 H12D 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 H2 O2 1.23(2) 1.23(2) 2.453(14) 172(14) . yes
O4 H4 O1 1.22(3) 1.23(3) 2.430(15) 165(12) . yes
O5 H5A O8 0.99 1.85 2.785(16) 155.4 . yes
O5 H5B O19 0.99 1.75 2.687(17) 157.4 . yes
O9 H10 O10 1.21(2) 1.22(2) 2.423(15) 171(15) . yes
O12 H12A O2 0.99 1.83 2.754(16) 154.6 . yes
O12 H12B O20 0.99 1.77 2.704(18) 155.9 . yes
C120 H12C O9 0.99 2.61 3.42(2) 139.5 . 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
O6 Li1 O1 C1 -74(3) . . . . ?
O5 Li1 O1 C1 168.2(15) . . . . ?
O2 Li1 O1 C1 61(2) . . . . ?
O7 Li2 O4 C34 70(2) . . . . ?
O3 Li2 O4 C34 -69(2) . . . . ?
O5 Li2 O4 C34 -178.7(15) . . . . ?
Li1 O1 C1 C2 -176.4(17) . . . . ?
Li1 O1 C1 C6 5(3) . . . . ?
O1 C1 C2 C3 -177.0(15) . . . . ?
C6 C1 C2 C3 2(3) . . . . ?
O1 C1 C2 C44 2(3) . . . . ?
C6 C1 C2 C44 -179.3(16) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C44 C2 C3 C4 -179.5(16) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3 C4 C7 177.3(17) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C7 C4 C5 C6 -175.6(16) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C6 C11 -179.5(15) . . . . ?
O1 C1 C6 C5 178.7(15) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
O1 C1 C6 C11 -5(3) . . . . ?
C2 C1 C6 C11 176.3(16) . . . . ?
C5 C4 C7 C8 173.2(16) . . . . ?
C3 C4 C7 C8 -7(2) . . . . ?
C5 C4 C7 C9 56(2) . . . . ?
C3 C4 C7 C9 -124.1(19) . . . . ?
C5 C4 C7 C10 -61(2) . . . . ?
C3 C4 C7 C10 119.8(19) . . . . ?
C5 C6 C11 C13 82.5(19) . . . . ?
C1 C6 C11 C13 -94(2) . . . . ?
Li1 O2 C12 C17 173.5(16) . . . . ?
Li1 O2 C12 C13 -11(2) . . . . ?
O2 C12 C13 C14 -174.1(15) . . . . ?
C17 C12 C13 C14 1(2) . . . . ?
O2 C12 C13 C11 11(2) . . . . ?
C17 C12 C13 C11 -173.9(16) . . . . ?
C6 C11 C13 C14 -85(2) . . . . ?
C6 C11 C13 C12 90(2) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C11 C13 C14 C15 175.5(16) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C13 C14 C15 C18 174.8(17) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C18 C15 C16 C17 -173.1(17) . . . . ?
C15 C16 C17 C12 -3(3) . . . . ?
C15 C16 C17 C22 -176.0(16) . . . . ?
O2 C12 C17 C16 175.5(14) . . . . ?
C13 C12 C17 C16 0(2) . . . . ?
O2 C12 C17 C22 -12(2) . . . . ?
C13 C12 C17 C22 173.0(14) . . . . ?
C16 C15 C18 C20 68(2) . . . . ?
C14 C15 C18 C20 -110(2) . . . . ?
C16 C15 C18 C19 -173.1(17) . . . . ?
C14 C15 C18 C19 9(3) . . . . ?
C16 C15 C18 C21 -50(2) . . . . ?
C14 C15 C18 C21 132.2(19) . . . . ?
C16 C17 C22 C24 93(2) . . . . ?
C12 C17 C22 C24 -80(2) . . . . ?
Li2 O3 C23 C28 14(2) . . . . ?
Li2 O3 C23 C24 -167.7(15) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
O3 C23 C24 C25 -178.9(14) . . . . ?
C28 C23 C24 C22 -178.0(16) . . . . ?
O3 C23 C24 C22 4(2) . . . . ?
C17 C22 C24 C25 -89(2) . . . . ?
C17 C22 C24 C23 88(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C22 C24 C25 C26 175.1(15) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C24 C25 C26 C29 -178.6(15) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C29 C26 C27 C28 -179.6(16) . . . . ?
O3 C23 C28 C27 -179.5(15) . . . . ?
C24 C23 C28 C27 3(2) . . . . ?
O3 C23 C28 C33 -4(3) . . . . ?
C24 C23 C28 C33 178.1(15) . . . . ?
C26 C27 C28 C23 -2(3) . . . . ?
C26 C27 C28 C33 -177.4(15) . . . . ?
C27 C26 C29 C32 -11(2) . . . . ?
C25 C26 C29 C32 171.2(16) . . . . ?
C27 C26 C29 C31 112.7(19) . . . . ?
C25 C26 C29 C31 -66(2) . . . . ?
C27 C26 C29 C30 -130.2(16) . . . . ?
C25 C26 C29 C30 52(2) . . . . ?
C23 C28 C33 C35 -97(2) . . . . ?
C27 C28 C33 C35 79(2) . . . . ?
Li2 O4 C34 C39 179.4(15) . . . . ?
Li2 O4 C34 C35 4(3) . . . . ?
O4 C34 C35 C36 -177.9(15) . . . . ?
C39 C34 C35 C36 7(2) . . . . ?
O4 C34 C35 C33 5(2) . . . . ?
C39 C34 C35 C33 -170.5(16) . . . . ?
C28 C33 C35 C36 -90.9(19) . . . . ?
C28 C33 C35 C34 86(2) . . . . ?
C34 C35 C36 C37 -4(3) . . . . ?
C33 C35 C36 C37 173.3(17) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C35 C36 C37 C40 176.4(17) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C40 C37 C38 C39 -176.1(17) . . . . ?
C37 C38 C39 C34 3(3) . . . . ?
C37 C38 C39 C44 -177.1(17) . . . . ?
O4 C34 C39 C38 178.2(15) . . . . ?
C35 C34 C39 C38 -7(2) . . . . ?
O4 C34 C39 C44 -1(2) . . . . ?
C35 C34 C39 C44 173.9(14) . . . . ?
C38 C37 C40 C42 58(2) . . . . ?
C36 C37 C40 C42 -117(2) . . . . ?
C38 C37 C40 C41 -175.7(18) . . . . ?
C36 C37 C40 C41 9(3) . . . . ?
C38 C37 C40 C43 -63(2) . . . . ?
C36 C37 C40 C43 122.1(19) . . . . ?
C38 C39 C44 C2 98(2) . . . . ?
C34 C39 C44 C2 -83(2) . . . . ?
C1 C2 C44 C39 88(2) . . . . ?
C3 C2 C44 C39 -93.0(19) . . . . ?
C48 O7 C45 C46 22(2) . . . . ?
Li2 O7 C45 C46 -129.1(18) . . . . ?
O7 C45 C46 C47 -34(2) . . . . ?
C45 C46 C47 C48 32(2) . . . . ?
C45 O7 C48 C47 -1(2) . . . . ?
Li2 O7 C48 C47 153.7(17) . . . . ?
C46 C47 C48 O7 -20(2) . . . . ?
O9 Li3 O8 C49 68(2) . . . . ?
O13 Li3 O8 C49 -79(3) . . . . ?
O12 Li3 O8 C49 175.5(13) . . . . ?
O8 Li3 O9 C60 -60(2) . . . . ?
O13 Li3 O9 C60 82(3) . . . . ?
O12 Li3 O9 C60 -164.5(13) . . . . ?
Li4 Li3 O9 C60 -134.5(14) . . . . ?
O11 Li4 O10 C71 65(2) . . . . ?
O14 Li4 O10 C71 -75(2) . . . . ?
O12 Li4 O10 C71 174.1(14) . . . . ?
O10 Li4 O11 C82 -54(2) . . . . ?
O14 Li4 O11 C82 80(2) . . . . ?
O12 Li4 O11 C82 -164.4(13) . . . . ?
Li3 O8 C49 C54 1(3) . . . . ?
Li3 O8 C49 C50 -176.1(17) . . . . ?
O8 C49 C50 C51 -174.0(15) . . . . ?
C54 C49 C50 C51 8(2) . . . . ?
O8 C49 C50 C92 6(2) . . . . ?
C54 C49 C50 C92 -171.9(14) . . . . ?
C49 C50 C51 C52 -2(3) . . . . ?
C92 C50 C51 C52 178.6(15) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C50 C51 C52 C55 176.1(16) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C55 C52 C53 C54 -179.6(17) . . . . ?
C52 C53 C54 C49 9(3) . . . . ?
C52 C53 C54 C59 -176.3(17) . . . . ?
O8 C49 C54 C53 171.0(15) . . . . ?
C50 C49 C54 C53 -11(2) . . . . ?
O8 C49 C54 C59 -4(2) . . . . ?
C50 C49 C54 C59 173.7(15) . . . . ?
C53 C52 C55 C57 125(2) . . . . ?
C51 C52 C55 C57 -53(2) . . . . ?
C53 C52 C55 C56 -115(2) . . . . ?
C51 C52 C55 C56 67(2) . . . . ?
C53 C52 C55 C58 7(3) . . . . ?
C51 C52 C55 C58 -170.5(17) . . . . ?
C53 C54 C59 C61 95.3(18) . . . . ?
C49 C54 C59 C61 -89.9(19) . . . . ?
Li3 O9 C60 C61 -9(2) . . . . ?
Li3 O9 C60 C65 172.8(16) . . . . ?
O9 C60 C61 C62 177.8(14) . . . . ?
C65 C60 C61 C62 -4(2) . . . . ?
O9 C60 C61 C59 4(2) . . . . ?
C65 C60 C61 C59 -177.5(15) . . . . ?
C54 C59 C61 C60 95(2) . . . . ?
C54 C59 C61 C62 -78.6(19) . . . . ?
C60 C61 C62 C63 5(2) . . . . ?
C59 C61 C62 C63 179.4(15) . . . . ?
C61 C62 C63 C64 -3(2) . . . . ?
C61 C62 C63 C66 177.0(15) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C66 C63 C64 C65 179.4(15) . . . . ?
C63 C64 C65 C60 2(2) . . . . ?
C63 C64 C65 C70 -178.8(15) . . . . ?
C61 C60 C65 C64 0(2) . . . . ?
O9 C60 C65 C64 178.8(13) . . . . ?
C61 C60 C65 C70 -179.0(15) . . . . ?
O9 C60 C65 C70 0(2) . . . . ?
C64 C63 C66 C67 -174.7(16) . . . . ?
C62 C63 C66 C67 5(2) . . . . ?
C64 C63 C66 C68 65(2) . . . . ?
C62 C63 C66 C68 -115.4(19) . . . . ?
C64 C63 C66 C69 -53(2) . . . . ?
C62 C63 C66 C69 126.6(19) . . . . ?
C64 C65 C70 C72 92.9(18) . . . . ?
C60 C65 C70 C72 -87.9(19) . . . . ?
Li4 O10 C71 C72 -180.0(18) . . . . ?
Li4 O10 C71 C76 1(3) . . . . ?
O10 C71 C72 C73 -177.8(15) . . . . ?
C76 C71 C72 C73 1(2) . . . . ?
O10 C71 C72 C70 6(3) . . . . ?
C76 C71 C72 C70 -175.0(15) . . . . ?
C65 C70 C72 C71 80(2) . . . . ?
C65 C70 C72 C73 -96.6(18) . . . . ?
C71 C72 C73 C74 1(3) . . . . ?
C70 C72 C73 C74 177.4(16) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C72 C73 C74 C77 177.8(15) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
C77 C74 C75 C76 -179.8(16) . . . . ?
C74 C75 C76 C71 3(3) . . . . ?
C74 C75 C76 C81 -174.8(17) . . . . ?
O10 C71 C76 C75 175.9(15) . . . . ?
C72 C71 C76 C75 -3(2) . . . . ?
O10 C71 C76 C81 -6(2) . . . . ?
C72 C71 C76 C81 174.6(16) . . . . ?
C75 C74 C77 C80 -11(2) . . . . ?
C73 C74 C77 C80 170.5(18) . . . . ?
C75 C74 C77 C79 107(2) . . . . ?
C73 C74 C77 C79 -72(2) . . . . ?
C75 C74 C77 C78 -133.9(19) . . . . ?
C73 C74 C77 C78 47(2) . . . . ?
C75 C76 C81 C83 89.2(19) . . . . ?
C71 C76 C81 C83 -89(2) . . . . ?
Li4 O11 C82 C87 172.6(18) . . . . ?
Li4 O11 C82 C83 -9(2) . . . . ?
C87 C82 C83 C84 -1(2) . . . . ?
O11 C82 C83 C84 -178.8(14) . . . . ?
C87 C82 C83 C81 179.5(18) . . . . ?
O11 C82 C83 C81 1(2) . . . . ?
C76 C81 C83 C82 98(2) . . . . ?
C76 C81 C83 C84 -81.8(19) . . . . ?
C82 C83 C84 C85 -2(3) . . . . ?
C81 C83 C84 C85 177.7(18) . . . . ?
C83 C84 C85 C86 2(3) . . . . ?
C83 C84 C85 C88 -178.7(16) . . . . ?
C84 C85 C86 C87 1(3) . . . . ?
C88 C85 C86 C87 -178.3(17) . . . . ?
C83 C82 C87 C86 3(3) . . . . ?
O11 C82 C87 C86 -178.4(15) . . . . ?
C83 C82 C87 C92 174.6(17) . . . . ?
O11 C82 C87 C92 -7(3) . . . . ?
C85 C86 C87 C82 -4(3) . . . . ?
C85 C86 C87 C92 -175.4(16) . . . . ?
C84 C85 C88 C91 177.0(18) . . . . ?
C86 C85 C88 C91 -4(2) . . . . ?
C84 C85 C88 C89 50(2) . . . . ?
C86 C85 C88 C89 -130.4(18) . . . . ?
C84 C85 C88 C90 -67(2) . . . . ?
C86 C85 C88 C90 112.9(18) . . . . ?
C82 C87 C92 C50 -82(2) . . . . ?
C86 C87 C92 C50 89(2) . . . . ?
C51 C50 C92 C87 -102.0(19) . . . . ?
C49 C50 C92 C87 78(2) . . . . ?
C96 O14 C93 C94 0(2) . . . . ?
Li4 O14 C93 C94 -155.3(17) . . . . ?
O14 C93 C94 C95 19(2) . . . . ?
C93 C94 C95 C96 -30(2) . . . . ?
C93 O14 C96 C95 -19(2) . . . . ?
Li4 O14 C96 C95 134.2(18) . . . . ?
C94 C95 C96 O14 32(2) . . . . ?
C100 O15 C97 C98 25(2) . . . . ?
O15 C97 C98 C99 -39(2) . . . . ?
C97 C98 C99 C100 37(2) . . . . ?
C97 O15 C100 C99 0(2) . . . . ?
C98 C99 C100 O15 -24(2) . . . . ?
C104 O16 C101 C102 -7(2) . . . . ?
O16 C101 C102 C103 27(2) . . . . ?
C101 C102 C103 C104 -37(2) . . . . ?
C101 O16 C104 C103 -17(2) . . . . ?
C102 C103 C104 O16 33(2) . . . . ?
C108 O17 C105 C106 -36(3) . . . . ?
O17 C105 C106 C107 22(3) . . . . ?
C105 C106 C107 C108 -3(3) . . . . ?
C105 O17 C108 C107 35(2) . . . . ?
C106 C107 C108 O17 -19(2) . . . . ?
C112 O18 C109 C110 -39(2) . . . . ?
O18 C109 C110 C111 18(2) . . . . ?
C109 C110 C111 C112 5(2) . . . . ?
C109 O18 C112 C111 43(2) . . . . ?
C110 C111 C112 O18 -29(2) . . . . ?
C116 O19 C113 C114 16(2) . . . . ?
O19 C113 C114 C115 4(2) . . . . ?
C113 C114 C115 C116 -21(2) . . . . ?
C113 O19 C116 C115 -29(2) . . . . ?
C114 C115 C116 O19 31(3) . . . . ?
C120 O20 C117 C118 -6(2) . . . . ?
O20 C117 C118 C119 -14(2) . . . . ?
C117 C118 C119 C120 28(3) . . . . ?
C118 C119 C120 O20 -32(2) . . . . ?
C117 O20 C120 C119 25(2) . . . . ?
