#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:25:49 +0300 (Sat, 06 May 2017) $
#$Revision: 196527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345857.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_4345857
loop_
_publ_author_name
'Guo, Liping'
'Wang, Shaowu'
'Wei, Yun'
'Zhou, Shuangliu'
'Zhu, Xiancui'
'Mu, Xiaolong'
_publ_section_title
;
 Reactivity of 1,3-Disubstituted Indoles with Lithium Compounds:
 Substituents and Solvents Effects on Coordination and Reactivity of
 Resulting 1,3-Disubstituted-2-Indolyl Lithium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00179
_journal_year                    2017
_chemical_formula_sum            'C35 H44 Li N2 O'
_chemical_formula_weight         515.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                111.8960(10)
_cell_angle_beta                 105.3380(10)
_cell_angle_gamma                91.0830(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3357(11)
_cell_length_b                   11.6350(12)
_cell_length_c                   14.8416(15)
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.19
_cell_volume                     1583.2(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18325
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3657
_reflns_number_total             7122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00179_si_003.cif
_cod_data_source_block           complex_4
_cod_database_code               4345857
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.4120(5) 0.5388(4) 0.4487(3) 0.0608(12) Uani 1 1 d D . . . .
N1 N 0.33489(19) 0.29525(17) 0.52759(14) 0.0423(5) Uani 1 1 d . . . . .
N2 N 0.3523(2) 0.42121(18) 0.29184(14) 0.0460(5) Uani 1 1 d . . . . .
C1 C 0.3765(2) 0.3577(2) 0.47439(17) 0.0409(5) Uani 1 1 d . . . . .
C2 C 0.2983(2) 0.2892(2) 0.37278(17) 0.0393(5) Uani 1 1 d . . . . .
C3 C 0.2122(2) 0.1858(2) 0.36600(17) 0.0398(5) Uani 1 1 d . . . . .
C4 C 0.1164(2) 0.0911(2) 0.28737(19) 0.0499(6) Uani 1 1 d . . . . .
H4 H 0.0959 0.0865 0.2211 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0528(3) 0.0045(2) 0.3098(2) 0.0589(7) Uani 1 1 d . . . . .
H5 H -0.0103 -0.0598 0.2578 0.071 Uiso 1 1 calc R U . . .
C6 C 0.0811(3) 0.0114(2) 0.4085(2) 0.0599(7) Uani 1 1 d . . . . .
H6 H 0.0373 -0.0489 0.4213 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1728(3) 0.1056(2) 0.4881(2) 0.0523(7) Uani 1 1 d . . . . .
H7 H 0.1908 0.1109 0.5544 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2374(2) 0.1923(2) 0.46534(17) 0.0413(6) Uani 1 1 d . . . . .
C9 C 0.3780(3) 0.3360(2) 0.63772(17) 0.0509(7) Uani 1 1 d . . . . .
H9A H 0.2994 0.3543 0.6621 0.061 Uiso 1 1 calc R U . . .
H9B H 0.4396 0.4131 0.6667 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4472(3) 0.2427(2) 0.67632(18) 0.0533(7) Uani 1 1 d D . . . .
C11 C 0.4664(14) 0.2491(10) 0.7734(5) 0.077(2) Uani 0.489(16) 1 d D U P A 1
H11 H 0.4312 0.3116 0.8171 0.093 Uiso 0.489(16) 1 calc R U P A 1
C12 C 0.5357(14) 0.1670(10) 0.8091(7) 0.083(3) Uani 0.489(16) 1 d D U P A 1
H12 H 0.5423 0.1711 0.8740 0.099 Uiso 0.489(16) 1 calc R U P A 1
C13 C 0.5945(14) 0.0791(13) 0.7467(11) 0.078(3) Uani 0.489(16) 1 d D U P A 1
H13 H 0.6422 0.0235 0.7696 0.094 Uiso 0.489(16) 1 calc R U P A 1
C14 C 0.583(2) 0.073(2) 0.6508(11) 0.077(3) Uani 0.489(16) 1 d D U P A 1
H14 H 0.6167 0.0095 0.6065 0.093 Uiso 0.489(16) 1 calc R U P A 1
C15 C 0.520(3) 0.162(3) 0.6208(19) 0.070(3) Uani 0.489(16) 1 d D U P A 1
H15 H 0.5280 0.1684 0.5616 0.084 Uiso 0.489(16) 1 calc R U P A 1
C11B C 0.4054(13) 0.2275(9) 0.7541(7) 0.080(2) Uani 0.511(16) 1 d D U P A 2
H11A H 0.3417 0.2740 0.7800 0.096 Uiso 0.511(16) 1 calc R U P A 2
C12B C 0.4619(15) 0.1409(9) 0.7914(8) 0.089(2) Uani 0.511(16) 1 d D U P A 2
H12A H 0.4357 0.1303 0.8434 0.107 Uiso 0.511(16) 1 calc R U P A 2
C13B C 0.5548(14) 0.0708(12) 0.7542(11) 0.085(3) Uani 0.511(16) 1 d D U P A 2
H13A H 0.5948 0.0165 0.7826 0.102 Uiso 0.511(16) 1 calc R U P A 2
C14B C 0.588(2) 0.082(2) 0.6741(11) 0.079(3) Uani 0.511(16) 1 d D U P A 2
H14A H 0.6522 0.0372 0.6482 0.095 Uiso 0.511(16) 1 calc R U P A 2
C15B C 0.523(3) 0.162(3) 0.6322(19) 0.071(3) Uani 0.511(16) 1 d D U P A 2
H15A H 0.5340 0.1588 0.5711 0.086 Uiso 0.511(16) 1 calc R U P A 2
C16 C 0.2958(2) 0.3195(2) 0.28788(17) 0.0414(6) Uani 1 1 d . . . . .
H16 H 0.2492 0.2604 0.2239 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3336(3) 0.4331(2) 0.19644(18) 0.0480(6) Uani 1 1 d . . . . .
C18 C 0.2314(3) 0.5006(3) 0.1673(2) 0.0576(7) Uani 1 1 d . . . . .
C19 C 0.2134(4) 0.5104(3) 0.0743(2) 0.0795(10) Uani 1 1 d . . . . .
H19 H 0.1456 0.5539 0.0528 0.095 Uiso 1 1 calc R U . . .
C20 C 0.2936(4) 0.4573(4) 0.0139(3) 0.0912(12) Uani 1 1 d . . . . .
H20 H 0.2787 0.4637 -0.0485 0.109 Uiso 1 1 calc R U . . .
C21 C 0.3952(4) 0.3949(3) 0.0446(2) 0.0795(10) Uani 1 1 d . . . . .
H21 H 0.4501 0.3611 0.0033 0.095 Uiso 1 1 calc R U . . .
C22 C 0.4183(3) 0.3808(3) 0.13678(19) 0.0576(7) Uani 1 1 d . . . . .
C23 C 0.1417(3) 0.5577(3) 0.2337(2) 0.0688(8) Uani 1 1 d . . . . .
H23 H 0.1953 0.5779 0.3042 0.083 Uiso 1 1 calc R U . . .
C24 C 0.0942(4) 0.6787(3) 0.2273(3) 0.1124(14) Uani 1 1 d . . . . .
H24A H 0.0324 0.6606 0.1614 0.169 Uiso 1 1 calc R U . . .
H24B H 0.1709 0.7354 0.2383 0.169 Uiso 1 1 calc R U . . .
H24C H 0.0496 0.7161 0.2783 0.169 Uiso 1 1 calc R U . . .
C25 C 0.0188(3) 0.4654(3) 0.2111(3) 0.0944(11) Uani 1 1 d . . . . .
H25A H -0.0351 0.4419 0.1419 0.142 Uiso 1 1 calc R U . . .
H25B H -0.0343 0.5039 0.2557 0.142 Uiso 1 1 calc R U . . .
H25C H 0.0486 0.3924 0.2214 0.142 Uiso 1 1 calc R U . . .
C26 C 0.5304(3) 0.3106(3) 0.1692(2) 0.0663(8) Uani 1 1 d . . . . .
H26 H 0.5470 0.3323 0.2421 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6632(3) 0.3466(3) 0.1536(3) 0.0951(11) Uani 1 1 d . . . . .
H27A H 0.6858 0.4358 0.1844 0.143 Uiso 1 1 calc R U . . .
H27B H 0.6533 0.3177 0.0822 0.143 Uiso 1 1 calc R U . . .
H27C H 0.7340 0.3089 0.1845 0.143 Uiso 1 1 calc R U . . .
C28 C 0.4896(4) 0.1692(3) 0.1154(3) 0.0977(12) Uani 1 1 d . . . . .
H28A H 0.4108 0.1461 0.1307 0.147 Uiso 1 1 calc R U . . .
H28B H 0.5626 0.1275 0.1384 0.147 Uiso 1 1 calc R U . . .
H28C H 0.4698 0.1452 0.0434 0.147 Uiso 1 1 calc R U . . .
O1 O 0.3070(13) 0.6445(12) 0.5380(13) 0.113(4) Uani 0.310(12) 1 d D U P B 1
C29 C 0.2836(19) 0.7718(17) 0.5409(17) 0.094(4) Uani 0.310(12) 1 d D U P B 1
H29C H 0.3633 0.8322 0.5827 0.113 Uiso 0.310(12) 1 calc R U P B 1
H29D H 0.2583 0.7720 0.4732 0.113 Uiso 0.310(12) 1 calc R U P B 1
C30 C 0.1768(18) 0.7969(17) 0.5839(17) 0.118(4) Uani 0.310(12) 1 d D U P B 1
H30C H 0.1358 0.8678 0.5752 0.142 Uiso 0.310(12) 1 calc R U P B 1
H30D H 0.2062 0.8120 0.6555 0.142 Uiso 0.310(12) 1 calc R U P B 1
C31 C 0.0868(16) 0.6836(15) 0.5260(18) 0.123(4) Uani 0.310(12) 1 d D U P B 1
H31A H 0.0378 0.6663 0.5680 0.147 Uiso 0.310(12) 1 calc R U P B 1
H31B H 0.0215 0.6918 0.4690 0.147 Uiso 0.310(12) 1 calc R U P B 1
C32 C 0.1598(16) 0.5853(19) 0.4906(16) 0.111(4) Uani 0.310(12) 1 d D U P B 1
H32A H 0.1362 0.5514 0.4171 0.133 Uiso 0.310(12) 1 calc R U P B 1
H32B H 0.1426 0.5191 0.5124 0.133 Uiso 0.310(12) 1 calc R U P B 1
O1B O 0.2827(5) 0.6446(5) 0.4985(4) 0.0698(14) Uani 0.690(12) 1 d D U P B 2
C29B C 0.3261(9) 0.7762(6) 0.5732(8) 0.098(3) Uani 0.690(12) 1 d D U P B 2
H29A H 0.4136 0.7829 0.6208 0.117 Uiso 0.690(12) 1 calc R U P B 2
H29B H 0.3340 0.8307 0.5383 0.117 Uiso 0.690(12) 1 calc R U P B 2
C30B C 0.2265(9) 0.8121(8) 0.6260(7) 0.118(3) Uani 0.690(12) 1 d D U P B 2
H30A H 0.1856 0.8813 0.6138 0.141 Uiso 0.690(12) 1 calc R U P B 2
H30B H 0.2681 0.8382 0.6985 0.141 Uiso 0.690(12) 1 calc R U P B 2
C31B C 0.1227(9) 0.7028(7) 0.5881(8) 0.124(3) Uani 0.690(12) 1 d D U P B 2
H31C H 0.1038 0.6899 0.6445 0.149 Uiso 0.690(12) 1 calc R U P B 2
H31D H 0.0395 0.7157 0.5463 0.149 Uiso 0.690(12) 1 calc R U P B 2
C32B C 0.1735(8) 0.6004(8) 0.5315(8) 0.110(3) Uani 0.690(12) 1 d D U P B 2
H32C H 0.1017 0.5463 0.4726 0.132 Uiso 0.690(12) 1 calc R U P B 2
H32D H 0.2099 0.5532 0.5721 0.132 Uiso 0.690(12) 1 calc R U P B 2
C33 C -0.1170(6) -0.0222(9) 0.0176(5) 0.185(6) Uani 0.5 1 d G U P C -1
H33A H -0.2019 -0.0053 0.0253 0.223 Uiso 0.5 1 calc R U P C -1
C34 C -0.0691(10) -0.1311(7) 0.0228(4) 0.128(3) Uani 0.5 1 d G U P C -1
H34A H -0.1220 -0.1870 0.0340 0.154 Uiso 0.5 1 calc R U P C -1
C35 C 0.0578(11) -0.1564(5) 0.0114(4) 0.130(3) Uani 0.5 1 d DG U P C -1
H35A H 0.0899 -0.2292 0.0149 0.156 Uiso 0.5 1 calc R U P C -1
C36 C 0.1369(7) -0.0728(9) -0.0053(5) 0.151(4) Uani 0.5 1 d DG U P C -1
H36A H 0.2218 -0.0897 -0.0130 0.181 Uiso 0.5 1 calc R U P C -1
C37 C 0.0890(9) 0.0361(7) -0.0106(5) 0.149(4) Uani 0.5 1 d DG U P C -1
H37A H 0.1419 0.0920 -0.0218 0.178 Uiso 0.5 1 calc R U P C -1
C38 C -0.0379(10) 0.0614(6) 0.0009(5) 0.119(3) Uani 0.5 1 d DG U P C -1
H38A H -0.0699 0.1342 -0.0026 0.143 Uiso 0.5 1 calc R U P C -1
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
O1B Li1 N2 116.9(3) . .
O1 Li1 N2 131.4(5) . .
O1B Li1 C1 110.0(3) . 2_666
O1 Li1 C1 102.2(5) . 2_666
N2 Li1 C1 120.4(2) . 2_666
O1B Li1 C1 106.3(3) . .
O1 Li1 C1 97.6(5) . .
N2 Li1 C1 85.48(18) . .
C1 Li1 C1 114.8(2) 2_666 .
O1B Li1 Li1 125.2(4) . 2_666
O1 Li1 Li1 108.6(6) . 2_666
N2 Li1 Li1 112.9(3) . 2_666
C1 Li1 Li1 58.59(19) 2_666 2_666
C1 Li1 Li1 56.23(18) . 2_666
O1B Li1 C16 113.9(3) . .
O1 Li1 C16 122.2(4) . .
N2 Li1 C16 27.11(9) . .
C1 Li1 C16 135.4(2) 2_666 .
C1 Li1 C16 59.46(13) . .
Li1 Li1 C16 100.0(3) 2_666 .
C1 N1 C8 113.05(18) . .
C1 N1 C9 124.94(19) . .
C8 N1 C9 121.83(19) . .
C16 N2 C17 116.20(19) . .
C16 N2 Li1 104.02(19) . .
C17 N2 Li1 138.1(2) . .
N1 C1 C2 103.52(18) . .
N1 C1 Li1 113.43(19) . 2_666
C2 C1 Li1 135.3(2) . 2_666
N1 C1 Li1 150.8(2) . .
C2 C1 Li1 93.92(18) . .
Li1 C1 Li1 65.2(2) 2_666 .
C1 C2 C16 126.3(2) . .
C1 C2 C3 110.55(19) . .
C16 C2 C3 123.1(2) . .
C4 C3 C8 119.1(2) . .
C4 C3 C2 134.9(2) . .
C8 C3 C2 105.96(19) . .
C5 C4 C3 118.7(2) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 121.2(2) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C7 C6 C5 121.4(2) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 117.4(2) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C7 C8 N1 130.9(2) . .
C7 C8 C3 122.2(2) . .
N1 C8 C3 106.91(19) . .
N1 C9 C10 114.8(2) . .
N1 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
N1 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
C11 C10 C15 115.7(11) . .
C15B C10 C11B 118.4(12) . .
C15B C10 C9 125.7(11) . .
C11 C10 C9 123.7(5) . .
C15 C10 C9 119.2(11) . .
C11B C10 C9 114.8(5) . .
C10 C11 C12 123.0(8) . .
C10 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C13 C12 C11 118.6(11) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C14 C13 C12 120.3(16) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119(2) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C10 C15 C14 122(2) . .
C10 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C12B C11B C10 118.0(8) . .
C12B C11B H11A 121.0 . .
C10 C11B H11A 121.0 . .
C13B C12B C11B 122.2(10) . .
C13B C12B H12A 118.9 . .
C11B C12B H12A 118.9 . .
C12B C13B C14B 118.5(15) . .
C12B C13B H13A 120.7 . .
C14B C13B H13A 120.7 . .
C13B C14B C15B 119(2) . .
C13B C14B H14A 120.5 . .
C15B C14B H14A 120.5 . .
C10 C15B C14B 122(2) . .
C10 C15B H15A 118.8 . .
C14B C15B H15A 118.8 . .
N2 C16 C2 125.7(2) . .
N2 C16 Li1 48.86(15) . .
C2 C16 Li1 77.47(16) . .
N2 C16 H16 117.1 . .
C2 C16 H16 117.1 . .
Li1 C16 H16 163.6 . .
C22 C17 C18 121.8(2) . .
C22 C17 N2 120.0(2) . .
C18 C17 N2 118.2(2) . .
C19 C18 C17 117.6(3) . .
C19 C18 C23 121.4(3) . .
C17 C18 C23 120.9(2) . .
C20 C19 C18 121.2(3) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 121.3(3) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C17 C22 C21 117.5(3) . .
C17 C22 C26 121.9(2) . .
C21 C22 C26 120.6(3) . .
C18 C23 C25 111.8(3) . .
C18 C23 C24 113.9(3) . .
C25 C23 C24 109.3(3) . .
C18 C23 H23 107.2 . .
C25 C23 H23 107.2 . .
C24 C23 H23 107.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 C27 113.0(3) . .
C22 C26 C28 111.6(3) . .
C27 C26 C28 109.8(3) . .
C22 C26 H26 107.4 . .
C27 C26 H26 107.4 . .
C28 C26 H26 107.4 . .
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 . .
C29 O1 C32 96.8(16) . .
C29 O1 Li1 120.5(13) . .
C32 O1 Li1 106.9(11) . .
C30 C29 O1 102.6(15) . .
C30 C29 H29C 111.2 . .
O1 C29 H29C 111.2 . .
C30 C29 H29D 111.2 . .
O1 C29 H29D 111.2 . .
H29C C29 H29D 109.2 . .
C29 C30 C31 101.2(15) . .
C29 C30 H30C 111.5 . .
C31 C30 H30C 111.5 . .
C29 C30 H30D 111.5 . .
C31 C30 H30D 111.5 . .
H30C C30 H30D 109.4 . .
C32 C31 C30 109.8(14) . .
C32 C31 H31A 109.7 . .
C30 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
C30 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C31 C32 O1 104.2(13) . .
C31 C32 H32A 110.9 . .
O1 C32 H32A 110.9 . .
C31 C32 H32B 110.9 . .
O1 C32 H32B 110.9 . .
H32A C32 H32B 108.9 . .
C29B O1B C32B 103.2(6) . .
C29B O1B Li1 121.5(5) . .
C32B O1B Li1 122.6(5) . .
C30B C29B O1B 108.0(6) . .
C30B C29B H29A 110.1 . .
O1B C29B H29A 110.1 . .
C30B C29B H29B 110.1 . .
O1B C29B H29B 110.1 . .
H29A C29B H29B 108.4 . .
C29B C30B C31B 107.8(6) . .
C29B C30B H30A 110.2 . .
C31B C30B H30A 110.2 . .
C29B C30B H30B 110.2 . .
C31B C30B H30B 110.2 . .
H30A C30B H30B 108.5 . .
C32B C31B C30B 107.2(6) . .
C32B C31B H31C 110.3 . .
C30B C31B H31C 110.3 . .
C32B C31B H31D 110.3 . .
C30B C31B H31D 110.3 . .
H31C C31B H31D 108.5 . .
C31B C32B O1B 109.0(7) . .
C31B C32B H32C 109.9 . .
O1B C32B H32C 109.9 . .
C31B C32B H32D 109.9 . .
O1B C32B H32D 109.9 . .
H32C C32B H32D 108.3 . .
C34 C33 C38 120.0 . .
C34 C33 H33A 120.0 . .
C38 C33 H33A 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 H38A 120.0 . .
C33 C38 H38A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1B 1.938(7) .
Li1 O1 2.010(13) .
Li1 N2 2.122(5) .
Li1 C1 2.256(5) 2_666
Li1 C1 2.316(5) .
Li1 Li1 2.463(9) 2_666
Li1 C16 2.733(5) .
N1 C1 1.390(3) .
N1 C8 1.393(3) .
N1 C9 1.457(3) .
N2 C16 1.284(3) .
N2 C17 1.437(3) .
C1 C2 1.413(3) .
C1 Li1 2.256(5) 2_666
C2 C16 1.423(3) .
C2 C3 1.439(3) .
C3 C4 1.394(3) .
C3 C8 1.400(3) .
C4 C5 1.379(3) .
C4 H4 0.9300 .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 C7 1.378(3) .
C6 H6 0.9300 .
C7 C8 1.387(3) .
C7 H7 0.9300 .
C9 C10 1.515(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15B 1.333(11) .
C10 C11 1.374(6) .
C10 C15 1.382(8) .
C10 C11B 1.401(6) .
C11 C12 1.381(6) .
C11 H11 0.9300 .
C12 C13 1.374(7) .
C12 H12 0.9300 .
C13 C14 1.371(7) .
C13 H13 0.9300 .
C14 C15 1.384(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C11B C12B 1.389(6) .
C11B H11A 0.9300 .
C12B C13B 1.366(6) .
C12B H12A 0.9300 .
C13B C14B 1.370(7) .
C13B H13A 0.9300 .
C14B C15B 1.385(6) .
C14B H14A 0.9300 .
C15B H15A 0.9300 .
C16 H16 0.9300 .
C17 C22 1.397(4) .
C17 C18 1.400(4) .
C18 C19 1.391(4) .
C18 C23 1.513(4) .
C19 C20 1.368(5) .
C19 H19 0.9300 .
C20 C21 1.363(4) .
C20 H20 0.9300 .
C21 C22 1.397(4) .
C21 H21 0.9300 .
C22 C26 1.508(4) .
C23 C25 1.527(4) .
C23 C24 1.528(4) .
C23 H23 0.9800 .
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 1.527(4) .
C26 C28 1.529(4) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O1 C29 1.492(15) .
O1 C32 1.522(14) .
C29 C30 1.399(13) .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C30 C31 1.424(13) .
C30 H30C 0.9700 .
C30 H30D 0.9700 .
C31 C32 1.395(13) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
O1B C29B 1.490(7) .
O1B C32B 1.496(8) .
C29B C30B 1.432(7) .
C29B H29A 0.9700 .
C29B H29B 0.9700 .
C30B C31B 1.476(8) .
C30B H30A 0.9700 .
C30B H30B 0.9700 .
C31B C32B 1.382(7) .
C31B H31C 0.9700 .
C31B H31D 0.9700 .
C32B H32C 0.9700 .
C32B H32D 0.9700 .
C33 C34 1.3900 .
C33 C38 1.3900 .
C33 H33A 0.9300 .
C34 C35 1.3900 .
C34 H34A 0.9300 .
C35 C36 1.3900 .
C35 H35A 0.9300 .
C36 C37 1.3900 .
C36 H36A 0.9300 .
C37 C38 1.3900 .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
