#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179771 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006743.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_7006743
loop_
_publ_author_name
'Hill, Michael S.'
'Hitchcock, Peter B.'
'Mansell, Stephen M.'
_publ_section_title
;
 Racemic N-aryl bis(amidines) and bis(amidinates): on the trail of
 enantioselective organolanthanide catalysts.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1544
_journal_page_last               1553
_journal_paper_doi               10.1039/b513521d
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H66 Li2 N4 O2, 0.5(C7 H8)'
_chemical_formula_sum            'C45.5 H70 Li2 N4 O2'
_chemical_formula_weight         718.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I -2a 2'
_symmetry_space_group_name_H-M   'I 2 c b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-12-13T12:46:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1733(7)
_cell_length_b                   31.7551(6)
_cell_length_c                   14.7468(5)
_cell_measurement_reflns_used    16285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     8510.3(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.210632E-1
_diffrn_orient_matrix_UB_12      0.14029E-2
_diffrn_orient_matrix_UB_13      -0.836348E-1
_diffrn_orient_matrix_UB_21      -0.507501E-1
_diffrn_orient_matrix_UB_22      -0.23945E-2
_diffrn_orient_matrix_UB_23      -0.250497E-1
_diffrn_orient_matrix_UB_31      -0.2932E-2
_diffrn_orient_matrix_UB_32      0.313685E-1
_diffrn_orient_matrix_UB_33      0.18283E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24633
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1614P)²+14.5296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                5844
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513521d.txt
_cod_data_source_block           (13)-dec1804
_cod_original_sg_symbol_H-M      I2cb
_cod_database_code               7006743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y, -z'
'x, -y, -z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1, -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
O1 O 0.63846(19) 0.60468(10) 0.2428(2) 0.0404(8) Uani 1 1 d . . .
O2 O 0.2338(2) 0.59527(11) 0.3371(2) 0.0460(9) Uani 1 1 d . . .
N1 N 0.48247(19) 0.62200(9) 0.3444(2) 0.0225(7) Uani 1 1 d . . .
N2 N 0.38290(18) 0.60797(9) 0.2002(2) 0.0240(7) Uani 1 1 d . . .
N3 N 0.37514(19) 0.64700(10) 0.4162(2) 0.0241(7) Uani 1 1 d . . .
N4 N 0.48408(19) 0.63062(10) 0.1142(2) 0.0245(7) Uani 1 1 d . . .
C1 C 0.4462(2) 0.58094(11) 0.3346(3) 0.0239(8) Uani 1 1 d . . .
H1 H 0.3995 0.5814 0.3704 0.029 Uiso 1 1 calc R . .
C2 C 0.4268(2) 0.57274(12) 0.2341(3) 0.0249(8) Uani 1 1 d . . .
H2 H 0.4734 0.5712 0.1983 0.03 Uiso 1 1 calc R . .
C3 C 0.3863(3) 0.53087(12) 0.2253(3) 0.0314(9) Uani 1 1 d . . .
H3A H 0.3761 0.5251 0.1605 0.038 Uiso 1 1 calc R . .
H3B H 0.3385 0.5327 0.2574 0.038 Uiso 1 1 calc R . .
C4 C 0.4320(3) 0.49441(12) 0.2654(3) 0.0355(10) Uani 1 1 d . . .
H4A H 0.4029 0.4681 0.2626 0.043 Uiso 1 1 calc R . .
H4B H 0.4769 0.4904 0.2285 0.043 Uiso 1 1 calc R . .
C5 C 0.4537(3) 0.50310(12) 0.3633(3) 0.0316(9) Uani 1 1 d . . .
H5A H 0.4857 0.4801 0.3856 0.038 Uiso 1 1 calc R . .
H5B H 0.409 0.5039 0.4017 0.038 Uiso 1 1 calc R . .
C6 C 0.4945(2) 0.54525(11) 0.3706(3) 0.0265(8) Uani 1 1 d . . .
H6A H 0.5073 0.5508 0.4348 0.032 Uiso 1 1 calc R . .
H6B H 0.5408 0.5439 0.3352 0.032 Uiso 1 1 calc R . .
C7 C 0.4463(2) 0.65118(11) 0.3906(2) 0.0233(8) Uani 1 1 d . . .
C8 C 0.4898(2) 0.69341(11) 0.4035(2) 0.0255(8) Uani 1 1 d . . .
C9 C 0.5506(3) 0.69753(13) 0.3332(3) 0.0319(9) Uani 1 1 d . . .
H9A H 0.5772 0.724 0.3429 0.048 Uiso 1 1 calc R . .
H9B H 0.529 0.6974 0.2723 0.048 Uiso 1 1 calc R . .
H9C H 0.5848 0.6738 0.3391 0.048 Uiso 1 1 calc R . .
C10 C 0.4371(2) 0.73123(12) 0.3908(3) 0.0314(9) Uani 1 1 d . . .
H10A H 0.4166 0.7306 0.3293 0.047 Uiso 1 1 calc R . .
H10B H 0.4643 0.7575 0.3997 0.047 Uiso 1 1 calc R . .
H10C H 0.3971 0.7295 0.4351 0.047 Uiso 1 1 calc R . .
C11 C 0.5263(3) 0.69600(14) 0.4977(3) 0.0362(10) Uani 1 1 d . . .
H11A H 0.4883 0.6953 0.5448 0.054 Uiso 1 1 calc R . .
H11B H 0.5542 0.7223 0.5026 0.054 Uiso 1 1 calc R . .
H11C H 0.5597 0.672 0.5057 0.054 Uiso 1 1 calc R . .
C12 C 0.3485(2) 0.66214(11) 0.4999(3) 0.0238(8) Uani 1 1 d . . .
C13 C 0.3779(2) 0.64681(12) 0.5820(3) 0.0282(9) Uani 1 1 d . . .
C14 C 0.3509(3) 0.66192(13) 0.6647(3) 0.0301(9) Uani 1 1 d . . .
H14 H 0.3729 0.6524 0.7194 0.036 Uiso 1 1 calc R . .
C15 C 0.2927(3) 0.69056(12) 0.6695(3) 0.0312(9) Uani 1 1 d . . .
C16 C 0.2600(2) 0.70219(12) 0.5878(3) 0.0302(9) Uani 1 1 d . . .
H16 H 0.2185 0.7204 0.5893 0.036 Uiso 1 1 calc R . .
C17 C 0.2854(2) 0.68840(12) 0.5043(3) 0.0270(9) Uani 1 1 d . . .
C18 C 0.4331(3) 0.61148(14) 0.5823(3) 0.0349(10) Uani 1 1 d . . .
H18A H 0.4786 0.6209 0.5529 0.052 Uiso 1 1 calc R . .
H18B H 0.413 0.5873 0.5493 0.052 Uiso 1 1 calc R . .
H18C H 0.4437 0.6032 0.645 0.052 Uiso 1 1 calc R . .
C19 C 0.2653(3) 0.70613(16) 0.7595(3) 0.0457(12) Uani 1 1 d . . .
H19A H 0.3052 0.7207 0.7913 0.069 Uiso 0.5 1 calc PR . .
H19B H 0.2485 0.6822 0.796 0.069 Uiso 0.5 1 calc PR . .
H19C H 0.2243 0.7257 0.7499 0.069 Uiso 0.5 1 calc PR . .
H19D H 0.2135 0.6983 0.7668 0.069 Uiso 0.5 1 calc PR . .
H19E H 0.2702 0.7368 0.7622 0.069 Uiso 0.5 1 calc PR . .
H19F H 0.2944 0.6934 0.8082 0.069 Uiso 0.5 1 calc PR . .
C20 C 0.2469(3) 0.70193(14) 0.4194(3) 0.0362(10) Uani 1 1 d . . .
H20A H 0.2308 0.677 0.3856 0.054 Uiso 1 1 calc R . .
H20B H 0.2807 0.7185 0.3819 0.054 Uiso 1 1 calc R . .
H20C H 0.204 0.7191 0.4352 0.054 Uiso 1 1 calc R . .
C21 C 0.4117(2) 0.63300(12) 0.1392(2) 0.0243(8) Uani 1 1 d . . .
C22 C 0.3617(3) 0.67033(14) 0.1080(3) 0.0317(10) Uani 1 1 d . . .
C23 C 0.4063(3) 0.71114(14) 0.1084(4) 0.0436(12) Uani 1 1 d . . .
H23A H 0.374 0.7349 0.0937 0.065 Uiso 1 1 calc R . .
H23B H 0.4457 0.7093 0.0633 0.065 Uiso 1 1 calc R . .
H23C H 0.4278 0.7154 0.1687 0.065 Uiso 1 1 calc R . .
C24 C 0.3283(3) 0.6644(2) 0.0130(3) 0.0559(15) Uani 1 1 d . . .
H24A H 0.2999 0.6895 -0.0034 0.084 Uiso 1 1 calc R . .
H24B H 0.2958 0.6398 0.0131 0.084 Uiso 1 1 calc R . .
H24C H 0.3678 0.6602 -0.0312 0.084 Uiso 1 1 calc R . .
C25 C 0.2970(3) 0.67647(14) 0.1736(3) 0.0391(11) Uani 1 1 d . . .
H25A H 0.2649 0.6517 0.1714 0.059 Uiso 1 1 calc R . .
H25B H 0.269 0.7015 0.156 0.059 Uiso 1 1 calc R . .
H25C H 0.3159 0.6801 0.2354 0.059 Uiso 1 1 calc R . .
C26 C 0.5077(2) 0.63995(13) 0.0255(3) 0.0293(9) Uani 1 1 d . . .
C27 C 0.5654(2) 0.66898(12) 0.0100(3) 0.0306(9) Uani 1 1 d . . .
C28 C 0.5870(3) 0.67820(14) -0.0780(3) 0.0336(10) Uani 1 1 d . . .
H28 H 0.6249 0.6983 -0.087 0.04 Uiso 1 1 calc R . .
C29 C 0.5555(3) 0.65921(17) -0.1537(3) 0.0418(11) Uani 1 1 d . . .
C30 C 0.5037(3) 0.62781(16) -0.1373(3) 0.0442(12) Uani 1 1 d . . .
H30 H 0.4835 0.6131 -0.1875 0.053 Uiso 1 1 calc R . .
C31 C 0.4804(3) 0.61706(15) -0.0504(3) 0.0388(10) Uani 1 1 d . . .
C32 C 0.6017(3) 0.69112(15) 0.0868(3) 0.0368(10) Uani 1 1 d . . .
H32A H 0.6194 0.6704 0.1309 0.055 Uiso 1 1 calc R . .
H32B H 0.5662 0.71 0.1161 0.055 Uiso 1 1 calc R . .
H32C H 0.6433 0.7076 0.0639 0.055 Uiso 1 1 calc R . .
C33 C 0.5754(4) 0.6735(2) -0.2481(3) 0.0587(15) Uani 1 1 d . . .
H33A H 0.6285 0.6701 -0.2575 0.088 Uiso 0.5 1 calc PR . .
H33B H 0.5621 0.7032 -0.2556 0.088 Uiso 0.5 1 calc PR . .
H33C H 0.5487 0.6565 -0.2927 0.088 Uiso 0.5 1 calc PR . .
H33D H 0.531 0.6831 -0.2797 0.088 Uiso 0.5 1 calc PR . .
H33E H 0.5975 0.65 -0.2816 0.088 Uiso 0.5 1 calc PR . .
H33F H 0.6108 0.6968 -0.2445 0.088 Uiso 0.5 1 calc PR . .
C34 C 0.4310(3) 0.57987(17) -0.0364(4) 0.0514(14) Uani 1 1 d . . .
H34A H 0.4434 0.5661 0.021 0.077 Uiso 1 1 calc R . .
H34B H 0.4375 0.5599 -0.0864 0.077 Uiso 1 1 calc R . .
H34C H 0.3797 0.5893 -0.0346 0.077 Uiso 1 1 calc R . .
C35 C 0.6769(3) 0.59859(14) 0.3281(3) 0.0358(10) Uani 1 1 d . . .
H35A H 0.6421 0.5899 0.3763 0.043 Uiso 1 1 calc R . .
H35B H 0.7016 0.6249 0.3472 0.043 Uiso 1 1 calc R . .
C36 C 0.7324(4) 0.56465(18) 0.3110(5) 0.0675(18) Uani 1 1 d . . .
H36A H 0.7786 0.5702 0.3445 0.081 Uiso 1 1 calc R . .
H36B H 0.713 0.5367 0.329 0.081 Uiso 1 1 calc R . .
C37 C 0.7445(5) 0.5668(3) 0.2119(6) 0.107(3) Uani 1 1 d . . .
H37A H 0.7857 0.5861 0.1977 0.128 Uiso 1 1 calc R . .
H37B H 0.7564 0.5385 0.1875 0.128 Uiso 1 1 calc R . .
C38 C 0.6756(4) 0.5825(3) 0.1727(4) 0.076(2) Uani 1 1 d . . .
H38A H 0.686 0.6015 0.121 0.091 Uiso 1 1 calc R . .
H38B H 0.6451 0.5587 0.1508 0.091 Uiso 1 1 calc R . .
C39 C 0.2157(5) 0.5821(3) 0.4269(5) 0.085(2) Uani 1 1 d . . .
H39A H 0.2574 0.5664 0.4538 0.102 Uiso 1 1 calc R . .
H39B H 0.2054 0.6069 0.4655 0.102 Uiso 1 1 calc R . .
C40 C 0.1538(7) 0.5564(4) 0.4218(6) 0.145(5) Uani 1 1 d . . .
H40A H 0.115 0.5676 0.4621 0.174 Uiso 1 1 calc R . .
H40B H 0.1666 0.5277 0.4427 0.174 Uiso 1 1 calc R . .
C41 C 0.1260(3) 0.5544(2) 0.3286(5) 0.0649(17) Uani 1 1 d . . .
H41A H 0.0792 0.5701 0.3226 0.078 Uiso 1 1 calc R . .
H41B H 0.1179 0.5249 0.3096 0.078 Uiso 1 1 calc R . .
C42 C 0.1855(3) 0.57452(17) 0.2730(4) 0.0464(12) Uani 1 1 d . . .
H42A H 0.2128 0.553 0.238 0.056 Uiso 1 1 calc R . .
H42B H 0.1643 0.5952 0.2301 0.056 Uiso 1 1 calc R . .
Li1 Li 0.5422(4) 0.6284(2) 0.2308(5) 0.0294(15) Uani 1 1 d . . .
Li2 Li 0.3225(4) 0.6253(2) 0.3071(4) 0.0290(15) Uani 1 1 d . . .
C1A C 0.5607(12) 0.5 0 0.177(4) Uiso 1 2 d SD . .
C2A C 0.5987(12) 0.5361(6) -0.034(2) 0.177(4) Uiso 0.5 1 d PD . .
C3A C 0.6696(10) 0.5358(4) -0.0343(12) 0.177(4) Uiso 1 1 d D . .
C4A C 0.7447(12) 0.5363(6) -0.038(2) 0.177(4) Uiso 0.5 1 d PD . .
C5A C 0.7841(12) 0.5 0 0.177(4) Uiso 1 2 d SD . .
C6A C 0.6349(12) 0.5 0 0.177(4) Uiso 0.5 2 d SPD . .
C7A C 0.7111(12) 0.5 0 0.177(4) Uiso 0.5 2 d SPD . .
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 0 '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 0.006 '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
C38 O1 C35 109.6(4) . . ?
C38 O1 Li1 124.3(4) . . ?
C35 O1 Li1 124.9(3) . . ?
C39 O2 C42 109.4(4) . . ?
C39 O2 Li2 123.4(4) . . ?
C42 O2 Li2 125.7(4) . . ?
C7 N1 C1 116.7(3) . . ?
C7 N1 Li1 128.8(3) . . ?
C1 N1 Li1 104.5(3) . . ?
C21 N2 C2 118.8(3) . . ?
C21 N2 Li2 126.5(3) . . ?
C2 N2 Li2 103.9(3) . . ?
C7 N3 C12 122.6(3) . . ?
C7 N3 Li2 105.5(3) . . ?
C12 N3 Li2 131.2(3) . . ?
C21 N4 C26 122.2(3) . . ?
C21 N4 Li1 106.0(3) . . ?
C26 N4 Li1 129.7(4) . . ?
N1 C1 C6 111.5(3) . . ?
N1 C1 C2 110.3(3) . . ?
C6 C1 C2 109.9(3) . . ?
N2 C2 C3 112.0(3) . . ?
N2 C2 C1 108.9(3) . . ?
C3 C2 C1 109.8(3) . . ?
C2 C3 C4 111.2(4) . . ?
C5 C4 C3 111.5(3) . . ?
C4 C5 C6 110.5(3) . . ?
C1 C6 C5 110.1(3) . . ?
N1 C7 N3 123.3(3) . . ?
N1 C7 C8 114.2(3) . . ?
N3 C7 C8 122.1(3) . . ?
C9 C8 C11 107.3(4) . . ?
C9 C8 C10 107.4(3) . . ?
C11 C8 C10 109.6(3) . . ?
C9 C8 C7 110.9(3) . . ?
C11 C8 C7 111.9(3) . . ?
C10 C8 C7 109.7(3) . . ?
N3 C12 C13 120.3(3) . . ?
N3 C12 C17 121.2(4) . . ?
C13 C12 C17 118.0(4) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 C18 119.1(4) . . ?
C12 C13 C18 120.8(4) . . ?
C15 C14 C13 122.2(4) . . ?
C16 C15 C14 116.9(4) . . ?
C16 C15 C19 122.4(4) . . ?
C14 C15 C19 120.7(4) . . ?
C17 C16 C15 122.8(4) . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 C20 119.8(4) . . ?
C12 C17 C20 120.5(4) . . ?
N2 C21 N4 122.4(4) . . ?
N2 C21 C22 115.5(4) . . ?
N4 C21 C22 121.4(3) . . ?
C23 C22 C25 107.2(4) . . ?
C23 C22 C24 108.5(4) . . ?
C25 C22 C24 106.8(4) . . ?
C23 C22 C21 109.4(4) . . ?
C25 C22 C21 110.8(3) . . ?
C24 C22 C21 113.9(4) . . ?
N4 C26 C27 120.9(4) . . ?
N4 C26 C31 121.1(4) . . ?
C27 C26 C31 117.7(4) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 C32 119.1(4) . . ?
C26 C27 C32 121.0(4) . . ?
C27 C28 C29 122.8(4) . . ?
C30 C29 C28 116.7(4) . . ?
C30 C29 C33 122.6(5) . . ?
C28 C29 C33 120.7(5) . . ?
C29 C30 C31 122.8(5) . . ?
C30 C31 C26 119.4(4) . . ?
C30 C31 C34 120.2(4) . . ?
C26 C31 C34 120.2(4) . . ?
O1 C35 C36 105.9(4) . . ?
C37 C36 C35 103.6(5) . . ?
C38 C37 C36 106.1(6) . . ?
O1 C38 C37 106.7(5) . . ?
C40 C39 O2 107.9(6) . . ?
C39 C40 C41 110.8(7) . . ?
C40 C41 C42 104.2(5) . . ?
O2 C42 C41 105.9(5) . . ?
O1 Li1 N1 112.2(4) . . ?
O1 Li1 N4 124.8(4) . . ?
N1 Li1 N4 115.6(4) . . ?
O2 Li2 N3 112.8(3) . . ?
O2 Li2 N2 120.3(4) . . ?
N3 Li2 N2 117.9(4) . . ?
C2A C1A C2A 122.2(16) 3_565 . ?
C3A C2A C1A 118.5(13) . . ?
C4A C3A C6A 118.5(13) . . ?
C2A C3A C7A 121.6(13) . . ?
C3A C4A C5A 117.4(14) . . ?
C4A C5A C4A 121.7(18) . 3_565 ?
C1A C6A C3A 116.9(8) . . ?
C3A C6A C3A 126.2(16) . 3_565 ?
C5A C7A C3A 121.2(7) . . ?
C3A C7A C3A 117.6(15) 3_565 . ?
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
O1 C38 1.422(7) . ?
O1 C35 1.453(5) . ?
O1 Li1 1.913(8) . ?
O2 C39 1.428(7) . ?
O2 C42 1.449(6) . ?
O2 Li2 1.923(8) . ?
N1 C7 1.325(5) . ?
N1 C1 1.468(5) . ?
N1 Li1 2.006(8) . ?
N2 C21 1.309(5) . ?
N2 C2 1.462(5) . ?
N2 Li2 1.999(8) . ?
N3 C7 1.354(5) . ?
N3 C12 1.410(5) . ?
N3 Li2 1.995(8) . ?
N4 C21 1.369(5) . ?
N4 C26 1.408(5) . ?
N4 Li1 2.020(8) . ?
C1 C6 1.529(5) . ?
C1 C2 1.546(5) . ?
C2 C3 1.525(5) . ?
C3 C4 1.543(6) . ?
C4 C5 1.522(6) . ?
C5 C6 1.534(6) . ?
C7 C8 1.569(5) . ?
C8 C9 1.521(6) . ?
C8 C11 1.542(6) . ?
C8 C10 1.547(6) . ?
C12 C13 1.410(6) . ?
C12 C17 1.420(6) . ?
C13 C14 1.399(6) . ?
C13 C18 1.506(6) . ?
C14 C15 1.397(6) . ?
C15 C16 1.394(7) . ?
C15 C19 1.501(6) . ?
C16 C17 1.385(6) . ?
C17 C20 1.497(6) . ?
C21 C22 1.563(6) . ?
C22 C23 1.529(7) . ?
C22 C25 1.534(6) . ?
C22 C24 1.538(6) . ?
C26 C27 1.414(6) . ?
C26 C31 1.423(6) . ?
C27 C28 1.387(6) . ?
C27 C32 1.487(6) . ?
C28 C29 1.391(7) . ?
C29 C30 1.392(8) . ?
C29 C33 1.510(6) . ?
C30 C31 1.392(7) . ?
C31 C34 1.498(7) . ?
C35 C36 1.497(8) . ?
C36 C37 1.479(11) . ?
C37 C38 1.466(10) . ?
C39 C40 1.392(11) . ?
C40 C41 1.466(12) . ?
C41 C42 1.499(8) . ?
C1A C6A 1.349(18) . ?
C1A C2A 1.431(16) . ?
C2A C3A 1.288(16) . ?
C3A C4A 1.365(17) . ?
C3A C6A 1.395(13) . ?
C3A C7A 1.455(14) . ?
C4A C5A 1.471(16) . ?
C5A C7A 1.327(18) . ?
