#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316779.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_4316779
loop_
_publ_author_name
'Yong Huang'
'Yueh-Hsuan Tsai'
'Wen-Chou Hung'
'Chieh-Shen Lin'
'Wei Wang'
'Jui-Hsien Huang'
'Saikat Dutta'
'Chu-Chieh Lin'
_publ_section_title
;
 Synthesis and Structural Studies of Lithium and Sodium Complexes with
 OOO-Tridentate Bis(phenolate) Ligands: Effective Catalysts for the
 Ring-Opening Polymerization of l-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9416
_journal_page_last               9425
_journal_paper_doi               10.1021/ic1011154
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C100 H104 Li4 O6,2(C7 H8)'
_chemical_formula_sum            'C114 H120 Li4 O6'
_chemical_formula_weight         1613.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.3670(10)
_cell_angle_beta                 95.2470(10)
_cell_angle_gamma                99.0640(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9743(6)
_cell_length_b                   13.0592(6)
_cell_length_c                   15.8382(8)
_cell_measurement_reflns_used    5171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.465
_cell_volume                     2387.5(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13162
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0524
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                6361
_reflns_number_total             9277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011154_si_002.cif
_cod_data_source_block           hy12m
_cod_database_code               4316779
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li2 Li 0.2726(3) -0.5488(2) -0.05523(18) 0.0506(7) Uani 1 1 d . . .
Li1 Li 0.4370(2) -0.4874(2) 0.05978(17) 0.0408(6) Uani 1 1 d . . .
O1 O 0.28060(10) -0.55521(9) 0.05631(7) 0.0420(3) Uani 1 1 d . . .
O2 O 0.42794(9) -0.34534(8) 0.11453(7) 0.0384(3) Uani 1 1 d . . .
O3 O 0.42269(9) -0.46061(8) -0.06169(6) 0.0356(3) Uani 1 1 d . . .
C1 C 0.25402(13) -0.53000(12) 0.13617(10) 0.0371(4) Uani 1 1 d . . .
C2 C 0.21530(13) -0.60674(13) 0.18477(10) 0.0399(4) Uani 1 1 d . . .
C3 C 0.19238(15) -0.57122(14) 0.26909(11) 0.0468(4) Uani 1 1 d . . .
H3A H 0.1669 -0.6217 0.3008 0.056 Uiso 1 1 calc R . .
C4 C 0.20522(15) -0.46561(15) 0.30831(11) 0.0476(4) Uani 1 1 d . . .
C5 C 0.24466(15) -0.39201(14) 0.26004(11) 0.0461(4) Uani 1 1 d . . .
H5A H 0.2559 -0.3204 0.2849 0.055 Uiso 1 1 calc R . .
C6 C 0.26796(14) -0.42167(12) 0.17586(10) 0.0387(4) Uani 1 1 d . . .
C7 C 0.31117(14) -0.33943(13) 0.12659(11) 0.0428(4) Uani 1 1 d . . .
H7A H 0.2652 -0.3513 0.0709 0.051 Uiso 1 1 calc R . .
H7B H 0.3063 -0.2698 0.1583 0.051 Uiso 1 1 calc R . .
C8 C 0.47881(14) -0.26909(13) 0.06768(10) 0.0408(4) Uani 1 1 d . . .
H8A H 0.5576 -0.2770 0.0644 0.049 Uiso 1 1 calc R . .
H8B H 0.4793 -0.1989 0.1009 0.049 Uiso 1 1 calc R . .
C9 C 0.42291(13) -0.27499(12) -0.02271(10) 0.0349(3) Uani 1 1 d . . .
C10 C 0.39696(13) -0.18205(12) -0.04505(11) 0.0389(4) Uani 1 1 d . . .
H10A H 0.4073 -0.1213 -0.0022 0.047 Uiso 1 1 calc R . .
C11 C 0.35643(14) -0.17714(13) -0.12866(11) 0.0428(4) Uani 1 1 d . . .
C12 C 0.34358(14) -0.27022(13) -0.19028(11) 0.0431(4) Uani 1 1 d . . .
H12A H 0.3199 -0.2682 -0.2474 0.052 Uiso 1 1 calc R . .
C13 C 0.36414(13) -0.36608(12) -0.17129(10) 0.0364(4) Uani 1 1 d . . .
C14 C 0.40453(12) -0.36945(12) -0.08471(10) 0.0331(3) Uani 1 1 d . . .
C15 C 0.19806(14) -0.72585(13) 0.14611(11) 0.0430(4) Uani 1 1 d . . .
C16 C 0.30746(16) -0.75432(15) 0.11116(15) 0.0603(5) Uani 1 1 d . . .
H16A H 0.2956 -0.8287 0.0873 0.090 Uiso 1 1 calc R . .
H16B H 0.3691 -0.7368 0.1574 0.090 Uiso 1 1 calc R . .
H16C H 0.3259 -0.7152 0.0670 0.090 Uiso 1 1 calc R . .
C17 C 0.1707(2) -0.79423(15) 0.21404(14) 0.0643(6) Uani 1 1 d . . .
H17A H 0.1027 -0.7787 0.2375 0.097 Uiso 1 1 calc R . .
H17B H 0.2330 -0.7788 0.2597 0.097 Uiso 1 1 calc R . .
H17C H 0.1593 -0.8677 0.1872 0.097 Uiso 1 1 calc R . .
C18 C 0.09437(14) -0.75817(13) 0.07619(11) 0.0426(4) Uani 1 1 d . . .
C19 C 0.08130(19) -0.84780(15) 0.01267(14) 0.0610(5) Uani 1 1 d . . .
H19A H 0.1409 -0.8854 0.0069 0.073 Uiso 1 1 calc R . .
C20 C -0.0205(2) -0.88310(17) -0.04333(15) 0.0728(7) Uani 1 1 d . . .
H20A H -0.0276 -0.9435 -0.0861 0.087 Uiso 1 1 calc R . .
C21 C -0.1086(2) -0.8299(2) -0.03565(17) 0.0768(7) Uani 1 1 d . . .
H21A H -0.1761 -0.8534 -0.0729 0.092 Uiso 1 1 calc R . .
C22 C -0.09729(19) -0.7418(2) 0.02714(18) 0.0802(7) Uani 1 1 d . . .
H22A H -0.1577 -0.7053 0.0333 0.096 Uiso 1 1 calc R . .
C23 C 0.00270(17) -0.70625(18) 0.08160(15) 0.0641(6) Uani 1 1 d . . .
H23A H 0.0088 -0.6451 0.1235 0.077 Uiso 1 1 calc R . .
C24 C 0.17871(18) -0.42773(17) 0.40059(12) 0.0587(5) Uani 1 1 d . . .
C25 C 0.1441(2) -0.5210(2) 0.44580(13) 0.0783(7) Uani 1 1 d . . .
H25A H 0.2061 -0.5590 0.4504 0.118 Uiso 1 1 calc R . .
H25B H 0.0786 -0.5676 0.4126 0.118 Uiso 1 1 calc R . .
H25C H 0.1262 -0.4945 0.5026 0.118 Uiso 1 1 calc R . .
C26 C 0.0784(2) -0.3697(2) 0.39550(16) 0.0926(8) Uani 1 1 d . . .
H26A H 0.0975 -0.3108 0.3678 0.139 Uiso 1 1 calc R . .
H26B H 0.0613 -0.3447 0.4528 0.139 Uiso 1 1 calc R . .
H26C H 0.0131 -0.4171 0.3627 0.139 Uiso 1 1 calc R . .
C27 C 0.2857(2) -0.35867(17) 0.45456(12) 0.0644(6) Uani 1 1 d . . .
C28 C 0.2861(3) -0.2628(2) 0.50795(17) 0.0960(9) Uani 1 1 d . . .
H28A H 0.2188 -0.2359 0.5106 0.115 Uiso 1 1 calc R . .
C29 C 0.3857(4) -0.2054(3) 0.5581(2) 0.1269(14) Uani 1 1 d . . .
H29A H 0.3841 -0.1409 0.5939 0.152 Uiso 1 1 calc R . .
C30 C 0.4849(4) -0.2431(4) 0.5550(2) 0.1396(16) Uani 1 1 d . . .
H30A H 0.5513 -0.2043 0.5882 0.168 Uiso 1 1 calc R . .
C31 C 0.4870(3) -0.3376(3) 0.5034(2) 0.1236(13) Uani 1 1 d . . .
H31A H 0.5545 -0.3642 0.5018 0.148 Uiso 1 1 calc R . .
C32 C 0.3884(2) -0.3944(2) 0.45340(15) 0.0867(8) Uani 1 1 d . . .
H32A H 0.3913 -0.4587 0.4178 0.104 Uiso 1 1 calc R . .
C33 C 0.32364(16) -0.07680(14) -0.15435(13) 0.0528(5) Uani 1 1 d . . .
C34 C 0.3188(2) 0.00773(15) -0.07362(15) 0.0645(6) Uani 1 1 d . . .
H34A H 0.3927 0.0275 -0.0403 0.097 Uiso 1 1 calc R . .
H34B H 0.2645 -0.0206 -0.0391 0.097 Uiso 1 1 calc R . .
H34C H 0.2964 0.0688 -0.0913 0.097 Uiso 1 1 calc R . .
C35 C 0.2038(2) -0.10580(19) -0.2063(2) 0.0906(9) Uani 1 1 d . . .
H35A H 0.2044 -0.1586 -0.2570 0.136 Uiso 1 1 calc R . .
H35B H 0.1826 -0.0439 -0.2233 0.136 Uiso 1 1 calc R . .
H35C H 0.1498 -0.1330 -0.1711 0.136 Uiso 1 1 calc R . .
C36 C 0.41147(18) -0.02661(13) -0.20678(12) 0.0519(5) Uani 1 1 d . . .
C37 C 0.3860(2) 0.04613(17) -0.25628(15) 0.0754(7) Uani 1 1 d . . .
H37A H 0.3129 0.0619 -0.2607 0.090 Uiso 1 1 calc R . .
C38 C 0.4679(3) 0.0958(2) -0.29927(17) 0.0964(9) Uani 1 1 d . . .
H38A H 0.4487 0.1447 -0.3316 0.116 Uiso 1 1 calc R . .
C39 C 0.5744(3) 0.0747(2) -0.29510(19) 0.0972(9) Uani 1 1 d . . .
H39A H 0.6285 0.1080 -0.3245 0.117 Uiso 1 1 calc R . .
C40 C 0.6012(3) 0.0035(2) -0.2468(2) 0.0918(8) Uani 1 1 d . . .
H40A H 0.6744 -0.0122 -0.2434 0.110 Uiso 1 1 calc R . .
C41 C 0.52103(19) -0.04570(17) -0.20284(16) 0.0695(6) Uani 1 1 d . . .
H41A H 0.5419 -0.0931 -0.1696 0.083 Uiso 1 1 calc R . .
C42 C 0.34090(15) -0.46760(13) -0.24178(10) 0.0407(4) Uani 1 1 d . . .
C43 C 0.45299(17) -0.50595(17) -0.25862(12) 0.0580(5) Uani 1 1 d . . .
H43A H 0.4900 -0.5177 -0.2057 0.087 Uiso 1 1 calc R . .
H43B H 0.5019 -0.4534 -0.2800 0.087 Uiso 1 1 calc R . .
H43C H 0.4373 -0.5708 -0.3007 0.087 Uiso 1 1 calc R . .
C44 C 0.28630(19) -0.45075(16) -0.32900(12) 0.0596(5) Uani 1 1 d . . .
H44A H 0.2735 -0.5161 -0.3705 0.089 Uiso 1 1 calc R . .
H44B H 0.3364 -0.3980 -0.3493 0.089 Uiso 1 1 calc R . .
H44C H 0.2149 -0.4276 -0.3216 0.089 Uiso 1 1 calc R . .
C45 C 0.25440(15) -0.54873(13) -0.21205(10) 0.0419(4) Uani 1 1 d . . .
C46 C 0.15444(16) -0.51860(16) -0.18657(12) 0.0539(5) Uani 1 1 d . . .
H46A H 0.1416 -0.4468 -0.1889 0.065 Uiso 1 1 calc R . .
C47 C 0.0720(2) -0.5871(2) -0.15819(16) 0.0779(7) Uani 1 1 d . . .
H47A H 0.0055 -0.5617 -0.1360 0.093 Uiso 1 1 calc R . .
C48 C 0.0888(3) -0.6873(2) -0.15436(18) 0.0904(8) Uani 1 1 d . . .
H48A H 0.0364 -0.7327 -0.1269 0.108 Uiso 1 1 calc R . .
C49 C 0.1866(3) -0.71919(18) -0.17946(17) 0.0851(8) Uani 1 1 d . . .
H49A H 0.2015 -0.7888 -0.1718 0.102 Uiso 1 1 calc R . .
C50 C 0.2692(2) -0.65149(14) -0.20888(13) 0.0598(5) Uani 1 1 d . . .
H50A H 0.3379 -0.6762 -0.2272 0.072 Uiso 1 1 calc R . .
C51 C 0.9718(10) 1.0412(9) -0.3318(5) 0.356(8) Uani 1 1 d . . .
H51A H 0.9423 1.1051 -0.3150 0.534 Uiso 1 1 calc R . .
H51B H 1.0454 1.0580 -0.3503 0.534 Uiso 1 1 calc R . .
H51C H 0.9785 1.0067 -0.2834 0.534 Uiso 1 1 calc R . .
C52 C 0.9030(7) 0.9787(13) -0.3949(7) 0.301(7) Uani 1 1 d . . .
C53 C 0.9493(10) 0.8773(13) -0.4235(10) 0.325(11) Uani 1 1 d . . .
H53A H 1.0153 0.8584 -0.3998 0.390 Uiso 1 1 calc R . .
C54 C 0.8605(12) 0.8112(11) -0.5024(12) 0.307(9) Uani 1 1 d . . .
H54A H 0.8756 0.7449 -0.5257 0.369 Uiso 1 1 calc R . .
C55 C 0.7791(11) 0.8335(8) -0.5355(7) 0.255(4) Uani 1 1 d . . .
H55A H 0.7330 0.7885 -0.5822 0.306 Uiso 1 1 calc R . .
C56 C 0.7550(9) 0.9360(10) -0.4987(9) 0.280(5) Uani 1 1 d . . .
H56A H 0.6919 0.9583 -0.5233 0.336 Uiso 1 1 calc R . .
C57 C 0.8154(6) 0.9955(9) -0.4354(5) 0.229(4) Uani 1 1 d . . .
H57A H 0.7929 1.0598 -0.4160 0.275 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'
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 Li2 O3 102.27(15) . . ?
O1 Li2 C45 177.04(18) . . ?
O3 Li2 C45 80.39(11) . . ?
O1 Li2 Li1 50.75(10) . . ?
O3 Li2 Li1 52.06(10) . . ?
C45 Li2 Li1 131.69(15) . . ?
O1 Li2 C46 147.01(18) . . ?
O3 Li2 C46 100.96(13) . . ?
C45 Li2 C46 32.19(7) . . ?
Li1 Li2 C46 149.56(15) . . ?
O1 Li2 C50 145.84(18) . . ?
O3 Li2 C50 91.15(12) . . ?
C45 Li2 C50 32.07(7) . . ?
Li1 Li2 C50 128.38(15) . . ?
C46 Li2 C50 55.69(9) . . ?
O1 Li2 C49 121.69(16) . . ?
O3 Li2 C49 120.40(15) . . ?
C45 Li2 C49 55.48(9) . . ?
Li1 Li2 C49 139.09(16) . . ?
C46 Li2 C49 62.93(10) . . ?
C50 Li2 C49 30.66(8) . . ?
O1 Li2 C47 122.19(16) . . ?
O3 Li2 C47 131.48(15) . . ?
C45 Li2 C47 55.79(9) . . ?
Li1 Li2 C47 167.79(16) . . ?
C46 Li2 C47 30.53(7) . . ?
C50 Li2 C47 63.51(10) . . ?
C49 Li2 C47 52.09(11) . . ?
O1 Li2 C14 112.68(14) . . ?
O3 Li2 C14 27.64(6) . . ?
C45 Li2 C14 70.27(9) . . ?
Li1 Li2 C14 70.01(10) . . ?
C46 Li2 C14 79.78(10) . . ?
C50 Li2 C14 93.73(11) . . ?
C49 Li2 C14 123.74(12) . . ?
C47 Li2 C14 108.97(12) . . ?
O1 Li2 C48 112.89(15) . . ?
O3 Li2 C48 143.30(15) . . ?
C45 Li2 C48 64.26(10) . . ?
Li1 Li2 C48 157.20(16) . . ?
C46 Li2 C48 53.11(9) . . ?
C50 Li2 C48 53.61(10) . . ?
C49 Li2 C48 29.07(9) . . ?
C47 Li2 C48 28.89(9) . . ?
C14 Li2 C48 131.77(13) . . ?
O1 Li2 Li1 94.75(13) . 2_645 ?
O3 Li2 Li1 27.46(7) . 2_645 ?
C45 Li2 Li1 87.05(10) . 2_645 ?
Li1 Li2 Li1 47.28(11) . 2_645 ?
C46 Li2 Li1 116.24(12) . 2_645 ?
C50 Li2 Li1 82.82(10) . 2_645 ?
C49 Li2 Li1 105.30(13) . 2_645 ?
C47 Li2 Li1 142.56(12) . 2_645 ?
C14 Li2 Li1 54.76(8) . 2_645 ?
C48 Li2 Li1 134.17(14) . 2_645 ?
O3 Li1 O2 122.15(15) 2_645 . ?
O3 Li1 O1 132.71(15) 2_645 . ?
O2 Li1 O1 100.05(13) . . ?
O3 Li1 O3 99.53(12) 2_645 . ?
O2 Li1 O3 95.35(12) . . ?
O1 Li1 O3 96.44(13) . . ?
O3 Li1 Li2 125.50(15) 2_645 . ?
O2 Li1 Li2 107.29(14) . . ?
O1 Li1 Li2 45.42(10) . . ?
O3 Li1 Li2 51.51(10) . . ?
O3 Li1 Li1 51.59(10) 2_645 2_645 ?
O2 Li1 Li1 118.34(18) . 2_645 ?
O1 Li1 Li1 126.86(18) . 2_645 ?
O3 Li1 Li1 47.94(9) . 2_645 ?
Li2 Li1 Li1 86.71(15) . 2_645 ?
O3 Li1 C1 132.39(14) 2_645 . ?
O2 Li1 C1 81.42(10) . . ?
O1 Li1 C1 29.06(6) . . ?
O3 Li1 C1 120.35(13) . . ?
Li2 Li1 C1 72.59(11) . . ?
Li1 Li1 C1 155.36(18) 2_645 . ?
O3 Li1 C7 149.31(14) 2_645 . ?
O2 Li1 C7 29.59(6) . . ?
O1 Li1 C7 70.54(9) . . ?
O3 Li1 C7 96.32(11) . . ?
Li2 Li1 C7 84.76(12) . . ?
Li1 Li1 C7 137.30(17) 2_645 . ?
C1 Li1 C7 55.50(7) . . ?
O3 Li1 Li2 28.87(8) 2_645 2_645 ?
O2 Li1 Li2 97.77(11) . 2_645 ?
O1 Li1 Li2 161.30(14) . 2_645 ?
O3 Li1 Li2 87.46(10) . 2_645 ?
Li2 Li1 Li2 132.72(11) . 2_645 ?
Li1 Li1 Li2 46.01(11) 2_645 2_645 ?
C1 Li1 Li2 152.19(12) . 2_645 ?
C7 Li1 Li2 127.34(11) . 2_645 ?
C1 O1 Li2 153.89(15) . . ?
C1 O1 Li1 105.99(12) . . ?
Li2 O1 Li1 83.84(13) . . ?
C8 O2 C7 113.73(12) . . ?
C8 O2 Li1 111.46(12) . . ?
C7 O2 Li1 109.10(12) . . ?
C14 O3 Li1 126.10(12) . 2_645 ?
C14 O3 Li2 108.96(13) . . ?
Li1 O3 Li2 123.67(13) 2_645 . ?
C14 O3 Li1 125.85(12) . . ?
Li1 O3 Li1 80.47(12) 2_645 . ?
Li2 O3 Li1 76.43(12) . . ?
O1 C1 C2 122.92(14) . . ?
O1 C1 C6 118.86(14) . . ?
C2 C1 C6 118.19(14) . . ?
O1 C1 Li1 44.95(9) . . ?
C2 C1 Li1 134.63(13) . . ?
C6 C1 Li1 89.60(11) . . ?
C3 C2 C1 118.08(15) . . ?
C3 C2 C15 120.70(15) . . ?
C1 C2 C15 121.22(14) . . ?
C4 C3 C2 124.18(16) . . ?
C4 C3 H3A 117.9 . . ?
C2 C3 H3A 117.9 . . ?
C5 C4 C3 116.75(15) . . ?
C5 C4 C24 119.62(17) . . ?
C3 C4 C24 123.64(16) . . ?
C4 C5 C6 122.08(16) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 120.71(15) . . ?
C5 C6 C7 120.14(15) . . ?
C1 C6 C7 119.13(14) . . ?
O2 C7 C6 108.83(13) . . ?
O2 C7 Li1 41.31(8) . . ?
C6 C7 Li1 83.35(10) . . ?
O2 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
Li1 C7 H7A 89.9 . . ?
O2 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
Li1 C7 H7B 151.0 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C9 116.59(13) . . ?
O2 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
O2 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C14 120.63(14) . . ?
C10 C9 C8 118.09(14) . . ?
C14 C9 C8 121.14(14) . . ?
C11 C10 C9 122.32(15) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C10 C11 C12 116.40(15) . . ?
C10 C11 C33 123.33(16) . . ?
C12 C11 C33 120.25(15) . . ?
C13 C12 C11 123.82(15) . . ?
C13 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
C12 C13 C14 118.70(14) . . ?
C12 C13 C42 121.00(14) . . ?
C14 C13 C42 120.28(14) . . ?
O3 C14 C9 120.47(13) . . ?
O3 C14 C13 121.51(13) . . ?
C9 C14 C13 118.01(14) . . ?
O3 C14 Li2 43.40(9) . . ?
C9 C14 Li2 120.28(11) . . ?
C13 C14 Li2 103.39(11) . . ?
C18 C15 C2 110.43(13) . . ?
C18 C15 C16 112.04(15) . . ?
C2 C15 C16 110.30(14) . . ?
C18 C15 C17 104.94(14) . . ?
C2 C15 C17 112.09(15) . . ?
C16 C15 C17 106.89(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 116.67(18) . . ?
C19 C18 C15 122.06(16) . . ?
C23 C18 C15 120.69(16) . . ?
C18 C19 C20 120.9(2) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.2(2) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 122.2(2) . . ?
C22 C23 H23A 118.9 . . ?
C18 C23 H23A 118.9 . . ?
C26 C24 C27 112.93(19) . . ?
C26 C24 C4 108.37(17) . . ?
C27 C24 C4 109.24(15) . . ?
C26 C24 C25 107.47(19) . . ?
C27 C24 C25 107.06(17) . . ?
C4 C24 C25 111.81(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 116.7(2) . . ?
C28 C27 C24 123.8(2) . . ?
C32 C27 C24 119.4(2) . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C27 C32 C31 122.1(3) . . ?
C27 C32 H32A 119.0 . . ?
C31 C32 H32A 119.0 . . ?
C11 C33 C36 111.36(15) . . ?
C11 C33 C35 108.66(15) . . ?
C36 C33 C35 111.04(18) . . ?
C11 C33 C34 111.06(16) . . ?
C36 C33 C34 106.87(15) . . ?
C35 C33 C34 107.80(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 116.3(2) . . ?
C41 C36 C33 122.07(17) . . ?
C37 C36 C33 121.5(2) . . ?
C36 C37 C38 121.1(3) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 H39A 120.7 . . ?
C40 C39 H39A 120.7 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C36 C41 C40 121.9(2) . . ?
C36 C41 H41A 119.0 . . ?
C40 C41 H41A 119.0 . . ?
C45 C42 C43 113.47(15) . . ?
C45 C42 C44 106.37(14) . . ?
C43 C42 C44 106.66(15) . . ?
C45 C42 C13 107.52(12) . . ?
C43 C42 C13 110.11(14) . . ?
C44 C42 C13 112.75(14) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 117.46(17) . . ?
C46 C45 C42 118.40(15) . . ?
C50 C45 C42 124.14(17) . . ?
C46 C45 Li2 76.28(13) . . ?
C50 C45 Li2 77.06(13) . . ?
C42 C45 Li2 116.38(12) . . ?
C47 C46 C45 122.0(2) . . ?
C47 C46 Li2 81.39(15) . . ?
C45 C46 Li2 71.54(12) . . ?
C47 C46 H46A 119.0 . . ?
C45 C46 H46A 119.0 . . ?
Li2 C46 H46A 119.0 . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 Li2 78.38(18) . . ?
C46 C47 Li2 68.08(13) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
Li2 C47 H47A 120.1 . . ?
C47 C48 C49 119.5(2) . . ?
C47 C48 Li2 72.73(16) . . ?
C49 C48 Li2 72.07(16) . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
Li2 C48 H48A 120.0 . . ?
C48 C49 C50 121.3(2) . . ?
C48 C49 Li2 78.86(17) . . ?
C50 C49 Li2 69.34(14) . . ?
C48 C49 H49A 119.2 . . ?
C50 C49 H49A 119.2 . . ?
Li2 C49 H49A 119.2 . . ?
C45 C50 C49 120.1(2) . . ?
C45 C50 Li2 70.88(12) . . ?
C49 C50 Li2 80.00(15) . . ?
C45 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
Li2 C50 H50A 120.0 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C51 129(2) . . ?
C57 C52 C53 120.5(15) . . ?
C51 C52 C53 110.3(12) . . ?
C52 C53 C54 104.9(9) . . ?
C52 C53 H53A 127.5 . . ?
C54 C53 H53A 127.5 . . ?
C55 C54 C53 129.5(16) . . ?
C55 C54 H54A 115.2 . . ?
C53 C54 H54A 115.2 . . ?
C54 C55 C56 115.2(14) . . ?
C54 C55 H55A 122.4 . . ?
C56 C55 H55A 122.4 . . ?
C57 C56 C55 122.5(11) . . ?
C57 C56 H56A 118.7 . . ?
C55 C56 H56A 118.7 . . ?
C56 C57 C52 127.2(14) . . ?
C56 C57 H57A 116.4 . . ?
C52 C57 H57A 116.4 . . ?
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
Li2 O1 1.778(3) . ?
Li2 O3 1.998(3) . ?
Li2 C45 2.474(3) . ?
Li2 Li1 2.482(4) . ?
Li2 C46 2.533(4) . ?
Li2 C50 2.552(3) . ?
Li2 C49 2.686(4) . ?
Li2 C47 2.700(4) . ?
Li2 C14 2.751(3) . ?
Li2 C48 2.770(4) . ?
Li2 Li1 3.444(4) 2_645 ?
Li1 O3 1.908(3) 2_645 ?
Li1 O2 1.926(3) . ?
Li1 O1 1.933(3) . ?
Li1 O3 2.014(3) . ?
Li1 Li1 2.534(5) 2_645 ?
Li1 C1 2.630(3) . ?
Li1 C7 2.757(3) . ?
Li1 Li2 3.444(4) 2_645 ?
O1 C1 1.3291(18) . ?
O2 C8 1.4389(18) . ?
O2 C7 1.4405(19) . ?
O3 C14 1.3494(18) . ?
O3 Li1 1.908(3) 2_645 ?
C1 C2 1.417(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.399(2) . ?
C2 C15 1.539(2) . ?
C3 C4 1.385(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(2) . ?
C4 C24 1.535(2) . ?
C5 C6 1.386(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.493(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.507(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.396(2) . ?
C9 C14 1.405(2) . ?
C10 C11 1.384(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(2) . ?
C11 C33 1.537(2) . ?
C12 C13 1.392(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.422(2) . ?
C13 C42 1.541(2) . ?
C15 C18 1.537(2) . ?
C15 C16 1.540(2) . ?
C15 C17 1.543(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.377(3) . ?
C18 C23 1.379(3) . ?
C19 C20 1.401(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.355(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.358(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.373(3) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C26 1.521(3) . ?
C24 C27 1.531(3) . ?
C24 C25 1.542(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.378(3) . ?
C27 C32 1.383(3) . ?
C28 C29 1.395(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.358(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.357(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.383(4) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C36 1.537(3) . ?
C33 C35 1.543(3) . ?
C33 C34 1.543(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C41 1.371(3) . ?
C36 C37 1.388(3) . ?
C37 C38 1.388(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.345(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.364(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.381(3) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C45 1.530(2) . ?
C42 C43 1.534(2) . ?
C42 C44 1.541(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.389(3) . ?
C45 C50 1.390(2) . ?
C46 C47 1.387(3) . ?
C46 H46A 0.9800 . ?
C47 C48 1.366(4) . ?
C47 H47A 0.9800 . ?
C48 C49 1.372(4) . ?
C48 H48A 0.9800 . ?
C49 C50 1.391(3) . ?
C49 H49A 0.9800 . ?
C50 H50A 0.9800 . ?
C51 C52 1.300(13) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C57 1.249(10) . ?
C52 C53 1.53(2) . ?
C53 C54 1.59(2) . ?
C53 H53A 0.9300 . ?
C54 C55 1.167(12) . ?
C54 H54A 0.9300 . ?
C55 C56 1.445(12) . ?
C55 H55A 0.9300 . ?
C56 C57 1.241(12) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
