#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003783.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_7003783
loop_
_publ_author_name
'Morris, J. Jacob'
'MacDougall, Dugald J.'
'Noll, Bruce C.'
'Henderson, Kenneth W.'
_publ_section_title
;
 Manipulation of molecular aggregation and supramolecular structure
 using self-assembled lithium mixed-anion complexes
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3429
_journal_page_last               3437
_journal_paper_doi               10.1039/b719565f
_journal_year                    2008
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C41.32 H65.08 Li4 N O7'
_chemical_formula_sum            'C41.32 H65.08 Li4 N O7'
_chemical_formula_weight         711.734
_chemical_name_common
'Lithium 2,4,6-trimethylphenoxide dimethylaminoethoxide dioxane'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.0290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.8616(7)
_cell_length_b                   15.0818(3)
_cell_length_c                   21.7116(5)
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.995
_cell_measurement_theta_min      2.402
_cell_volume                     8472.5(3)
_computing_cell_refinement       'APEX2 / SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction
'SAINT/ XPREP (Bruker, 2006; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 2001)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART Apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53338
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.56
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3104
_exptl_crystal_recrystallization_method
'crystallized on cooling in hexane / dioxane from 293 K to 263 K.'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+11.3642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                6872
_reflns_number_total             9500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719565f.txt
_cod_data_source_block           jjm47
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7003783
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.18696(13) 0.3380(2) 0.28823(19) 0.0255(7) Uani 1 1 d . . .
Li2 Li 0.19769(12) 0.4701(2) 0.37354(18) 0.0258(7) Uani 1 1 d . . .
Li3 Li 0.19215(12) 0.4968(2) 0.25180(17) 0.0241(7) Uani 1 1 d . . .
Li4 Li 0.10813(12) 0.4468(2) 0.24705(18) 0.0230(6) Uani 1 1 d . . .
N1 N 0.27115(6) 0.45316(10) 0.48109(9) 0.0255(3) Uani 1 1 d . . .
O1 O 0.23729(5) 0.43045(8) 0.33468(7) 0.0234(3) Uani 1 1 d . . .
O2 O 0.14838(5) 0.36799(8) 0.33334(7) 0.0222(3) Uani 1 1 d . . .
O3 O 0.15103(5) 0.54994(7) 0.28911(7) 0.0198(3) Uani 1 1 d . . .
O4 O 0.14168(5) 0.40254(8) 0.19540(7) 0.0205(3) Uani 1 1 d . . .
O5 O 0.22312(5) 0.59357(8) 0.22842(7) 0.0266(3) Uani 1 1 d . . .
O6 O 0.21775(6) 0.22316(9) 0.28712(8) 0.0326(3) Uani 1 1 d . . .
O7 O 0.04002(5) 0.46148(8) 0.23623(7) 0.0234(3) Uani 1 1 d . . .
C1 C 0.28968(7) 0.41826(13) 0.38550(11) 0.0265(4) Uani 1 1 d . . .
H1A H 0.3090 0.4408 0.3655 0.032 Uiso 1 1 calc R . .
H1B H 0.2969 0.3554 0.3948 0.032 Uiso 1 1 calc R . .
C2 C 0.30751(7) 0.46551(13) 0.45763(11) 0.0282(4) Uani 1 1 d . . .
H2A H 0.3412 0.4430 0.4956 0.034 Uiso 1 1 calc R . .
H2B H 0.3111 0.5284 0.4519 0.034 Uiso 1 1 calc R . .
C3 C 0.26746(8) 0.35865(13) 0.49510(11) 0.0293(4) Uani 1 1 d . . .
H3A H 0.3014 0.3358 0.5296 0.044 Uiso 1 1 calc R . .
H3B H 0.2522 0.3261 0.4499 0.044 Uiso 1 1 calc R . .
H3C H 0.2464 0.3525 0.5149 0.044 Uiso 1 1 calc R . .
C4 C 0.28954(9) 0.50355(14) 0.54846(11) 0.0365(5) Uani 1 1 d . . .
H4A H 0.2650 0.4986 0.5624 0.055 Uiso 1 1 calc R . .
H4B H 0.2934 0.5648 0.5402 0.055 Uiso 1 1 calc R . .
H4C H 0.3223 0.4804 0.5870 0.055 Uiso 1 1 calc R . .
C5 C 0.12842(7) 0.32425(12) 0.36617(10) 0.0218(4) Uani 1 1 d . . .
C6 C 0.10882(7) 0.23775(12) 0.34467(11) 0.0240(4) Uani 1 1 d . . .
C7 C 0.08902(8) 0.19387(12) 0.38057(11) 0.0282(4) Uani 1 1 d . . .
H7 H 0.0759 0.1369 0.3654 0.034 Uiso 1 1 calc R . .
C8 C 0.08810(8) 0.23168(13) 0.43822(11) 0.0297(4) Uani 1 1 d . . .
C9 C 0.10618(7) 0.31824(13) 0.45745(11) 0.0270(4) Uani 1 1 d . . .
H9 H 0.1054 0.3457 0.4952 0.032 Uiso 1 1 calc R . .
C10 C 0.12530(7) 0.36494(12) 0.42210(10) 0.0237(4) Uani 1 1 d . . .
C11 C 0.10884(9) 0.19223(13) 0.28302(12) 0.0324(5) Uani 1 1 d . . .
H11A H 0.1425 0.1678 0.3012 0.049 Uiso 1 1 calc R . .
H11B H 0.1004 0.2344 0.2449 0.049 Uiso 1 1 calc R . .
H11C H 0.0837 0.1455 0.2636 0.049 Uiso 1 1 calc R . .
C12 C 0.06803(10) 0.18142(15) 0.47795(14) 0.0416(6) Uani 1 1 d . . .
H12A H 0.0966 0.1594 0.5237 0.062 Uiso 1 1 calc R . .
H12B H 0.0471 0.1326 0.4481 0.062 Uiso 1 1 calc R . .
H12C H 0.0476 0.2203 0.4872 0.062 Uiso 1 1 calc R . .
C13 C 0.14076(8) 0.46111(13) 0.44117(12) 0.0306(4) Uani 1 1 d . . .
H13A H 0.1776 0.4664 0.4661 0.046 Uiso 1 1 calc R . .
H13B H 0.1300 0.4822 0.4726 0.046 Uiso 1 1 calc R . .
H13C H 0.1244 0.4958 0.3970 0.046 Uiso 1 1 calc R . .
C14 C 0.14333(7) 0.63687(11) 0.27621(10) 0.0200(4) Uani 1 1 d . . .
C15 C 0.16949(7) 0.69778(12) 0.33451(10) 0.0216(4) Uani 1 1 d . . .
C16 C 0.16265(8) 0.78888(12) 0.32002(11) 0.0268(4) Uani 1 1 d . . .
H16 H 0.1799 0.8282 0.3592 0.032 Uiso 1 1 calc R . .
C17 C 0.13121(8) 0.82279(12) 0.24965(12) 0.0300(4) Uani 1 1 d . . .
C18 C 0.10510(8) 0.76152(13) 0.19283(12) 0.0286(4) Uani 1 1 d . . .
H18 H 0.0833 0.7825 0.1452 0.034 Uiso 1 1 calc R . .
C19 C 0.11025(7) 0.67007(12) 0.20432(10) 0.0224(4) Uani 1 1 d . . .
C20 C 0.20604(8) 0.66476(13) 0.41082(11) 0.0283(4) Uani 1 1 d . . .
H20A H 0.2199 0.7141 0.4441 0.042 Uiso 1 1 calc R . .
H20B H 0.2337 0.6329 0.4129 0.042 Uiso 1 1 calc R . .
H20C H 0.1880 0.6260 0.4246 0.042 Uiso 1 1 calc R . .
C21 C 0.12730(10) 0.92139(13) 0.23500(14) 0.0434(6) Uani 1 1 d . . .
H21A H 0.1288 0.9525 0.2747 0.065 Uiso 1 1 calc R . .
H21B H 0.0952 0.9343 0.1899 0.065 Uiso 1 1 calc R . .
H21C H 0.1555 0.9400 0.2311 0.065 Uiso 1 1 calc R . .
C22 C 0.08177(7) 0.60800(13) 0.14016(11) 0.0263(4) Uani 1 1 d . . .
H22A H 0.1051 0.5633 0.1434 0.039 Uiso 1 1 calc R . .
H22B H 0.0680 0.6406 0.0953 0.039 Uiso 1 1 calc R . .
H22C H 0.0540 0.5804 0.1408 0.039 Uiso 1 1 calc R . .
C23 C 0.12907(7) 0.37607(11) 0.12838(10) 0.0209(4) Uani 1 1 d . . .
C24 C 0.16747(7) 0.36591(11) 0.11217(11) 0.0232(4) Uani 1 1 d . . .
C25 C 0.15339(8) 0.33696(14) 0.04289(12) 0.0318(5) Uani 1 1 d . . .
H25 H 0.1791 0.3291 0.0333 0.038 Uiso 1 1 calc R . .
C26 C 0.10263(9) 0.31935(16) -0.01251(12) 0.0404(5) Uani 1 1 d . . .
C27 C 0.06532(8) 0.32986(16) 0.00427(12) 0.0374(5) Uani 1 1 d . . .
H27 H 0.0310 0.3179 -0.0319 0.045 Uiso 1 1 calc R . .
C28 C 0.07750(7) 0.35747(13) 0.07289(11) 0.0264(4) Uani 1 1 d . . .
C29 C 0.22332(7) 0.38650(13) 0.16878(11) 0.0266(4) Uani 1 1 d . . .
H29A H 0.2447 0.3605 0.1541 0.040 Uiso 1 1 calc R . .
H29B H 0.2326 0.3625 0.2154 0.040 Uiso 1 1 calc R . .
H29C H 0.2283 0.4496 0.1730 0.040 Uiso 1 1 calc R . .
C30 C 0.08814(11) 0.2895(2) -0.08820(14) 0.0682(9) Uani 1 1 d . . .
H30A H 0.0979 0.3344 -0.1098 0.102 Uiso 1 1 calc R . .
H30B H 0.0515 0.2799 -0.1187 0.102 Uiso 1 1 calc R . .
H30C H 0.1059 0.2353 -0.0840 0.102 Uiso 1 1 calc R . .
C31 C 0.03579(8) 0.36565(14) 0.08859(11) 0.0297(4) Uani 1 1 d . . .
H31A H 0.0027 0.3553 0.0443 0.045 Uiso 1 1 calc R . .
H31B H 0.0365 0.4242 0.1066 0.045 Uiso 1 1 calc R . .
H31C H 0.0415 0.3227 0.1249 0.045 Uiso 1 1 calc R . .
C32 C 0.26058(8) 0.64619(13) 0.28959(12) 0.0312(5) Uani 1 1 d . . .
H32A H 0.2748 0.6123 0.3346 0.037 Uiso 1 1 calc R . .
H32B H 0.2440 0.6986 0.2936 0.037 Uiso 1 1 calc R . .
C33 C 0.19659(8) 0.17345(14) 0.22035(12) 0.0330(5) Uani 1 1 d . . .
H33A H 0.1715 0.2094 0.1790 0.040 Uiso 1 1 calc R . .
H33B H 0.1791 0.1212 0.2223 0.040 Uiso 1 1 calc R . .
C34 C 0.25507(8) 0.17088(13) 0.34813(12) 0.0312(5) Uani 1 1 d . . .
H34A H 0.2384 0.1188 0.3523 0.037 Uiso 1 1 calc R . .
H34B H 0.2693 0.2050 0.3930 0.037 Uiso 1 1 calc R . .
C35 C 0.20187(8) 0.64257(13) 0.16121(12) 0.0315(5) Uani 1 1 d . . .
H35A H 0.1837 0.6944 0.1624 0.038 Uiso 1 1 calc R . .
H35B H 0.1774 0.6059 0.1200 0.038 Uiso 1 1 calc R . .
C36 C 0.01026(8) 0.53947(12) 0.22528(12) 0.0280(4) Uani 1 1 d . . .
H36A H -0.0185 0.5424 0.1744 0.034 Uiso 1 1 calc R . .
H36B H 0.0316 0.5915 0.2355 0.034 Uiso 1 1 calc R . .
C37 C 0.00907(7) 0.38376(12) 0.22418(11) 0.0232(4) Uani 1 1 d . . .
H37A H 0.0294 0.3309 0.2321 0.028 Uiso 1 1 calc R . .
H37B H -0.0205 0.3831 0.1738 0.028 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O2 96.21(15) . . ?
O1 Li1 O4 95.66(14) . . ?
O2 Li1 O4 96.41(14) . . ?
O1 Li1 O6 112.70(16) . . ?
O2 Li1 O6 129.24(17) . . ?
O4 Li1 O6 119.73(17) . . ?
O1 Li2 O2 94.77(14) . . ?
O1 Li2 O3 95.59(14) . . ?
O2 Li2 O3 93.84(15) . . ?
O1 Li2 N1 84.04(13) . . ?
O2 Li2 N1 118.03(16) . . ?
O3 Li2 N1 148.09(18) . . ?
O1 Li3 O5 116.02(17) . . ?
O1 Li3 O4 97.75(15) . . ?
O5 Li3 O4 135.29(18) . . ?
O1 Li3 O3 97.44(15) . . ?
O5 Li3 O3 108.21(15) . . ?
O4 Li3 O3 94.56(14) . . ?
O3 Li4 O2 97.00(15) . . ?
O3 Li4 O7 112.03(15) . . ?
O2 Li4 O7 104.77(14) . . ?
O3 Li4 O4 95.91(13) . . ?
O2 Li4 O4 94.59(13) . . ?
O7 Li4 O4 143.20(18) . . ?
C4 N1 C3 109.13(16) . . ?
C4 N1 C2 109.06(16) . . ?
C3 N1 C2 110.61(15) . . ?
C4 N1 Li2 127.76(15) . . ?
C3 N1 Li2 100.35(14) . . ?
C2 N1 Li2 98.97(14) . . ?
C1 O1 Li3 140.94(15) . . ?
C1 O1 Li1 125.61(15) . . ?
Li3 O1 Li1 85.25(14) . . ?
C1 O1 Li2 115.93(15) . . ?
Li3 O1 Li2 86.38(14) . . ?
Li1 O1 Li2 86.02(14) . . ?
C5 O2 Li1 136.95(14) . . ?
C5 O2 Li4 124.34(14) . . ?
Li1 O2 Li4 84.53(13) . . ?
C5 O2 Li2 127.36(14) . . ?
Li1 O2 Li2 82.59(14) . . ?
Li4 O2 Li2 83.47(14) . . ?
C14 O3 Li4 134.27(15) . . ?
C14 O3 Li2 137.72(15) . . ?
Li4 O3 Li2 85.06(14) . . ?
C14 O3 Li3 112.77(13) . . ?
Li4 O3 Li3 84.75(13) . . ?
Li2 O3 Li3 80.33(13) . . ?
C23 O4 Li3 123.49(14) . . ?
C23 O4 Li1 125.78(14) . . ?
Li3 O4 Li1 80.85(14) . . ?
C23 O4 Li4 140.22(14) . . ?
Li3 O4 Li4 83.48(13) . . ?
Li1 O4 Li4 83.53(13) . . ?
C32 O5 C35 110.33(14) . . ?
C32 O5 Li3 115.70(14) . . ?
C35 O5 Li3 129.06(15) . . ?
C34 O6 C33 109.98(14) . . ?
C34 O6 Li1 128.36(15) . . ?
C33 O6 Li1 120.78(15) . . ?
C36 O7 C37 109.65(13) . . ?
C36 O7 Li4 130.57(14) . . ?
C37 O7 Li4 118.80(13) . . ?
O1 C1 C2 111.53(15) . . ?
O1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 112.28(15) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 121.23(16) . . ?
O2 C5 C10 120.67(16) . . ?
C6 C5 C10 118.07(16) . . ?
C7 C6 C5 119.72(17) . . ?
C7 C6 C11 119.63(17) . . ?
C5 C6 C11 120.65(16) . . ?
C8 C7 C6 122.68(18) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 116.96(17) . . ?
C7 C8 C12 121.60(19) . . ?
C9 C8 C12 121.43(19) . . ?
C10 C9 C8 122.14(18) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C5 120.30(17) . . ?
C9 C10 C13 120.06(17) . . ?
C5 C10 C13 119.59(16) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C15 120.19(16) . . ?
O3 C14 C19 121.28(16) . . ?
C15 C14 C19 118.51(16) . . ?
C16 C15 C14 119.73(18) . . ?
C16 C15 C20 120.47(17) . . ?
C14 C15 C20 119.75(16) . . ?
C17 C16 C15 122.63(18) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 116.79(17) . . ?
C16 C17 C21 121.51(19) . . ?
C18 C17 C21 121.6(2) . . ?
C17 C18 C19 122.87(19) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C14 119.45(17) . . ?
C18 C19 C22 119.90(18) . . ?
C14 C19 C22 120.63(16) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C28 120.75(15) . . ?
O4 C23 C24 120.85(16) . . ?
C28 C23 C24 118.39(17) . . ?
C25 C24 C23 119.52(18) . . ?
C25 C24 C29 119.47(16) . . ?
C23 C24 C29 121.02(16) . . ?
C26 C25 C24 122.63(18) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 117.13(19) . . ?
C25 C26 C30 121.6(2) . . ?
C27 C26 C30 121.3(2) . . ?
C28 C27 C26 122.4(2) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C23 119.89(17) . . ?
C27 C28 C31 120.21(18) . . ?
C23 C28 C31 119.89(17) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 C33 110.21(15) . 4 ?
O5 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 4 . ?
O5 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 4 . ?
H32A C32 H32B 108.1 . . ?
O6 C33 C32 109.59(18) . 4_545 ?
O6 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 4_545 . ?
O6 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 4_545 . ?
H33A C33 H33B 108.2 . . ?
O6 C34 C35 110.79(16) . 4_545 ?
O6 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 4_545 . ?
O6 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 4_545 . ?
H34A C34 H34B 108.1 . . ?
O5 C35 C34 109.50(17) . 4 ?
O5 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 4 . ?
O5 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 4 . ?
H35A C35 H35B 108.2 . . ?
O7 C36 C36 111.15(13) . 2 ?
O7 C36 H36A 109.4 . . ?
C36 C36 H36A 109.4 2 . ?
O7 C36 H36B 109.4 . . ?
C36 C36 H36B 109.4 2 . ?
H36A C36 H36B 108.0 . . ?
O7 C37 C37 110.11(13) . 2 ?
O7 C37 H37A 109.6 . . ?
C37 C37 H37A 109.6 2 . ?
O7 C37 H37B 109.6 . . ?
C37 C37 H37B 109.6 2 . ?
H37A C37 H37B 108.2 . . ?
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 1.914(3) . ?
Li1 O2 1.963(3) . ?
Li1 O4 1.973(4) . ?
Li1 O6 1.983(3) . ?
Li2 O1 1.920(3) . ?
Li2 O2 2.001(3) . ?
Li2 O3 2.001(3) . ?
Li2 N1 2.211(4) . ?
Li3 O1 1.857(3) . ?
Li3 O5 1.957(3) . ?
Li3 O4 1.967(3) . ?
Li3 O3 2.007(3) . ?
Li4 O3 1.920(3) . ?
Li4 O2 1.982(3) . ?
Li4 O7 1.996(3) . ?
Li4 O4 2.010(3) . ?
N1 C4 1.461(3) . ?
N1 C3 1.475(2) . ?
N1 C2 1.475(2) . ?
O1 C1 1.386(2) . ?
O2 C5 1.342(2) . ?
O3 C14 1.335(2) . ?
O4 C23 1.346(2) . ?
O5 C32 1.434(2) . ?
O5 C35 1.436(2) . ?
O6 C34 1.428(2) . ?
O6 C33 1.435(3) . ?
O7 C36 1.430(2) . ?
O7 C37 1.443(2) . ?
C1 C2 1.524(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.406(3) . ?
C5 C10 1.410(3) . ?
C6 C7 1.392(3) . ?
C6 C11 1.505(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(3) . ?
C8 C12 1.511(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9300 . ?
C10 C13 1.512(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.409(3) . ?
C14 C19 1.411(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.493(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(3) . ?
C17 C21 1.512(3) . ?
C18 C19 1.395(3) . ?
C18 H18 0.9300 . ?
C19 C22 1.502(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.405(3) . ?
C23 C24 1.417(2) . ?
C24 C25 1.389(3) . ?
C24 C29 1.506(3) . ?
C25 C26 1.385(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(3) . ?
C26 C30 1.517(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9300 . ?
C28 C31 1.506(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.508(3) 4 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C32 1.508(3) 4_545 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.511(3) 4_545 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C34 1.511(3) 4 ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C36 1.514(4) 2 ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C37 1.502(4) 2 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.005 697.7 144.7
2 0.500 0.500 0.280 697.7 144.7
