#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321505.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_4321505
loop_
_publ_author_name
'Timothy J. Boyle'
'Dawn M. Pedrotty'
'Todd M. Alam'
'Sara C. Vick'
'Mark A. Rodriguez'
_publ_section_title
;
 Structural Diversity in Solvated Lithium Aryloxides. Syntheses,
 Characterization, and Structures of [Li(OAr)(THF)x]n and [Li(OAr)(py)x]2
 Complexes Where OAr = OC6H5, OC6H4(2-Me), OC6H3(2,6-(Me))2, OC6H4(2-Pri),
 OC6H3(2,6-(Pri))2, OC6H4(2-But), OC6H3(2,6-(But))2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5133
_journal_page_last               5146
_journal_paper_doi               10.1021/ic000432a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C48 H75 Li3 O6'
_chemical_formula_weight         768.90
_chemical_name_common            '[Li(DIP)(THF)]3'
_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                 90.000(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.316(2)
_cell_length_b                   16.148(3)
_cell_length_c                   22.427(3)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    168(2)
_cell_volume                     4822.4(13)
_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      168(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30409
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal p'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.4mm
_exptl_crystal_size_min          0.2mm
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                2961
_reflns_number_total             11234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000432a_5.cif
_cod_data_source_block           dmtp011
_cod_database_code               4321505
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
Li1 Li 0.3167(4) 0.1869(4) 0.1456(2) 0.0627(16) Uani 1 1 d . . .
Li2 Li 0.1452(4) 0.2213(4) 0.0513(2) 0.0593(16) Uani 1 1 d . . .
Li3 Li 0.3673(4) 0.2344(4) 0.0176(2) 0.0617(16) Uani 1 1 d . . .
C1 C -0.0786(3) 0.1711(2) 0.05144(16) 0.0714(11) Uani 1 1 d . . .
H1A H -0.0830 0.1711 0.0955 0.086 Uiso 1 1 calc R . .
H1B H -0.0681 0.1136 0.0376 0.086 Uiso 1 1 calc R . .
C2 C -0.1732(3) 0.2070(3) 0.02439(18) 0.0861(13) Uani 1 1 d . . .
H2A H -0.2075 0.1654 -0.0009 0.103 Uiso 1 1 calc R . .
H2B H -0.2201 0.2254 0.0560 0.103 Uiso 1 1 calc R . .
C3 C -0.1409(4) 0.2744(4) -0.0100(4) 0.244(5) Uani 1 1 d . . .
H3A H -0.1611 0.2654 -0.0520 0.292 Uiso 1 1 calc R . .
H3B H -0.1747 0.3253 0.0043 0.292 Uiso 1 1 calc R . .
C4 C -0.0388(3) 0.2858(3) -0.0075(2) 0.1236(19) Uani 1 1 d . . .
H4A H -0.0231 0.3418 0.0078 0.148 Uiso 1 1 calc R . .
H4B H -0.0092 0.2802 -0.0478 0.148 Uiso 1 1 calc R . .
C5 C 0.1079(2) 0.1615(2) 0.15978(13) 0.0435(8) Uani 1 1 d . . .
C6 C 0.0427(2) 0.2173(2) 0.18872(13) 0.0450(8) Uani 1 1 d . . .
C7 C -0.0347(2) 0.1853(2) 0.22420(14) 0.0536(9) Uani 1 1 d . . .
H7 H -0.0783 0.2227 0.2442 0.064 Uiso 1 1 calc R . .
C8 C -0.0494(3) 0.1019(3) 0.23100(15) 0.0623(10) Uani 1 1 d . . .
H8 H -0.1023 0.0819 0.2555 0.075 Uiso 1 1 calc R . .
C9 C 0.0138(3) 0.0469(2) 0.20159(14) 0.0574(10) Uani 1 1 d . . .
H9 H 0.0029 -0.0110 0.2057 0.069 Uiso 1 1 calc R . .
C10 C 0.0929(2) 0.0749(2) 0.16617(13) 0.0491(9) Uani 1 1 d . . .
C11 C 0.1634(3) 0.0165(2) 0.13428(15) 0.0625(10) Uani 1 1 d . . .
H11 H 0.2318 0.0419 0.1358 0.075 Uiso 1 1 calc R . .
C12 C 0.0585(3) 0.3094(2) 0.18144(14) 0.0573(10) Uani 1 1 d . . .
H12 H 0.0904 0.3174 0.1415 0.069 Uiso 1 1 calc R . .
C13 C 0.1350(3) 0.0076(2) 0.06815(16) 0.0850(13) Uani 1 1 d . . .
H13A H 0.0692 -0.0193 0.0649 0.127 Uiso 1 1 calc R . .
H13B H 0.1856 -0.0262 0.0477 0.127 Uiso 1 1 calc R . .
H13C H 0.1320 0.0625 0.0497 0.127 Uiso 1 1 calc R . .
C14 C 0.1714(3) -0.0698(2) 0.16301(18) 0.0850(13) Uani 1 1 d . . .
H14A H 0.1885 -0.0639 0.2053 0.128 Uiso 1 1 calc R . .
H14B H 0.2238 -0.1018 0.1428 0.128 Uiso 1 1 calc R . .
H14C H 0.1070 -0.0986 0.1593 0.128 Uiso 1 1 calc R . .
C15 C 0.1319(3) 0.3434(2) 0.2273(2) 0.1018(15) Uani 1 1 d . . .
H15A H 0.1010 0.3418 0.2669 0.153 Uiso 1 1 calc R . .
H15B H 0.1490 0.4007 0.2171 0.153 Uiso 1 1 calc R . .
H15C H 0.1931 0.3096 0.2273 0.153 Uiso 1 1 calc R . .
C16 C -0.0385(3) 0.3608(2) 0.18121(18) 0.0882(13) Uani 1 1 d . . .
H16A H -0.0864 0.3364 0.1531 0.132 Uiso 1 1 calc R . .
H16B H -0.0232 0.4177 0.1691 0.132 Uiso 1 1 calc R . .
H16C H -0.0677 0.3610 0.2213 0.132 Uiso 1 1 calc R . .
C17 C 0.2777(3) 0.1331(4) 0.27012(19) 0.128(2) Uani 1 1 d . . .
H17A H 0.2207 0.1720 0.2743 0.154 Uiso 1 1 calc R . .
H17B H 0.2513 0.0793 0.2559 0.154 Uiso 1 1 calc R . .
C18 C 0.3247(4) 0.1230(4) 0.3241(2) 0.149(2) Uani 1 1 d . . .
H18A H 0.3249 0.0637 0.3354 0.178 Uiso 1 1 calc R . .
H18B H 0.2885 0.1543 0.3554 0.178 Uiso 1 1 calc R . .
C19 C 0.4230(4) 0.1519(5) 0.3192(2) 0.195(4) Uani 1 1 d . . .
H19A H 0.4324 0.2007 0.3453 0.235 Uiso 1 1 calc R . .
H19B H 0.4705 0.1083 0.3320 0.235 Uiso 1 1 calc R . .
C20 C 0.4422(3) 0.1737(4) 0.26040(18) 0.142(2) Uani 1 1 d . . .
H20A H 0.4940 0.1369 0.2431 0.171 Uiso 1 1 calc R . .
H20B H 0.4665 0.2315 0.2581 0.171 Uiso 1 1 calc R . .
C21 C 0.2174(2) 0.3040(2) -0.05057(16) 0.0514(9) Uani 1 1 d . . .
C22 C 0.2073(3) 0.3893(3) -0.04200(18) 0.0647(10) Uani 1 1 d . . .
C23 C 0.1903(3) 0.4416(3) -0.0909(2) 0.0844(13) Uani 1 1 d . . .
H23 H 0.1839 0.4996 -0.0850 0.101 Uiso 1 1 calc R . .
C24 C 0.1829(3) 0.4090(3) -0.1476(2) 0.0837(13) Uani 1 1 d . . .
H24 H 0.1711 0.4445 -0.1807 0.100 Uiso 1 1 calc R . .
C25 C 0.1924(3) 0.3250(3) -0.15623(17) 0.0688(11) Uani 1 1 d . . .
H25 H 0.1876 0.3035 -0.1955 0.083 Uiso 1 1 calc R . .
C26 C 0.2088(2) 0.2707(2) -0.10907(15) 0.0539(9) Uani 1 1 d . . .
C27 C 0.2168(4) 0.4263(3) 0.0203(2) 0.0936(14) Uani 1 1 d . . .
H27 H 0.2287 0.3783 0.0475 0.112 Uiso 1 1 calc R . .
C30 C 0.2183(3) 0.1786(2) -0.11780(15) 0.0634(10) Uani 1 1 d . . .
H30 H 0.2687 0.1588 -0.0880 0.076 Uiso 1 1 calc R . .
C31 C 0.5679(3) 0.2363(3) -0.03522(18) 0.0963(15) Uani 1 1 d . . .
H31A H 0.5684 0.1767 -0.0248 0.116 Uiso 1 1 calc R . .
H31B H 0.6049 0.2671 -0.0040 0.116 Uiso 1 1 calc R . .
C32 C 0.6143(4) 0.2495(3) -0.0935(2) 0.1076(16) Uani 1 1 d . . .
H32A H 0.6041 0.2009 -0.1198 0.129 Uiso 1 1 calc R . .
H32B H 0.6871 0.2603 -0.0896 0.129 Uiso 1 1 calc R . .
C33 C 0.5605(3) 0.3238(3) -0.11712(19) 0.0955(14) Uani 1 1 d . . .
H33A H 0.5950 0.3755 -0.1051 0.115 Uiso 1 1 calc R . .
H33B H 0.5558 0.3219 -0.1612 0.115 Uiso 1 1 calc R . .
C34 C 0.4622(3) 0.3182(4) -0.0901(2) 0.146(2) Uani 1 1 d . . .
H34A H 0.4391 0.3740 -0.0780 0.176 Uiso 1 1 calc R . .
H34B H 0.4135 0.2956 -0.1193 0.176 Uiso 1 1 calc R . .
C35 C 0.2576(4) 0.1531(3) -0.17885(18) 0.1162(18) Uani 1 1 d . . .
H35A H 0.2083 0.1682 -0.2095 0.174 Uiso 1 1 calc R . .
H35B H 0.2685 0.0931 -0.1796 0.174 Uiso 1 1 calc R . .
H35C H 0.3211 0.1817 -0.1868 0.174 Uiso 1 1 calc R . .
C36 C 0.1204(3) 0.1334(3) -0.10402(19) 0.1005(15) Uani 1 1 d . . .
H36A H 0.0967 0.1493 -0.0643 0.151 Uiso 1 1 calc R . .
H36B H 0.1319 0.0734 -0.1052 0.151 Uiso 1 1 calc R . .
H36C H 0.0696 0.1483 -0.1338 0.151 Uiso 1 1 calc R . .
C37 C 0.5099(3) 0.2041(2) 0.11337(13) 0.0539(9) Uani 1 1 d . . .
C38 C 0.6579(3) 0.1321(4) 0.14771(19) 0.0954(15) Uani 1 1 d . . .
H38 H 0.6948 0.0821 0.1525 0.114 Uiso 1 1 calc R . .
C39 C 0.5527(3) 0.2792(3) 0.13278(15) 0.0678(11) Uani 1 1 d . . .
C40 C 0.5641(5) 0.4338(3) 0.1130(3) 0.196(3) Uani 1 1 d . . .
H40A H 0.6092 0.4415 0.1471 0.295 Uiso 1 1 calc R . .
H40B H 0.5227 0.4835 0.1078 0.295 Uiso 1 1 calc R . .
H40C H 0.6040 0.4245 0.0769 0.295 Uiso 1 1 calc R . .
C42 C 0.5645(3) 0.1299(3) 0.11954(15) 0.0667(11) Uani 1 1 d . . .
C43 C 0.4967(3) 0.3593(3) 0.12411(19) 0.0918(14) Uani 1 1 d . . .
H43 H 0.4539 0.3524 0.0878 0.110 Uiso 1 1 calc R . .
C44 C 0.6973(4) 0.2043(5) 0.1684(2) 0.108(2) Uani 1 1 d . . .
H44 H 0.7600 0.2042 0.1886 0.130 Uiso 1 1 calc R . .
C45 C 0.6471(4) 0.2764(4) 0.16042(18) 0.0938(16) Uani 1 1 d . . .
H45 H 0.6768 0.3265 0.1739 0.113 Uiso 1 1 calc R . .
C46 C 0.5215(3) 0.0497(3) 0.0966(2) 0.0859(13) Uani 1 1 d . . .
H46 H 0.4633 0.0639 0.0703 0.103 Uiso 1 1 calc R . .
C47 C 0.5979(4) 0.0012(3) 0.0584(2) 0.1096(16) Uani 1 1 d . . .
H47A H 0.6222 0.0366 0.0260 0.164 Uiso 1 1 calc R . .
H47B H 0.5653 -0.0480 0.0416 0.164 Uiso 1 1 calc R . .
H47C H 0.6546 -0.0159 0.0834 0.164 Uiso 1 1 calc R . .
C49 C 0.1253(5) 0.4685(4) 0.0435(3) 0.173(3) Uani 1 1 d . . .
H49A H 0.1367 0.4856 0.0848 0.259 Uiso 1 1 calc R . .
H49B H 0.0683 0.4302 0.0418 0.259 Uiso 1 1 calc R . .
H49C H 0.1108 0.5173 0.0190 0.259 Uiso 1 1 calc R . .
C50 C 0.3061(4) 0.4817(4) 0.0275(2) 0.158(2) Uani 1 1 d . . .
H50A H 0.2958 0.5327 0.0046 0.236 Uiso 1 1 calc R . .
H50B H 0.3663 0.4532 0.0129 0.236 Uiso 1 1 calc R . .
H50C H 0.3148 0.4954 0.0697 0.236 Uiso 1 1 calc R . .
C51 C 0.4811(4) -0.0050(3) 0.1478(2) 0.134(2) Uani 1 1 d . . .
H51A H 0.5364 -0.0201 0.1744 0.200 Uiso 1 1 calc R . .
H51B H 0.4511 -0.0554 0.1311 0.200 Uiso 1 1 calc R . .
H51C H 0.4301 0.0257 0.1702 0.200 Uiso 1 1 calc R . .
C52 C 0.4259(5) 0.3789(3) 0.1760(3) 0.173(3) Uani 1 1 d . . .
H52A H 0.3746 0.3355 0.1791 0.259 Uiso 1 1 calc R . .
H52B H 0.3933 0.4324 0.1690 0.259 Uiso 1 1 calc R . .
H52C H 0.4644 0.3813 0.2132 0.259 Uiso 1 1 calc R . .
O1 O 0.18336(15) 0.18966(13) 0.12590(8) 0.0509(6) Uani 1 1 d . . .
O2 O 0.23560(16) 0.25352(14) -0.00414(9) 0.0570(6) Uani 1 1 d . . .
O3 O 0.41703(16) 0.20318(13) 0.09020(8) 0.0513(6) Uani 1 1 d . . .
O4 O 0.34877(18) 0.16504(18) 0.22835(10) 0.0874(9) Uani 1 1 d . . .
O5 O 0.00196(18) 0.22372(16) 0.03165(10) 0.0731(7) Uani 1 1 d . . .
O6 O 0.46748(18) 0.26577(16) -0.03973(10) 0.0773(8) 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 0.0033 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'
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 O3 122.5(3) . . ?
O1 Li1 O4 116.7(3) . . ?
O3 Li1 O4 120.8(3) . . ?
O1 Li1 C37 149.5(3) . . ?
O3 Li1 C37 27.10(12) . . ?
O4 Li1 C37 93.7(2) . . ?
O1 Li1 Li3 88.9(2) . . ?
O3 Li1 Li3 33.77(16) . . ?
O4 Li1 Li3 154.1(3) . . ?
C37 Li1 Li3 60.57(17) . . ?
O1 Li1 Li2 29.96(15) . . ?
O3 Li1 Li2 92.7(2) . . ?
O4 Li1 Li2 146.4(3) . . ?
C37 Li1 Li2 119.6(2) . . ?
Li3 Li1 Li2 59.01(18) . . ?
O2 Li2 O1 121.8(3) . . ?
O2 Li2 O5 119.3(3) . . ?
O1 Li2 O5 118.9(3) . . ?
O2 Li2 C5 148.9(3) . . ?
O1 Li2 C5 27.33(12) . . ?
O5 Li2 C5 91.8(2) . . ?
O2 Li2 Li3 33.51(16) . . ?
O1 Li2 Li3 88.7(2) . . ?
O5 Li2 Li3 152.2(3) . . ?
C5 Li2 Li3 115.5(2) . . ?
O2 Li2 Li1 91.7(2) . . ?
O1 Li2 Li1 30.10(16) . . ?
O5 Li2 Li1 149.0(3) . . ?
C5 Li2 Li1 57.32(16) . . ?
Li3 Li2 Li1 58.63(18) . . ?
O3 Li3 O2 128.7(3) . . ?
O3 Li3 O6 114.7(3) . . ?
O2 Li3 O6 116.1(3) . . ?
O3 Li3 C21 150.4(3) . . ?
O2 Li3 C21 25.41(12) . . ?
O6 Li3 C21 91.4(2) . . ?
O3 Li3 Li1 34.08(16) . . ?
O2 Li3 Li1 94.6(2) . . ?
O6 Li3 Li1 148.3(3) . . ?
C21 Li3 Li1 117.7(2) . . ?
O3 Li3 Li2 96.4(2) . . ?
O2 Li3 Li2 32.70(16) . . ?
O6 Li3 Li2 148.8(3) . . ?
C21 Li3 Li2 57.63(17) . . ?
Li1 Li3 Li2 62.36(18) . . ?
O5 C1 C2 105.7(3) . . ?
C3 C2 C1 105.2(4) . . ?
C4 C3 C2 112.7(5) . . ?
C3 C4 O5 107.7(4) . . ?
O1 C5 C6 120.4(3) . . ?
O1 C5 C10 119.8(3) . . ?
C6 C5 C10 119.8(3) . . ?
O1 C5 Li2 38.65(17) . . ?
C6 C5 Li2 107.7(2) . . ?
C10 C5 Li2 118.4(2) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C12 121.8(3) . . ?
C5 C6 C12 119.6(3) . . ?
C8 C7 C6 122.1(3) . . ?
C7 C8 C9 119.3(3) . . ?
C8 C9 C10 121.4(3) . . ?
C9 C10 C5 118.9(3) . . ?
C9 C10 C11 122.5(3) . . ?
C5 C10 C11 118.6(3) . . ?
C10 C11 C13 111.2(3) . . ?
C10 C11 C14 114.2(3) . . ?
C13 C11 C14 109.6(3) . . ?
C6 C12 C15 111.8(3) . . ?
C6 C12 C16 114.5(3) . . ?
C15 C12 C16 110.3(3) . . ?
C18 C17 O4 108.7(4) . . ?
C17 C18 C19 108.5(4) . . ?
C20 C19 C18 109.5(4) . . ?
C19 C20 O4 106.8(4) . . ?
O2 C21 C22 120.6(3) . . ?
O2 C21 C26 119.9(3) . . ?
C22 C21 C26 119.5(3) . . ?
O2 C21 Li3 36.09(17) . . ?
C22 C21 Li3 113.3(3) . . ?
C26 C21 Li3 114.5(3) . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 C27 120.3(4) . . ?
C23 C22 C27 119.6(4) . . ?
C24 C23 C22 120.2(4) . . ?
C25 C24 C23 119.9(4) . . ?
C24 C25 C26 122.0(4) . . ?
C25 C26 C21 118.3(3) . . ?
C25 C26 C30 122.5(3) . . ?
C21 C26 C30 119.2(3) . . ?
C49 C27 C50 109.8(4) . . ?
C49 C27 C22 115.6(4) . . ?
C50 C27 C22 113.5(4) . . ?
C26 C30 C35 114.4(3) . . ?
C26 C30 C36 112.0(3) . . ?
C35 C30 C36 110.2(3) . . ?
O6 C31 C32 106.5(3) . . ?
C31 C32 C33 103.4(4) . . ?
C34 C33 C32 103.6(4) . . ?
O6 C34 C33 109.1(3) . . ?
O3 C37 C42 120.3(3) . . ?
O3 C37 C39 120.1(4) . . ?
C42 C37 C39 119.5(4) . . ?
O3 C37 Li1 38.77(17) . . ?
C42 C37 Li1 112.4(3) . . ?
C39 C37 Li1 113.1(3) . . ?
C44 C38 C42 121.3(5) . . ?
C45 C39 C37 118.1(4) . . ?
C45 C39 C43 122.0(4) . . ?
C37 C39 C43 119.9(4) . . ?
C38 C42 C37 118.9(4) . . ?
C38 C42 C46 121.0(4) . . ?
C37 C42 C46 120.1(3) . . ?
C39 C43 C40 114.0(4) . . ?
C39 C43 C52 112.6(4) . . ?
C40 C43 C52 108.9(4) . . ?
C45 C44 C38 120.1(5) . . ?
C44 C45 C39 121.9(5) . . ?
C42 C46 C47 112.0(4) . . ?
C42 C46 C51 111.7(4) . . ?
C47 C46 C51 110.5(3) . . ?
C5 O1 Li2 114.0(3) . . ?
C5 O1 Li1 125.6(2) . . ?
Li2 O1 Li1 119.9(3) . . ?
C21 O2 Li2 125.9(3) . . ?
C21 O2 Li3 118.5(2) . . ?
Li2 O2 Li3 113.8(3) . . ?
C37 O3 Li3 132.5(3) . . ?
C37 O3 Li1 114.1(2) . . ?
Li3 O3 Li1 112.1(3) . . ?
C17 O4 C20 106.2(3) . . ?
C17 O4 Li1 123.2(3) . . ?
C20 O4 Li1 130.5(3) . . ?
C4 O5 C1 108.6(3) . . ?
C4 O5 Li2 121.2(3) . . ?
C1 O5 Li2 130.2(3) . . ?
C34 O6 C31 107.7(3) . . ?
C34 O6 Li3 131.2(3) . . ?
C31 O6 Li3 121.1(3) . . ?
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 1.830(6) . ?
Li1 O3 1.844(6) . ?
Li1 O4 1.937(6) . ?
Li1 C37 2.687(7) . ?
Li1 Li3 3.048(8) . ?
Li1 Li2 3.162(8) . ?
Li2 O2 1.807(6) . ?
Li2 O1 1.822(6) . ?
Li2 O5 1.958(6) . ?
Li2 C5 2.665(6) . ?
Li2 Li3 3.060(8) . ?
Li3 O3 1.829(6) . ?
Li3 O2 1.846(6) . ?
Li3 O6 1.920(6) . ?
Li3 C21 2.754(7) . ?
C1 O5 1.439(4) . ?
C1 C2 1.513(5) . ?
C2 C3 1.402(6) . ?
C3 C4 1.373(6) . ?
C4 O5 1.439(4) . ?
C5 O1 1.340(3) . ?
C5 C6 1.410(4) . ?
C5 C10 1.420(4) . ?
C6 C7 1.400(4) . ?
C6 C12 1.510(4) . ?
C7 C8 1.370(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.511(4) . ?
C11 C13 1.537(5) . ?
C11 C14 1.538(4) . ?
C12 C15 1.522(5) . ?
C12 C16 1.535(5) . ?
C17 C18 1.373(5) . ?
C17 O4 1.428(4) . ?
C18 C19 1.395(6) . ?
C19 C20 1.388(5) . ?
C20 O4 1.444(4) . ?
C21 O2 1.345(3) . ?
C21 C22 1.397(4) . ?
C21 C26 1.423(4) . ?
C22 C23 1.403(5) . ?
C22 C27 1.524(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.375(5) . ?
C25 C26 1.392(4) . ?
C26 C30 1.504(4) . ?
C27 C49 1.489(6) . ?
C27 C50 1.497(6) . ?
C30 C35 1.522(5) . ?
C30 C36 1.527(5) . ?
C31 O6 1.423(4) . ?
C31 C32 1.462(5) . ?
C32 C33 1.494(5) . ?
C33 C34 1.445(5) . ?
C34 O6 1.414(4) . ?
C37 O3 1.341(4) . ?
C37 C42 1.408(5) . ?
C37 C39 1.410(5) . ?
C38 C44 1.361(6) . ?
C38 C42 1.396(5) . ?
C39 C45 1.402(6) . ?
C39 C43 1.506(5) . ?
C40 C43 1.523(6) . ?
C42 C46 1.506(5) . ?
C43 C52 1.531(6) . ?
C44 C45 1.354(6) . ?
C46 C47 1.544(5) . ?
C46 C51 1.545(5) . ?
