#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006243.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_7006243
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            'C68 H108 Li4 N4 O4'
_chemical_formula_weight         1073.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9896(7)
_cell_length_b                   32.351(2)
_cell_length_c                   19.9026(14)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.309
_cell_measurement_theta_min      2.247
_cell_volume                     7044.7(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40121
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0649
_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          0.1635
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                5672
_reflns_number_total             13822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711100b.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        7044.8(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Li1 Li 0.5818(5) 0.18639(16) 0.6098(2) 0.0514(13) Uani 1 1 d . . .
Li2 Li 0.7073(5) 0.14921(16) 0.6972(3) 0.0586(14) Uani 1 1 d . . .
Li3 Li 0.6878(5) 0.12144(15) 0.8770(2) 0.0486(12) Uani 1 1 d . . .
Li4 Li 0.6249(5) 0.17535(17) 0.7971(3) 0.0595(15) Uani 1 1 d . . .
O1 O 0.67100(19) 0.13601(6) 0.61176(10) 0.0561(6) Uani 1 1 d . . .
O2 O 0.61105(18) 0.19834(6) 0.70877(9) 0.0459(5) Uani 1 1 d . . .
O3 O 0.56231(18) 0.16183(6) 0.87241(9) 0.0496(5) Uani 1 1 d . . .
O4 O 0.74818(17) 0.13452(6) 0.78863(9) 0.0453(5) Uani 1 1 d . . .
N1 N 0.4102(2) 0.16411(7) 0.61244(12) 0.0478(6) Uani 1 1 d . . .
N2 N 0.5173(3) 0.21954(10) 0.52150(14) 0.0673(8) Uani 1 1 d . . .
N3 N 0.5898(2) 0.07067(7) 0.84701(11) 0.0429(6) Uani 1 1 d . . .
N4 N 0.7548(3) 0.08788(8) 0.96480(12) 0.0559(7) Uani 1 1 d . . .
C1 C 0.6263(3) 0.11278(9) 0.55988(15) 0.0514(8) Uani 1 1 d . . .
C2 C 0.7031(3) 0.09558(10) 0.51335(15) 0.0556(9) Uani 1 1 d . . .
C3 C 0.6460(4) 0.07440(10) 0.45855(17) 0.0651(10) Uani 1 1 d . . .
H3A H 0.6954 0.0640 0.4271 0.078 Uiso 1 1 calc R . .
C4 C 0.5217(4) 0.06755(10) 0.44693(17) 0.0667(10) Uani 1 1 d . . .
C5 C 0.4501(3) 0.08332(10) 0.49466(18) 0.0655(10) Uani 1 1 d . . .
H5A H 0.3661 0.0791 0.4891 0.079 Uiso 1 1 calc R . .
C6 C 0.5001(3) 0.10524(9) 0.55059(16) 0.0533(8) Uani 1 1 d . . .
C7 C 0.4206(3) 0.11910(9) 0.60410(17) 0.0596(9) Uani 1 1 d . . .
H7A H 0.3393 0.1079 0.5934 0.072 Uiso 1 1 calc R . .
H7B H 0.4529 0.1073 0.6469 0.072 Uiso 1 1 calc R . .
C8 C 0.3673(3) 0.17476(9) 0.67866(16) 0.0528(8) Uani 1 1 d . . .
H8A H 0.4018 0.1553 0.7123 0.063 Uiso 1 1 calc R . .
H8B H 0.2790 0.1720 0.6757 0.063 Uiso 1 1 calc R . .
C9 C 0.4018(3) 0.21803(8) 0.70136(14) 0.0434(7) Uani 1 1 d . . .
C10 C 0.3122(3) 0.24685(9) 0.71091(15) 0.0490(8) Uani 1 1 d . . .
H10A H 0.2305 0.2395 0.7016 0.059 Uiso 1 1 calc R . .
C11 C 0.3409(3) 0.28665(9) 0.73419(15) 0.0474(8) Uani 1 1 d . . .
C12 C 0.4640(3) 0.29642(9) 0.74479(15) 0.0500(8) Uani 1 1 d . . .
H12A H 0.4847 0.3232 0.7583 0.060 Uiso 1 1 calc R . .
C13 C 0.5590(3) 0.26891(9) 0.73665(14) 0.0437(7) Uani 1 1 d . . .
C14 C 0.5264(3) 0.22821(9) 0.71549(13) 0.0425(7) Uani 1 1 d . . .
C15 C 0.3352(3) 0.18431(11) 0.55702(17) 0.0622(9) Uani 1 1 d . . .
H15A H 0.2694 0.1658 0.5408 0.075 Uiso 1 1 calc R . .
H15B H 0.2988 0.2090 0.5741 0.075 Uiso 1 1 calc R . .
C16 C 0.4049(4) 0.19566(14) 0.50044(19) 0.0848(12) Uani 1 1 d . . .
H16A H 0.3530 0.2120 0.4684 0.102 Uiso 1 1 calc R . .
H16B H 0.4273 0.1707 0.4776 0.102 Uiso 1 1 calc R . .
C17 C 0.5948(4) 0.21544(16) 0.4655(2) 0.1133(17) Uani 1 1 d . . .
H17A H 0.5598 0.2311 0.4275 0.170 Uiso 1 1 calc R . .
H17B H 0.5999 0.1869 0.4531 0.170 Uiso 1 1 calc R . .
H17C H 0.6752 0.2257 0.4794 0.170 Uiso 1 1 calc R . .
C18 C 0.4929(5) 0.26242(13) 0.5339(2) 0.1161(17) Uani 1 1 d . . .
H18A H 0.4635 0.2756 0.4922 0.174 Uiso 1 1 calc R . .
H18B H 0.5667 0.2757 0.5522 0.174 Uiso 1 1 calc R . .
H18C H 0.4322 0.2646 0.5654 0.174 Uiso 1 1 calc R . .
C19 C 0.4645(4) 0.04477(13) 0.3846(2) 0.0891(13) Uani 1 1 d . . .
C20 C 0.3589(8) 0.0207(3) 0.3971(3) 0.249(5) Uani 1 1 d . . .
H20A H 0.2935 0.0389 0.4066 0.373 Uiso 1 1 calc R . .
H20B H 0.3788 0.0029 0.4351 0.373 Uiso 1 1 calc R . .
H20C H 0.3338 0.0044 0.3580 0.373 Uiso 1 1 calc R . .
C21 C 0.4470(11) 0.0702(2) 0.3288(3) 0.330(8) Uani 1 1 d . . .
H21A H 0.3919 0.0921 0.3378 0.495 Uiso 1 1 calc R . .
H21B H 0.4128 0.0544 0.2908 0.495 Uiso 1 1 calc R . .
H21C H 0.5239 0.0816 0.3191 0.495 Uiso 1 1 calc R . .
C22 C 0.5500(8) 0.0095(3) 0.3693(5) 0.295(6) Uani 1 1 d . . .
H22A H 0.5159 -0.0053 0.3302 0.442 Uiso 1 1 calc R . .
H22B H 0.5595 -0.0090 0.4072 0.442 Uiso 1 1 calc R . .
H22C H 0.6282 0.0206 0.3610 0.442 Uiso 1 1 calc R . .
C23 C 0.8422(3) 0.09912(11) 0.52459(17) 0.0663(10) Uani 1 1 d . . .
C24 C 0.9073(4) 0.07718(14) 0.4688(2) 0.1045(15) Uani 1 1 d . . .
H24A H 0.8840 0.0486 0.4667 0.157 Uiso 1 1 calc R . .
H24B H 0.9942 0.0793 0.4790 0.157 Uiso 1 1 calc R . .
H24C H 0.8841 0.0901 0.4261 0.157 Uiso 1 1 calc R . .
C25 C 0.8873(4) 0.07845(12) 0.59150(19) 0.0828(12) Uani 1 1 d . . .
H25A H 0.8490 0.0913 0.6276 0.124 Uiso 1 1 calc R . .
H25B H 0.9743 0.0815 0.5994 0.124 Uiso 1 1 calc R . .
H25C H 0.8668 0.0496 0.5895 0.124 Uiso 1 1 calc R . .
C26 C 0.8829(4) 0.14454(12) 0.5253(2) 0.0843(12) Uani 1 1 d . . .
H26A H 0.8451 0.1592 0.5598 0.127 Uiso 1 1 calc R . .
H26B H 0.8590 0.1568 0.4822 0.127 Uiso 1 1 calc R . .
H26C H 0.9702 0.1460 0.5344 0.127 Uiso 1 1 calc R . .
C27 C 0.2425(3) 0.31864(10) 0.74687(16) 0.0565(9) Uani 1 1 d . . .
C28 C 0.1243(5) 0.29986(18) 0.7540(5) 0.239(5) Uani 1 1 d . . .
H28A H 0.0661 0.3210 0.7619 0.359 Uiso 1 1 calc R . .
H28B H 0.1314 0.2810 0.7914 0.359 Uiso 1 1 calc R . .
H28C H 0.0973 0.2851 0.7135 0.359 Uiso 1 1 calc R . .
C29 C 0.2343(7) 0.3499(2) 0.6942(4) 0.231(5) Uani 1 1 d . . .
H29A H 0.1725 0.3697 0.7027 0.347 Uiso 1 1 calc R . .
H29B H 0.2134 0.3370 0.6512 0.347 Uiso 1 1 calc R . .
H29C H 0.3116 0.3637 0.6939 0.347 Uiso 1 1 calc R . .
C30 C 0.2751(5) 0.3406(2) 0.8121(3) 0.181(3) Uani 1 1 d . . .
H30A H 0.2128 0.3604 0.8194 0.271 Uiso 1 1 calc R . .
H30B H 0.3519 0.3545 0.8104 0.271 Uiso 1 1 calc R . .
H30C H 0.2817 0.3209 0.8483 0.271 Uiso 1 1 calc R . .
C31 C 0.6929(3) 0.28220(10) 0.75119(16) 0.0535(8) Uani 1 1 d . . .
C32 C 0.7617(3) 0.27581(11) 0.68865(17) 0.0687(10) Uani 1 1 d . . .
H32A H 0.7559 0.2473 0.6751 0.103 Uiso 1 1 calc R . .
H32B H 0.8461 0.2831 0.6990 0.103 Uiso 1 1 calc R . .
H32C H 0.7263 0.2930 0.6526 0.103 Uiso 1 1 calc R . .
C33 C 0.7552(3) 0.25691(12) 0.80983(17) 0.0730(11) Uani 1 1 d . . .
H33A H 0.7494 0.2280 0.7990 0.109 Uiso 1 1 calc R . .
H33B H 0.7155 0.2622 0.8499 0.109 Uiso 1 1 calc R . .
H33C H 0.8397 0.2647 0.8173 0.109 Uiso 1 1 calc R . .
C34 C 0.7052(4) 0.32788(11) 0.7709(2) 0.0872(13) Uani 1 1 d . . .
H34A H 0.6628 0.3329 0.8102 0.131 Uiso 1 1 calc R . .
H34B H 0.6704 0.3447 0.7343 0.131 Uiso 1 1 calc R . .
H34C H 0.7901 0.3347 0.7807 0.131 Uiso 1 1 calc R . .
C35 C 0.4810(3) 0.14840(9) 0.91345(14) 0.0427(7) Uani 1 1 d . . .
C36 C 0.4484(3) 0.17214(8) 0.96893(14) 0.0442(7) Uani 1 1 d . . .
C37 C 0.3730(3) 0.15358(9) 1.01229(15) 0.0477(8) Uani 1 1 d . . .
H37A H 0.3526 0.1689 1.0492 0.057 Uiso 1 1 calc R . .
C38 C 0.3253(3) 0.11366(9) 1.00462(15) 0.0466(8) Uani 1 1 d . . .
C39 C 0.3531(3) 0.09247(9) 0.94781(15) 0.0484(8) Uani 1 1 d . . .
H39A H 0.3196 0.0664 0.9394 0.058 Uiso 1 1 calc R . .
C40 C 0.4296(3) 0.10893(9) 0.90264(14) 0.0431(7) Uani 1 1 d . . .
C41 C 0.4600(3) 0.08405(10) 0.84222(15) 0.0501(8) Uani 1 1 d . . .
H41A H 0.4078 0.0598 0.8380 0.060 Uiso 1 1 calc R . .
H41B H 0.4427 0.1006 0.8018 0.060 Uiso 1 1 calc R . .
C42 C 0.6285(3) 0.05819(9) 0.78051(14) 0.0482(8) Uani 1 1 d . . .
H42A H 0.5890 0.0758 0.7456 0.058 Uiso 1 1 calc R . .
H42B H 0.6030 0.0299 0.7708 0.058 Uiso 1 1 calc R . .
C43 C 0.7653(3) 0.06137(9) 0.77967(14) 0.0448(7) Uani 1 1 d . . .
C44 C 0.8363(3) 0.02633(10) 0.77418(15) 0.0521(8) Uani 1 1 d . . .
H44A H 0.7981 0.0007 0.7698 0.063 Uiso 1 1 calc R . .
C45 C 0.9629(3) 0.02835(10) 0.77498(15) 0.0554(9) Uani 1 1 d . . .
C46 C 1.0146(3) 0.06738(10) 0.78278(16) 0.0560(9) Uani 1 1 d . . .
H46A H 1.0993 0.0693 0.7842 0.067 Uiso 1 1 calc R . .
C47 C 0.9491(3) 0.10387(9) 0.78867(14) 0.0460(8) Uani 1 1 d . . .
C48 C 0.8203(3) 0.10073(9) 0.78535(13) 0.0425(7) Uani 1 1 d . . .
C49 C 0.6178(3) 0.03894(9) 0.89858(15) 0.0511(8) Uani 1 1 d . . .
H49A H 0.6831 0.0215 0.8852 0.061 Uiso 1 1 calc R . .
H49B H 0.5463 0.0217 0.9015 0.061 Uiso 1 1 calc R . .
C50 C 0.6559(3) 0.05728(10) 0.96758(16) 0.0580(9) Uani 1 1 d . . .
H50A H 0.5858 0.0705 0.9848 0.070 Uiso 1 1 calc R . .
H50B H 0.6832 0.0353 0.9985 0.070 Uiso 1 1 calc R . .
C51 C 0.7662(4) 0.11287(12) 1.02658(18) 0.0904(13) Uani 1 1 d . . .
H51A H 0.7976 0.0960 1.0640 0.136 Uiso 1 1 calc R . .
H51B H 0.6874 0.1235 1.0349 0.136 Uiso 1 1 calc R . .
H51C H 0.8211 0.1355 1.0213 0.136 Uiso 1 1 calc R . .
C52 C 0.8714(3) 0.06682(11) 0.95762(18) 0.0723(10) Uani 1 1 d . . .
H52A H 0.8975 0.0526 0.9988 0.108 Uiso 1 1 calc R . .
H52B H 0.9320 0.0868 0.9481 0.108 Uiso 1 1 calc R . .
H52C H 0.8608 0.0473 0.9212 0.108 Uiso 1 1 calc R . .
C53 C 0.2478(3) 0.09579(9) 1.05715(17) 0.0554(9) Uani 1 1 d . . .
C54 C 0.1961(3) 0.05327(10) 1.0361(2) 0.0767(12) Uani 1 1 d . . .
H54A H 0.1454 0.0557 0.9943 0.115 Uiso 1 1 calc R . .
H54B H 0.1483 0.0429 1.0704 0.115 Uiso 1 1 calc R . .
H54C H 0.2622 0.0346 1.0303 0.115 Uiso 1 1 calc R . .
C55 C 0.3278(4) 0.09109(13) 1.12422(19) 0.0868(13) Uani 1 1 d . . .
H55A H 0.3955 0.0732 1.1179 0.130 Uiso 1 1 calc R . .
H55B H 0.2800 0.0794 1.1575 0.130 Uiso 1 1 calc R . .
H55C H 0.3577 0.1177 1.1392 0.130 Uiso 1 1 calc R . .
C56 C 0.1399(3) 0.12445(10) 1.06773(18) 0.0661(10) Uani 1 1 d . . .
H56A H 0.0888 0.1271 1.0261 0.099 Uiso 1 1 calc R . .
H56B H 0.1703 0.1512 1.0820 0.099 Uiso 1 1 calc R . .
H56C H 0.0933 0.1130 1.1016 0.099 Uiso 1 1 calc R . .
C57 C 0.4905(3) 0.21709(9) 0.97829(16) 0.0528(8) Uani 1 1 d . . .
C58 C 0.4428(4) 0.23715(10) 1.04038(18) 0.0741(11) Uani 1 1 d . . .
H58A H 0.3551 0.2361 1.0363 0.111 Uiso 1 1 calc R . .
H58B H 0.4691 0.2654 1.0436 0.111 Uiso 1 1 calc R . .
H58C H 0.4742 0.2225 1.0802 0.111 Uiso 1 1 calc R . .
C59 C 0.4413(4) 0.24217(10) 0.91618(17) 0.0737(11) Uani 1 1 d . . .
H59A H 0.4694 0.2301 0.8764 0.111 Uiso 1 1 calc R . .
H59B H 0.4700 0.2701 0.9208 0.111 Uiso 1 1 calc R . .
H59C H 0.3536 0.2419 0.9125 0.111 Uiso 1 1 calc R . .
C60 C 0.6299(3) 0.22032(11) 0.98777(19) 0.0725(10) Uani 1 1 d . . .
H60A H 0.6639 0.2083 0.9496 0.109 Uiso 1 1 calc R . .
H60B H 0.6601 0.2058 1.0280 0.109 Uiso 1 1 calc R . .
H60C H 0.6533 0.2489 0.9916 0.109 Uiso 1 1 calc R . .
C61 C 1.0424(3) -0.00986(11) 0.7673(2) 0.0701(10) Uani 1 1 d . . .
C62 C 1.1296(6) -0.01528(19) 0.8283(4) 0.199(3) Uani 1 1 d . . .
H62A H 1.1790 -0.0393 0.8230 0.298 Uiso 1 1 calc R . .
H62B H 1.0851 -0.0187 0.8672 0.298 Uiso 1 1 calc R . .
H62C H 1.1812 0.0086 0.8342 0.298 Uiso 1 1 calc R . .
C63 C 0.9701(5) -0.04888(15) 0.7606(5) 0.205(4) Uani 1 1 d . . .
H63A H 1.0242 -0.0718 0.7563 0.307 Uiso 1 1 calc R . .
H63B H 0.9126 -0.0473 0.7213 0.307 Uiso 1 1 calc R . .
H63C H 0.9270 -0.0526 0.8000 0.307 Uiso 1 1 calc R . .
C64 C 1.1142(7) -0.00472(18) 0.7087(3) 0.209(4) Uani 1 1 d . . .
H64A H 1.1643 -0.0287 0.7043 0.313 Uiso 1 1 calc R . .
H64B H 1.1652 0.0193 0.7151 0.313 Uiso 1 1 calc R . .
H64C H 1.0597 -0.0014 0.6684 0.313 Uiso 1 1 calc R . .
C65 C 1.0150(3) 0.14589(10) 0.79619(16) 0.0543(8) Uani 1 1 d . . .
C66 C 0.9862(3) 0.16750(11) 0.86097(18) 0.0757(11) Uani 1 1 d . . .
H66A H 1.0096 0.1500 0.8989 0.113 Uiso 1 1 calc R . .
H66B H 0.9001 0.1731 0.8590 0.113 Uiso 1 1 calc R . .
H66C H 1.0307 0.1930 0.8657 0.113 Uiso 1 1 calc R . .
C67 C 0.9776(3) 0.17360(10) 0.73550(17) 0.0692(10) Uani 1 1 d . . .
H67A H 0.8905 0.1773 0.7313 0.104 Uiso 1 1 calc R . .
H67B H 1.0018 0.1609 0.6952 0.104 Uiso 1 1 calc R . .
H67C H 1.0169 0.2000 0.7418 0.104 Uiso 1 1 calc R . .
C68 C 1.1554(3) 0.14120(12) 0.8009(2) 0.0863(13) Uani 1 1 d . . .
H68A H 1.1819 0.1239 0.8387 0.129 Uiso 1 1 calc R . .
H68B H 1.1929 0.1679 0.8069 0.129 Uiso 1 1 calc R . .
H68C H 1.1787 0.1289 0.7602 0.129 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
O1 Li1 O2 96.3(2) . . ?
O1 Li1 N1 100.0(2) . . ?
O2 Li1 N1 96.1(2) . . ?
O1 Li1 N2 125.6(3) . . ?
O2 Li1 N2 136.6(3) . . ?
N1 Li1 N2 87.8(2) . . ?
O1 Li1 Li2 45.94(18) . . ?
O2 Li1 Li2 50.57(17) . . ?
N1 Li1 Li2 105.8(3) . . ?
N2 Li1 Li2 164.6(3) . . ?
O1 Li1 C14 125.7(2) . . ?
O2 Li1 C14 30.57(11) . . ?
N1 Li1 C14 82.86(19) . . ?
N2 Li1 C14 108.6(2) . . ?
Li2 Li1 C14 80.8(2) . . ?
O1 Li1 C1 28.59(12) . . ?
O2 Li1 C1 121.6(2) . . ?
N1 Li1 C1 84.0(2) . . ?
N2 Li1 C1 101.7(2) . . ?
Li2 Li1 C1 73.2(2) . . ?
C14 Li1 C1 146.3(2) . . ?
O1 Li2 O4 151.4(3) . . ?
O1 Li2 O2 103.7(3) . . ?
O4 Li2 O2 100.0(2) . . ?
O1 Li2 Li4 144.2(3) . . ?
O4 Li2 Li4 50.94(19) . . ?
O2 Li2 Li4 50.38(18) . . ?
O1 Li2 Li1 50.83(19) . . ?
O4 Li2 Li1 151.4(3) . . ?
O2 Li2 Li1 53.12(19) . . ?
Li4 Li2 Li1 100.6(3) . . ?
O1 Li2 C48 124.0(3) . . ?
O4 Li2 C48 30.59(12) . . ?
O2 Li2 C48 130.6(2) . . ?
Li4 Li2 C48 81.2(2) . . ?
Li1 Li2 C48 171.7(3) . . ?
O3 Li3 O4 96.5(2) . . ?
O3 Li3 N3 100.4(2) . . ?
O4 Li3 N3 97.2(2) . . ?
O3 Li3 N4 125.8(3) . . ?
O4 Li3 N4 135.9(3) . . ?
N3 Li3 N4 87.8(2) . . ?
O3 Li3 Li4 46.30(17) . . ?
O4 Li3 Li4 50.29(17) . . ?
N3 Li3 Li4 106.3(3) . . ?
N4 Li3 Li4 164.5(3) . . ?
O3 Li3 C48 127.8(2) . . ?
O4 Li3 C48 32.16(11) . . ?
N3 Li3 C48 84.19(19) . . ?
N4 Li3 C48 106.2(2) . . ?
Li4 Li3 C48 82.2(2) . . ?
O3 Li3 C35 29.71(11) . . ?
O4 Li3 C35 123.4(2) . . ?
N3 Li3 C35 84.24(19) . . ?
N4 Li3 C35 100.7(2) . . ?
Li4 Li3 C35 74.8(2) . . ?
C48 Li3 C35 150.2(2) . . ?
O3 Li4 O2 151.6(4) . . ?
O3 Li4 O4 103.9(3) . . ?
O2 Li4 O4 100.7(2) . . ?
O3 Li4 Li2 145.1(3) . . ?
O2 Li4 Li2 51.64(18) . . ?
O4 Li4 Li2 50.32(18) . . ?
O3 Li4 Li3 51.04(18) . . ?
O2 Li4 Li3 152.1(3) . . ?
O4 Li4 Li3 52.97(18) . . ?
Li2 Li4 Li3 100.5(3) . . ?
O3 Li4 C14 122.4(3) . . ?
O2 Li4 C14 31.80(12) . . ?
O4 Li4 C14 132.5(2) . . ?
Li2 Li4 C14 83.1(2) . . ?
Li3 Li4 C14 171.3(3) . . ?
C1 O1 Li2 156.6(3) . . ?
C1 O1 Li1 108.4(2) . . ?
Li2 O1 Li1 83.2(2) . . ?
C14 O2 Li4 100.6(2) . . ?
C14 O2 Li2 169.9(3) . . ?
Li4 O2 Li2 78.0(2) . . ?
C14 O2 Li1 100.7(2) . . ?
Li4 O2 Li1 145.6(2) . . ?
Li2 O2 Li1 76.3(2) . . ?
C35 O3 Li4 159.4(3) . . ?
C35 O3 Li3 105.7(2) . . ?
Li4 O3 Li3 82.7(2) . . ?
C48 O4 Li2 104.1(2) . . ?
C48 O4 Li4 169.9(2) . . ?
Li2 O4 Li4 78.7(2) . . ?
C48 O4 Li3 96.7(2) . . ?
Li2 O4 Li3 146.8(3) . . ?
Li4 O4 Li3 76.7(2) . . ?
C15 N1 C7 113.6(3) . . ?
C15 N1 C8 111.2(2) . . ?
C7 N1 C8 111.4(2) . . ?
C15 N1 Li1 106.3(2) . . ?
C7 N1 Li1 105.5(2) . . ?
C8 N1 Li1 108.4(2) . . ?
C18 N2 C17 110.3(3) . . ?
C18 N2 C16 112.7(3) . . ?
C17 N2 C16 105.4(3) . . ?
C18 N2 Li1 113.5(3) . . ?
C17 N2 Li1 114.2(3) . . ?
C16 N2 Li1 100.1(2) . . ?
C49 N3 C42 112.1(2) . . ?
C49 N3 C41 112.8(2) . . ?
C42 N3 C41 112.1(2) . . ?
C49 N3 Li3 106.9(2) . . ?
C42 N3 Li3 107.1(2) . . ?
C41 N3 Li3 105.3(2) . . ?
C51 N4 C52 109.3(3) . . ?
C51 N4 C50 110.1(3) . . ?
C52 N4 C50 110.2(2) . . ?
C51 N4 Li3 113.8(2) . . ?
C52 N4 Li3 113.2(2) . . ?
C50 N4 Li3 100.0(2) . . ?
O1 C1 C6 119.2(3) . . ?
O1 C1 C2 121.8(3) . . ?
C6 C1 C2 119.0(3) . . ?
O1 C1 Li1 43.02(17) . . ?
C6 C1 Li1 89.5(2) . . ?
C2 C1 Li1 137.6(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 C23 121.7(3) . . ?
C1 C2 C23 121.4(3) . . ?
C4 C3 C2 125.3(3) . . ?
C4 C3 H3A 117.3 . . ?
C2 C3 H3A 117.3 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C19 122.6(4) . . ?
C5 C4 C19 121.1(4) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 119.1(3) . . ?
N1 C7 C6 115.5(3) . . ?
N1 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 112.9(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 120.4(3) . . ?
C10 C9 C8 120.3(3) . . ?
C14 C9 C8 119.3(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 C27 120.9(3) . . ?
C10 C11 C27 122.4(3) . . ?
C11 C12 C13 124.6(3) . . ?
C11 C12 H12A 117.7 . . ?
C13 C12 H12A 117.7 . . ?
C12 C13 C14 117.2(3) . . ?
C12 C13 C31 121.0(3) . . ?
C14 C13 C31 121.8(3) . . ?
O2 C14 C9 118.4(3) . . ?
O2 C14 C13 122.3(3) . . ?
C9 C14 C13 119.3(3) . . ?
O2 C14 Li4 47.60(16) . . ?
C9 C14 Li4 108.6(2) . . ?
C13 C14 Li4 110.9(2) . . ?
O2 C14 Li1 48.71(16) . . ?
C9 C14 Li1 90.8(2) . . ?
C13 C14 Li1 130.3(2) . . ?
Li4 C14 Li1 92.79(19) . . ?
C16 C15 N1 113.1(3) . . ?
C16 C15 H15A 109.0 . . ?
N1 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
N1 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 N2 113.2(3) . . ?
C15 C16 H16A 108.9 . . ?
N2 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
N2 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 114.0(6) . . ?
C21 C19 C4 112.5(4) . . ?
C20 C19 C4 113.5(4) . . ?
C21 C19 C22 109.0(7) . . ?
C20 C19 C22 98.7(6) . . ?
C4 C19 C22 108.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C23 C25 109.4(3) . . ?
C2 C23 C26 111.1(3) . . ?
C25 C23 C26 109.9(3) . . ?
C2 C23 C24 112.6(3) . . ?
C25 C23 C24 106.9(3) . . ?
C26 C23 C24 106.9(3) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 111.5(5) . . ?
C28 C27 C30 104.9(5) . . ?
C29 C27 C30 106.9(5) . . ?
C28 C27 C11 112.6(3) . . ?
C29 C27 C11 110.3(3) . . ?
C30 C27 C11 110.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 107.5(3) . . ?
C32 C31 C33 109.2(3) . . ?
C34 C31 C33 107.3(3) . . ?
C32 C31 C13 110.3(3) . . ?
C34 C31 C13 112.2(3) . . ?
C33 C31 C13 110.2(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C40 118.9(3) . . ?
O3 C35 C36 122.1(3) . . ?
C40 C35 C36 119.0(3) . . ?
O3 C35 Li3 44.57(16) . . ?
C40 C35 Li3 90.1(2) . . ?
C36 C35 Li3 133.6(2) . . ?
C37 C36 C35 117.3(3) . . ?
C37 C36 C57 121.8(3) . . ?
C35 C36 C57 120.9(2) . . ?
C36 C37 C38 124.9(3) . . ?
C36 C37 H37A 117.6 . . ?
C38 C37 H37A 117.6 . . ?
C39 C38 C37 116.0(3) . . ?
C39 C38 C53 123.7(3) . . ?
C37 C38 C53 120.3(3) . . ?
C38 C39 C40 122.1(3) . . ?
C38 C39 H39A 118.9 . . ?
C40 C39 H39A 118.9 . . ?
C39 C40 C35 120.4(3) . . ?
C39 C40 C41 120.1(3) . . ?
C35 C40 C41 119.4(3) . . ?
N3 C41 C40 112.7(2) . . ?
N3 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
N3 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N3 C42 C43 111.2(2) . . ?
N3 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
N3 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C48 120.3(3) . . ?
C44 C43 C42 120.9(3) . . ?
C48 C43 C42 118.8(3) . . ?
C43 C44 C45 122.0(3) . . ?
C43 C44 H44A 119.0 . . ?
C45 C44 H44A 119.0 . . ?
C46 C45 C44 116.3(3) . . ?
C46 C45 C61 121.0(3) . . ?
C44 C45 C61 122.7(3) . . ?
C45 C46 C47 124.8(3) . . ?
C45 C46 H46A 117.6 . . ?
C47 C46 H46A 117.6 . . ?
C46 C47 C48 117.3(3) . . ?
C46 C47 C65 120.9(3) . . ?
C48 C47 C65 121.8(3) . . ?
O4 C48 C43 119.0(3) . . ?
O4 C48 C47 121.8(3) . . ?
C43 C48 C47 119.2(3) . . ?
O4 C48 Li3 51.16(16) . . ?
C43 C48 Li3 91.5(2) . . ?
C47 C48 Li3 126.1(2) . . ?
O4 C48 Li2 45.34(16) . . ?
C43 C48 Li2 108.6(2) . . ?
C47 C48 Li2 113.8(2) . . ?
Li3 C48 Li2 93.25(19) . . ?
N3 C49 C50 112.5(2) . . ?
N3 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
N3 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
N4 C50 C49 111.7(3) . . ?
N4 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
N4 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C38 C53 C54 111.7(3) . . ?
C38 C53 C56 110.7(2) . . ?
C54 C53 C56 108.0(3) . . ?
C38 C53 C55 108.9(3) . . ?
C54 C53 C55 108.5(3) . . ?
C56 C53 C55 109.1(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 C57 C58 106.7(3) . . ?
C60 C57 C36 111.6(3) . . ?
C58 C57 C36 112.2(2) . . ?
C60 C57 C59 109.7(3) . . ?
C58 C57 C59 107.7(3) . . ?
C36 C57 C59 108.9(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 C61 C62 107.9(5) . . ?
C64 C61 C63 110.2(5) . . ?
C62 C61 C63 105.7(5) . . ?
C64 C61 C45 109.9(3) . . ?
C62 C61 C45 110.2(4) . . ?
C63 C61 C45 112.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C67 109.7(3) . . ?
C66 C65 C47 110.7(3) . . ?
C67 C65 C47 110.6(3) . . ?
C66 C65 C68 106.2(3) . . ?
C67 C65 C68 107.4(3) . . ?
C47 C65 C68 112.1(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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 O1 1.900(6) . ?
Li1 O2 2.004(5) . ?
Li1 N1 2.024(6) . ?
Li1 N2 2.123(6) . ?
Li1 Li2 2.434(7) . ?
Li1 C14 2.621(6) . ?
Li1 C1 2.643(6) . ?
Li2 O1 1.762(5) . ?
Li2 O4 1.894(6) . ?
Li2 O2 1.935(6) . ?
Li2 Li4 2.414(7) . ?
Li2 C48 2.583(6) . ?
Li3 O3 1.896(5) . ?
Li3 O4 1.983(5) . ?
Li3 N3 2.023(6) . ?
Li3 N4 2.129(5) . ?
Li3 Li4 2.418(7) . ?
Li3 C48 2.529(5) . ?
Li3 C35 2.600(6) . ?
Li4 O3 1.763(5) . ?
Li4 O2 1.901(5) . ?
Li4 O4 1.911(6) . ?
Li4 C14 2.530(6) . ?
O1 C1 1.333(3) . ?
O2 C14 1.357(3) . ?
O3 C35 1.339(3) . ?
O4 C48 1.355(3) . ?
N1 C15 1.467(4) . ?
N1 C7 1.471(4) . ?
N1 C8 1.482(4) . ?
N2 C18 1.438(5) . ?
N2 C17 1.470(5) . ?
N2 C16 1.485(5) . ?
N3 C49 1.464(4) . ?
N3 C42 1.484(3) . ?
N3 C41 1.485(3) . ?
N4 C51 1.467(4) . ?
N4 C52 1.470(4) . ?
N4 C50 1.476(4) . ?
C1 C6 1.404(4) . ?
C1 C2 1.424(4) . ?
C2 C3 1.388(4) . ?
C2 C23 1.528(5) . ?
C3 C4 1.382(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(5) . ?
C4 C19 1.526(5) . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.507(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.382(4) . ?
C9 C14 1.411(4) . ?
C10 C11 1.394(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(4) . ?
C11 C27 1.535(4) . ?
C12 C13 1.392(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.418(4) . ?
C13 C31 1.535(4) . ?
C15 C16 1.466(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.380(7) . ?
C19 C20 1.438(7) . ?
C19 C22 1.527(8) . ?
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 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.530(5) . ?
C23 C26 1.536(5) . ?
C23 C24 1.548(5) . ?
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 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.453(6) . ?
C27 C29 1.453(6) . ?
C27 C30 1.493(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.529(4) . ?
C31 C34 1.532(4) . ?
C31 C33 1.533(4) . ?
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 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C40 1.404(4) . ?
C35 C36 1.418(4) . ?
C36 C37 1.388(4) . ?
C36 C57 1.532(4) . ?
C37 C38 1.397(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.381(4) . ?
C38 C53 1.523(4) . ?
C39 C40 1.393(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.510(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.508(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.386(4) . ?
C43 C48 1.410(4) . ?
C44 C45 1.392(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.388(4) . ?
C45 C61 1.530(4) . ?
C46 C47 1.394(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.414(4) . ?
C47 C65 1.541(4) . ?
C49 C50 1.518(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.532(4) . ?
C53 C56 1.535(4) . ?
C53 C55 1.535(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C60 1.530(5) . ?
C57 C58 1.531(4) . ?
C57 C59 1.534(4) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C64 1.478(6) . ?
C61 C62 1.485(7) . ?
C61 C63 1.491(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.526(4) . ?
C65 C67 1.529(4) . ?
C65 C68 1.545(4) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
