#------------------------------------------------------------------------------
#$Date: 2015-10-09 13:39:24 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161668 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034900.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_7034900
loop_
_publ_author_name
'Lee, Jae Hwa'
'Moon, Byoungnam'
'Kim, Tae Kyung'
'Jeoung, Sungeun'
'Moon, Hoi Ri'
_publ_section_title
;
 Thermal conversion of a tailored metal-organic framework into lithium
 silicate with an unusual morphology for efficient CO2 capture.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15130
_journal_page_last               15134
_journal_paper_doi               10.1039/c5dt00690b
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source
'Lithium nitrate hexahydrate, Tetrakis(4-carboxyphenyl)silane, N,N-Diethylformamide, Ethanol'
_chemical_formula_moiety         'C40 H44 Li4 N2 O11 Si'
_chemical_formula_sum            'C40 H44 Li4 N2 O11 Si'
_chemical_formula_weight         784.62
_chemical_name_systematic        LiTCS
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                114.15(3)
_cell_angle_beta                 114.20(3)
_cell_angle_gamma                98.24(3)
_cell_formula_units_Z            2
_cell_length_a                   13.725(3)
_cell_length_b                   14.074(3)
_cell_length_c                   14.187(3)
_cell_measurement_reflns_used    54354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.91
_cell_measurement_theta_min      1.56
_cell_volume                     2115.6(15)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'MS Modeling'
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.64999
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_laue_measured_fraction_full 0.944
_diffrn_reflns_laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16681
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.954
_diffrn_reflns_theta_max         24.347
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block-like
_exptl_crystal_F_000             824
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0577
_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)+(0.1155P)²+1.4119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7301
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00690b2.cif
_cod_data_source_block           LiTCS
_cod_depositor_comments          'Adding full bibliography for 7034900.cif.'
_cod_original_cell_volume        2115.7(10)
_cod_database_code               7034900
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.1828(3) -0.0741(3) 0.8528(3) 0.0274(8) Uani 1 1 d . . . . .
Li2 Li -0.0831(3) -0.0620(3) 0.5030(3) 0.0251(7) Uani 1 1 d . . . . .
Li3 Li -0.0356(3) 0.5667(3) 0.4571(3) 0.0228(7) Uani 1 1 d . . . . .
Li4 Li 0.0821(3) 0.8255(3) 0.5999(3) 0.0180(6) Uani 1 1 d . . . . .
Si1 Si 0.32817(4) 0.56007(4) 1.09972(4) 0.01472(14) Uani 1 1 d . . . . .
O1 O 0.16164(13) -0.01695(11) 0.74869(12) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.07863(12) 0.03280(11) 0.61576(12) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.91537(12) 0.80409(12) 1.50727(13) 0.0227(3) Uani 1 1 d . . . . .
O4 O 0.86907(12) 0.64076(12) 1.49754(13) 0.0231(3) Uani 1 1 d . . . . .
O5 O 0.14617(14) 0.80051(13) 1.49402(13) 0.0269(3) Uani 1 1 d . . . . .
O6 O 0.01805(15) 0.62396(14) 1.38121(15) 0.0312(4) Uani 1 1 d . . . . .
O7 O 0.09506(13) 0.59376(11) 0.60421(12) 0.0235(3) Uani 1 1 d . . . . .
O8 O 0.14772(12) 0.77744(11) 0.72450(12) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.26840(16) 0.40377(15) 0.99523(16) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.32397(17) 0.33276(16) 1.01843(17) 0.0189(4) Uani 1 1 d . . . . .
H2 H 0.3932 0.3631 1.0936 0.023 Uiso 1 1 calc R U . . .
C3 C 0.27939(17) 0.21876(16) 0.93328(17) 0.0185(4) Uani 1 1 d . . . . .
H3 H 0.3164 0.1713 0.9516 0.022 Uiso 1 1 calc R U . . .
C4 C 0.18045(16) 0.17428(15) 0.82117(16) 0.0164(4) Uani 1 1 d . . . . .
C5 C 0.12383(16) 0.24329(16) 0.79693(17) 0.0198(4) Uani 1 1 d . . . . .
H5 H 0.0556 0.2129 0.7210 0.024 Uiso 1 1 calc R U . . .
C6 C 0.16660(17) 0.35580(16) 0.88305(17) 0.0205(4) Uani 1 1 d . . . . .
H6 H 0.1262 0.4017 0.8660 0.025 Uiso 1 1 calc R U . . .
C7 C 0.13762(16) 0.05468(15) 0.72255(17) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.48492(16) 0.60959(15) 1.20959(16) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.57021(17) 0.68177(16) 1.21484(17) 0.0193(4) Uani 1 1 d . . . . .
H9 H 0.5493 0.7068 1.1591 0.023 Uiso 1 1 calc R U . . .
C10 C 0.68628(17) 0.71797(16) 1.30091(18) 0.0203(4) Uani 1 1 d . . . . .
H10 H 0.7432 0.7700 1.3058 0.024 Uiso 1 1 calc R U . . .
C11 C 0.71876(16) 0.67817(16) 1.37932(17) 0.0182(4) Uani 1 1 d . . . . .
C12 C 0.63498(17) 0.60416(17) 1.37373(17) 0.0209(4) Uani 1 1 d . . . . .
H12 H 0.6568 0.5748 1.4255 0.025 Uiso 1 1 calc R U . . .
C13 C 0.51963(17) 0.57314(17) 1.29269(18) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.4628 0.5263 1.2931 0.026 Uiso 1 1 calc R U . . .
C14 C 0.84402(17) 0.71003(16) 1.46765(17) 0.0194(4) Uani 1 1 d . . . . .
C15 C 0.25693(16) 0.60115(16) 1.18970(16) 0.0176(4) Uani 1 1 d . . . . .
C16 C 0.31663(19) 0.69995(18) 1.30388(19) 0.0268(5) Uani 1 1 d . . . . .
H16 H 0.3930 0.7453 1.3346 0.032 Uiso 1 1 calc R U . . .
C17 C 0.26616(19) 0.73248(18) 1.37241(19) 0.0272(5) Uani 1 1 d . . . . .
H17 H 0.3076 0.8007 1.4485 0.033 Uiso 1 1 calc R U . . .
C18 C 0.15530(17) 0.66642(17) 1.33125(18) 0.0206(4) Uani 1 1 d . . . . .
C19 C 0.09525(17) 0.56768(17) 1.21852(19) 0.0232(4) Uani 1 1 d . . . . .
H19 H 0.0199 0.5213 1.1894 0.028 Uiso 1 1 calc R U . . .
C20 C 0.14504(17) 0.53662(16) 1.14845(18) 0.0215(4) Uani 1 1 d . . . . .
H20 H 0.1021 0.4701 1.0709 0.026 Uiso 1 1 calc R U . . .
C21 C 0.10194(18) 0.69919(18) 1.40781(18) 0.0227(4) Uani 1 1 d . . . . .
C22 C 0.29549(16) 0.61875(16) 0.99817(17) 0.0186(4) Uani 1 1 d . . . . .
C23 C 0.31226(18) 0.57423(16) 0.90013(18) 0.0212(4) Uani 1 1 d . . . . .
H23 H 0.3563 0.5280 0.8970 0.025 Uiso 1 1 calc R U . . .
C24 C 0.26603(18) 0.59625(16) 0.80770(18) 0.0210(4) Uani 1 1 d . . . . .
H24 H 0.2756 0.5625 0.7405 0.025 Uiso 1 1 calc R U . . .
C25 C 0.20551(17) 0.66790(16) 0.81335(17) 0.0193(4) Uani 1 1 d . . . . .
C26 C 0.19430(18) 0.71869(17) 0.91346(18) 0.0229(4) Uani 1 1 d . . . . .
H26 H 0.1577 0.7715 0.9206 0.028 Uiso 1 1 calc R U . . .
C27 C 0.23658(18) 0.69241(17) 1.00329(18) 0.0222(4) Uani 1 1 d . . . . .
H27 H 0.2252 0.7251 1.0694 0.027 Uiso 1 1 calc R U . . .
C28 C 0.14519(16) 0.68146(16) 0.70626(17) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.48605(19) 0.0412(2) 1.1717(2) 0.0446(6) Uani 1 1 d . . . . .
O9 O 0.32700(17) 0.00268(16) 1.00174(16) 0.0465(5) Uani 1 1 d . . . . .
C29 C 0.4053(2) -0.0227(2) 1.0555(2) 0.0401(6) Uani 1 1 d . . . . .
H29 H 0.4080 -0.0931 1.0104 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5732(3) 0.0018(3) 1.2305(4) 0.0740(13) Uani 1 1 d . . . . .
H30A H 0.6486 0.0652 1.2875 0.089 Uiso 1 1 calc R U . . .
H30B H 0.5807 -0.0571 1.1682 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5432(4) -0.0442(3) 1.2975(4) 0.0958(18) Uani 1 1 d . . . . .
H31A H 0.5292 0.0116 1.3546 0.144 Uiso 1 1 calc R U . . .
H31B H 0.6070 -0.0617 1.3417 0.144 Uiso 1 1 calc R U . . .
H31C H 0.4736 -0.1127 1.2399 0.144 Uiso 1 1 calc R U . . .
C32 C 0.4843(2) 0.1481(2) 1.2465(3) 0.0444(7) Uani 1 1 d . . . . .
H32A H 0.5060 0.1586 1.3268 0.053 Uiso 1 1 calc R U . . .
H32B H 0.4052 0.1473 1.2087 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5652(4) 0.2441(4) 1.2619(5) 0.0897(15) Uani 1 1 d . . . . .
H33A H 0.6448 0.2542 1.3131 0.135 Uiso 1 1 calc R U . . .
H33B H 0.5522 0.3127 1.3001 0.135 Uiso 1 1 calc R U . . .
H33C H 0.5518 0.2282 1.1827 0.135 Uiso 1 1 calc R U . . .
N2 N -0.1209(2) -0.2304(2) 0.8095(2) 0.0469(6) Uani 1 1 d . . . . .
O10 O 0.04477(18) -0.10290(16) 0.86502(18) 0.0408(4) Uani 1 1 d . . . . .
C34 C -0.0395(2) -0.1937(2) 0.7907(2) 0.0384(6) Uani 1 1 d . . . . .
H34 H -0.0461 -0.2398 0.7156 0.046 Uiso 1 1 calc R U . . .
C35 C -0.2081(3) -0.3427(3) 0.7254(3) 0.0532(8) Uani 1 1 d . . . . .
H35A H -0.2024 -0.3841 0.7683 0.064 Uiso 1 1 calc R U . . .
H35B H -0.1929 -0.3825 0.6603 0.064 Uiso 1 1 calc R U . . .
C36 C -0.3294(3) -0.3440(3) 0.6694(4) 0.0626(9) Uani 1 1 d . . . . .
H36A H -0.3476 -0.3106 0.7326 0.094 Uiso 1 1 calc R U . . .
H36B H -0.3841 -0.4216 0.6098 0.094 Uiso 1 1 calc R U . . .
H36C H -0.3350 -0.3006 0.6294 0.094 Uiso 1 1 calc R U . . .
C37 C -0.1114(3) -0.1593(3) 0.9256(3) 0.0566(8) Uani 1 1 d . . . . .
H37A H -0.1874 -0.1815 0.9177 0.068 Uiso 1 1 calc R U . . .
H37B H -0.0874 -0.0799 0.9477 0.068 Uiso 1 1 calc R U . . .
C38 C -0.0240(4) -0.1716(4) 1.0240(3) 0.0743(12) Uani 1 1 d . . . . .
H38A H -0.0441 -0.2512 0.9987 0.111 Uiso 1 1 calc R U . . .
H38B H -0.0244 -0.1302 1.0986 0.111 Uiso 1 1 calc R U . . .
H38C H 0.0528 -0.1413 1.0384 0.111 Uiso 1 1 calc R U . . .
O11 O -0.17815(15) 0.01809(15) 0.54143(15) 0.0311(4) Uani 1 1 d . . . . .
H11 H -0.168(3) 0.071(3) 0.533(3) 0.041(8) Uiso 1 1 d . . . . .
C39 C -0.2131(8) 0.0397(6) 0.6287(8) 0.0334(15) Uani 0.591(12) 1 d . . P A 1
H39A H -0.2893 0.0462 0.5973 0.040 Uiso 0.591(12) 1 calc R U P A 1
H39B H -0.1569 0.1113 0.7047 0.040 Uiso 0.591(12) 1 calc R U P A 1
C40 C -0.2197(6) -0.0549(4) 0.6529(5) 0.0462(18) Uani 0.591(12) 1 d . . P A 1
H40A H -0.2832 -0.1234 0.5804 0.069 Uiso 0.591(12) 1 calc R U P A 1
H40B H -0.2330 -0.0355 0.7200 0.069 Uiso 0.591(12) 1 calc R U P A 1
H40C H -0.1471 -0.0673 0.6740 0.069 Uiso 0.591(12) 1 calc R U P A 1
C39D C -0.1889(19) 0.0296(19) 0.643(2) 0.086(7) Uani 0.409(12) 1 d . U P A 2
H39C H -0.1668 0.1098 0.7014 0.103 Uiso 0.409(12) 1 calc R U P A 2
H39D H -0.1372 -0.0001 0.6857 0.103 Uiso 0.409(12) 1 calc R U P A 2
C40D C -0.3104(17) -0.0341(16) 0.5970(18) 0.137(8) Uani 0.409(12) 1 d . U P A 2
H40D H -0.3617 -0.0106 0.5468 0.205 Uiso 0.409(12) 1 calc R U P A 2
H40E H -0.3212 -0.0193 0.6651 0.205 Uiso 0.409(12) 1 calc R U P A 2
H40F H -0.3284 -0.1146 0.5484 0.205 Uiso 0.409(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0003 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0705 0.0592 '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
O1 Li1 O9 116.2(2) . .
O1 Li1 O8 90.84(17) . 1_545
O9 Li1 O8 120.5(2) . 1_545
O1 Li1 O10 109.7(2) . .
O9 Li1 O10 115.9(2) . .
O8 Li1 O10 100.29(19) 1_545 .
O1 Li1 Li4 46.03(11) . 1_545
O9 Li1 Li4 143.0(2) . 1_545
O8 Li1 Li4 46.69(11) 1_545 1_545
O10 Li1 Li4 101.13(18) . 1_545
O3 Li2 O2 126.9(2) 1_444 2_556
O3 Li2 O2 100.95(17) 1_444 .
O2 Li2 O2 90.17(17) 2_556 .
O3 Li2 O11 122.3(2) 1_444 .
O2 Li2 O11 100.82(17) 2_556 .
O2 Li2 O11 110.24(19) . .
O3 Li2 Li2 123.9(2) 1_444 2_556
O2 Li2 Li2 45.50(12) 2_556 2_556
O2 Li2 Li2 44.67(12) . 2_556
O11 Li2 Li2 112.3(2) . 2_556
O3 Li2 Li4 38.34(10) 1_444 1_545
O2 Li2 Li4 117.29(18) 2_556 1_545
O2 Li2 Li4 63.19(12) . 1_545
O11 Li2 Li4 140.73(18) . 1_545
Li2 Li2 Li4 90.04(18) 2_556 1_545
O6 Li3 O4 109.21(18) 1_554 1_454
O6 Li3 O7 109.49(19) 1_554 .
O4 Li3 O7 109.33(18) 1_454 .
O6 Li3 O7 122.2(2) 1_554 2_566
O4 Li3 O7 113.12(19) 1_454 2_566
O7 Li3 O7 91.69(16) . 2_566
O6 Li3 Li3 128.4(3) 1_554 2_566
O4 Li3 Li3 121.3(2) 1_454 2_566
O7 Li3 Li3 45.86(11) . 2_566
O7 Li3 Li3 45.83(11) 2_566 2_566
O6 Li3 C14 86.83(14) 1_554 1_454
O4 Li3 C14 22.44(8) 1_454 1_454
O7 Li3 C14 120.54(16) . 1_454
O7 Li3 C14 127.75(17) 2_566 1_454
Li3 Li3 C14 143.5(2) 2_566 1_454
O6 Li3 Li4 65.56(13) 1_554 .
O4 Li3 Li4 67.35(12) 1_454 .
O7 Li3 Li4 78.61(13) . .
O7 Li3 Li4 169.56(17) 2_566 .
Li3 Li3 Li4 124.36(19) 2_566 .
C14 Li3 Li4 56.45(10) 1_454 .
O5 Li4 O3 109.34(16) 1_554 1_454
O5 Li4 O1 114.01(17) 1_554 1_565
O3 Li4 O1 106.21(17) 1_454 1_565
O5 Li4 O8 115.33(17) 1_554 .
O3 Li4 O8 124.75(18) 1_454 .
O1 Li4 O8 83.93(13) 1_565 .
O5 Li4 C21 25.43(8) 1_554 1_554
O3 Li4 C21 98.12(14) 1_454 1_554
O1 Li4 C21 139.26(17) 1_565 1_554
O8 Li4 C21 108.39(14) . 1_554
O5 Li4 C7 104.55(15) 1_554 1_565
O3 Li4 C7 89.19(14) 1_454 1_565
O1 Li4 C7 24.81(7) 1_565 1_565
O8 Li4 C7 108.54(14) . 1_565
C21 Li4 C7 128.38(14) 1_554 1_565
O5 Li4 Li1 133.42(17) 1_554 1_565
O3 Li4 Li1 115.65(17) 1_454 1_565
O1 Li4 Li1 42.10(11) 1_565 1_565
O8 Li4 Li1 43.50(10) . 1_565
C21 Li4 Li1 144.54(16) 1_554 1_565
C7 Li4 Li1 65.73(12) 1_565 1_565
O5 Li4 Li3 85.43(14) 1_554 .
O3 Li4 Li3 78.78(13) 1_454 .
O1 Li4 Li3 155.72(17) 1_565 .
O8 Li4 Li3 74.23(12) . .
C21 Li4 Li3 60.38(11) 1_554 .
C7 Li4 Li3 166.48(16) 1_565 .
Li1 Li4 Li3 113.99(15) 1_565 .
O5 Li4 Li2 98.58(14) 1_554 1_565
O3 Li4 Li2 35.93(10) 1_454 1_565
O1 Li4 Li2 80.41(13) 1_565 1_565
O8 Li4 Li2 146.04(17) . 1_565
C21 Li4 Li2 103.10(13) 1_554 1_565
C7 Li4 Li2 57.88(11) 1_565 1_565
Li1 Li4 Li2 110.51(15) 1_565 1_565
Li3 Li4 Li2 112.24(14) . 1_565
C8 Si1 C15 107.09(9) . .
C8 Si1 C22 113.69(9) . .
C15 Si1 C22 110.08(9) . .
C8 Si1 C1 109.90(10) . .
C15 Si1 C1 111.15(9) . .
C22 Si1 C1 104.99(9) . .
C7 O1 Li1 148.44(18) . .
C7 O1 Li4 112.07(15) . 1_545
Li1 O1 Li4 91.88(16) . 1_545
C7 O2 Li2 143.98(17) . 2_556
C7 O2 Li2 126.17(18) . .
Li2 O2 Li2 89.83(17) 2_556 .
C14 O3 Li2 139.48(18) . 1_666
C14 O3 Li4 114.74(16) . 1_656
Li2 O3 Li4 105.73(16) 1_666 1_656
C14 O4 Li3 121.94(17) . 1_656
C21 O5 Li4 112.73(18) . 1_556
C21 O6 Li3 139.54(19) . 1_556
C28 O7 Li3 126.04(17) . .
C28 O7 Li3 135.22(17) . 2_566
Li3 O7 Li3 88.31(16) . 2_566
C28 O8 Li1 140.86(17) . 1_565
C28 O8 Li4 128.71(16) . .
Li1 O8 Li4 89.81(15) 1_565 .
C6 C1 C2 117.67(17) . .
C6 C1 Si1 118.21(15) . .
C2 C1 Si1 123.94(14) . .
C3 C2 C1 121.13(17) . .
C2 C3 C4 119.89(18) . .
C5 C4 C3 119.70(17) . .
C5 C4 C7 118.99(17) . .
C3 C4 C7 121.18(17) . .
C6 C5 C4 120.16(18) . .
C5 C6 C1 121.38(18) . .
O1 C7 O2 123.57(18) . .
O1 C7 C4 119.91(17) . .
O2 C7 C4 116.52(17) . .
O1 C7 Li4 43.13(11) . 1_545
O2 C7 Li4 80.58(13) . 1_545
C4 C7 Li4 162.62(15) . 1_545
C9 C8 C13 117.79(17) . .
C9 C8 Si1 123.47(14) . .
C13 C8 Si1 118.73(15) . .
C8 C9 C10 120.93(18) . .
C11 C10 C9 120.26(19) . .
C10 C11 C12 119.60(18) . .
C10 C11 C14 121.32(18) . .
C12 C11 C14 119.04(18) . .
C13 C12 C11 119.98(18) . .
C12 C13 C8 121.30(19) . .
O4 C14 O3 124.68(18) . .
O4 C14 C11 116.76(17) . .
O3 C14 C11 118.55(18) . .
O4 C14 Li3 35.62(12) . 1_656
O3 C14 Li3 105.57(15) . 1_656
C11 C14 Li3 125.82(15) . 1_656
C20 C15 C16 117.5(2) . .
C20 C15 Si1 122.65(15) . .
C16 C15 Si1 119.87(16) . .
C17 C16 C15 121.2(2) . .
C16 C17 C18 120.8(2) . .
C19 C18 C17 118.7(2) . .
C19 C18 C21 120.3(2) . .
C17 C18 C21 120.96(19) . .
C20 C19 C18 120.4(2) . .
C19 C20 C15 121.44(19) . .
O6 C21 O5 125.6(2) . .
O6 C21 C18 116.93(19) . .
O5 C21 C18 117.5(2) . .
O6 C21 Li4 84.03(16) . 1_556
O5 C21 Li4 41.84(13) . 1_556
C18 C21 Li4 158.36(16) . 1_556
C27 C22 C23 117.35(17) . .
C27 C22 Si1 122.23(16) . .
C23 C22 Si1 119.54(14) . .
C24 C23 C22 121.53(18) . .
C23 C24 C25 120.05(19) . .
C26 C25 C24 119.35(18) . .
C26 C25 C28 121.13(18) . .
C24 C25 C28 119.33(18) . .
C25 C26 C27 120.20(19) . .
C26 C27 C22 121.32(19) . .
O7 C28 O8 124.86(18) . .
O7 C28 C25 116.08(17) . .
O8 C28 C25 119.06(17) . .
C29 N1 C32 120.1(2) . .
C29 N1 C30 121.2(3) . .
C32 N1 C30 118.4(2) . .
C29 O9 Li1 136.5(2) . .
O9 C29 N1 124.7(3) . .
N1 C30 C31 112.6(3) . .
N1 C32 C33 111.6(3) . .
C34 N2 C35 121.2(3) . .
C34 N2 C37 118.1(3) . .
C35 N2 C37 120.3(3) . .
C34 O10 Li1 121.7(2) . .
O10 C34 N2 124.5(3) . .
N2 C35 C36 113.1(3) . .
N2 C37 C38 110.4(3) . .
C39 O11 Li2 133.0(4) . .
C39D O11 Li2 117.8(8) . .
O11 C39 C40 109.5(5) . .
O11 C39D C40D 108.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.898(4) .
Li1 O9 1.908(4) .
Li1 O8 1.948(4) 1_545
Li1 O10 1.972(5) .
Li1 Li4 2.830(5) 1_545
Li2 O3 1.907(4) 1_444
Li2 O2 1.911(4) 2_556
Li2 O2 1.939(4) .
Li2 O11 1.943(4) .
Li2 Li2 2.719(8) 2_556
Li2 Li4 3.129(5) 1_545
Li3 O6 1.882(4) 1_554
Li3 O4 1.908(4) 1_454
Li3 O7 1.950(4) .
Li3 O7 1.951(4) 2_566
Li3 Li3 2.717(7) 2_566
Li3 C14 2.780(4) 1_454
Li3 Li4 3.094(5) .
Li4 O5 1.974(4) 1_554
Li4 O3 2.016(4) 1_454
Li4 O1 2.037(4) 1_565
Li4 O8 2.059(3) .
Li4 C21 2.729(4) 1_554
Li4 C7 2.762(4) 1_565
Li4 Li1 2.830(5) 1_565
Li4 Li2 3.129(5) 1_565
Si1 C8 1.864(2) .
Si1 C15 1.871(2) .
Si1 C22 1.873(2) .
Si1 C1 1.878(2) .
O1 C7 1.250(2) .
O1 Li4 2.037(4) 1_545
O2 C7 1.260(2) .
O2 Li2 1.911(4) 2_556
O3 C14 1.263(3) .
O3 Li2 1.907(4) 1_666
O3 Li4 2.017(4) 1_656
O4 C14 1.250(2) .
O4 Li3 1.908(4) 1_656
O5 C21 1.271(3) .
O5 Li4 1.974(4) 1_556
O6 C21 1.248(3) .
O6 Li3 1.882(4) 1_556
O7 C28 1.253(3) .
O7 Li3 1.951(4) 2_566
O8 C28 1.259(2) .
O8 Li1 1.948(4) 1_565
C1 C6 1.403(3) .
C1 C2 1.404(3) .
C2 C3 1.391(3) .
C3 C4 1.392(3) .
C4 C5 1.391(3) .
C4 C7 1.501(3) .
C5 C6 1.381(3) .
C7 Li4 2.762(4) 1_545
C8 C9 1.391(3) .
C8 C13 1.409(3) .
C9 C10 1.397(3) .
C10 C11 1.387(3) .
C11 C12 1.388(3) .
C11 C14 1.510(3) .
C12 C13 1.385(3) .
C14 Li3 2.780(4) 1_656
C15 C20 1.398(3) .
C15 C16 1.404(3) .
C16 C17 1.383(3) .
C17 C18 1.394(3) .
C18 C19 1.393(3) .
C18 C21 1.506(3) .
C19 C20 1.390(3) .
C21 Li4 2.729(4) 1_556
C22 C27 1.400(3) .
C22 C23 1.404(3) .
C23 C24 1.387(3) .
C24 C25 1.394(3) .
C25 C26 1.390(3) .
C25 C28 1.510(3) .
C26 C27 1.392(3) .
N1 C29 1.326(3) .
N1 C32 1.455(4) .
N1 C30 1.477(4) .
O9 C29 1.236(3) .
C30 C31 1.497(7) .
C32 C33 1.494(5) .
N2 C34 1.333(4) .
N2 C35 1.449(4) .
N2 C37 1.473(4) .
O10 C34 1.247(4) .
C35 C36 1.516(5) .
C37 C38 1.517(6) .
O11 C39 1.441(8) .
O11 C39D 1.46(2) .
C39 C40 1.503(9) .
C39D C40D 1.48(3) .
