#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316778.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_4316778
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 H106 Li2 O6,2(C7)'
_chemical_formula_sum            'C114 H106 Li2 O6'
_chemical_formula_weight         1585.87
_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                102.9710(10)
_cell_angle_beta                 99.7840(10)
_cell_angle_gamma                118.8160(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2853(8)
_cell_length_b                   13.4469(8)
_cell_length_c                   16.6010(10)
_cell_measurement_reflns_used    4990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.184
_cell_volume                     2394.1(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13110
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0716
_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)+(0.1400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                6143
_reflns_number_total             9269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011154_si_001.cif
_cod_data_source_block           hy10m
_cod_original_cell_volume        2394.1(2)
_cod_database_code               4316778
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
Li Li 0.5849(3) 0.5386(3) 0.5659(2) 0.0464(8) Uani 1 1 d . . .
O1 O 0.56062(12) 0.47294(13) 0.44389(9) 0.0421(3) Uani 1 1 d . . .
O2 O 0.61011(12) 0.42007(12) 0.60359(8) 0.0416(3) Uani 1 1 d . . .
O3 O 0.75297(14) 0.68296(14) 0.65689(9) 0.0522(4) Uani 1 1 d . . .
H2A H 0.7869 0.7549 0.6625 0.078 Uiso 1 1 calc R . .
C1 C 0.62478(17) 0.42712(17) 0.42242(12) 0.0369(4) Uani 1 1 d . . .
C2 C 0.68691(18) 0.45565(18) 0.36056(12) 0.0407(5) Uani 1 1 d . . .
C3 C 0.75267(19) 0.4032(2) 0.34296(14) 0.0483(5) Uani 1 1 d . . .
H3A H 0.7928 0.4216 0.3025 0.058 Uiso 1 1 calc R . .
C4 C 0.7628(2) 0.3254(2) 0.38143(14) 0.0474(5) Uani 1 1 d . . .
C5 C 0.70326(19) 0.29977(19) 0.44198(13) 0.0453(5) Uani 1 1 d . . .
H5A H 0.7085 0.2485 0.4695 0.054 Uiso 1 1 calc R . .
C6 C 0.63595(18) 0.34913(17) 0.46254(12) 0.0399(5) Uani 1 1 d . . .
C7 C 0.56825(19) 0.31656(18) 0.52615(13) 0.0433(5) Uani 1 1 d . . .
H7A H 0.4825 0.2800 0.4969 0.052 Uiso 1 1 calc R . .
H7B H 0.5773 0.2565 0.5438 0.052 Uiso 1 1 calc R . .
C8 C 0.73110(19) 0.4687(2) 0.65795(13) 0.0454(5) Uani 1 1 d . . .
H8A H 0.7885 0.5031 0.6278 0.055 Uiso 1 1 calc R . .
H8B H 0.7370 0.4049 0.6717 0.055 Uiso 1 1 calc R . .
C9 C 0.75958(18) 0.56524(18) 0.74044(13) 0.0420(5) Uani 1 1 d . . .
C10 C 0.7737(2) 0.5468(2) 0.81930(14) 0.0507(5) Uani 1 1 d . . .
H10A H 0.7662 0.4747 0.8205 0.061 Uiso 1 1 calc R . .
C11 C 0.7989(2) 0.6338(2) 0.89693(14) 0.0557(6) Uani 1 1 d . . .
C12 C 0.8075(2) 0.7385(2) 0.89235(15) 0.0541(6) Uani 1 1 d . . .
H12A H 0.8239 0.7969 0.9438 0.065 Uiso 1 1 calc R . .
C13 C 0.79287(19) 0.76199(19) 0.81483(14) 0.0472(5) Uani 1 1 d . . .
C14 C 0.77039(18) 0.67275(18) 0.73898(13) 0.0418(5) Uani 1 1 d . . .
C15 C 0.6739(2) 0.5351(2) 0.31257(14) 0.0467(5) Uani 1 1 d . . .
C16 C 0.5426(2) 0.4667(3) 0.25234(16) 0.0664(7) Uani 1 1 d . . .
H16A H 0.4888 0.4463 0.2863 0.100 Uiso 1 1 calc R . .
H16B H 0.5241 0.3937 0.2097 0.100 Uiso 1 1 calc R . .
H16C H 0.5326 0.5170 0.2232 0.100 Uiso 1 1 calc R . .
C17 C 0.7560(3) 0.5641(3) 0.25414(19) 0.0713(8) Uani 1 1 d . . .
H17A H 0.8395 0.6074 0.2899 0.107 Uiso 1 1 calc R . .
H17B H 0.7440 0.6132 0.2245 0.107 Uiso 1 1 calc R . .
H17C H 0.7352 0.4898 0.2118 0.107 Uiso 1 1 calc R . .
C18 C 0.7142(2) 0.65959(19) 0.37719(14) 0.0475(5) Uani 1 1 d . . .
C19 C 0.6569(2) 0.7196(2) 0.36433(19) 0.0619(6) Uani 1 1 d . . .
H19A H 0.5855 0.6807 0.3175 0.074 Uiso 1 1 calc R . .
C20 C 0.7027(3) 0.8369(3) 0.4194(3) 0.0823(10) Uani 1 1 d . . .
H20A H 0.6625 0.8758 0.4090 0.099 Uiso 1 1 calc R . .
C21 C 0.8070(4) 0.8950(3) 0.4889(2) 0.0895(10) Uani 1 1 d . . .
H21A H 0.8381 0.9734 0.5261 0.107 Uiso 1 1 calc R . .
C22 C 0.8642(3) 0.8379(3) 0.5030(2) 0.0931(10) Uani 1 1 d . . .
H22A H 0.9352 0.8775 0.5502 0.112 Uiso 1 1 calc R . .
C23 C 0.8196(3) 0.7215(2) 0.44878(18) 0.0702(7) Uani 1 1 d . . .
H23A H 0.8607 0.6839 0.4603 0.084 Uiso 1 1 calc R . .
C24 C 0.8384(2) 0.2725(2) 0.35568(17) 0.0593(6) Uani 1 1 d . . .
C25 C 0.8198(3) 0.1709(3) 0.3901(2) 0.0830(9) Uani 1 1 d . . .
H25A H 0.8694 0.1420 0.3736 0.125 Uiso 1 1 calc R . .
H25B H 0.7359 0.1054 0.3657 0.125 Uiso 1 1 calc R . .
H25C H 0.8423 0.2012 0.4527 0.125 Uiso 1 1 calc R . .
C26 C 0.9742(3) 0.3754(3) 0.3962(3) 0.1044(13) Uani 1 1 d . . .
H26A H 1.0228 0.3440 0.3817 0.157 Uiso 1 1 calc R . .
H26B H 0.9950 0.4070 0.4586 0.157 Uiso 1 1 calc R . .
H26C H 0.9893 0.4391 0.3735 0.157 Uiso 1 1 calc R . .
C27 C 0.7987(3) 0.2192(2) 0.25612(17) 0.0600(6) Uani 1 1 d . . .
C28 C 0.8782(4) 0.2486(4) 0.2087(3) 0.1020(12) Uani 1 1 d . . .
H28A H 0.9604 0.3071 0.2371 0.122 Uiso 1 1 calc R . .
C29 C 0.8351(7) 0.1905(7) 0.1184(4) 0.163(3) Uani 1 1 d . . .
H29A H 0.8896 0.2097 0.0873 0.195 Uiso 1 1 calc R . .
C30 C 0.7167(9) 0.1075(8) 0.0753(3) 0.179(4) Uani 1 1 d . . .
H30A H 0.6905 0.0708 0.0148 0.215 Uiso 1 1 calc R . .
C31 C 0.6338(5) 0.0759(4) 0.1187(3) 0.1302(17) Uani 1 1 d . . .
H31A H 0.5518 0.0177 0.0890 0.156 Uiso 1 1 calc R . .
C32 C 0.6766(3) 0.1342(3) 0.2093(2) 0.0858(9) Uani 1 1 d . . .
H32A H 0.6210 0.1152 0.2395 0.103 Uiso 1 1 calc R . .
C33 C 0.8193(3) 0.6098(3) 0.98271(16) 0.0717(8) Uani 1 1 d . . .
C34 C 0.8348(4) 0.7082(3) 1.06014(18) 0.1106(14) Uani 1 1 d . . .
H34A H 0.7623 0.7097 1.0502 0.166 Uiso 1 1 calc R . .
H34B H 0.9025 0.7857 1.0664 0.166 Uiso 1 1 calc R . .
H34C H 0.8493 0.6911 1.1125 0.166 Uiso 1 1 calc R . .
C35 C 0.9373(3) 0.6108(5) 1.0012(3) 0.1228(16) Uani 1 1 d . . .
H35A H 1.0038 0.6881 1.0059 0.184 Uiso 1 1 calc R . .
H35B H 0.9291 0.5479 0.9542 0.184 Uiso 1 1 calc R . .
H35C H 0.9527 0.5969 1.0549 0.184 Uiso 1 1 calc R . .
C36 C 0.7099(3) 0.4873(2) 0.97483(16) 0.0654(7) Uani 1 1 d . . .
C37 C 0.7213(5) 0.4110(4) 1.0125(3) 0.1139(13) Uani 1 1 d . . .
H37A H 0.7983 0.4303 1.0415 0.137 Uiso 1 1 calc R . .
C38 C 0.6174(7) 0.3031(5) 1.0080(4) 0.153(2) Uani 1 1 d . . .
H38A H 0.6255 0.2519 1.0342 0.184 Uiso 1 1 calc R . .
C39 C 0.5042(7) 0.2751(5) 0.9643(4) 0.149(2) Uani 1 1 d . . .
H39A H 0.4353 0.2047 0.9612 0.179 Uiso 1 1 calc R . .
C40 C 0.4924(5) 0.3475(4) 0.9264(3) 0.1375(17) Uani 1 1 d . . .
H40A H 0.4157 0.3268 0.8954 0.165 Uiso 1 1 calc R . .
C41 C 0.5948(3) 0.4540(3) 0.9333(2) 0.1005(12) Uani 1 1 d . . .
H41A H 0.5847 0.5054 0.9085 0.121 Uiso 1 1 calc R . .
C42 C 0.8020(2) 0.8798(2) 0.81170(17) 0.0562(6) Uani 1 1 d . . .
C43 C 0.8312(3) 0.9659(3) 0.9034(2) 0.0812(9) Uani 1 1 d . . .
H43A H 0.8366 1.0382 0.8991 0.122 Uiso 1 1 calc R . .
H43B H 0.9072 0.9869 0.9411 0.122 Uiso 1 1 calc R . .
H43C H 0.7679 0.9260 0.9271 0.122 Uiso 1 1 calc R . .
C44 C 0.6789(3) 0.8485(3) 0.7541(3) 0.0876(10) Uani 1 1 d . . .
H44A H 0.6579 0.7947 0.6963 0.131 Uiso 1 1 calc R . .
H44B H 0.6853 0.9216 0.7509 0.131 Uiso 1 1 calc R . .
H44C H 0.6171 0.8095 0.7792 0.131 Uiso 1 1 calc R . .
C45 C 0.9092(2) 0.95037(19) 0.78024(15) 0.0515(6) Uani 1 1 d . . .
C46 C 0.9089(3) 1.0212(2) 0.73088(19) 0.0793(9) Uani 1 1 d . . .
H46A H 0.8393 1.0220 0.7123 0.095 Uiso 1 1 calc R . .
C47 C 1.0082(4) 1.0893(3) 0.7091(2) 0.1017(13) Uani 1 1 d . . .
H47A H 1.0057 1.1367 0.6767 0.122 Uiso 1 1 calc R . .
C48 C 1.1116(4) 1.0890(3) 0.7343(3) 0.1038(14) Uani 1 1 d . . .
H48A H 1.1786 1.1350 0.7185 0.125 Uiso 1 1 calc R . .
C49 C 1.1152(3) 1.0209(3) 0.7826(3) 0.0919(11) Uani 1 1 d . . .
H49A H 1.1849 1.0195 0.7997 0.110 Uiso 1 1 calc R . .
C50 C 1.0142(2) 0.9524(2) 0.8068(2) 0.0686(7) Uani 1 1 d . . .
H50A H 1.0182 0.9078 0.8412 0.082 Uiso 1 1 calc R . .
C51 C 0.9100(8) 1.3371(8) 0.7460(5) 0.198(3) Uiso 1 1 d . . .
C52 C 0.8012(7) 1.2413(6) 0.7153(5) 0.0870(18) Uiso 0.50 1 d P . .
C52' C 0.6631(13) 1.1045(12) 0.6497(10) 0.146(4) Uiso 0.50 1 d P . .
C53 C 0.7491(6) 1.1530(6) 0.6234(4) 0.1450(18) Uiso 1 1 d . . .
C54 C 0.6410(11) 1.0569(12) 0.5971(9) 0.140(4) Uiso 0.50 1 d P . .
C54' C 0.8001(10) 1.2655(9) 0.7830(6) 0.115(3) Uiso 0.50 1 d P . .
C55 C 0.5755(10) 1.0491(10) 0.6570(7) 0.240(4) Uiso 1 1 d . . .
C56 C 0.6104(13) 1.1279(12) 0.7529(9) 0.162(4) Uiso 0.50 1 d P . .
C56' C 0.8517(11) 1.2398(11) 0.6538(8) 0.142(3) Uiso 0.50 1 d P . .
C57 C 0.7129(8) 1.1999(7) 0.7610(5) 0.169(2) Uiso 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'
O O 0.0106 0.0060 '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'
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 Li O1 98.71(16) 2_666 . ?
O1 Li O2 119.2(2) 2_666 . ?
O1 Li O2 97.93(16) . . ?
O1 Li O3 124.89(19) 2_666 . ?
O1 Li O3 123.31(18) . . ?
O2 Li O3 90.75(15) . . ?
O1 Li Li 50.78(13) 2_666 2_666 ?
O1 Li Li 47.93(12) . 2_666 ?
O2 Li Li 118.4(2) . 2_666 ?
O3 Li Li 149.3(3) . 2_666 ?
C1 O1 Li 151.46(17) . 2_666 ?
C1 O1 Li 117.75(16) . . ?
Li O1 Li 81.29(16) 2_666 . ?
C8 O2 C7 112.72(15) . . ?
C8 O2 Li 114.93(16) . . ?
C7 O2 Li 108.05(15) . . ?
C14 O3 Li 112.52(15) . . ?
C14 O3 H2A 109.5 . . ?
Li O3 H2A 127.3 . . ?
O1 C1 C6 119.94(16) . . ?
O1 C1 C2 122.28(18) . . ?
C6 C1 C2 117.77(17) . . ?
C3 C2 C1 117.75(19) . . ?
C3 C2 C15 122.17(18) . . ?
C1 C2 C15 119.99(17) . . ?
C4 C3 C2 124.71(19) . . ?
C4 C3 H3A 117.6 . . ?
C2 C3 H3A 117.6 . . ?
C5 C4 C3 116.85(18) . . ?
C5 C4 C24 123.6(2) . . ?
C3 C4 C24 119.57(19) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 121.56(18) . . ?
C5 C6 C7 120.50(19) . . ?
C1 C6 C7 117.90(17) . . ?
O2 C7 C6 113.23(16) . . ?
O2 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
O2 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O2 C8 C9 108.18(15) . . ?
O2 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C14 119.08(19) . . ?
C10 C9 C8 119.87(19) . . ?
C14 C9 C8 121.04(18) . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 C33 123.8(2) . . ?
C10 C11 C33 118.6(2) . . ?
C11 C12 C13 123.7(2) . . ?
C11 C12 H12A 118.1 . . ?
C13 C12 H12A 118.1 . . ?
C12 C13 C14 116.4(2) . . ?
C12 C13 C42 122.5(2) . . ?
C14 C13 C42 121.1(2) . . ?
C9 C14 O3 115.28(18) . . ?
C9 C14 C13 121.78(19) . . ?
O3 C14 C13 122.90(19) . . ?
C2 C15 C16 108.69(18) . . ?
C2 C15 C18 111.26(17) . . ?
C16 C15 C18 112.42(19) . . ?
C2 C15 C17 112.21(19) . . ?
C16 C15 C17 107.0(2) . . ?
C18 C15 C17 105.16(18) . . ?
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 116.7(2) . . ?
C19 C18 C15 123.3(2) . . ?
C23 C18 C15 119.8(2) . . ?
C18 C19 C20 121.8(3) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 H23A 119.5 . . ?
C18 C23 H23A 119.5 . . ?
C25 C24 C27 107.5(2) . . ?
C25 C24 C26 107.7(3) . . ?
C27 C24 C26 112.2(2) . . ?
C25 C24 C4 112.4(2) . . ?
C27 C24 C4 108.9(2) . . ?
C26 C24 C4 108.2(2) . . ?
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 117.0(3) . . ?
C28 C27 C24 123.7(3) . . ?
C32 C27 C24 119.2(2) . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C30 C31 C32 117.7(5) . . ?
C30 C31 H31A 121.2 . . ?
C32 C31 H31A 121.2 . . ?
C27 C32 C31 122.8(4) . . ?
C27 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C34 C33 C11 112.0(3) . . ?
C34 C33 C35 107.7(3) . . ?
C11 C33 C35 107.8(2) . . ?
C34 C33 C36 107.9(2) . . ?
C11 C33 C36 110.1(2) . . ?
C35 C33 C36 111.3(3) . . ?
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 116.9(3) . . ?
C41 C36 C33 120.0(3) . . ?
C37 C36 C33 123.0(3) . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 119.5(5) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C36 C41 C40 123.2(4) . . ?
C36 C41 H41A 118.4 . . ?
C40 C41 H41A 118.4 . . ?
C45 C42 C13 109.16(19) . . ?
C45 C42 C43 105.6(2) . . ?
C13 C42 C43 111.7(2) . . ?
C45 C42 C44 113.6(2) . . ?
C13 C42 C44 109.5(2) . . ?
C43 C42 C44 107.3(2) . . ?
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 . . ?
C50 C45 C46 117.3(3) . . ?
C50 C45 C42 119.8(2) . . ?
C46 C45 C42 122.7(2) . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C48 120.9(3) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C45 C50 C49 121.0(3) . . ?
C45 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C52 C51 C56' 54.4(6) . . ?
C52 C51 C54' 42.5(5) . . ?
C56' C51 C54' 96.4(7) . . ?
C51 C52 C57 127.6(8) . . ?
C51 C52 C53 122.5(7) . . ?
C57 C52 C53 109.9(6) . . ?
C51 C52 C52' 165.7(9) . . ?
C57 C52 C52' 66.7(6) . . ?
C53 C52 C52' 43.2(5) . . ?
C55 C52' C53 166.7(17) . . ?
C55 C52' C52 136.0(15) . . ?
C53 C52' C52 56.9(7) . . ?
C55 C52' C57 87.6(12) . . ?
C53 C52' C57 105.4(10) . . ?
C52 C52' C57 48.5(5) . . ?
C56' C53 C52' 136.7(11) . . ?
C56' C53 C54 174.6(10) . . ?
C52' C53 C54 39.9(7) . . ?
C56' C53 C52 57.0(6) . . ?
C52' C53 C52 79.9(8) . . ?
C54 C53 C52 119.7(8) . . ?
C53 C54 C55 115.6(12) . . ?
C57 C54' C51 139.9(11) . . ?
C52' C55 C54 37.3(9) . . ?
C52' C55 C56 95.7(13) . . ?
C54 C55 C56 132.9(12) . . ?
C57 C56 C55 96.4(11) . . ?
C53 C56' C51 126.0(10) . . ?
C54' C57 C56 166.1(13) . . ?
C54' C57 C52 49.1(7) . . ?
C56 C57 C52 144.8(10) . . ?
C54' C57 C52' 113.2(10) . . ?
C56 C57 C52' 80.3(9) . . ?
C52 C57 C52' 64.8(6) . . ?
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
Li O1 1.839(4) 2_666 ?
Li O1 1.919(4) . ?
Li O2 1.984(4) . ?
Li O3 2.096(4) . ?
Li Li 2.449(7) 2_666 ?
O1 C1 1.321(2) . ?
O1 Li 1.839(4) 2_666 ?
O2 C8 1.433(2) . ?
O2 C7 1.451(2) . ?
O3 C14 1.392(2) . ?
O3 H2A 0.8200 . ?
C1 C6 1.413(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.391(3) . ?
C2 C15 1.524(3) . ?
C3 C4 1.388(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(3) . ?
C4 C24 1.547(3) . ?
C5 C6 1.390(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.505(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.502(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.385(3) . ?
C9 C14 1.389(3) . ?
C10 C11 1.393(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(3) . ?
C11 C33 1.538(3) . ?
C12 C13 1.396(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.401(3) . ?
C13 C42 1.543(3) . ?
C15 C16 1.528(3) . ?
C15 C18 1.540(3) . ?
C15 C17 1.550(3) . ?
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 1.375(3) . ?
C18 C23 1.391(4) . ?
C19 C20 1.390(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.344(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.526(4) . ?
C24 C27 1.527(4) . ?
C24 C26 1.545(4) . ?
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 1.383(4) . ?
C27 C32 1.388(4) . ?
C28 C29 1.391(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.342(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.368(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.396(5) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.526(4) . ?
C33 C35 1.539(5) . ?
C33 C36 1.541(4) . ?
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 1.362(5) . ?
C36 C37 1.369(4) . ?
C37 C38 1.415(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.374(8) . ?
C38 H38A 0.9300 . ?
C39 C40 1.325(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.382(5) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C45 1.540(3) . ?
C42 C43 1.544(4) . ?
C42 C44 1.546(4) . ?
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 C50 1.374(4) . ?
C45 C46 1.389(4) . ?
C46 C47 1.363(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.368(6) . ?
C47 H47A 0.9300 . ?
C48 C49 1.359(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.403(4) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.291(10) . ?
C51 C56' 1.542(13) . ?
C51 C54' 1.627(13) . ?
C52 C57 1.459(10) . ?
C52 C53 1.500(9) . ?
C52 C52' 1.762(16) . ?
C52' C55 1.085(14) . ?
C52' C53 1.226(14) . ?
C52' C57 1.789(15) . ?
C53 C56' 1.201(12) . ?
C53 C54 1.291(13) . ?
C54 C55 1.419(15) . ?
C54' C57 0.991(10) . ?
C55 C56 1.545(15) . ?
C56 C57 1.190(13) . ?
