#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006246.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_7006246
loop_
_publ_author_name
'Huang, Chi-An'
'Chen, Chi-Tien'
_publ_section_title
;
 Lithium complexes supported by amine bis-phenolate ligands as
 efficient catalysts for ring-opening polymerization of L-lactide.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5561
_journal_page_last               5566
_journal_paper_doi               10.1039/b711100b
_journal_year                    2007
_chemical_formula_sum            'C70 H114 Li2 N2 O7'
_chemical_formula_weight         1109.51
_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                99.985(2)
_cell_angle_beta                 106.680(2)
_cell_angle_gamma                108.834(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7520(10)
_cell_length_b                   13.8559(13)
_cell_length_c                   14.0999(12)
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.45
_cell_volume                     1820.6(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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10349
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0642
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                4093
_reflns_number_total             7020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711100b.txt
_cod_data_source_block           compound_5_EEt2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               7006246
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
Li1 Li 0.0395(4) 0.6081(3) 0.4182(3) 0.0527(8) Uani 1 1 d . B .
O1 O -0.00552(14) 0.65264(11) 0.53691(10) 0.0481(4) Uani 1 1 d . B .
O2 O 0.00573(13) 0.46456(11) 0.34866(10) 0.0476(4) Uani 1 1 d . . .
O3 O 0.0908(2) 0.71804(14) 0.34112(13) 0.0730(5) Uani 1 1 d . . .
O4 O -0.034(4) -0.008(4) -0.024(2) 0.58(3) Uani 0.50 1 d P . .
N N 0.25500(17) 0.66278(13) 0.49193(12) 0.0471(4) Uani 1 1 d . . .
C1 C 0.0796(2) 0.75718(15) 0.59033(14) 0.0449(5) Uani 1 1 d . . .
C2 C 0.0258(2) 0.83525(17) 0.60868(16) 0.0509(5) Uani 1 1 d . . .
C3 C 0.1229(2) 0.93761(18) 0.67112(17) 0.0563(6) Uani 1 1 d . . .
H3A H 0.0880 0.9897 0.6843 0.068 Uiso 1 1 calc R B .
C4 C 0.2670(2) 0.96628(17) 0.71443(17) 0.0554(6) Uani 1 1 d . . .
C5 C 0.3170(2) 0.88835(18) 0.68896(16) 0.0548(5) Uani 1 1 d . . .
H5A H 0.4139 0.9059 0.7138 0.066 Uiso 1 1 calc R B .
C6 C 0.2272(2) 0.78587(16) 0.62807(15) 0.0478(5) Uani 1 1 d . B .
C7 C 0.2860(2) 0.70379(17) 0.60354(16) 0.0517(5) Uani 1 1 d . B .
H7A H 0.3876 0.7352 0.6401 0.062 Uiso 1 1 calc R . .
H7B H 0.2470 0.6446 0.6288 0.062 Uiso 1 1 calc R . .
C8 C 0.2935(2) 0.57022(17) 0.47281(15) 0.0503(5) Uani 1 1 d . . .
H8A H 0.2525 0.5204 0.5068 0.060 Uiso 1 1 calc R . .
H8B H 0.3954 0.5942 0.5033 0.060 Uiso 1 1 calc R . .
C9 C 0.2443(2) 0.51333(16) 0.35936(15) 0.0466(5) Uani 1 1 d . . .
C10 C 0.3415(2) 0.50808(17) 0.31450(16) 0.0506(5) Uani 1 1 d . . .
H10A H 0.4373 0.5408 0.3552 0.061 Uiso 1 1 calc R . .
C11 C 0.3006(2) 0.45556(17) 0.21069(16) 0.0495(5) Uani 1 1 d . . .
C12 C 0.1575(2) 0.41313(18) 0.15260(16) 0.0510(5) Uani 1 1 d . . .
H12A H 0.1284 0.3802 0.0821 0.061 Uiso 1 1 calc R . .
C13 C 0.0540(2) 0.41638(16) 0.19264(15) 0.0475(5) Uani 1 1 d . . .
C14 C 0.0986(2) 0.46354(16) 0.29929(15) 0.0434(5) Uani 1 1 d . B .
C15 C 0.3208(3) 0.7455(2) 0.44860(19) 0.0646(6) Uani 1 1 d . B .
H15A H 0.4076 0.7410 0.4453 0.078 Uiso 1 1 calc R A 1
H15B H 0.3452 0.8150 0.4947 0.078 Uiso 1 1 calc R A 1
C16 C 0.2264(7) 0.7363(6) 0.3415(6) 0.0892(18) Uani 0.50 1 d P B 1
H16A H 0.236(8) 0.820(7) 0.327(5) 0.107 Uiso 0.50 1 d P C 1
H16B H 0.200(6) 0.660(5) 0.275(5) 0.107 Uiso 0.50 1 d P D 1
C16' C 0.2314(6) 0.8012(4) 0.4069(4) 0.0572(12) Uani 0.50 1 d P B 2
H16C H 0.225(5) 0.842(4) 0.457(4) 0.069 Uiso 0.50 1 d P E 2
H16D H 0.274(6) 0.850(5) 0.367(4) 0.069 Uiso 0.50 1 d P F 2
C17 C 0.0065(5) 0.7485(4) 0.2649(3) 0.1401(16) Uani 1 1 d . B .
H17A H 0.0664 0.8033 0.2456 0.210 Uiso 1 1 calc R . .
H17B H -0.0521 0.7751 0.2923 0.210 Uiso 1 1 calc R . .
H17C H -0.0520 0.6878 0.2051 0.210 Uiso 1 1 calc R . .
C18 C 0.3705(3) 1.07692(19) 0.7878(2) 0.0704(7) Uani 1 1 d . . .
C19 C 0.4468(4) 1.0640(3) 0.8923(2) 0.1153(12) Uani 1 1 d . B .
H19A H 0.3787 1.0324 0.9213 0.173 Uiso 1 1 calc R . .
H19B H 0.5130 1.1327 0.9389 0.173 Uiso 1 1 calc R . .
H19C H 0.4962 1.0189 0.8820 0.173 Uiso 1 1 calc R . .
C20 C 0.2952(4) 1.1514(2) 0.8078(3) 0.1007(10) Uani 1 1 d . B .
H20A H 0.2278 1.1203 0.8375 0.151 Uiso 1 1 calc R . .
H20B H 0.2473 1.1610 0.7436 0.151 Uiso 1 1 calc R . .
H20C H 0.3636 1.2192 0.8549 0.151 Uiso 1 1 calc R . .
C21 C 0.4768(3) 1.1296(2) 0.7408(3) 0.1024(11) Uani 1 1 d . B .
H21A H 0.4274 1.1381 0.6763 0.154 Uiso 1 1 calc R . .
H21B H 0.5269 1.0855 0.7288 0.154 Uiso 1 1 calc R . .
H21C H 0.5426 1.1983 0.7877 0.154 Uiso 1 1 calc R . .
C22 C -0.1332(3) 0.81168(19) 0.56710(19) 0.0630(6) Uani 1 1 d . . .
C23 C -0.2048(3) 0.7464(3) 0.6251(4) 0.1175(13) Uani 1 1 d . B .
H23A H -0.2659 0.6760 0.5796 0.176 Uiso 1 1 calc R . .
H23B H -0.2594 0.7795 0.6505 0.176 Uiso 1 1 calc R . .
H23C H -0.1348 0.7418 0.6823 0.176 Uiso 1 1 calc R . .
C24 C -0.1620(3) 0.9128(2) 0.5762(3) 0.0971(10) Uani 1 1 d . B .
H24A H -0.1423 0.9438 0.5235 0.146 Uiso 1 1 calc R . .
H24B H -0.1025 0.9627 0.6432 0.146 Uiso 1 1 calc R . .
H24C H -0.2593 0.8957 0.5674 0.146 Uiso 1 1 calc R . .
C25 C -0.1989(4) 0.7527(4) 0.4508(3) 0.1406(18) Uani 1 1 d . B .
H25A H -0.1468 0.7926 0.4155 0.211 Uiso 1 1 calc R . .
H25B H -0.2954 0.7451 0.4240 0.211 Uiso 1 1 calc R . .
H25C H -0.1955 0.6833 0.4400 0.211 Uiso 1 1 calc R . .
C26 C 0.4102(2) 0.4461(2) 0.16466(18) 0.0577(6) Uani 1 1 d . B .
C27 C 0.5000(14) 0.3906(9) 0.2284(8) 0.059(3) Uani 0.30 1 d P B 1
H27A H 0.4374 0.3228 0.2278 0.088 Uiso 0.30 1 calc PR B 1
H27B H 0.5518 0.4354 0.2985 0.088 Uiso 0.30 1 calc PR B 1
H27C H 0.5649 0.3802 0.1970 0.088 Uiso 0.30 1 calc PR B 1
C28 C 0.5092(13) 0.5473(9) 0.1773(11) 0.228(7) Uani 0.70 1 d P B 1
H28A H 0.5982 0.5601 0.2288 0.342 Uiso 0.70 1 calc PR B 1
H28B H 0.4762 0.6008 0.1991 0.342 Uiso 0.70 1 calc PR B 1
H28C H 0.5208 0.5503 0.1127 0.342 Uiso 0.70 1 calc PR B 1
C29 C 0.3451(12) 0.3882(11) 0.0552(8) 0.219(6) Uani 0.70 1 d P B 1
H29A H 0.2976 0.3137 0.0466 0.329 Uiso 0.70 1 calc PR B 1
H29B H 0.4167 0.3979 0.0256 0.329 Uiso 0.70 1 calc PR B 1
H29C H 0.2781 0.4148 0.0211 0.329 Uiso 0.70 1 calc PR B 1
C27' C 0.4878(17) 0.3977(15) 0.2203(11) 0.295(10) Uani 0.70 1 d P B 2
H27D H 0.4247 0.3309 0.2213 0.442 Uiso 0.70 1 calc PR B 2
H27E H 0.5415 0.4434 0.2899 0.442 Uiso 0.70 1 calc PR B 2
H27F H 0.5509 0.3853 0.1880 0.442 Uiso 0.70 1 calc PR B 2
C28' C 0.5062(12) 0.5633(10) 0.1666(7) 0.049(3) Uani 0.30 1 d P B 2
H28D H 0.5421 0.6112 0.2351 0.074 Uiso 0.30 1 calc PR B 2
H28E H 0.4501 0.5883 0.1187 0.074 Uiso 0.30 1 calc PR B 2
H28F H 0.5837 0.5603 0.1471 0.074 Uiso 0.30 1 calc PR B 2
C29' C 0.3458(11) 0.3761(6) 0.0484(6) 0.0349(19) Uani 0.30 1 d P B 2
H29D H 0.3013 0.3024 0.0442 0.052 Uiso 0.30 1 calc PR B 2
H29E H 0.4197 0.3849 0.0213 0.052 Uiso 0.30 1 calc PR B 2
H29F H 0.2770 0.3982 0.0087 0.052 Uiso 0.30 1 calc PR B 2
C30 C -0.1036(2) 0.3661(2) 0.12103(17) 0.0622(6) Uani 1 1 d . B .
C31 C -0.1238(3) 0.3317(3) 0.00660(19) 0.0871(9) Uani 1 1 d . . .
H31A H -0.0874 0.2778 -0.0050 0.131 Uiso 1 1 calc R B .
H31B H -0.0741 0.3922 -0.0118 0.131 Uiso 1 1 calc R . .
H31C H -0.2226 0.3036 -0.0352 0.131 Uiso 1 1 calc R . .
C32 C -0.1831(3) 0.2716(3) 0.1493(2) 0.1074(12) Uani 1 1 d . . .
H32A H -0.1432 0.2192 0.1425 0.161 Uiso 1 1 calc R B .
H32B H -0.2806 0.2412 0.1039 0.161 Uiso 1 1 calc R . .
H32C H -0.1765 0.2941 0.2196 0.161 Uiso 1 1 calc R . .
C33 C -0.1668(3) 0.4519(3) 0.1313(3) 0.1032(11) Uani 1 1 d . . .
H33A H -0.2649 0.4214 0.0871 0.155 Uiso 1 1 calc R B .
H33B H -0.1167 0.5109 0.1112 0.155 Uiso 1 1 calc R . .
H33C H -0.1579 0.4765 0.2018 0.155 Uiso 1 1 calc R . .
H1 H 0.014(3) 0.409(2) 0.405(2) 0.086(8) Uiso 1 1 d . . .
C34 C -0.109(3) -0.012(3) -0.073(2) 0.58(3) Uani 1 1 d . . .
H34A H -0.0652 -0.0122 -0.1240 0.691 Uiso 1 1 calc R . .
H34B H -0.0885 0.0635 -0.0458 0.691 Uiso 1 1 calc R . .
C35 C -0.224(3) -0.028(2) -0.1371(18) 0.503(16) Uani 1 1 d . . .
H35A H -0.2124 0.0256 -0.1726 0.755 Uiso 1 1 calc R . .
H35B H -0.2885 -0.0254 -0.1031 0.755 Uiso 1 1 calc R . .
H35C H -0.2598 -0.0971 -0.1861 0.755 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'
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
O2 Li1 O1 126.6(2) . . ?
O2 Li1 O3 115.68(18) . . ?
O1 Li1 O3 116.49(18) . . ?
O2 Li1 N 97.90(16) . . ?
O1 Li1 N 98.08(16) . . ?
O3 Li1 N 83.78(15) . . ?
O2 Li1 C1 150.50(18) . . ?
O1 Li1 C1 28.07(8) . . ?
O3 Li1 C1 93.43(14) . . ?
N Li1 C1 79.70(13) . . ?
O2 Li1 C14 27.90(7) . . ?
O1 Li1 C14 149.95(18) . . ?
O3 Li1 C14 93.12(14) . . ?
N Li1 C14 79.14(12) . . ?
C1 Li1 C14 157.02(16) . . ?
C1 O1 Li1 110.41(15) . . ?
C14 O2 Li1 111.15(15) . . ?
C14 O2 H1 108.0(12) . . ?
Li1 O2 H1 113.7(13) . . ?
C17 O3 C16' 115.5(3) . . ?
C17 O3 Li1 131.9(2) . . ?
C16' O3 Li1 107.9(2) . . ?
O4 O4 C34 166(10) 2 . ?
O4 O4 C34 7(6) 2 2 ?
C34 O4 C34 174(5) . 2 ?
C15 N C8 112.49(16) . . ?
C15 N C7 112.84(17) . . ?
C8 N C7 109.81(15) . . ?
C15 N Li1 107.55(17) . . ?
C8 N Li1 107.00(16) . . ?
C7 N Li1 106.80(15) . . ?
O1 C1 C2 122.64(18) . . ?
O1 C1 C6 117.78(17) . . ?
C2 C1 C6 119.58(19) . . ?
O1 C1 Li1 41.52(11) . . ?
C2 C1 Li1 134.38(16) . . ?
C6 C1 Li1 92.28(14) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 C22 119.72(19) . . ?
C1 C2 C22 122.95(19) . . ?
C4 C3 C2 124.3(2) . . ?
C4 C3 H3A 117.8 . . ?
C2 C3 H3A 117.8 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C18 123.5(2) . . ?
C5 C4 C18 119.9(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 119.94(19) . . ?
C5 C6 C7 120.18(19) . . ?
C1 C6 C7 119.86(18) . . ?
N C7 C6 113.38(17) . . ?
N C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N C8 C9 112.93(16) . . ?
N C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 119.93(18) . . ?
C10 C9 C8 120.18(18) . . ?
C14 C9 C8 119.88(17) . . ?
C9 C10 C11 122.02(19) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C12 C11 C10 116.56(18) . . ?
C12 C11 C26 122.66(19) . . ?
C10 C11 C26 120.78(19) . . ?
C11 C12 C13 124.32(19) . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12A 117.8 . . ?
C12 C13 C14 117.39(18) . . ?
C12 C13 C30 120.30(18) . . ?
C14 C13 C30 122.28(17) . . ?
O2 C14 C13 122.63(17) . . ?
O2 C14 C9 117.89(17) . . ?
C13 C14 C9 119.49(17) . . ?
O2 C14 Li1 40.94(11) . . ?
C13 C14 Li1 134.33(15) . . ?
C9 C14 Li1 92.35(14) . . ?
N C15 C16' 114.3(3) . . ?
N C15 C16 113.3(3) . . ?
C16' C15 C16 45.1(4) . . ?
N C15 H15A 108.9 . . ?
C16' C15 H15A 135.8 . . ?
C16 C15 H15A 108.9 . . ?
N C15 H15B 108.9 . . ?
C16' C15 H15B 66.3 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 114(3) . . ?
C15 C16 H16B 116(3) . . ?
H16A C16 H16B 123(5) . . ?
C15 C16 H16D 90(2) . . ?
H16A C16 H16D 23(4) . . ?
H16B C16 H16D 143(4) . . ?
O3 C16' C15 106.7(4) . . ?
O3 C16' H16A 85(4) . . ?
C15 C16' H16A 115(4) . . ?
O3 C16' H16C 110(3) . . ?
C15 C16' H16C 109(3) . . ?
H16A C16' H16C 127(5) . . ?
O3 C16' H16D 112(3) . . ?
C15 C16' H16D 112(3) . . ?
H16A C16' H16D 29(4) . . ?
H16C C16' H16D 107(5) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C4 109.8(2) . . ?
C21 C18 C19 110.7(3) . . ?
C4 C18 C19 108.5(2) . . ?
C21 C18 C20 107.6(2) . . ?
C4 C18 C20 112.2(2) . . ?
C19 C18 C20 108.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.1(2) . . ?
C23 C22 C25 110.5(3) . . ?
C24 C22 C25 104.9(2) . . ?
C23 C22 C2 109.7(2) . . ?
C24 C22 C2 112.5(2) . . ?
C25 C22 C2 110.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27' C26 C28 105.2(10) . . ?
C27' C26 C29 111.4(9) . . ?
C28 C26 C29 108.4(8) . . ?
C27' C26 C11 108.8(4) . . ?
C28 C26 C11 110.9(4) . . ?
C29 C26 C11 111.8(4) . . ?
C27' C26 C29' 106.3(8) . . ?
C28 C26 C29' 110.6(6) . . ?
C29 C26 C29' 5.1(8) . . ?
C11 C26 C29' 114.5(4) . . ?
C27' C26 C27 0.3(10) . . ?
C28 C26 C27 105.0(8) . . ?
C29 C26 C27 111.3(7) . . ?
C11 C26 C27 109.1(5) . . ?
C29' C26 C27 106.1(5) . . ?
C27' C26 C28' 113.1(9) . . ?
C28 C26 C28' 8.0(9) . . ?
C29 C26 C28' 103.1(7) . . ?
C11 C26 C28' 108.5(5) . . ?
C29' C26 C28' 105.8(5) . . ?
C27 C26 C28' 112.9(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27' H27D 109.5 . . ?
C26 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C26 C29' H29D 109.5 . . ?
C26 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C26 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C32 C30 C31 109.4(2) . . ?
C32 C30 C13 110.6(2) . . ?
C31 C30 C13 112.21(18) . . ?
C32 C30 C33 110.4(3) . . ?
C31 C30 C33 105.4(2) . . ?
C13 C30 C33 108.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C35 171(6) . . ?
O4 C34 O4 6(5) . 2 ?
C35 C34 O4 173(4) . 2 ?
O4 C34 H34A 92.9 . . ?
C35 C34 H34A 92.9 . . ?
O4 C34 H34A 94.2 2 . ?
O4 C34 H34B 92.9 . . ?
C35 C34 H34B 92.9 . . ?
O4 C34 H34B 86.5 2 . ?
H34A C34 H34B 103.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Li1 O2 1.924(4) . ?
Li1 O1 1.928(4) . ?
Li1 O3 2.045(4) . ?
Li1 N 2.058(4) . ?
Li1 C1 2.726(4) . ?
Li1 C14 2.738(4) . ?
O1 C1 1.369(2) . ?
O2 C14 1.374(2) . ?
O2 H1 1.20(3) . ?
O3 C17 1.414(4) . ?
O3 C16' 1.474(6) . ?
O4 O4 0.77(3) 2 ?
O4 C34 0.888(19) . ?
O4 C34 1.64(3) 2 ?
N C15 1.468(3) . ?
N C8 1.475(3) . ?
N C7 1.475(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.400(3) . ?
C2 C22 1.540(3) . ?
C3 C4 1.381(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(3) . ?
C4 C18 1.532(3) . ?
C5 C6 1.379(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.505(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.382(3) . ?
C9 C14 1.409(3) . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(3) . ?
C11 C26 1.528(3) . ?
C12 C13 1.395(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.400(3) . ?
C13 C30 1.545(3) . ?
C15 C16' 1.474(6) . ?
C15 C16 1.515(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 1.19(9) . ?
C16 H16B 1.18(7) . ?
C16 H16D 1.43(6) . ?
C16' H16A 1.21(8) . ?
C16' H16C 0.86(5) . ?
C16' H16D 1.03(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.530(4) . ?
C18 C19 1.539(4) . ?
C18 C20 1.539(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.499(4) . ?
C22 C24 1.522(4) . ?
C22 C25 1.535(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27' 1.389(11) . ?
C26 C28 1.404(10) . ?
C26 C29 1.450(11) . ?
C26 C29' 1.572(9) . ?
C26 C27 1.598(12) . ?
C26 C28' 1.609(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30 C32 1.502(4) . ?
C30 C31 1.531(3) . ?
C30 C33 1.555(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.22(2) . ?
C34 O4 1.64(3) 2 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
