#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:52:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179159 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/20/4312083.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_4312083
loop_
_publ_author_name
'Joseph M. Mahoney'
'Alicia M. Beatty'
'Bradley D. Smith'
_publ_section_title
;
 Selective Solid-Liquid Extraction of Lithium Halide Salts Using a Ditopic
 Macrobicyclic Receptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7617
_journal_page_last               7621
_journal_paper_doi               10.1021/ic049066b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C44 H64 Cl Li N4 O10'
_chemical_formula_weight         851.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.319(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9083(7)
_cell_length_b                   12.6401(8)
_cell_length_c                   33.139(2)
_cell_measurement_reflns_used    7245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.45
_cell_volume                     4541.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            47750
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.1246
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1161P)²+15.4390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3027
_refine_ls_wR_factor_ref         0.3211
_reflns_number_gt                8521
_reflns_number_total             11275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049066bsi20040714_104835.cif
_cod_data_source_block           1.LiCl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1W O 0.2967(3) 0.0369(2) 0.23264(9) 0.0423(7) Uani 1 1 d . . .
H1W H 0.3436 0.0213 0.2557 0.051 Uiso 1 1 d R . .
H2W H 0.2181 0.0013 0.2361 0.051 Uiso 1 1 d R . .
O1 O 0.1236(3) 0.0335(4) 0.16232(12) 0.0690(11) Uani 1 1 d . . .
N1 N 0.0443(5) -0.0605(4) 0.24210(15) 0.0623(13) Uani 1 1 d . . .
Li1 Li 0.3169(8) 0.0361(6) 0.1765(2) 0.0454(17) Uani 1 1 d . . .
C1 C -0.0270(7) -0.0482(6) 0.2017(2) 0.082(2) Uani 1 1 d . . .
H1A H -0.0650 0.0204 0.2009 0.098 Uiso 1 1 d R . .
H1B H -0.0919 -0.0999 0.1995 0.098 Uiso 1 1 d R . .
Cl1 Cl 0.46833(9) -0.02874(7) 0.30945(3) 0.0339(2) Uani 1 1 d . . .
O2 O 0.2826(3) 0.1876(3) 0.15172(11) 0.0566(9) Uani 1 1 d . . .
N2 N 0.4980(5) 0.0818(3) 0.14706(11) 0.0515(11) Uani 1 1 d . . .
C2 C 0.0370(6) -0.0576(6) 0.1677(3) 0.088(2) Uani 1 1 d . . .
H2A H 0.0839 -0.1221 0.1700 0.105 Uiso 1 1 d R . .
H2B H -0.0208 -0.0625 0.1438 0.105 Uiso 1 1 d R . .
N3 N 0.6737(3) 0.1623(3) 0.30684(11) 0.0355(7) Uani 1 1 d . . .
H3 H 0.6233 0.1101 0.3098 0.043 Uiso 1 1 d R . .
O3 O 0.3816(4) -0.1068(3) 0.15474(13) 0.0651(11) Uani 1 1 d . . .
C3 C 0.0798(6) 0.1363(8) 0.1630(2) 0.093(3) Uani 1 1 d . . .
H3A H 0.0854 0.1597 0.1908 0.112 Uiso 1 1 d R . .
H3B H -0.0054 0.1376 0.1520 0.112 Uiso 1 1 d R . .
N4 N 0.2965(4) 0.0603(3) 0.37772(11) 0.0424(9) Uani 1 1 d . . .
H4 H 0.3479 0.0460 0.3597 0.051 Uiso 1 1 d R . .
O4 O 0.2365(3) -0.1984(3) 0.21131(13) 0.0632(11) Uani 1 1 d . . .
C4 C 0.1550(7) 0.2065(5) 0.1387(2) 0.086(3) Uani 1 1 d . . .
H4A H 0.1362 0.1924 0.1102 0.103 Uiso 1 1 d R . .
H4B H 0.1357 0.2792 0.1436 0.103 Uiso 1 1 d R . .
O5 O 0.8032(3) 0.2775(3) 0.34358(12) 0.0628(10) Uani 1 1 d . . .
C5 C 0.3605(7) 0.2320(4) 0.12523(17) 0.0689(18) Uani 1 1 d . . .
H5A H 0.3561 0.3078 0.1266 0.083 Uiso 1 1 d R . .
H5B H 0.3361 0.2107 0.0977 0.083 Uiso 1 1 d R . .
O6 O 0.2855(5) 0.1395(4) 0.43903(12) 0.0773(13) Uani 1 1 d . . .
C6 C 0.4902(6) 0.1964(4) 0.13821(15) 0.0584(14) Uani 1 1 d . . .
H6A H 0.5413 0.2127 0.1172 0.070 Uiso 1 1 d R . .
H6B H 0.5219 0.2345 0.1622 0.070 Uiso 1 1 d R . .
C7 C 0.4486(8) 0.0184(5) 0.11021(16) 0.083(2) Uani 1 1 d . . .
H7A H 0.5025 0.0285 0.0895 0.099 Uiso 1 1 d R . .
H7B H 0.3685 0.0445 0.1000 0.099 Uiso 1 1 d R . .
C8 C 0.4418(6) -0.0953(4) 0.11936(16) 0.0635(15) Uani 1 1 d . . .
H8A H 0.3941 -0.1307 0.0973 0.076 Uiso 1 1 d R . .
H8B H 0.5225 -0.1264 0.1230 0.076 Uiso 1 1 d R . .
C9 C 0.3853(5) -0.2146(4) 0.1691(2) 0.0663(17) Uani 1 1 d . . .
H9A H 0.4650 -0.2450 0.1669 0.080 Uiso 1 1 d R . .
H9B H 0.3255 -0.2551 0.1521 0.080 Uiso 1 1 d R . .
C10 C 0.3585(5) -0.2226(4) 0.2108(2) 0.0651(16) Uani 1 1 d . . .
H10A H 0.3740 -0.2930 0.2210 0.078 Uiso 1 1 d R . .
H10B H 0.4089 -0.1742 0.2277 0.078 Uiso 1 1 d R . .
C11 C 0.1998(7) -0.2015(4) 0.25237(18) 0.0710(19) Uani 1 1 d . . .
H11A H 0.2501 -0.1541 0.2697 0.085 Uiso 1 1 d R . .
H11B H 0.2116 -0.2717 0.2632 0.085 Uiso 1 1 d R . .
C12 C 0.0720(7) -0.1723(4) 0.2521(2) 0.0714(17) Uani 1 1 d . . .
H12A H 0.0233 -0.2156 0.2326 0.086 Uiso 1 1 d R . .
H12B H 0.0467 -0.1874 0.2783 0.086 Uiso 1 1 d R . .
C13 C 0.6244(6) 0.0508(4) 0.16314(15) 0.0561(14) Uani 1 1 d . . .
H13A H 0.6745 0.0515 0.1411 0.067 Uiso 1 1 d R . .
H13B H 0.6224 -0.0205 0.1730 0.067 Uiso 1 1 d R . .
C14 C 0.6829(4) 0.1217(3) 0.19697(15) 0.0438(10) Uani 1 1 d . . .
C15 C 0.6566(4) 0.1103(3) 0.23687(13) 0.0366(9) Uani 1 1 d . . .
H15A H 0.5998 0.0560 0.2429 0.044 Uiso 1 1 d R . .
C16 C 0.7090(3) 0.1765(3) 0.26753(14) 0.0366(9) Uani 1 1 d . . .
C17 C 0.7914(4) 0.2554(3) 0.25825(17) 0.0453(11) Uani 1 1 d . . .
H17A H 0.8296 0.3007 0.2792 0.054 Uiso 1 1 d R . .
C18 C 0.8183(4) 0.2666(4) 0.21886(19) 0.0533(13) Uani 1 1 d . . .
H18A H 0.8742 0.3211 0.2124 0.064 Uiso 1 1 d R . .
C19 C 0.7656(5) 0.2013(4) 0.18874(17) 0.0520(12) Uani 1 1 d . . .
H19A H 0.7859 0.2105 0.1615 0.062 Uiso 1 1 d R . .
C20 C 0.7183(4) 0.2137(3) 0.34159(15) 0.0442(10) Uani 1 1 d . . .
C21 C 0.6567(5) 0.1872(3) 0.37813(14) 0.0437(10) Uani 1 1 d . . .
C22 C 0.5316(4) 0.1637(3) 0.37610(13) 0.0404(9) Uani 1 1 d . . .
H22A H 0.4818 0.1639 0.3503 0.048 Uiso 1 1 d R . .
C23 C 0.4778(5) 0.1401(4) 0.41161(13) 0.0486(12) Uani 1 1 d . . .
C24 C 0.5516(7) 0.1437(4) 0.44888(14) 0.0655(18) Uani 1 1 d . . .
H24A H 0.5133 0.1286 0.4730 0.079 Uiso 1 1 d R . .
C25 C 0.6746(7) 0.1669(4) 0.45197(16) 0.0695(19) Uani 1 1 d . . .
C26 C 0.7264(6) 0.1896(4) 0.41623(17) 0.0614(16) Uani 1 1 d . . .
H26A H 0.8128 0.2061 0.4180 0.074 Uiso 1 1 d R . .
C27 C 0.3441(5) 0.1137(4) 0.41084(14) 0.0524(13) Uani 1 1 d . . .
C28 C 0.1709(4) 0.0334(4) 0.36703(15) 0.0459(11) Uani 1 1 d . . .
C29 C 0.1333(4) 0.0132(4) 0.32661(16) 0.0472(11) Uani 1 1 d . . .
H29A H 0.1924 0.0158 0.3072 0.057 Uiso 1 1 d R . .
C30 C 0.0111(4) -0.0108(4) 0.31372(19) 0.0551(13) Uani 1 1 d . . .
C31 C -0.0723(5) -0.0198(5) 0.3420(3) 0.073(2) Uani 1 1 d . . .
H31A H -0.1562 -0.0394 0.3335 0.087 Uiso 1 1 d R . .
C32 C -0.0360(6) -0.0023(5) 0.3817(3) 0.078(2) Uani 1 1 d . . .
H32A H -0.0955 -0.0095 0.4008 0.094 Uiso 1 1 d R . .
C33 C 0.0851(6) 0.0260(4) 0.39547(19) 0.0645(16) Uani 1 1 d . . .
H33A H 0.1079 0.0408 0.4237 0.077 Uiso 1 1 d R . .
C34 C -0.0399(5) -0.0170(6) 0.2701(2) 0.0743(19) Uani 1 1 d . . .
H34A H -0.1136 -0.0590 0.2680 0.089 Uiso 1 1 d R . .
H34B H -0.0630 0.0532 0.2611 0.089 Uiso 1 1 d R . .
C35 C 0.7564(9) 0.1698(6) 0.49297(19) 0.101(3) Uani 1 1 d . . .
C36 C 0.6863(10) 0.1406(6) 0.52820(18) 0.117(4) Uani 1 1 d . . .
H36A H 0.7374 0.1421 0.5537 0.140 Uiso 1 1 d R . .
H36B H 0.6195 0.1898 0.5289 0.140 Uiso 1 1 d R . .
H36C H 0.6536 0.0706 0.5234 0.140 Uiso 1 1 d R . .
C37 C 0.8071(12) 0.2844(7) 0.4988(2) 0.145(5) Uani 1 1 d . . .
H37A H 0.8559 0.3075 0.4781 0.174 Uiso 1 1 d R . .
H37B H 0.7349 0.3279 0.4984 0.174 Uiso 1 1 d R . .
H37C H 0.8547 0.2899 0.5249 0.174 Uiso 1 1 d R . .
C38 C 0.8622(10) 0.0916(8) 0.4911(3) 0.126(4) Uani 1 1 d . . .
H38A H 0.9112 0.1100 0.4698 0.151 Uiso 1 1 d R . .
H38B H 0.9127 0.0933 0.5168 0.151 Uiso 1 1 d R . .
H38C H 0.8290 0.0218 0.4864 0.151 Uiso 1 1 d R . .
O21S O 0.6278(10) 0.4218(8) 0.5419(3) 0.087(3) Uani 0.50 1 d P . .
O22S O 0.4606(8) 0.4903(7) 0.5050(3) 0.065(2) Uani 0.50 1 d P . .
C21S C 0.5424(15) 0.4852(10) 0.5374(4) 0.075(4) Uani 0.50 1 d P . .
C22S C 0.517(2) 0.5593(14) 0.5704(5) 0.116(7) Uani 0.50 1 d P . .
H22B H 0.5776 0.5514 0.5935 0.139 Uiso 0.50 1 d PR . .
H22C H 0.5151 0.6317 0.5615 0.139 Uiso 0.50 1 d PR . .
H22D H 0.4374 0.5397 0.5777 0.139 Uiso 0.50 1 d PR . .
C23S C 0.4699(15) 0.4097(12) 0.4746(4) 0.079(4) Uani 0.50 1 d P . .
H23A H 0.4561 0.3412 0.4857 0.095 Uiso 0.50 1 d PR . .
H23B H 0.5508 0.4106 0.4657 0.095 Uiso 0.50 1 d PR . .
C24S C 0.3723(15) 0.4326(14) 0.4406(4) 0.084(4) Uani 0.50 1 d P . .
H24B H 0.3765 0.3800 0.4199 0.101 Uiso 0.50 1 d PR . .
H24C H 0.2919 0.4313 0.4498 0.101 Uiso 0.50 1 d PR . .
H24D H 0.3872 0.5012 0.4297 0.101 Uiso 0.50 1 d PR . .
O1S O 0.6183(17) -0.3032(11) 0.4132(5) 0.129(6) Uani 0.50 1 d P A 1
O2S O 0.6880(13) -0.2125(8) 0.4644(3) 0.087(3) Uani 0.50 1 d P A 1
C1S C 0.6560(8) -0.2204(8) 0.4268(3) 0.0435(19) Uani 0.50 1 d P A 1
C2S C 0.643(3) -0.1194(14) 0.4042(10) 0.068(7) Uani 0.50 1 d P A 1
H2SA H 0.6192 -0.1372 0.3763 0.082 Uiso 0.50 1 d PR A 1
H2SB H 0.5791 -0.0770 0.4140 0.082 Uiso 0.50 1 d PR A 1
H2SC H 0.7185 -0.0803 0.4066 0.082 Uiso 0.50 1 d PR A 1
C3S C 0.708(2) -0.3062(12) 0.4892(4) 0.106(7) Uani 0.50 1 d P A 1
H3SA H 0.6327 -0.3464 0.4845 0.128 Uiso 0.50 1 d PR A 1
H3SB H 0.7198 -0.2877 0.5174 0.128 Uiso 0.50 1 d PR A 1
C4S C 0.813(2) -0.376(2) 0.4803(9) 0.152(11) Uani 0.50 1 d P A 1
H4SA H 0.8192 -0.4389 0.4967 0.183 Uiso 0.50 1 d PR A 1
H4SB H 0.8007 -0.3956 0.4521 0.183 Uiso 0.50 1 d PR A 1
H4SC H 0.8886 -0.3364 0.4853 0.183 Uiso 0.50 1 d PR A 1
O1SA O 0.7014(13) -0.3244(12) 0.4216(5) 0.104(4) Uani 0.50 1 d P B 2
O2SA O 0.7563(11) -0.1693(12) 0.4430(4) 0.100(4) Uani 0.50 1 d P B 2
C1SA C 0.7603(13) -0.258(2) 0.4485(7) 0.103(7) Uani 0.50 1 d P B 2
C2SA C 0.844(3) -0.300(2) 0.4822(9) 0.139(10) Uani 0.50 1 d P B 2
H2SD H 0.8779 -0.2416 0.4986 0.167 Uiso 0.50 1 d PR B 2
H2SE H 0.7957 -0.3434 0.4980 0.167 Uiso 0.50 1 d PR B 2
H2SF H 0.9101 -0.3406 0.4733 0.167 Uiso 0.50 1 d PR B 2
C3SA C 0.657(2) -0.119(3) 0.4117(11) 0.082(9) Uani 0.50 1 d P B 2
H3SC H 0.6493 -0.1604 0.3873 0.098 Uiso 0.50 1 d PR B 2
H3SD H 0.6775 -0.0475 0.4052 0.098 Uiso 0.50 1 d PR B 2
C4SA C 0.5386(17) -0.1262(15) 0.4305(6) 0.103(5) Uani 0.50 1 d P B 2
H4SD H 0.4722 -0.0978 0.4123 0.124 Uiso 0.50 1 d PR B 2
H4SE H 0.5201 -0.1981 0.4370 0.124 Uiso 0.50 1 d PR B 2
H4SF H 0.5484 -0.0848 0.4549 0.124 Uiso 0.50 1 d PR 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'
Cl Cl 0.1484 0.1585 '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
C3 O1 C2 119.4(5) . . ?
C3 O1 Li1 108.6(5) . . ?
C2 O1 Li1 127.4(4) . . ?
C12 N1 C1 112.2(5) . . ?
C12 N1 C34 110.0(5) . . ?
C1 N1 C34 103.1(5) . . ?
O1W Li1 O3 115.0(4) . . ?
O1W Li1 O2 110.1(4) . . ?
O3 Li1 O2 134.6(4) . . ?
O1W Li1 O1 89.9(4) . . ?
O3 Li1 O1 106.0(4) . . ?
O2 Li1 O1 78.3(3) . . ?
O1W Li1 N2 126.5(4) . . ?
O3 Li1 N2 75.0(3) . . ?
O2 Li1 N2 74.7(3) . . ?
O1 Li1 N2 140.3(4) . . ?
O1W Li1 C7 155.1(4) . . ?
O3 Li1 C7 55.4(2) . . ?
O2 Li1 C7 81.3(3) . . ?
O1 Li1 C7 114.5(4) . . ?
N2 Li1 C7 33.1(2) . . ?
C2 C1 N1 117.5(7) . . ?
C5 O2 C4 112.3(5) . . ?
C5 O2 Li1 121.0(4) . . ?
C4 O2 Li1 113.3(4) . . ?
C13 N2 C6 111.3(4) . . ?
C13 N2 C7 112.8(4) . . ?
C6 N2 C7 110.6(4) . . ?
C13 N2 Li1 125.1(3) . . ?
C6 N2 Li1 106.8(4) . . ?
C7 N2 Li1 87.9(4) . . ?
C1 C2 O1 113.9(6) . . ?
C20 N3 C16 127.7(4) . . ?
C8 O3 C9 111.8(4) . . ?
C8 O3 Li1 113.8(4) . . ?
C9 O3 Li1 134.3(4) . . ?
O1 C3 C4 109.6(5) . . ?
C27 N4 C28 126.9(4) . . ?
C10 O4 C11 111.8(5) . . ?
O2 C4 C3 108.1(5) . . ?
O2 C5 C6 108.5(4) . . ?
N2 C6 C5 112.5(5) . . ?
C8 C7 N2 111.9(4) . . ?
C8 C7 Li1 82.7(4) . . ?
N2 C7 Li1 59.0(3) . . ?
O3 C8 C7 108.0(4) . . ?
O3 C9 C10 112.3(5) . . ?
O4 C10 C9 107.1(5) . . ?
C12 C11 O4 110.5(5) . . ?
C11 C12 N1 114.9(5) . . ?
N2 C13 C14 114.2(4) . . ?
C15 C14 C19 117.7(5) . . ?
C15 C14 C13 121.8(4) . . ?
C19 C14 C13 120.5(4) . . ?
C16 C15 C14 121.4(4) . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 N3 117.8(3) . . ?
C17 C16 N3 122.8(4) . . ?
C18 C17 C16 119.4(5) . . ?
C19 C18 C17 120.8(4) . . ?
C18 C19 C14 121.2(5) . . ?
O5 C20 N3 123.8(5) . . ?
O5 C20 C21 120.8(4) . . ?
N3 C20 C21 115.4(4) . . ?
C22 C21 C26 118.7(5) . . ?
C22 C21 C20 122.5(4) . . ?
C26 C21 C20 118.7(5) . . ?
C21 C22 C23 120.2(4) . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 C27 119.2(5) . . ?
C22 C23 C27 122.1(4) . . ?
C25 C24 C23 122.6(6) . . ?
C24 C25 C26 117.8(5) . . ?
C24 C25 C35 122.7(7) . . ?
C26 C25 C35 119.6(7) . . ?
C25 C26 C21 122.0(6) . . ?
O6 C27 N4 124.5(6) . . ?
O6 C27 C23 120.9(5) . . ?
N4 C27 C23 114.5(4) . . ?
C29 C28 C33 119.4(5) . . ?
C29 C28 N4 117.6(4) . . ?
C33 C28 N4 123.1(5) . . ?
C28 C29 C30 120.8(4) . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 C34 116.7(5) . . ?
C29 C30 C34 123.5(4) . . ?
C32 C31 C30 120.2(6) . . ?
C31 C32 C33 121.7(5) . . ?
C32 C33 C28 118.4(6) . . ?
N1 C34 C30 115.8(5) . . ?
C36 C35 C38 108.8(7) . . ?
C36 C35 C25 112.5(8) . . ?
C38 C35 C25 108.4(6) . . ?
C36 C35 C37 109.6(7) . . ?
C38 C35 C37 110.4(9) . . ?
C25 C35 C37 107.2(5) . . ?
O22S O22S C21S 75.5(12) 3_666 . ?
O22S O22S C21S 62.9(11) 3_666 3_666 ?
C21S O22S C21S 138.4(7) . 3_666 ?
O22S O22S C23S 79.1(12) 3_666 . ?
C21S O22S C23S 116.1(9) . . ?
C21S O22S C23S 57.6(8) 3_666 . ?
O22S O22S C23S 63.3(12) 3_666 3_666 ?
C21S O22S C23S 56.1(8) . 3_666 ?
C21S O22S C23S 101.8(9) 3_666 3_666 ?
C23S O22S C23S 142.4(7) . 3_666 ?
O21S C21S O22S 124.5(11) . . ?
O21S C21S C23S 135.1(17) . 3_666 ?
O22S C21S C23S 71.6(9) . 3_666 ?
O21S C21S O22S 101.2(10) . 3_666 ?
O22S C21S O22S 41.6(7) . 3_666 ?
C23S C21S O22S 61.5(8) 3_666 3_666 ?
O21S C21S C22S 121.6(13) . . ?
O22S C21S C22S 113.8(12) . . ?
C23S C21S C22S 65.6(10) 3_666 . ?
O22S C21S C22S 126.6(11) 3_666 . ?
O21S C21S C24S 88.4(13) . 3_666 ?
O22S C21S C24S 132.7(12) . 3_666 ?
C23S C21S C24S 61.3(10) 3_666 3_666 ?
O22S C21S C24S 105.5(12) 3_666 3_666 ?
C22S C21S C24S 51.2(11) . 3_666 ?
C24S C22S C21S 65.9(12) 3_666 . ?
C24S C22S C23S 62.0(13) 3_666 3_666 ?
C21S C22S C23S 54.2(9) . 3_666 ?
C21S C23S O22S 60.9(8) 3_666 . ?
C21S C23S C24S 63.8(10) 3_666 . ?
O22S C23S C24S 106.9(11) . . ?
C21S C23S C22S 60.2(9) 3_666 3_666 ?
O22S C23S C22S 120.6(12) . 3_666 ?
C24S C23S C22S 50.4(10) . 3_666 ?
C21S C23S O22S 52.2(9) 3_666 3_666 ?
O22S C23S O22S 37.6(7) . 3_666 ?
C24S C23S O22S 115.8(12) . 3_666 ?
C22S C23S O22S 96.8(12) 3_666 3_666 ?
C22S C24S C23S 67.6(12) 3_666 . ?
C22S C24S C21S 62.9(11) 3_666 3_666 ?
C23S C24S C21S 54.8(9) . 3_666 ?
C1S O2S C3S 120.3(10) . . ?
O1S C1S O2S 119.4(12) . . ?
O1S C1S C2S 123.6(14) . . ?
O2S C1S C2S 115.6(14) . . ?
O2S C3S C4S 115.9(18) . . ?
C1SA O2SA C3SA 121.6(18) . . ?
O2SA C1SA O1SA 120.5(18) . . ?
O2SA C1SA C2SA 119(3) . . ?
O1SA C1SA C2SA 120(3) . . ?
C4SA C3SA O2SA 105(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
O1W Li1 1.896(8) . ?
O1 C3 1.386(10) . ?
O1 C2 1.512(8) . ?
O1 Li1 2.110(9) . ?
N1 C12 1.474(7) . ?
N1 C1 1.482(8) . ?
N1 C34 1.481(9) . ?
Li1 O3 2.096(8) . ?
Li1 O2 2.101(8) . ?
Li1 N2 2.370(10) . ?
Li1 C7 2.764(10) . ?
C1 C2 1.393(11) . ?
O2 C5 1.405(8) . ?
O2 C4 1.431(7) . ?
N2 C13 1.475(8) . ?
N2 C6 1.479(6) . ?
N2 C7 1.510(7) . ?
N3 C20 1.365(6) . ?
N3 C16 1.410(5) . ?
O3 C8 1.412(7) . ?
O3 C9 1.443(7) . ?
C3 C4 1.502(12) . ?
N4 C27 1.343(7) . ?
N4 C28 1.418(6) . ?
O4 C10 1.367(7) . ?
O4 C11 1.461(8) . ?
O5 C20 1.224(5) . ?
C5 C6 1.501(9) . ?
O6 C27 1.232(5) . ?
C7 C8 1.473(8) . ?
C9 C10 1.449(9) . ?
C11 C12 1.441(10) . ?
C13 C14 1.519(7) . ?
C14 C15 1.391(6) . ?
C14 C19 1.399(6) . ?
C15 C16 1.390(6) . ?
C16 C17 1.399(5) . ?
C17 C18 1.376(7) . ?
C18 C19 1.371(8) . ?
C20 C21 1.487(7) . ?
C21 C22 1.391(7) . ?
C21 C26 1.401(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.399(7) . ?
C23 C27 1.494(8) . ?
C24 C25 1.366(10) . ?
C25 C26 1.397(9) . ?
C25 C35 1.542(7) . ?
C28 C29 1.381(7) . ?
C28 C33 1.402(6) . ?
C29 C30 1.388(7) . ?
C30 C31 1.380(7) . ?
C30 C34 1.493(9) . ?
C31 C32 1.351(10) . ?
C32 C33 1.396(10) . ?
C35 C36 1.511(13) . ?
C35 C38 1.526(13) . ?
C35 C37 1.554(11) . ?
O21S C21S 1.225(14) . ?
O22S O22S 0.986(16) 3_666 ?
O22S C21S 1.322(16) . ?
O22S C21S 1.437(15) 3_666 ?
O22S C23S 1.445(16) . ?
O22S C23S 1.587(18) 3_666 ?
C21S C23S 1.389(19) 3_666 ?
C21S O22S 1.437(15) 3_666 ?
C21S C22S 1.486(18) . ?
C21S C24S 1.52(2) 3_666 ?
C22S C24S 1.30(3) 3_666 ?
C22S C23S 1.56(2) 3_666 ?
C23S C21S 1.389(19) 3_666 ?
C23S C24S 1.491(19) . ?
C23S C22S 1.56(2) 3_666 ?
C23S O22S 1.587(18) 3_666 ?
C24S C22S 1.30(3) 3_666 ?
C24S C21S 1.52(2) 3_666 ?
O1S C1S 1.195(16) . ?
O2S C1S 1.259(12) . ?
O2S C3S 1.445(17) . ?
C1S C2S 1.48(3) . ?
C3S C4S 1.51(3) . ?
O1SA C1SA 1.34(3) . ?
O2SA C1SA 1.13(3) . ?
O2SA C3SA 1.55(4) . ?
C1SA C2SA 1.46(3) . ?
C3SA C4SA 1.50(3) . ?
