#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:21:05 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715143.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_7715143
loop_
_publ_author_name
'Davison, Nathan'
'Hemingway, Jack M.'
'Waddell, Paul G.'
'Lu, Erli'
_publ_section_title
;
 Lithium, sodium and potassium enolate aggregates and monomers: syntheses
 and structures.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4719
_journal_page_last               4728
_journal_paper_doi               10.1039/d4dt00211c
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C96 H66 Li6 O6, 2(C6 H6)'
_chemical_formula_sum            'C108 H78 Li6 O6'
_chemical_formula_weight         1513.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-24
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-11-11 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.189(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4816(5)
_cell_length_b                   16.7761(4)
_cell_length_c                   25.2397(6)
_cell_measurement_reflns_used    16644
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      75.8970
_cell_measurement_theta_min      3.4760
_cell_volume                     8200.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -74.00   0.50    1.00    --  -99.00  70.00   0.00   10
  2  ω    -79.00 -74.00   0.50    1.00    --  -99.00  70.00  90.00   10
  3  ω    -29.00 -24.00   0.50    0.25    --  -49.63  70.00  90.00   10
  4  ω      0.00   5.00   0.50    0.25    --  -49.63  60.00   0.00   10
  5  ω     28.00  33.00   0.50    0.25    --   48.88 -70.00  90.00   10
  6  ω     74.00  79.00   0.50    1.00    --  102.18 -70.00  90.00   10
  7  ω     36.00 120.00   0.50    0.25    --   48.76  72.00   7.00  168
  8  ω    -16.00  30.00   0.50    0.25    --   48.76 -72.00-122.00   92
  9  ω    -95.00 -29.00   0.50    0.25    --  -49.76 -72.00-122.00  132
 10  ω    -87.00 -31.00   0.50    1.00    --  -92.01  72.00   7.00  112
 11  ω   -162.00 -71.00   0.50    1.00    --  -92.01 -72.00-122.00  182
 12  ω     38.00  91.00   0.50    1.00    --  108.00 -72.00-122.00  106
 13  ω    -30.00  26.00   0.50    0.25    --   48.76 -19.00  30.00  112
 14  ω    -19.00   7.00   0.50    0.25    --  -49.76  19.00   0.00   52
 15  ω   -122.00 -77.00   0.50    0.25    --  -49.76-125.00 -30.00   90
 16  ω   -100.00 -73.00   0.50    1.00    --  -92.01 -61.00 -90.00   54
 17  ω    -45.00 -14.00   0.50    1.00    --  -92.01  45.00-180.00   62
 18  ω   -149.00 -67.00   0.50    1.00    --  -92.01 -77.00 120.00  164
 19  ω   -144.00-117.00   0.50    1.00    --  -92.01 -61.00 -90.00   54
 20  ω    -48.00 -16.00   0.50    1.00    --  -92.01  45.00-150.00   64
 21  ω   -108.00 -19.00   0.50    1.00    --  -92.01 125.00   0.00  178
 22  ω    -63.00 -20.00   0.50    1.00    --  -92.01  61.00-150.00   86
 23  ω   -169.00 -72.00   0.50    1.00    --  -92.01 -30.00 -60.00  194
 24  ω     20.00  51.00   0.50    1.00    --   96.11 -45.00 -90.00   62
 25  ω    143.00 169.00   0.50    1.00    --   96.11  61.00 -90.00   52
 26  ω     79.00 108.00   0.50    1.00    --   96.11  61.00 -90.00   58
 27  ω     18.00  43.00   0.50    1.00    --   96.11 -45.00 150.00   50
 28  ω     18.00  50.00   0.50    1.00    --   96.11 -45.00-120.00   64
 29  ω     20.00  46.00   0.50    1.00    --   96.11 -45.00 -30.00   52
 30  ω     18.00  46.00   0.50    1.00    --   96.11 -45.00  60.00   56
 31  ω     44.00  86.00   0.50    1.00    --  108.00 -95.00 150.00   84
 32  ω     43.00  68.00   0.50    1.00    --  108.00 -61.00   0.00   50
 33  ω     94.00 120.00   0.50    1.00    --  108.00  30.00-120.00   52
 34  ω     81.00 106.00   0.50    1.00    --  108.00 -95.00  60.00   50
 35  ω     81.00 106.00   0.50    1.00    --  108.00-125.00  30.00   50
 36  ω     40.00  68.00   0.50    1.00    --  108.00 -61.00  60.00   56
 37  ω    104.00 178.00   0.50    1.00    --  108.00  30.00 -60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0665574000
_diffrn_orient_matrix_UB_12      0.0112983000
_diffrn_orient_matrix_UB_13      0.0272083000
_diffrn_orient_matrix_UB_21      -0.0247546000
_diffrn_orient_matrix_UB_22      0.0642777000
_diffrn_orient_matrix_UB_23      -0.0413475000
_diffrn_orient_matrix_UB_31      -0.0362272000
_diffrn_orient_matrix_UB_32      -0.0647123000
_diffrn_orient_matrix_UB_33      -0.0364502000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40731
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.428
_diffrn_reflns_theta_min         3.485
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 4343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.63(9)
_refine_ls_extinction_coef       0.00013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         13627
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0944P)²+1.2194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.706
_reflns_Friedel_fraction_max     0.611
_reflns_number_gt                12135
_reflns_number_total             13627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00211c2.cif
_cod_data_source_block           elu230003_fa
_cod_depositor_comments
'Adding full bibliography for 7715143--7715147.cif.'
_cod_database_code               7715143
_chemical_oxdiff_formula         'C20 H23 Li1 O1 Si1'
_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_max   0.972
_shelx_estimated_absorpt_t_min   0.946
_diffrn_oxdiff_digest_frames
;
015429ca097e09fc68f415757de160701b02846a019
;
_diffrn_oxdiff_digest_hkl
;
01c2956ca57681825ae387a1bac42fff260291
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C53(H53), C54(H54), C55(H55), C56(H56),
  C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C85(H85),
  C86(H86), C87(H87), C88(H88), C90(H90), C92(H92), C93(H93), C94(H94),
 C95(H95), C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108)
2.b X=CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C34(H34A,H34B), C50(H50A,H50B), C66(H66A,H66B),
 C82(H82A,H82B)
;
_shelx_shelxl_version_number     2019/1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.286
_oxdiff_exptl_absorpt_empirical_full_min 0.658
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40515(10) 0.51674(11) 0.54525(8) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.51678(11) 0.60298(12) 0.46990(8) 0.0310(4) Uani 1 1 d . . . . .
O3 O 0.57452(10) 0.48015(11) 0.56905(8) 0.0304(4) Uani 1 1 d . . . . .
O4 O 0.60173(10) 0.64861(11) 0.56658(8) 0.0303(4) Uani 1 1 d . . . . .
O5 O 0.49132(11) 0.56051(12) 0.64045(8) 0.0306(4) Uani 1 1 d . . . . .
O6 O 0.43293(10) 0.68542(11) 0.53817(8) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.34258(15) 0.48418(16) 0.53267(11) 0.0279(6) Uani 1 1 d . . . . .
C2 C 0.31583(19) 0.4240(2) 0.55711(14) 0.0409(7) Uani 1 1 d . . . . .
H2A H 0.341583 0.399310 0.586780 0.049 Uiso 1 1 calc R U . . .
H2B H 0.270830 0.405247 0.545021 0.049 Uiso 1 1 calc R U . . .
C3 C 0.30334(15) 0.52389(17) 0.48500(12) 0.0305(6) Uani 1 1 d . . . . .
C4 C 0.24802(16) 0.57636(17) 0.49041(13) 0.0328(6) Uani 1 1 d . . . . .
C5 C 0.22444(17) 0.59386(19) 0.54057(14) 0.0388(7) Uani 1 1 d . . . . .
H5 H 0.246144 0.569398 0.571957 0.047 Uiso 1 1 calc R U . . .
C6 C 0.17101(19) 0.6454(2) 0.54399(17) 0.0476(9) Uani 1 1 d . . . . .
H6 H 0.156473 0.657425 0.577832 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1369(2) 0.6812(2) 0.49757(19) 0.0548(10) Uani 1 1 d . . . . .
H7 H 0.099356 0.716404 0.500538 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1573(2) 0.6659(2) 0.44933(18) 0.0507(9) Uani 1 1 d . . . . .
H8 H 0.133456 0.690081 0.418633 0.061 Uiso 1 1 calc R U . . .
C9 C 0.21395(18) 0.61400(19) 0.44346(14) 0.0393(7) Uani 1 1 d . . . . .
C10 C 0.23578(19) 0.5985(2) 0.39374(14) 0.0431(8) Uani 1 1 d . . . . .
H10 H 0.213370 0.624369 0.363162 0.052 Uiso 1 1 calc R U . . .
C11 C 0.28987(19) 0.5456(2) 0.38775(13) 0.0401(7) Uani 1 1 d . . . . .
C12 C 0.3105(2) 0.5246(2) 0.33621(14) 0.0505(9) Uani 1 1 d . . . . .
H12 H 0.287844 0.548379 0.304941 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3616(2) 0.4716(3) 0.33207(16) 0.0563(10) Uani 1 1 d . . . . .
H13 H 0.373954 0.457780 0.297856 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3972(2) 0.4362(2) 0.37812(14) 0.0478(8) Uani 1 1 d . . . . .
H14 H 0.433561 0.399596 0.374426 0.057 Uiso 1 1 calc R U . . .
C15 C 0.37992(18) 0.4541(2) 0.42734(14) 0.0389(7) Uani 1 1 d . . . . .
H15 H 0.404646 0.430141 0.457750 0.047 Uiso 1 1 calc R U . . .
C16 C 0.32463(16) 0.50876(18) 0.43423(12) 0.0334(6) Uani 1 1 d . . . . .
C17 C 0.53641(15) 0.60772(16) 0.42030(11) 0.0279(6) Uani 1 1 d . . . . .
C18 C 0.49343(17) 0.6173(2) 0.37590(13) 0.0390(7) Uani 1 1 d . . . . .
H18A H 0.445127 0.621272 0.377866 0.047 Uiso 1 1 calc R U . . .
H18B H 0.511129 0.620097 0.342317 0.047 Uiso 1 1 calc R U . . .
C19 C 0.61242(16) 0.60061(17) 0.41964(11) 0.0302(6) Uani 1 1 d . . . . .
C20 C 0.65503(16) 0.66849(19) 0.41969(12) 0.0335(6) Uani 1 1 d . . . . .
C21 C 0.62758(19) 0.7475(2) 0.41573(13) 0.0397(7) Uani 1 1 d . . . . .
H21 H 0.579095 0.755340 0.413978 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6696(2) 0.8110(2) 0.41445(15) 0.0486(9) Uani 1 1 d . . . . .
H22 H 0.650339 0.863094 0.412096 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7419(2) 0.8016(3) 0.41654(17) 0.0556(10) Uani 1 1 d . . . . .
H23 H 0.770599 0.847228 0.415464 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7707(2) 0.7281(2) 0.42005(16) 0.0500(9) Uani 1 1 d . . . . .
H24 H 0.819317 0.722601 0.421108 0.060 Uiso 1 1 calc R U . . .
C25 C 0.72856(18) 0.6590(2) 0.42219(13) 0.0390(7) Uani 1 1 d . . . . .
C26 C 0.75670(18) 0.5823(2) 0.42613(14) 0.0417(7) Uani 1 1 d . . . . .
H26 H 0.805444 0.576253 0.429061 0.050 Uiso 1 1 calc R U . . .
C27 C 0.71587(17) 0.5151(2) 0.42588(12) 0.0366(7) Uani 1 1 d . . . . .
C28 C 0.74404(19) 0.4357(2) 0.42813(14) 0.0426(8) Uani 1 1 d . . . . .
H28 H 0.792592 0.428708 0.429514 0.051 Uiso 1 1 calc R U . . .
C29 C 0.7032(2) 0.3713(2) 0.42831(14) 0.0453(8) Uani 1 1 d . . . . .
H29 H 0.723171 0.319546 0.430213 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6307(2) 0.3799(2) 0.42567(14) 0.0440(8) Uani 1 1 d . . . . .
H30 H 0.602451 0.333845 0.425964 0.053 Uiso 1 1 calc R U . . .
C31 C 0.60102(18) 0.45309(18) 0.42274(13) 0.0371(7) Uani 1 1 d . . . . .
H31 H 0.552175 0.457462 0.420539 0.045 Uiso 1 1 calc R U . . .
C32 C 0.64211(16) 0.52386(18) 0.42292(12) 0.0324(6) Uani 1 1 d . . . . .
C33 C 0.61040(15) 0.41266(16) 0.58019(11) 0.0281(6) Uani 1 1 d . . . . .
C34 C 0.66983(17) 0.3939(2) 0.56286(14) 0.0386(7) Uani 1 1 d . . . . .
H34A H 0.690987 0.429632 0.540369 0.046 Uiso 1 1 calc R U . . .
H34B H 0.691479 0.344578 0.572876 0.046 Uiso 1 1 calc R U . . .
C35 C 0.57457(16) 0.35707(17) 0.61474(12) 0.0307(6) Uani 1 1 d . . . . .
C36 C 0.59635(17) 0.35087(18) 0.66953(13) 0.0347(7) Uani 1 1 d . . . . .
C37 C 0.65325(18) 0.3953(2) 0.69423(13) 0.0383(7) Uani 1 1 d . . . . .
H37 H 0.676864 0.431329 0.673502 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6744(2) 0.3870(2) 0.74715(15) 0.0514(9) Uani 1 1 d . . . . .
H38 H 0.712918 0.416369 0.762985 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6386(3) 0.3342(3) 0.77867(15) 0.0602(11) Uani 1 1 d . . . . .
H39 H 0.653857 0.328312 0.815497 0.072 Uiso 1 1 calc R U . . .
C40 C 0.5842(2) 0.2929(2) 0.75745(15) 0.0536(9) Uani 1 1 d . . . . .
H40 H 0.561045 0.258581 0.779636 0.064 Uiso 1 1 calc R U . . .
C41 C 0.55960(19) 0.2988(2) 0.70221(14) 0.0414(7) Uani 1 1 d . . . . .
C42 C 0.5025(2) 0.2560(2) 0.67840(16) 0.0456(8) Uani 1 1 d . . . . .
H42 H 0.478570 0.221607 0.699995 0.055 Uiso 1 1 calc R U . . .
C43 C 0.47977(18) 0.26199(19) 0.62494(15) 0.0405(7) Uani 1 1 d . . . . .
C44 C 0.4214(2) 0.2185(2) 0.60033(18) 0.0518(9) Uani 1 1 d . . . . .
H44 H 0.397476 0.183200 0.621293 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3998(2) 0.2269(2) 0.54791(19) 0.0566(10) Uani 1 1 d . . . . .
H45 H 0.359972 0.199069 0.532757 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4362(2) 0.2767(2) 0.51559(16) 0.0502(9) Uani 1 1 d . . . . .
H46 H 0.421427 0.280817 0.478579 0.060 Uiso 1 1 calc R U . . .
C47 C 0.49195(18) 0.31875(18) 0.53654(14) 0.0381(7) Uani 1 1 d . . . . .
H47 H 0.515414 0.352105 0.513978 0.046 Uiso 1 1 calc R U . . .
C48 C 0.51623(17) 0.31394(17) 0.59202(13) 0.0339(6) Uani 1 1 d . . . . .
C49 C 0.66200(15) 0.68469(16) 0.58238(12) 0.0295(6) Uani 1 1 d . . . . .
C50 C 0.6874(2) 0.7478(2) 0.56072(15) 0.0455(8) Uani 1 1 d . . . . .
H50A H 0.662367 0.772513 0.530736 0.055 Uiso 1 1 calc R U . . .
H50B H 0.730742 0.768787 0.575038 0.055 Uiso 1 1 calc R U . . .
C51 C 0.70050(16) 0.64498(18) 0.63047(12) 0.0334(6) Uani 1 1 d . . . . .
C52 C 0.75542(17) 0.59276(18) 0.62469(13) 0.0368(7) Uani 1 1 d . . . . .
C53 C 0.77739(18) 0.57406(19) 0.57399(15) 0.0419(8) Uani 1 1 d . . . . .
H53 H 0.754332 0.597718 0.542809 0.050 Uiso 1 1 calc R U . . .
C54 C 0.8310(2) 0.5228(2) 0.56943(19) 0.0525(9) Uani 1 1 d . . . . .
H54 H 0.844277 0.510531 0.535241 0.063 Uiso 1 1 calc R U . . .
C55 C 0.8664(2) 0.4881(2) 0.6153(2) 0.0616(12) Uani 1 1 d . . . . .
H55 H 0.904097 0.453252 0.611760 0.074 Uiso 1 1 calc R U . . .
C56 C 0.8479(2) 0.5036(2) 0.6637(2) 0.0578(11) Uani 1 1 d . . . . .
H56 H 0.872792 0.479399 0.693907 0.069 Uiso 1 1 calc R U . . .
C57 C 0.79153(19) 0.5556(2) 0.67144(16) 0.0453(8) Uani 1 1 d . . . . .
C58 C 0.7701(2) 0.5718(2) 0.72087(15) 0.0505(9) Uani 1 1 d . . . . .
H58 H 0.794247 0.547685 0.751472 0.061 Uiso 1 1 calc R U . . .
C59 C 0.7149(2) 0.6218(2) 0.72761(14) 0.0463(8) Uani 1 1 d . . . . .
C60 C 0.6929(3) 0.6398(3) 0.77868(16) 0.0611(11) Uani 1 1 d . . . . .
H60 H 0.716416 0.615909 0.809590 0.073 Uiso 1 1 calc R U . . .
C61 C 0.6406(3) 0.6891(3) 0.78407(17) 0.0667(12) Uani 1 1 d . . . . .
H61 H 0.627745 0.699781 0.818621 0.080 Uiso 1 1 calc R U . . .
C62 C 0.6034(2) 0.7264(3) 0.73854(16) 0.0552(10) Uani 1 1 d . . . . .
H62 H 0.565988 0.761338 0.742768 0.066 Uiso 1 1 calc R U . . .
C63 C 0.62239(19) 0.7108(2) 0.68887(14) 0.0426(8) Uani 1 1 d . . . . .
H63 H 0.597520 0.735092 0.658664 0.051 Uiso 1 1 calc R U . . .
C64 C 0.67879(17) 0.65888(19) 0.68138(13) 0.0378(7) Uani 1 1 d . . . . .
C65 C 0.47183(15) 0.54824(17) 0.68941(12) 0.0305(6) Uani 1 1 d . . . . .
C66 C 0.51419(19) 0.5316(2) 0.73273(14) 0.0424(7) Uani 1 1 d . . . . .
H66A H 0.562457 0.527544 0.730597 0.051 Uiso 1 1 calc R U . . .
H66B H 0.496271 0.523762 0.765885 0.051 Uiso 1 1 calc R U . . .
C67 C 0.39560(16) 0.55618(19) 0.69053(11) 0.0311(6) Uani 1 1 d . . . . .
C68 C 0.35254(17) 0.48904(19) 0.69484(12) 0.0349(7) Uani 1 1 d . . . . .
C69 C 0.3796(2) 0.4103(2) 0.70131(14) 0.0425(8) Uani 1 1 d . . . . .
H69 H 0.428008 0.401805 0.703036 0.051 Uiso 1 1 calc R U . . .
C70 C 0.3362(2) 0.3466(2) 0.70505(16) 0.0527(9) Uani 1 1 d . . . . .
H70 H 0.354826 0.294343 0.709258 0.063 Uiso 1 1 calc R U . . .
C71 C 0.2636(2) 0.3581(2) 0.70269(16) 0.0537(10) Uani 1 1 d . . . . .
H71 H 0.234226 0.313444 0.705200 0.064 Uiso 1 1 calc R U . . .
C72 C 0.2360(2) 0.4320(2) 0.69691(14) 0.0454(8) Uani 1 1 d . . . . .
H72 H 0.187465 0.438612 0.695907 0.055 Uiso 1 1 calc R U . . .
C73 C 0.27917(18) 0.5004(2) 0.69227(13) 0.0395(7) Uani 1 1 d . . . . .
C74 C 0.25135(18) 0.5763(2) 0.68623(13) 0.0413(7) Uani 1 1 d . . . . .
H74 H 0.202766 0.582714 0.685090 0.050 Uiso 1 1 calc R U . . .
C75 C 0.29245(17) 0.6436(2) 0.68176(13) 0.0374(7) Uani 1 1 d . . . . .
C76 C 0.26439(19) 0.7215(2) 0.67501(15) 0.0448(8) Uani 1 1 d . . . . .
H76 H 0.215928 0.728890 0.674013 0.054 Uiso 1 1 calc R U . . .
C77 C 0.3058(2) 0.7857(2) 0.66995(16) 0.0482(9) Uani 1 1 d . . . . .
H77 H 0.286166 0.837304 0.664825 0.058 Uiso 1 1 calc R U . . .
C78 C 0.37759(19) 0.7757(2) 0.67228(14) 0.0424(7) Uani 1 1 d . . . . .
H78 H 0.405962 0.821125 0.668940 0.051 Uiso 1 1 calc R U . . .
C79 C 0.40763(18) 0.70251(19) 0.67922(13) 0.0371(7) Uani 1 1 d . . . . .
H79 H 0.456432 0.697722 0.681201 0.045 Uiso 1 1 calc R U . . .
C80 C 0.36606(17) 0.63260(19) 0.68356(12) 0.0333(6) Uani 1 1 d . . . . .
C81 C 0.39668(15) 0.75114(16) 0.52265(11) 0.0276(6) Uani 1 1 d . . . . .
C82 C 0.33381(17) 0.7686(2) 0.53466(14) 0.0404(7) Uani 1 1 d . . . . .
H82A H 0.310558 0.733171 0.556029 0.049 Uiso 1 1 calc R U . . .
H82B H 0.312021 0.816614 0.521905 0.049 Uiso 1 1 calc R U . . .
C83 C 0.43474(16) 0.80719(16) 0.48958(12) 0.0319(6) Uani 1 1 d . . . . .
C84 C 0.41909(17) 0.81217(17) 0.43387(13) 0.0340(6) Uani 1 1 d . . . . .
C85 C 0.36550(17) 0.76563(19) 0.40560(13) 0.0386(7) Uani 1 1 d . . . . .
H85 H 0.338917 0.730493 0.424726 0.046 Uiso 1 1 calc R U . . .
C86 C 0.3521(2) 0.7710(2) 0.35172(15) 0.0466(8) Uani 1 1 d . . . . .
H86 H 0.315956 0.740108 0.333770 0.056 Uiso 1 1 calc R U . . .
C87 C 0.3912(2) 0.8220(2) 0.32202(15) 0.0530(9) Uani 1 1 d . . . . .
H87 H 0.381979 0.823627 0.284307 0.064 Uiso 1 1 calc R U . . .
C88 C 0.4419(2) 0.8687(2) 0.34674(15) 0.0493(9) Uani 1 1 d . . . . .
H88 H 0.466738 0.903966 0.326346 0.059 Uiso 1 1 calc R U . . .
C89 C 0.45826(18) 0.86498(19) 0.40365(14) 0.0397(7) Uani 1 1 d . . . . .
C90 C 0.51100(19) 0.9107(2) 0.43005(15) 0.0433(8) Uani 1 1 d . . . . .
H90 H 0.536003 0.946320 0.410055 0.052 Uiso 1 1 calc R U . . .
C91 C 0.52800(18) 0.90554(19) 0.48472(15) 0.0407(7) Uani 1 1 d . . . . .
C92 C 0.5824(2) 0.9520(2) 0.51264(17) 0.0482(9) Uani 1 1 d . . . . .
H92 H 0.606529 0.989370 0.493283 0.058 Uiso 1 1 calc R U . . .
C93 C 0.6003(2) 0.9440(2) 0.56564(18) 0.0551(10) Uani 1 1 d . . . . .
H93 H 0.638424 0.973011 0.582582 0.066 Uiso 1 1 calc R U . . .
C94 C 0.5621(2) 0.8920(2) 0.59603(15) 0.0493(9) Uani 1 1 d . . . . .
H94 H 0.573397 0.888478 0.633515 0.059 Uiso 1 1 calc R U . . .
C95 C 0.50928(18) 0.84737(19) 0.57169(14) 0.0389(7) Uani 1 1 d . . . . .
H95 H 0.484624 0.812542 0.592498 0.047 Uiso 1 1 calc R U . . .
C96 C 0.49034(17) 0.85200(17) 0.51536(13) 0.0352(7) Uani 1 1 d . . . . .
C97 C 0.1130(3) 0.4900(3) 0.31156(19) 0.0726(15) Uani 1 1 d . . . . .
H97 H 0.140335 0.493538 0.345009 0.087 Uiso 1 1 calc R U . . .
C98 C 0.0688(3) 0.5491(3) 0.2956(3) 0.0832(18) Uani 1 1 d . . . . .
H98 H 0.064722 0.594510 0.317559 0.100 Uiso 1 1 calc R U . . .
C99 C 0.0291(3) 0.5428(4) 0.2464(3) 0.0892(19) Uani 1 1 d . . . . .
H99 H -0.002530 0.583750 0.234593 0.107 Uiso 1 1 calc R U . . .
C100 C 0.0359(3) 0.4785(4) 0.2157(2) 0.0758(14) Uani 1 1 d . . . . .
H100 H 0.009393 0.474296 0.181904 0.091 Uiso 1 1 calc R U . . .
C101 C 0.0802(3) 0.4200(3) 0.2327(2) 0.0644(12) Uani 1 1 d . . . . .
H101 H 0.084336 0.374287 0.210995 0.077 Uiso 1 1 calc R U . . .
C102 C 0.1187(2) 0.4256(3) 0.2802(2) 0.0668(12) Uani 1 1 d . . . . .
H102 H 0.149959 0.384074 0.291745 0.080 Uiso 1 1 calc R U . . .
C103 C 0.8824(3) 0.5958(4) 0.3368(3) 0.0886(19) Uani 1 1 d . . . . .
H103 H 0.851831 0.553117 0.326339 0.106 Uiso 1 1 calc R U . . .
C104 C 0.9265(3) 0.5885(3) 0.3796(3) 0.0771(15) Uani 1 1 d . . . . .
H104 H 0.928335 0.540247 0.399322 0.093 Uiso 1 1 calc R U . . .
C105 C 0.9700(3) 0.6501(4) 0.3960(2) 0.0831(16) Uani 1 1 d . . . . .
H105 H 1.000859 0.645212 0.427669 0.100 Uiso 1 1 calc R U . . .
C106 C 0.9687(3) 0.7189(3) 0.3664(3) 0.0852(17) Uani 1 1 d . . . . .
H106 H 0.999072 0.761620 0.377123 0.102 Uiso 1 1 calc R U . . .
C107 C 0.9231(4) 0.7254(3) 0.3215(2) 0.0866(17) Uani 1 1 d . . . . .
H107 H 0.921439 0.772357 0.300289 0.104 Uiso 1 1 calc R U . . .
C108 C 0.8799(3) 0.6624(5) 0.3077(2) 0.096(2) Uani 1 1 d . . . . .
H108 H 0.847619 0.666201 0.276829 0.116 Uiso 1 1 calc R U . . .
Li1 Li 0.4807(3) 0.4734(3) 0.5875(2) 0.0313(10) Uani 1 1 d . . . . .
Li2 Li 0.4290(3) 0.5910(3) 0.4914(2) 0.0323(10) Uani 1 1 d . . . . .
Li3 Li 0.5905(3) 0.5580(3) 0.5176(2) 0.0333(11) Uani 1 1 d . . . . .
Li4 Li 0.5270(3) 0.6911(3) 0.5214(2) 0.0322(10) Uani 1 1 d . . . . .
Li5 Li 0.5794(3) 0.5709(3) 0.6185(2) 0.0320(11) Uani 1 1 d . . . . .
Li6 Li 0.4187(3) 0.6104(3) 0.5920(2) 0.0320(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0306
1 -1 0 0.0496
-1 -1 0 0.0436
1 1 0 0.0366
0 0 -1 0.0267
0 0 1 0.0247
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
C1 O1 Li1 128.0(2) . . ?
C1 O1 Li2 112.1(2) . . ?
C1 O1 Li6 121.8(2) . . ?
Li1 O1 Li2 114.6(2) . . ?
Li1 O1 Li6 85.6(2) . . ?
Li2 O1 Li6 83.1(2) . . ?
C17 O2 Li2 129.7(2) . . ?
C17 O2 Li3 109.6(2) . . ?
C17 O2 Li4 123.4(2) . . ?
Li2 O2 Li3 115.0(2) . . ?
Li2 O2 Li4 85.3(2) . . ?
Li3 O2 Li4 82.3(2) . . ?
C33 O3 Li1 112.5(2) . . ?
C33 O3 Li3 127.2(2) . . ?
C33 O3 Li5 122.1(2) . . ?
Li1 O3 Li5 82.9(2) . . ?
Li3 O3 Li1 115.8(2) . . ?
Li3 O3 Li5 84.3(2) . . ?
C49 O4 Li3 124.9(2) . . ?
C49 O4 Li4 127.0(2) . . ?
C49 O4 Li5 110.9(2) . . ?
Li4 O4 Li3 83.4(2) . . ?
Li4 O4 Li5 116.7(2) . . ?
Li5 O4 Li3 83.4(2) . . ?
C65 O5 Li1 119.2(2) . . ?
C65 O5 Li5 130.2(2) . . ?
C65 O5 Li6 112.5(2) . . ?
Li5 O5 Li1 84.3(2) . . ?
Li5 O5 Li6 113.6(2) . . ?
Li6 O5 Li1 83.0(2) . . ?
C81 O6 Li2 119.9(2) . . ?
C81 O6 Li4 112.2(2) . . ?
C81 O6 Li6 129.9(2) . . ?
Li4 O6 Li2 83.4(2) . . ?
Li6 O6 Li2 84.0(2) . . ?
Li6 O6 Li4 114.0(2) . . ?
O1 C1 C3 112.2(2) . . ?
O1 C1 Li2 40.90(16) . . ?
C2 C1 O1 126.5(3) . . ?
C2 C1 C3 121.3(3) . . ?
C2 C1 Li2 165.4(3) . . ?
C3 C1 Li2 71.80(19) . . ?
C1 C3 Li2 75.93(19) . . ?
C4 C3 C1 121.7(3) . . ?
C4 C3 C16 120.2(3) . . ?
C4 C3 Li2 115.7(2) . . ?
C16 C3 C1 118.1(3) . . ?
C16 C3 Li2 77.0(2) . . ?
C3 C4 C5 122.6(3) . . ?
C3 C4 C9 118.9(3) . . ?
C5 C4 C9 118.5(3) . . ?
C6 C5 C4 120.6(3) . . ?
C5 C6 C7 120.6(4) . . ?
C8 C7 C6 120.7(4) . . ?
C7 C8 C9 121.2(4) . . ?
C8 C9 C4 118.4(3) . . ?
C10 C9 C4 120.1(3) . . ?
C10 C9 C8 121.5(3) . . ?
C9 C10 C11 121.6(3) . . ?
C10 C11 C12 122.6(3) . . ?
C10 C11 C16 118.8(3) . . ?
C16 C11 C12 118.6(3) . . ?
C13 C12 C11 120.7(3) . . ?
C12 C13 C14 120.9(3) . . ?
C15 C14 C13 120.7(4) . . ?
C14 C15 C16 121.0(3) . . ?
C3 C16 C11 120.5(3) . . ?
C3 C16 C15 121.4(3) . . ?
C3 C16 Li2 72.8(2) . . ?
C11 C16 C15 118.1(3) . . ?
C11 C16 Li2 118.3(2) . . ?
C15 C16 Li2 82.1(2) . . ?
O2 C17 C19 112.8(2) . . ?
O2 C17 Li3 42.25(17) . . ?
C18 C17 O2 124.8(3) . . ?
C18 C17 C19 122.4(3) . . ?
C18 C17 Li3 161.8(3) . . ?
C19 C17 Li3 72.16(19) . . ?
C17 C19 Li3 75.58(19) . . ?
C20 C19 C17 121.5(3) . . ?
C20 C19 C32 120.0(3) . . ?
C20 C19 Li3 111.8(2) . . ?
C32 C19 C17 118.4(3) . . ?
C32 C19 Li3 78.8(2) . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 C25 119.7(3) . . ?
C21 C20 C25 118.0(3) . . ?
C22 C21 C20 120.8(3) . . ?
C21 C22 C23 121.1(4) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 120.5(4) . . ?
C24 C25 C20 118.9(3) . . ?
C26 C25 C20 119.1(3) . . ?
C26 C25 C24 121.9(3) . . ?
C27 C26 C25 122.0(3) . . ?
C26 C27 C28 122.6(3) . . ?
C26 C27 C32 119.3(3) . . ?
C32 C27 C28 118.1(3) . . ?
C29 C28 C27 121.5(3) . . ?
C28 C29 C30 120.4(3) . . ?
C31 C30 C29 120.9(3) . . ?
C30 C31 C32 121.0(3) . . ?
C19 C32 C27 119.8(3) . . ?
C19 C32 C31 122.1(3) . . ?
C19 C32 Li3 71.05(19) . . ?
C27 C32 Li3 115.6(2) . . ?
C31 C32 C27 118.1(3) . . ?
C31 C32 Li3 85.3(2) . . ?
O3 C33 C35 112.4(2) . . ?
O3 C33 Li1 40.61(16) . . ?
C34 C33 O3 125.9(3) . . ?
C34 C33 C35 121.6(3) . . ?
C34 C33 Li1 163.1(3) . . ?
C35 C33 Li1 72.71(19) . . ?
C33 C35 Li1 75.41(19) . . ?
C36 C35 C33 120.5(3) . . ?
C36 C35 C48 120.3(3) . . ?
C36 C35 Li1 115.3(2) . . ?
C48 C35 C33 119.1(3) . . ?
C48 C35 Li1 77.0(2) . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 C41 119.4(3) . . ?
C37 C36 C41 118.6(3) . . ?
C38 C37 C36 121.0(3) . . ?
C37 C38 C39 119.9(4) . . ?
C40 C39 C38 121.1(4) . . ?
C39 C40 C41 121.8(4) . . ?
C40 C41 C36 117.7(3) . . ?
C42 C41 C36 118.9(3) . . ?
C42 C41 C40 123.4(3) . . ?
C43 C42 C41 122.6(3) . . ?
C42 C43 C44 122.9(3) . . ?
C42 C43 C48 118.8(3) . . ?
C44 C43 C48 118.3(3) . . ?
C45 C44 C43 121.3(3) . . ?
C44 C45 C46 120.3(4) . . ?
C47 C46 C45 121.0(4) . . ?
C46 C47 C48 121.3(3) . . ?
C35 C48 C43 119.9(3) . . ?
C35 C48 C47 122.3(3) . . ?
C35 C48 Li1 73.04(19) . . ?
C43 C48 Li1 118.2(2) . . ?
C47 C48 C43 117.8(3) . . ?
C47 C48 Li1 81.4(2) . . ?
O4 C49 C51 112.5(2) . . ?
O4 C49 Li5 41.60(17) . . ?
C50 C49 O4 126.6(3) . . ?
C50 C49 C51 120.9(3) . . ?
C50 C49 Li5 165.9(3) . . ?
C51 C49 Li5 71.43(19) . . ?
C49 C51 Li5 75.9(2) . . ?
C52 C51 C49 120.7(3) . . ?
C52 C51 C64 120.2(3) . . ?
C52 C51 Li5 112.0(2) . . ?
C64 C51 C49 119.1(3) . . ?
C64 C51 Li5 80.3(2) . . ?
C51 C52 C53 122.4(3) . . ?
C51 C52 C57 119.5(3) . . ?
C53 C52 C57 118.0(3) . . ?
C54 C53 C52 121.3(4) . . ?
C53 C54 C55 120.2(4) . . ?
C56 C55 C54 120.9(4) . . ?
C55 C56 C57 122.0(4) . . ?
C56 C57 C52 117.6(4) . . ?
C58 C57 C52 118.9(3) . . ?
C58 C57 C56 123.5(4) . . ?
C57 C58 C59 122.8(3) . . ?
C58 C59 C60 123.2(4) . . ?
C58 C59 C64 118.7(3) . . ?
C60 C59 C64 118.1(4) . . ?
C61 C60 C59 122.0(4) . . ?
C60 C61 C62 121.0(4) . . ?
C63 C62 C61 119.1(4) . . ?
C62 C63 C64 121.6(4) . . ?
C51 C64 C59 119.9(3) . . ?
C51 C64 C63 122.0(3) . . ?
C51 C64 Li5 69.7(2) . . ?
C59 C64 Li5 118.8(2) . . ?
C63 C64 C59 118.2(3) . . ?
C63 C64 Li5 84.3(2) . . ?
O5 C65 C67 112.5(2) . . ?
O5 C65 Li6 40.77(16) . . ?
C66 C65 O5 125.2(3) . . ?
C66 C65 C67 122.3(3) . . ?
C66 C65 Li6 162.1(3) . . ?
C67 C65 Li6 72.90(19) . . ?
C65 C67 Li6 75.57(19) . . ?
C68 C67 C65 121.9(3) . . ?
C68 C67 Li6 119.5(2) . . ?
C80 C67 C65 118.2(3) . . ?
C80 C67 C68 119.8(3) . . ?
C80 C67 Li6 71.85(19) . . ?
C67 C68 C69 122.1(3) . . ?
C67 C68 C73 119.1(3) . . ?
C69 C68 C73 118.8(3) . . ?
C70 C69 C68 120.5(4) . . ?
C69 C70 C71 120.5(4) . . ?
C72 C71 C70 120.8(3) . . ?
C71 C72 C73 120.8(4) . . ?
C72 C73 C68 118.7(3) . . ?
C74 C73 C68 120.1(3) . . ?
C74 C73 C72 121.2(3) . . ?
C73 C74 C75 122.1(3) . . ?
C74 C75 C76 122.5(3) . . ?
C74 C75 C80 118.1(3) . . ?
C76 C75 C80 119.4(3) . . ?
C77 C76 C75 121.0(3) . . ?
C76 C77 C78 120.0(3) . . ?
C79 C78 C77 121.6(3) . . ?
C78 C79 C80 120.5(3) . . ?
C78 C79 Li6 118.6(3) . . ?
C80 C79 Li6 72.05(19) . . ?
C67 C80 C75 120.8(3) . . ?
C67 C80 C79 121.8(3) . . ?
C67 C80 Li6 77.9(2) . . ?
C75 C80 Li6 117.8(2) . . ?
C79 C80 C75 117.4(3) . . ?
C79 C80 Li6 77.0(2) . . ?
O6 C81 C83 113.5(2) . . ?
O6 C81 Li4 40.74(16) . . ?
C82 C81 O6 125.7(3) . . ?
C82 C81 C83 120.7(3) . . ?
C82 C81 Li4 165.0(3) . . ?
C83 C81 Li4 73.15(19) . . ?
C81 C83 Li4 74.78(19) . . ?
C84 C83 C81 121.6(3) . . ?
C84 C83 C96 119.9(3) . . ?
C84 C83 Li4 113.8(2) . . ?
C96 C83 C81 118.3(3) . . ?
C96 C83 Li4 78.2(2) . . ?
C83 C84 C85 122.2(3) . . ?
C83 C84 C89 119.7(3) . . ?
C85 C84 C89 118.1(3) . . ?
C86 C85 C84 120.9(3) . . ?
C85 C86 C87 121.0(4) . . ?
C88 C87 C86 120.8(3) . . ?
C87 C88 C89 120.3(3) . . ?
C88 C89 C84 118.9(3) . . ?
C90 C89 C84 119.4(3) . . ?
C90 C89 C88 121.7(3) . . ?
C91 C90 C89 121.8(3) . . ?
C90 C91 C92 122.6(3) . . ?
C90 C91 C96 119.6(3) . . ?
C96 C91 C92 117.9(3) . . ?
C93 C92 C91 122.0(3) . . ?
C92 C93 C94 120.0(3) . . ?
C95 C94 C93 120.4(4) . . ?
C94 C95 C96 121.2(3) . . ?
C83 C96 C91 119.6(3) . . ?
C83 C96 C95 122.0(3) . . ?
C95 C96 C91 118.4(3) . . ?
C98 C97 C102 120.3(5) . . ?
C97 C98 C99 119.0(5) . . ?
C100 C99 C98 119.8(5) . . ?
C99 C100 C101 120.1(5) . . ?
C100 C101 C102 120.6(5) . . ?
C101 C102 C97 120.3(5) . . ?
C104 C103 C108 120.8(6) . . ?
C103 C104 C105 120.5(6) . . ?
C104 C105 C106 119.5(6) . . ?
C107 C106 C105 119.4(5) . . ?
C106 C107 C108 118.2(6) . . ?
C103 C108 C107 121.4(6) . . ?
O1 Li1 O3 123.1(3) . . ?
O1 Li1 O5 96.7(2) . . ?
O1 Li1 C33 141.2(3) . . ?
O1 Li1 C35 153.2(3) . . ?
O1 Li1 C48 125.4(3) . . ?
O1 Li1 Li2 33.37(14) . . ?
O1 Li1 Li3 92.6(2) . . ?
O1 Li1 Li5 116.2(2) . . ?
O1 Li1 Li6 48.76(17) . . ?
O3 Li1 O5 95.0(2) . . ?
O3 Li1 C33 26.87(11) . . ?
O3 Li1 C35 58.37(15) . . ?
O3 Li1 C48 80.12(19) . . ?
O3 Li1 Li2 90.6(2) . . ?
O3 Li1 Li3 31.67(13) . . ?
O3 Li1 Li5 49.04(17) . . ?
O3 Li1 Li6 114.4(2) . . ?
O5 Li1 C33 106.8(2) . . ?
O5 Li1 C35 110.0(2) . . ?
O5 Li1 C48 132.9(2) . . ?
O5 Li1 Li2 93.3(2) . . ?
O5 Li1 Li3 91.0(2) . . ?
O5 Li1 Li5 46.06(17) . . ?
O5 Li1 Li6 48.17(17) . . ?
C33 Li1 C48 54.27(13) . . ?
C33 Li1 Li2 113.22(19) . . ?
C33 Li1 Li3 57.37(14) . . ?
C35 Li1 C33 31.88(10) . . ?
C35 Li1 C48 29.96(11) . . ?
C35 Li1 Li2 141.6(2) . . ?
C35 Li1 Li3 89.25(18) . . ?
C48 Li1 Li2 133.2(2) . . ?
C48 Li1 Li3 105.65(19) . . ?
Li2 Li1 Li3 59.39(16) . . ?
Li5 Li1 C33 66.14(17) . . ?
Li5 Li1 C35 85.4(2) . . ?
Li5 Li1 C48 115.2(2) . . ?
Li5 Li1 Li2 90.1(2) . . ?
Li5 Li1 Li3 51.24(17) . . ?
Li5 Li1 Li6 76.2(2) . . ?
Li6 Li1 C33 139.8(2) . . ?
Li6 Li1 C35 158.0(3) . . ?
Li6 Li1 C48 165.4(2) . . ?
Li6 Li1 Li2 51.68(17) . . ?
Li6 Li1 Li3 88.52(19) . . ?
O1 Li2 O6 95.4(2) . . ?
O1 Li2 C1 26.98(11) . . ?
O1 Li2 C3 59.05(16) . . ?
O1 Li2 C16 79.88(19) . . ?
O1 Li2 Li1 32.05(14) . . ?
O1 Li2 Li3 92.8(2) . . ?
O1 Li2 Li4 115.9(3) . . ?
O1 Li2 Li6 48.90(17) . . ?
O2 Li2 O1 124.9(3) . . ?
O2 Li2 O6 96.4(2) . . ?
O2 Li2 C1 143.5(3) . . ?
O2 Li2 C3 152.8(3) . . ?
O2 Li2 C16 123.7(3) . . ?
O2 Li2 Li1 93.6(2) . . ?
O2 Li2 Li3 33.16(15) . . ?
O2 Li2 Li4 49.04(17) . . ?
O2 Li2 Li6 116.4(3) . . ?
O6 Li2 C1 106.5(2) . . ?
O6 Li2 C3 110.4(2) . . ?
O6 Li2 C16 134.4(3) . . ?
O6 Li2 Li1 93.0(2) . . ?
O6 Li2 Li3 92.4(2) . . ?
O6 Li2 Li4 47.58(17) . . ?
O6 Li2 Li6 46.71(17) . . ?
C1 Li2 Li1 57.69(14) . . ?
C1 Li2 Li3 116.1(2) . . ?
C3 Li2 C1 32.28(11) . . ?
C3 Li2 C16 30.17(11) . . ?
C3 Li2 Li1 89.85(18) . . ?
C3 Li2 Li3 144.3(2) . . ?
C16 Li2 C1 54.44(13) . . ?
C16 Li2 Li1 104.09(19) . . ?
C16 Li2 Li3 132.9(2) . . ?
Li3 Li2 Li1 60.90(16) . . ?
Li4 Li2 C1 140.9(2) . . ?
Li4 Li2 C3 158.0(3) . . ?
Li4 Li2 C16 164.2(2) . . ?
Li4 Li2 Li1 91.0(2) . . ?
Li4 Li2 Li3 51.27(17) . . ?
Li6 Li2 C1 66.00(18) . . ?
Li6 Li2 C3 86.8(2) . . ?
Li6 Li2 C16 116.6(2) . . ?
Li6 Li2 Li1 52.15(16) . . ?
Li6 Li2 Li3 89.9(2) . . ?
Li6 Li2 Li4 76.4(2) . . ?
O2 Li3 O4 96.6(2) . . ?
O2 Li3 C17 28.12(11) . . ?
O2 Li3 C19 59.70(16) . . ?
O2 Li3 C32 81.72(19) . . ?
O2 Li3 Li1 91.2(2) . . ?
O2 Li3 Li2 31.85(14) . . ?
O2 Li3 Li4 49.47(17) . . ?
O2 Li3 Li5 116.5(3) . . ?
O3 Li3 O2 122.2(3) . . ?
O3 Li3 O4 96.8(2) . . ?
O3 Li3 C17 139.6(3) . . ?
O3 Li3 C19 151.8(3) . . ?
O3 Li3 C32 123.8(2) . . ?
O3 Li3 Li1 32.53(14) . . ?
O3 Li3 Li2 91.7(2) . . ?
O3 Li3 Li4 117.4(3) . . ?
O3 Li3 Li5 49.07(17) . . ?
O4 Li3 C17 109.9(2) . . ?
O4 Li3 C19 111.2(2) . . ?
O4 Li3 C32 133.2(3) . . ?
O4 Li3 Li1 91.8(2) . . ?
O4 Li3 Li2 92.1(2) . . ?
O4 Li3 Li4 47.16(17) . . ?
O4 Li3 Li5 47.83(17) . . ?
C17 Li3 C32 54.34(13) . . ?
C17 Li3 Li1 114.5(2) . . ?
C17 Li3 Li2 58.54(15) . . ?
C19 Li3 C17 32.26(11) . . ?
C19 Li3 C32 30.19(11) . . ?
C19 Li3 Li1 143.8(2) . . ?
C19 Li3 Li2 90.79(18) . . ?
C32 Li3 Li1 134.9(2) . . ?
C32 Li3 Li2 107.5(2) . . ?
Li2 Li3 Li1 59.71(16) . . ?
Li4 Li3 C17 67.72(18) . . ?
Li4 Li3 C19 85.8(2) . . ?
Li4 Li3 C32 115.9(2) . . ?
Li4 Li3 Li1 90.7(2) . . ?
Li4 Li3 Li2 52.15(17) . . ?
Li4 Li3 Li5 78.3(2) . . ?
Li5 Li3 C17 143.5(2) . . ?
Li5 Li3 C19 159.0(3) . . ?
Li5 Li3 C32 161.7(3) . . ?
Li5 Li3 Li1 51.07(17) . . ?
Li5 Li3 Li2 90.2(2) . . ?
O2 Li4 C81 104.9(2) . . ?
O2 Li4 C83 109.2(2) . . ?
O2 Li4 Li2 45.63(17) . . ?
O2 Li4 Li3 48.21(17) . . ?
O2 Li4 Li5 91.9(2) . . ?
O2 Li4 Li6 91.4(2) . . ?
O4 Li4 O2 97.6(2) . . ?
O4 Li4 O6 122.5(3) . . ?
O4 Li4 C81 142.0(3) . . ?
O4 Li4 C83 153.2(3) . . ?
O4 Li4 Li2 115.3(2) . . ?
O4 Li4 Li3 49.39(17) . . ?
O4 Li4 Li5 32.03(14) . . ?
O4 Li4 Li6 90.9(2) . . ?
O6 Li4 O2 94.4(2) . . ?
O6 Li4 C81 27.09(11) . . ?
O6 Li4 C83 59.02(15) . . ?
O6 Li4 Li2 49.06(17) . . ?
O6 Li4 Li3 116.1(3) . . ?
O6 Li4 Li5 91.9(2) . . ?
O6 Li4 Li6 32.68(14) . . ?
C81 Li4 Li5 115.9(2) . . ?
C81 Li4 Li6 58.78(14) . . ?
C83 Li4 C81 32.08(10) . . ?
C83 Li4 Li5 144.4(2) . . ?
C83 Li4 Li6 90.76(18) . . ?
Li2 Li4 C81 65.60(17) . . ?
Li2 Li4 C83 86.29(19) . . ?
Li2 Li4 Li5 88.85(19) . . ?
Li2 Li4 Li6 51.73(17) . . ?
Li3 Li4 C81 140.8(2) . . ?
Li3 Li4 C83 157.4(3) . . ?
Li3 Li4 Li2 76.6(2) . . ?
Li3 Li4 Li5 51.19(17) . . ?
Li3 Li4 Li6 90.1(2) . . ?
Li6 Li4 Li5 59.41(16) . . ?
O3 Li5 C49 108.8(2) . . ?
O3 Li5 C51 114.6(2) . . ?
O3 Li5 C64 139.0(3) . . ?
O3 Li5 Li1 48.11(17) . . ?
O3 Li5 Li3 46.64(17) . . ?
O3 Li5 Li4 90.7(2) . . ?
O3 Li5 Li6 92.8(2) . . ?
O4 Li5 O3 95.3(2) . . ?
O4 Li5 C49 27.51(11) . . ?
O4 Li5 C51 59.93(16) . . ?
O4 Li5 C64 80.55(19) . . ?
O4 Li5 Li1 115.9(3) . . ?
O4 Li5 Li3 48.72(17) . . ?
O4 Li5 Li4 31.30(14) . . ?
O4 Li5 Li6 90.3(2) . . ?
O5 Li5 O3 97.6(2) . . ?
O5 Li5 O4 123.1(3) . . ?
O5 Li5 C49 139.6(3) . . ?
O5 Li5 C51 147.5(3) . . ?
O5 Li5 C64 118.9(2) . . ?
O5 Li5 Li1 49.65(18) . . ?
O5 Li5 Li3 117.5(3) . . ?
O5 Li5 Li4 93.3(2) . . ?
O5 Li5 Li6 34.07(15) . . ?
C49 Li5 C64 54.51(13) . . ?
C49 Li5 Li4 57.38(14) . . ?
C49 Li5 Li6 112.73(19) . . ?
C51 Li5 C49 32.66(11) . . ?
C51 Li5 C64 29.99(11) . . ?
C51 Li5 Li4 89.94(18) . . ?
C51 Li5 Li6 139.9(2) . . ?
C64 Li5 Li4 104.08(19) . . ?
C64 Li5 Li6 127.8(2) . . ?
Li1 Li5 C49 142.4(2) . . ?
Li1 Li5 C51 162.7(3) . . ?
Li1 Li5 C64 163.0(2) . . ?
Li1 Li5 Li3 77.7(2) . . ?
Li1 Li5 Li4 90.1(2) . . ?
Li1 Li5 Li6 52.24(17) . . ?
Li3 Li5 C49 67.27(18) . . ?
Li3 Li5 C51 89.1(2) . . ?
Li3 Li5 C64 118.5(2) . . ?
Li3 Li5 Li4 50.47(17) . . ?
Li3 Li5 Li6 89.7(2) . . ?
Li6 Li5 Li4 59.56(15) . . ?
O1 Li6 C65 104.2(2) . . ?
O1 Li6 C67 104.8(2) . . ?
O1 Li6 C79 157.5(3) . . ?
O1 Li6 C80 126.6(2) . . ?
O1 Li6 Li1 45.69(16) . . ?
O1 Li6 Li2 48.00(17) . . ?
O1 Li6 Li4 93.3(2) . . ?
O1 Li6 Li5 91.4(2) . . ?
O5 Li6 O1 94.3(2) . . ?
O5 Li6 C65 26.73(11) . . ?
O5 Li6 C67 57.79(15) . . ?
O5 Li6 C79 81.5(2) . . ?
O5 Li6 C80 80.6(2) . . ?
O5 Li6 Li1 48.87(17) . . ?
O5 Li6 Li2 115.6(2) . . ?
O5 Li6 Li4 93.1(2) . . ?
O5 Li6 Li5 32.34(14) . . ?
O6 Li6 O1 97.0(2) . . ?
O6 Li6 O5 125.5(3) . . ?
O6 Li6 C65 144.9(3) . . ?
O6 Li6 C67 157.7(3) . . ?
O6 Li6 C79 103.5(2) . . ?
O6 Li6 C80 129.1(2) . . ?
O6 Li6 Li1 116.8(3) . . ?
O6 Li6 Li2 49.25(17) . . ?
O6 Li6 Li4 33.31(14) . . ?
O6 Li6 Li5 94.1(2) . . ?
C65 Li6 Li4 116.6(2) . . ?
C65 Li6 Li5 58.16(15) . . ?
C67 Li6 C65 31.53(11) . . ?
C67 Li6 Li4 146.1(2) . . ?
C67 Li6 Li5 89.67(18) . . ?
C79 Li6 C65 63.18(15) . . ?
C79 Li6 C67 54.27(13) . . ?
C79 Li6 Li4 108.9(2) . . ?
C79 Li6 Li5 96.28(19) . . ?
C80 Li6 C65 54.66(14) . . ?
C80 Li6 C67 30.28(11) . . ?
C80 Li6 C79 30.98(11) . . ?
C80 Li6 Li4 139.8(2) . . ?
C80 Li6 Li5 107.9(2) . . ?
Li1 Li6 C65 64.89(17) . . ?
Li1 Li6 C67 82.47(19) . . ?
Li1 Li6 C79 127.9(2) . . ?
Li1 Li6 C80 112.8(2) . . ?
Li1 Li6 Li4 90.7(2) . . ?
Li1 Li6 Li5 51.57(17) . . ?
Li2 Li6 C65 139.7(2) . . ?
Li2 Li6 C67 152.8(2) . . ?
Li2 Li6 C79 152.5(2) . . ?
Li2 Li6 C80 161.8(3) . . ?
Li2 Li6 Li1 76.2(2) . . ?
Li2 Li6 Li4 51.84(17) . . ?
Li2 Li6 Li5 90.1(2) . . ?
Li5 Li6 Li4 61.03(15) . . ?
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
O1 C1 1.342(3) . ?
O1 Li1 1.869(5) . ?
O1 Li2 1.937(5) . ?
O1 Li6 1.965(5) . ?
O2 C17 1.350(3) . ?
O2 Li2 1.859(6) . ?
O2 Li3 1.927(6) . ?
O2 Li4 1.964(6) . ?
O3 C33 1.344(3) . ?
O3 Li1 1.936(6) . ?
O3 Li3 1.890(5) . ?
O3 Li5 1.964(6) . ?
O4 C49 1.343(3) . ?
O4 Li3 1.957(6) . ?
O4 Li4 1.890(5) . ?
O4 Li5 1.930(5) . ?
O5 C65 1.347(3) . ?
O5 Li1 1.977(5) . ?
O5 Li5 1.868(6) . ?
O5 Li6 1.956(6) . ?
O6 C81 1.345(3) . ?
O6 Li2 1.971(5) . ?
O6 Li4 1.927(5) . ?
O6 Li6 1.894(5) . ?
C1 C2 1.320(4) . ?
C1 C3 1.509(4) . ?
C1 Li2 2.741(6) . ?
C3 C4 1.410(4) . ?
C3 C16 1.412(4) . ?
C3 Li2 2.684(6) . ?
C4 C5 1.423(5) . ?
C4 C9 1.440(4) . ?
C5 C6 1.363(5) . ?
C6 C7 1.416(6) . ?
C7 C8 1.345(6) . ?
C8 C9 1.426(5) . ?
C9 C10 1.392(5) . ?
C10 C11 1.397(5) . ?
C11 C12 1.446(5) . ?
C11 C16 1.431(4) . ?
C12 C13 1.346(6) . ?
C13 C14 1.418(6) . ?
C14 C15 1.355(5) . ?
C15 C16 1.440(5) . ?
C16 Li2 2.737(6) . ?
C17 C18 1.334(4) . ?
C17 C19 1.487(4) . ?
C17 Li3 2.699(6) . ?
C19 C20 1.409(4) . ?
C19 C32 1.410(4) . ?
C19 Li3 2.653(6) . ?
C20 C21 1.429(5) . ?
C20 C25 1.436(5) . ?
C21 C22 1.346(5) . ?
C22 C23 1.413(6) . ?
C23 C24 1.352(6) . ?
C24 C25 1.425(5) . ?
C25 C26 1.398(5) . ?
C26 C27 1.379(5) . ?
C27 C28 1.440(5) . ?
C27 C32 1.438(4) . ?
C28 C29 1.341(6) . ?
C29 C30 1.415(5) . ?
C30 C31 1.355(5) . ?
C31 C32 1.432(4) . ?
C32 Li3 2.751(6) . ?
C33 C34 1.319(4) . ?
C33 C35 1.500(4) . ?
C33 Li1 2.748(6) . ?
C35 C36 1.406(4) . ?
C35 C48 1.415(4) . ?
C35 Li1 2.711(6) . ?
C36 C37 1.423(5) . ?
C36 C41 1.444(5) . ?
C37 C38 1.362(5) . ?
C38 C39 1.422(6) . ?
C39 C40 1.330(7) . ?
C40 C41 1.428(5) . ?
C41 C42 1.403(5) . ?
C42 C43 1.378(5) . ?
C43 C44 1.434(5) . ?
C43 C48 1.443(5) . ?
C44 C45 1.352(6) . ?
C45 C46 1.412(6) . ?
C46 C47 1.353(5) . ?
C47 C48 1.431(5) . ?
C48 Li1 2.762(6) . ?
C49 C50 1.313(4) . ?
C49 C51 1.511(4) . ?
C49 Li5 2.716(6) . ?
C51 C52 1.403(5) . ?
C51 C64 1.415(5) . ?
C51 Li5 2.654(6) . ?
C52 C53 1.427(5) . ?
C52 C57 1.448(5) . ?
C53 C54 1.367(5) . ?
C54 C55 1.408(7) . ?
C55 C56 1.337(7) . ?
C56 C57 1.431(6) . ?
C57 C58 1.384(6) . ?
C58 C59 1.389(6) . ?
C59 C60 1.434(6) . ?
C59 C64 1.438(5) . ?
C60 C61 1.330(7) . ?
C61 C62 1.435(7) . ?
C62 C63 1.370(5) . ?
C63 C64 1.431(5) . ?
C64 Li5 2.790(6) . ?
C65 C66 1.327(5) . ?
C65 C67 1.494(4) . ?
C65 Li6 2.767(6) . ?
C67 C68 1.416(4) . ?
C67 C80 1.408(4) . ?
C67 Li6 2.731(6) . ?
C68 C69 1.426(5) . ?
C68 C73 1.436(5) . ?
C69 C70 1.371(5) . ?
C70 C71 1.422(6) . ?
C71 C72 1.352(6) . ?
C72 C73 1.435(5) . ?
C73 C74 1.386(5) . ?
C74 C75 1.396(5) . ?
C75 C76 1.420(5) . ?
C75 C80 1.442(4) . ?
C76 C77 1.360(5) . ?
C77 C78 1.403(5) . ?
C78 C79 1.364(5) . ?
C79 C80 1.436(5) . ?
C79 Li6 2.718(6) . ?
C80 Li6 2.654(6) . ?
C81 C82 1.326(4) . ?
C81 C83 1.505(4) . ?
C81 Li4 2.734(6) . ?
C83 C84 1.409(4) . ?
C83 C96 1.418(4) . ?
C83 Li4 2.712(6) . ?
C84 C85 1.431(5) . ?
C84 C89 1.440(5) . ?
C85 C86 1.360(5) . ?
C86 C87 1.413(6) . ?
C87 C88 1.358(6) . ?
C88 C89 1.439(5) . ?
C89 C90 1.393(5) . ?
C90 C91 1.387(5) . ?
C91 C92 1.437(5) . ?
C91 C96 1.437(5) . ?
C92 C93 1.352(6) . ?
C93 C94 1.423(6) . ?
C94 C95 1.364(5) . ?
C95 C96 1.432(5) . ?
C97 C98 1.347(8) . ?
C97 C102 1.350(8) . ?
C98 C99 1.395(10) . ?
C99 C100 1.342(9) . ?
C100 C101 1.347(8) . ?
C101 C102 1.348(7) . ?
C103 C104 1.311(9) . ?
C103 C108 1.334(10) . ?
C104 C105 1.372(8) . ?
C105 C106 1.373(9) . ?
C106 C107 1.367(9) . ?
C107 C108 1.373(10) . ?
Li1 Li2 3.203(7) . ?
Li1 Li3 3.242(7) . ?
Li1 Li5 2.581(7) . ?
Li1 Li6 2.605(7) . ?
Li2 Li3 3.193(7) . ?
Li2 Li4 2.592(7) . ?
Li2 Li6 2.588(7) . ?
Li3 Li4 2.561(7) . ?
Li3 Li5 2.587(7) . ?
Li4 Li5 3.252(7) . ?
Li4 Li6 3.205(7) . ?
Li5 Li6 3.200(7) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0006 1.0006 0.0014 0.0779 0.0890 -0.0286
1.0006 -1.0006 -0.0014 -0.0779 -0.0890 0.0286
-1.0012 -0.9980 0.0037 0.0555 -0.0395 0.1007
1.0012 0.9980 -0.0037 -0.0555 0.0395 -0.1007
-0.0008 0.0004 -0.9997 -0.0271 0.0414 0.0364
0.0008 -0.0004 0.9997 0.0271 -0.0414 -0.0364
