#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:24:58 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060085.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_7060085
loop_
_publ_author_name
'Shah, Syed Raza'
'Shah, Zarbad'
'Khan, Ajmal'
'Ahmed, Ayaz'
'Khwaja, Shariqa'
'Csuk, Rene'
'Anwar, Muhammad U.'
'Al-Harrasi, Ahmed'
_publ_section_title
;
 Alkali complexes of non-steroidal anti-inflammatory drugs inhibit lung
 and oral cancers in vitro
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              45
_journal_page_last               52
_journal_paper_doi               10.1039/D0NJ04585C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C25 H27 Li N2 O3'
_chemical_formula_sum            'C25 H27 Li N2 O3'
_chemical_formula_weight         410.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-09-13 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                96.057(3)
_cell_angle_beta                 101.245(3)
_cell_angle_gamma                106.314(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1787(5)
_cell_length_b                   10.2822(6)
_cell_length_c                   16.1772(10)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.04
_cell_volume                     1107.59(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18297
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         3.042
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     436
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0621
_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)+(0.0597P)²+0.6995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2645
_reflns_number_total             4508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04585c2.cif
_cod_data_source_block           SR_6_Li_b_RPT1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7060085--7060088.cif.'
_cod_database_code               7060085
_shelx_shelxl_version_number     2016/6
_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
O2 O 0.2131(3) 0.45694(19) 0.44549(12) 0.0584(5) Uani 1 1 d D . . . .
N1 N 0.1302(3) 0.1300(2) 0.34951(13) 0.0484(5) Uani 1 1 d . . . . .
N2 N 0.3591(3) 0.1892(2) 0.51093(12) 0.0431(5) Uani 1 1 d . . . . .
C1 C 0.0165(4) 0.0993(3) 0.27067(18) 0.0664(8) Uani 1 1 d . . . . .
H1 H 0.011716 0.170591 0.240201 0.080 Uiso 1 1 calc R U . . .
C2 C -0.0966(5) -0.0347(4) 0.2311(2) 0.0800(10) Uani 1 1 d . . . . .
H2 H -0.174246 -0.051692 0.175571 0.096 Uiso 1 1 calc R U . . .
C3 C -0.0915(4) -0.1391(3) 0.2744(2) 0.0764(9) Uani 1 1 d . . . . .
H3 H -0.165000 -0.228867 0.248427 0.092 Uiso 1 1 calc R U . . .
C4 C 0.0225(4) -0.1135(3) 0.3574(2) 0.0579(7) Uani 1 1 d . . . . .
C5 C 0.0321(5) -0.2184(3) 0.4081(3) 0.0759(10) Uani 1 1 d . . . . .
H5 H -0.041872 -0.309330 0.385180 0.091 Uiso 1 1 calc R U . . .
C6 C 0.1446(5) -0.1882(3) 0.4871(3) 0.0751(10) Uani 1 1 d . . . . .
H6 H 0.148679 -0.258765 0.518271 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2588(4) -0.0512(3) 0.5254(2) 0.0548(7) Uani 1 1 d . . . . .
C8 C 0.3796(5) -0.0152(4) 0.6082(2) 0.0695(9) Uani 1 1 d . . . . .
H8 H 0.388456 -0.082990 0.641123 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4837(4) 0.1176(4) 0.64071(19) 0.0676(8) Uani 1 1 d . . . . .
H9 H 0.563183 0.141832 0.696137 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4707(4) 0.2182(3) 0.59004(16) 0.0549(7) Uani 1 1 d . . . . .
H10 H 0.543447 0.309381 0.612866 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2528(3) 0.0560(2) 0.47829(16) 0.0402(5) Uani 1 1 d . . . . .
C12 C 0.1329(3) 0.0242(2) 0.39274(16) 0.0429(6) Uani 1 1 d . . . . .
C23 C 0.1590(6) 0.7573(4) 0.0223(2) 0.0936(11) Uani 1 1 d . . . . .
H23 H 0.200880 0.696448 -0.015819 0.112 Uiso 1 1 calc R U . A 1
Li1 Li 0.3350(6) 0.3202(4) 0.4229(3) 0.0512(10) Uani 1 1 d . . . . .
H2O H 0.240(4) 0.499(3) 0.4934(12) 0.061 Uiso 1 1 d D U . . .
H3O H 0.096(3) 0.454(3) 0.4222(17) 0.061 Uiso 1 1 d D U . . .
O1A O 0.5941(10) 0.3932(9) 0.3953(5) 0.0497(12) Uani 0.644(6) 1 d . U P B 1
O3A O 0.8460(10) 0.4294(10) 0.3327(3) 0.0629(14) Uani 0.644(6) 1 d . U P B 1
C13A C 0.667(3) 0.3833(18) 0.3352(9) 0.037(2) Uani 0.644(6) 1 d . U P B 1
C14A C 0.5161(8) 0.3306(6) 0.2443(4) 0.0462(13) Uani 0.644(6) 1 d . . P B 1
H14A H 0.391335 0.266937 0.250540 0.055 Uiso 0.644(6) 1 calc R U P B 1
C15A C 0.6128(12) 0.2523(8) 0.1855(5) 0.0734(19) Uani 0.644(6) 1 d . . P B 1
H15A H 0.526917 0.223275 0.129061 0.110 Uiso 0.644(6) 1 calc R U P B 1
H15B H 0.630918 0.173240 0.208575 0.110 Uiso 0.644(6) 1 calc R U P B 1
H15C H 0.739982 0.312257 0.182664 0.110 Uiso 0.644(6) 1 calc R U P B 1
C16A C 0.471(3) 0.4554(17) 0.2073(10) 0.061(3) Uani 0.644(6) 1 d D . P B 1
C17A C 0.5607(16) 0.5184(12) 0.1477(8) 0.064(2) Uani 0.644(6) 1 d D . P B 1
H17A H 0.662181 0.491162 0.130368 0.077 Uiso 0.644(6) 1 calc R U P B 1
C18A C 0.5002(9) 0.6218(7) 0.1135(4) 0.0735(18) Uani 0.644(6) 1 d D . P B 1
H18A H 0.559107 0.660273 0.071706 0.088 Uiso 0.644(6) 1 calc R U P B 1
C19A C 0.3549(10) 0.6703(6) 0.1392(3) 0.0696(15) Uani 0.644(6) 1 d D . P B 1
C20A C 0.2657(11) 0.6040(7) 0.1974(4) 0.0735(18) Uani 0.644(6) 1 d D . P B 1
H20A H 0.165868 0.631175 0.216259 0.088 Uiso 0.644(6) 1 calc R U P B 1
C21A C 0.323(2) 0.4975(14) 0.2281(10) 0.076(4) Uani 0.644(6) 1 d D . P B 1
H21A H 0.254526 0.452219 0.265272 0.091 Uiso 0.644(6) 1 calc R U P B 1
C22A C 0.3025(10) 0.7903(6) 0.1054(4) 0.096(2) Uani 0.644(6) 1 d . . P B 1
H22A H 0.248903 0.834151 0.147110 0.116 Uiso 0.644(6) 1 calc R U P B 1
H22B H 0.424645 0.856883 0.100892 0.116 Uiso 0.644(6) 1 calc R U P B 1
C24A C -0.0426(11) 0.6809(10) 0.0293(5) 0.137(3) Uani 0.644(6) 1 d . . P B 1
H24A H -0.130147 0.651222 -0.026792 0.206 Uiso 0.644(6) 1 calc R U P B 1
H24B H -0.091967 0.739384 0.063555 0.206 Uiso 0.644(6) 1 calc R U P B 1
H24C H -0.037169 0.602094 0.055498 0.206 Uiso 0.644(6) 1 calc R U P B 1
C25A C 0.1530(19) 0.8797(11) -0.0190(6) 0.157(4) Uani 0.644(6) 1 d . . P B 1
H25A H 0.284776 0.928141 -0.023815 0.235 Uiso 0.644(6) 1 calc R U P B 1
H25B H 0.105438 0.939616 0.015248 0.235 Uiso 0.644(6) 1 calc R U P B 1
H25C H 0.064886 0.850186 -0.074888 0.235 Uiso 0.644(6) 1 calc R U P B 1
O1B O 0.544(2) 0.366(2) 0.3763(10) 0.079(4) Uani 0.356(6) 1 d . U P B 2
O3B O 0.851(2) 0.4522(17) 0.3653(8) 0.087(4) Uani 0.356(6) 1 d . U P B 2
C13B C 0.670(5) 0.407(3) 0.3257(19) 0.038(3) Uani 0.356(6) 1 d . U P B 2
C14B C 0.602(2) 0.3626(14) 0.2366(8) 0.066(3) Uani 0.356(6) 1 d . . P B 2
H14B H 0.719301 0.393879 0.212752 0.079 Uiso 0.356(6) 1 calc R U P B 2
C15B C 0.506(2) 0.2212(15) 0.1979(11) 0.092(5) Uani 0.356(6) 1 d . . P B 2
H15D H 0.583393 0.165931 0.221487 0.137 Uiso 0.356(6) 1 calc R U P B 2
H15E H 0.493739 0.211890 0.137290 0.137 Uiso 0.356(6) 1 calc R U P B 2
H15F H 0.375062 0.191258 0.209119 0.137 Uiso 0.356(6) 1 calc R U P B 2
C16B C 0.457(4) 0.435(3) 0.1992(16) 0.047(3) Uani 0.356(6) 1 d D . P B 2
C17B C 0.508(3) 0.504(2) 0.1336(13) 0.059(4) Uani 0.356(6) 1 d D . P B 2
H17B H 0.616445 0.496046 0.112678 0.071 Uiso 0.356(6) 1 calc R U P B 2
C18B C 0.3981(18) 0.5858(14) 0.0986(7) 0.074(3) Uani 0.356(6) 1 d D . P B 2
H18B H 0.437602 0.633669 0.056127 0.089 Uiso 0.356(6) 1 calc R U P B 2
C19B C 0.2333(15) 0.5967(10) 0.1258(6) 0.062(2) Uani 0.356(6) 1 d D . P B 2
C20B C 0.1882(17) 0.5357(12) 0.1929(7) 0.061(3) Uani 0.356(6) 1 d D . P B 2
H20B H 0.078977 0.545599 0.212823 0.073 Uiso 0.356(6) 1 calc R U P B 2
C21B C 0.297(3) 0.460(2) 0.2323(16) 0.052(3) Uani 0.356(6) 1 d D . P B 2
H21B H 0.266424 0.425510 0.280463 0.062 Uiso 0.356(6) 1 calc R U P B 2
C22B C 0.0972(17) 0.6715(12) 0.0830(7) 0.094(4) Uani 0.356(6) 1 d . . P B 2
H22C H -0.028529 0.602658 0.054058 0.113 Uiso 0.356(6) 1 calc R U P B 2
H22D H 0.069749 0.728353 0.127926 0.113 Uiso 0.356(6) 1 calc R U P B 2
C24B C 0.321(2) 0.8961(14) 0.0822(13) 0.179(9) Uani 0.356(6) 1 d . . P B 2
H24D H 0.404495 0.871006 0.127726 0.269 Uiso 0.356(6) 1 calc R U P B 2
H24E H 0.251911 0.952666 0.105937 0.269 Uiso 0.356(6) 1 calc R U P B 2
H24F H 0.402118 0.946120 0.048264 0.269 Uiso 0.356(6) 1 calc R U P B 2
C25B C -0.026(2) 0.8048(15) -0.0162(11) 0.128(6) Uani 0.356(6) 1 d . . P B 2
H25D H 0.002655 0.854346 -0.061698 0.192 Uiso 0.356(6) 1 calc R U P B 2
H25E H -0.050988 0.863376 0.027704 0.192 Uiso 0.356(6) 1 calc R U P B 2
H25F H -0.141222 0.725578 -0.038105 0.192 Uiso 0.356(6) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
Li1 O2 H2O 119(2) . . ?
Li1 O2 H3O 126(2) . . ?
H2O O2 H3O 108(3) . . ?
C1 N1 C12 117.1(2) . . ?
C1 N1 Li1 131.8(2) . . ?
C12 N1 Li1 110.97(18) . . ?
C10 N2 C11 118.2(2) . . ?
C10 N2 Li1 128.7(2) . . ?
C11 N2 Li1 112.97(19) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C12 117.1(3) . . ?
C3 C4 C5 123.7(3) . . ?
C12 C4 C5 119.2(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C11 117.2(3) . . ?
C8 C7 C6 123.6(3) . . ?
C11 C7 C6 119.2(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 122.3(2) . . ?
N2 C11 C12 118.35(19) . . ?
C7 C11 C12 119.4(2) . . ?
N1 C12 C4 123.0(2) . . ?
N1 C12 C11 117.7(2) . . ?
C4 C12 C11 119.3(2) . . ?
C22A C23 C24A 111.1(5) . . ?
C22A C23 C25A 113.8(6) . . ?
C24A C23 C25A 110.2(6) . . ?
C22B C23 C25B 106.2(8) . . ?
C22B C23 C24B 103.7(8) . . ?
C25B C23 C24B 104.5(8) . . ?
C22A C23 H23 107.1 . . ?
C24A C23 H23 107.1 . . ?
C25A C23 H23 107.1 . . ?
O1B Li1 O2 117.4(7) . . ?
O2 Li1 O1A 113.1(4) . . ?
O1B Li1 N2 113.4(7) . . ?
O2 Li1 N2 118.1(2) . . ?
O1A Li1 N2 109.2(3) . . ?
O1B Li1 N1 108.0(6) . . ?
O2 Li1 N1 113.9(2) . . ?
O1A Li1 N1 119.0(3) . . ?
N2 Li1 N1 79.65(16) . . ?
C13A O1A Li1 138.0(9) . . ?
O1A C13A O3A 128.2(14) . . ?
O1A C13A C14A 116.2(13) . . ?
O3A C13A C14A 114.5(11) . . ?
C16A C14A C15A 112.0(8) . . ?
C16A C14A C13A 109.4(9) . . ?
C15A C14A C13A 107.9(8) . . ?
C16A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21A C16A C17A 116.8(13) . . ?
C21A C16A C14A 118.5(11) . . ?
C17A C16A C14A 124.4(15) . . ?
C16A C17A C18A 120.4(12) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A C19A 122.4(8) . . ?
C17A C18A H18A 118.8 . . ?
C19A C18A H18A 118.8 . . ?
C20A C19A C18A 116.0(5) . . ?
C20A C19A C22A 122.8(6) . . ?
C18A C19A C22A 121.2(6) . . ?
C19A C20A C21A 120.6(8) . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A H20A 119.7 . . ?
C16A C21A C20A 123.8(12) . . ?
C16A C21A H21A 118.1 . . ?
C20A C21A H21A 118.1 . . ?
C23 C22A C19A 116.0(5) . . ?
C23 C22A H22A 108.3 . . ?
C19A C22A H22A 108.3 . . ?
C23 C22A H22B 108.3 . . ?
C19A C22A H22B 108.3 . . ?
H22A C22A H22B 107.4 . . ?
C23 C24A H24A 109.5 . . ?
C23 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23 C25A H25A 109.5 . . ?
C23 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C13B O1B Li1 165.6(18) . . ?
O3B C13B O1B 113(2) . . ?
O3B C13B C14B 125(3) . . ?
O1B C13B C14B 119(2) . . ?
C13B C14B C15B 123.4(17) . . ?
C13B C14B C16B 110.2(19) . . ?
C15B C14B C16B 103.8(15) . . ?
C13B C14B H14B 106.1 . . ?
C15B C14B H14B 106.1 . . ?
C16B C14B H14B 106.1 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C21B 116(2) . . ?
C17B C16B C14B 115(2) . . ?
C21B C16B C14B 127.9(18) . . ?
C16B C17B C18B 121(2) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C19B C18B C17B 121.1(12) . . ?
C19B C18B H18B 119.4 . . ?
C17B C18B H18B 119.4 . . ?
C20B C19B C18B 118.5(9) . . ?
C20B C19B C22B 118.8(9) . . ?
C18B C19B C22B 122.7(9) . . ?
C19B C20B C21B 122.6(13) . . ?
C19B C20B H20B 118.7 . . ?
C21B C20B H20B 118.7 . . ?
C20B C21B C16B 120.0(19) . . ?
C20B C21B H21B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C23 C22B C19B 120.0(9) . . ?
C23 C22B H22C 107.3 . . ?
C19B C22B H22C 107.3 . . ?
C23 C22B H22D 107.3 . . ?
C19B C22B H22D 107.3 . . ?
H22C C22B H22D 106.9 . . ?
C23 C24B H24D 109.5 . . ?
C23 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23 C25B H25D 109.5 . . ?
C23 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
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
O2 Li1 1.893(5) . ?
O2 H2O 0.806(17) . ?
O2 H3O 0.839(17) . ?
N1 C1 1.326(3) . ?
N1 C12 1.356(3) . ?
N1 Li1 2.147(5) . ?
N2 C10 1.324(3) . ?
N2 C11 1.356(3) . ?
N2 Li1 2.076(4) . ?
C1 C2 1.397(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.408(3) . ?
C4 C5 1.430(4) . ?
C5 C6 1.325(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(4) . ?
C7 C11 1.411(3) . ?
C8 C9 1.349(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.430(3) . ?
C23 C22B 1.439(11) . ?
C23 C22A 1.466(6) . ?
C23 C24A 1.472(8) . ?
C23 C25A 1.493(8) . ?
C23 C25B 1.578(14) . ?
C23 C24B 1.632(14) . ?
C23 H23 0.9800 . ?
Li1 O1B 1.779(18) . ?
Li1 O1A 1.958(9) . ?
O1A C13A 1.201(19) . ?
O3A C13A 1.247(18) . ?
C13A C14A 1.585(16) . ?
C14A C16A 1.558(17) . ?
C14A C15A 1.564(10) . ?
C14A H14A 0.9800 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A C21A 1.34(2) . ?
C16A C17A 1.379(11) . ?
C17A C18A 1.385(9) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.388(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.374(8) . ?
C19A C22A 1.512(7) . ?
C20A C21A 1.378(9) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
O1B C13B 1.34(3) . ?
O3B C13B 1.26(3) . ?
C13B C14B 1.41(3) . ?
C14B C15B 1.43(2) . ?
C14B C16B 1.51(3) . ?
C14B H14B 0.9800 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B C17B 1.388(15) . ?
C16B C21B 1.44(4) . ?
C17B C18B 1.392(14) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.368(12) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.358(11) . ?
C19B C22B 1.515(13) . ?
C20B C21B 1.362(14) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
