#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017214
loop_
_publ_author_name
'Lee, Darren S.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
'Zhan, Shuzhong'
_publ_section_title
;Two related lithium calixarene complexes,
 [p-tert-butylcalix[4]arene(OMe)(OH)₂(OLi)]₂·4MeCN and
 {p-tert-butylcalix[4]arene(OH)₂(OLi)[OLi(NCMe)₂]}₂·8MeCN,
 determined using synchrotron radiation
;
_journal_coeditor_code           EG3021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m291
_journal_page_last               m295
_journal_paper_doi               10.1107/S0108270109025311
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Li4 (C44 H54 O4)2 (C2 H3 N)4], 8C2 H3 N'
_chemical_formula_moiety         'C96 H120 Li4 N4 O8, 8(C2 H3 N)'
_chemical_formula_sum            'C112 H144 Li4 N12 O8'
_chemical_formula_weight         1814.16
_chemical_name_common
;
{p-tert-butylcalix[4]arene(OH)₂(OLi)[OLi(NCMe)₂]}₂.8MeCN
;
_chemical_name_systematic
;
Tetraacetonitrilebis(μ-5,11,17,23-tetra-tert-butyl-26,28-dihydroxy-
25,27-dioxidocalix[4]arene)tetralithium(I) acetonitrile octasolvate
;
_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 except H2 and H4 coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.035(2)
_cell_angle_beta                 94.097(2)
_cell_angle_gamma                115.286(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8190(12)
_cell_length_b                   13.5649(13)
_cell_length_c                   18.223(3)
_cell_measurement_reflns_used    1271
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      3.73
_cell_volume                     2687.5(6)
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Version 6.10; Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8466
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15630
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Version 2.10; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.239
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4\^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0771P)\^2\^+0.0000P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                4532
_reflns_number_total             7870
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3021.cif
_cod_data_source_block           II
_cod_original_cell_volume        2687.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017214
_cod_database_fobs_code          2017214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.9268(6) 0.4028(5) 0.9851(4) 0.0430(17) Uani d . 1 . .
Li Li2 0.8047(5) 0.5768(5) 0.9635(3) 0.0320(14) Uani d . 1 . .
O O1 0.83884(18) 0.52342(18) 0.86567(13) 0.0267(6) Uani d . 1 . .
O O2 0.8311(2) 0.3393(2) 0.88146(14) 0.0309(6) Uani d . 1 . .
H H2 0.841(3) 0.401(3) 0.877(2) 0.037 Uiso d . 1 . .
O O3 1.09210(19) 0.45547(18) 0.96967(13) 0.0315(6) Uani d . 1 . .
O O4 1.0586(2) 0.6357(2) 0.92266(14) 0.0363(7) Uani d . 1 . .
H H4 0.979(3) 0.599(3) 0.899(2) 0.044 Uiso d . 1 . .
C C1 0.8069(3) 0.5172(3) 0.79141(19) 0.0240(8) Uani d . 1 . .
C C2 0.8662(3) 0.6128(3) 0.7670(2) 0.0248(8) Uani d . 1 . .
C C3 0.8365(3) 0.6024(3) 0.6898(2) 0.0280(9) Uani d . 1 . .
H H3 0.8777 0.6675 0.6742 0.034 Uiso calc R 1 . .
C C4 0.7481(3) 0.5000(3) 0.6335(2) 0.0283(9) Uani d . 1 . .
C C5 0.6892(3) 0.4076(3) 0.6601(2) 0.0271(8) Uani d . 1 . .
H H5 0.6278 0.3373 0.6239 0.033 Uiso calc R 1 . .
C C6 0.7159(3) 0.4137(3) 0.7369(2) 0.0237(8) Uani d . 1 . .
C C7 0.7195(3) 0.4942(3) 0.5486(2) 0.0342(9) Uani d . 1 . .
C C8 0.6208(4) 0.3759(3) 0.4971(2) 0.0523(12) Uani d . 1 . .
H H8A 0.6453 0.3163 0.4960 0.078 Uiso calc R 1 . .
H H8B 0.6042 0.3762 0.4439 0.078 Uiso calc R 1 . .
H H8C 0.5494 0.3589 0.5183 0.078 Uiso calc R 1 . .
C C9 0.6790(4) 0.5857(3) 0.5482(2) 0.0546(12) Uani d . 1 . .
H H9A 0.6063 0.5675 0.5680 0.082 Uiso calc R 1 . .
H H9B 0.6639 0.5854 0.4946 0.082 Uiso calc R 1 . .
H H9C 0.7409 0.6625 0.5816 0.082 Uiso calc R 1 . .
C C10 0.8299(3) 0.5184(3) 0.5137(2) 0.0496(11) Uani d . 1 . .
H H10A 0.8942 0.5949 0.5455 0.074 Uiso calc R 1 . .
H H10B 0.8117 0.5169 0.4601 0.074 Uiso calc R 1 . .
H H10C 0.8543 0.4589 0.5131 0.074 Uiso calc R 1 . .
C C11 0.6510(3) 0.3078(3) 0.75983(19) 0.0258(8) Uani d . 1 . .
H H11A 0.5700 0.2613 0.7267 0.031 Uiso calc R 1 . .
H H11B 0.6441 0.3333 0.8149 0.031 Uiso calc R 1 . .
C C12 0.7993(3) 0.2520(3) 0.81150(19) 0.0237(8) Uani d . 1 . .
C C13 0.7115(3) 0.2318(3) 0.75150(19) 0.0210(8) Uani d . 1 . .
C C14 0.6822(3) 0.1413(3) 0.68119(19) 0.0249(8) Uani d . 1 . .
H H14 0.6223 0.1275 0.6401 0.030 Uiso calc R 1 . .
C C15 0.7370(3) 0.0708(3) 0.66898(19) 0.0256(8) Uani d . 1 . .
C C16 0.8237(3) 0.0943(3) 0.73170(19) 0.0259(8) Uani d . 1 . .
H H16 0.8605 0.0458 0.7260 0.031 Uiso calc R 1 . .
C C17 0.8586(3) 0.1849(3) 0.80184(19) 0.0253(8) Uani d . 1 . .
C C18 0.7101(3) -0.0252(3) 0.5913(2) 0.0297(9) Uani d . 1 . .
C C19 0.6051(4) -0.0457(3) 0.5328(2) 0.0514(12) Uani d . 1 . .
H H19A 0.5347 -0.0676 0.5552 0.077 Uiso calc R 1 . .
H H19B 0.5907 -0.1081 0.4844 0.077 Uiso calc R 1 . .
H H19C 0.6226 0.0256 0.5214 0.077 Uiso calc R 1 . .
C C20 0.8200(4) 0.0117(3) 0.5562(2) 0.0484(11) Uani d . 1 . .
H H20A 0.8389 0.0856 0.5484 0.073 Uiso calc R 1 . .
H H20B 0.8045 -0.0477 0.5058 0.073 Uiso calc R 1 . .
H H20C 0.8869 0.0207 0.5919 0.073 Uiso calc R 1 . .
C C21 0.6835(3) -0.1397(3) 0.6045(2) 0.0418(10) Uani d . 1 . .
H H21A 0.7514 -0.1289 0.6402 0.063 Uiso calc R 1 . .
H H21B 0.6685 -0.1994 0.5543 0.063 Uiso calc R 1 . .
H H21C 0.6136 -0.1641 0.6272 0.063 Uiso calc R 1 . .
C C22 0.9638(3) 0.2136(3) 0.8629(2) 0.0285(9) Uani d . 1 . .
H H22A 0.9730 0.1432 0.8570 0.034 Uiso calc R 1 . .
H H22B 0.9502 0.2405 0.9159 0.034 Uiso calc R 1 . .
C C23 1.1284(3) 0.4244(3) 0.9037(2) 0.0299(9) Uani d . 1 . .
C C24 1.0759(3) 0.3078(3) 0.8533(2) 0.0287(9) Uani d . 1 . .
C C25 1.1249(3) 0.2755(3) 0.7902(2) 0.0311(9) Uani d . 1 . .
H H25 1.0893 0.1960 0.7583 0.037 Uiso calc R 1 . .
C C26 1.2233(3) 0.3542(3) 0.7720(2) 0.0302(9) Uani d . 1 . .
C C27 1.2690(3) 0.4699(3) 0.8199(2) 0.0338(9) Uani d . 1 . .
H H27 1.3345 0.5268 0.8085 0.041 Uiso calc R 1 . .
C C28 1.2241(3) 0.5066(3) 0.8833(2) 0.0285(9) Uani d . 1 . .
C C29 1.2720(3) 0.3138(3) 0.7018(2) 0.0381(10) Uani d . 1 . .
C C30 1.1804(4) 0.2656(4) 0.6255(2) 0.0574(12) Uani d . 1 . .
H H30A 1.1071 0.2022 0.6279 0.086 Uiso calc R 1 . .
H H30B 1.2112 0.2364 0.5814 0.086 Uiso calc R 1 . .
H H30C 1.1645 0.3273 0.6185 0.086 Uiso calc R 1 . .
C C31 1.3012(4) 0.2162(4) 0.7077(3) 0.0635(13) Uani d . 1 . .
H H31A 1.3651 0.2469 0.7536 0.095 Uiso calc R 1 . .
H H31B 1.3263 0.1875 0.6604 0.095 Uiso calc R 1 . .
H H31C 1.2308 0.1526 0.7129 0.095 Uiso calc R 1 . .
C C32 1.3850(4) 0.4115(4) 0.6952(3) 0.0714(15) Uani d . 1 . .
H H32A 1.3679 0.4720 0.6870 0.107 Uiso calc R 1 . .
H H32B 1.4142 0.3805 0.6508 0.107 Uiso calc R 1 . .
H H32C 1.4452 0.4446 0.7434 0.107 Uiso calc R 1 . .
C C33 1.2789(3) 0.6362(3) 0.9268(2) 0.0299(9) Uani d . 1 . .
H H33A 1.2554 0.6499 0.9777 0.036 Uiso calc R 1 . .
H H33B 1.3661 0.6700 0.9371 0.036 Uiso calc R 1 . .
C C34 1.1271(3) 0.6887(3) 0.87651(19) 0.0267(8) Uani d . 1 . .
C C35 1.2397(3) 0.6954(3) 0.87983(19) 0.0267(8) Uani d . 1 . .
C C36 1.3122(3) 0.7556(3) 0.83702(19) 0.0280(9) Uani d . 1 . .
H H36 1.3891 0.7617 0.8394 0.034 Uiso calc R 1 . .
C C37 1.2770(3) 0.8073(3) 0.79095(19) 0.0266(8) Uani d . 1 . .
C C38 1.1630(3) 0.7953(3) 0.78839(19) 0.0276(8) Uani d . 1 . .
H H38 1.1362 0.8290 0.7570 0.033 Uiso calc R 1 . .
C C39 1.0870(3) 0.7363(3) 0.82971(19) 0.0252(8) Uani d . 1 . .
C C40 1.3590(3) 0.8791(3) 0.7469(2) 0.0357(9) Uani d . 1 . .
C C41 1.4726(3) 0.8697(4) 0.7480(3) 0.0522(12) Uani d . 1 . .
H H41A 1.5147 0.8962 0.8023 0.078 Uiso calc R 1 . .
H H41B 1.5224 0.9181 0.7205 0.078 Uiso calc R 1 . .
H H41C 1.4541 0.7888 0.7220 0.078 Uiso calc R 1 . .
C C42 1.3897(4) 1.0063(3) 0.7870(3) 0.0651(14) Uani d . 1 . .
H H42A 1.3170 1.0139 0.7851 0.098 Uiso calc R 1 . .
H H42B 1.4417 1.0539 0.7599 0.098 Uiso calc R 1 . .
H H42C 1.4301 1.0324 0.8417 0.098 Uiso calc R 1 . .
C C43 1.2962(4) 0.8395(4) 0.6620(2) 0.0710(15) Uani d . 1 . .
H H43A 1.2723 0.7570 0.6367 0.106 Uiso calc R 1 . .
H H43B 1.3499 0.8846 0.6344 0.106 Uiso calc R 1 . .
H H43C 1.2260 0.8516 0.6603 0.106 Uiso calc R 1 . .
C C44 0.9643(3) 0.7274(3) 0.8249(2) 0.0292(9) Uani d . 1 . .
H H44A 0.9645 0.7920 0.8094 0.035 Uiso calc R 1 . .
H H44B 0.9461 0.7370 0.8775 0.035 Uiso calc R 1 . .
N N1 0.6236(3) 0.4761(3) 0.94941(18) 0.0401(8) Uani d . 1 . .
C C45 0.5308(3) 0.4044(3) 0.9400(2) 0.0345(9) Uani d . 1 . .
C C46 0.4125(3) 0.3102(3) 0.9282(2) 0.0529(12) Uani d . 1 . .
H H46A 0.4054 0.2385 0.8912 0.079 Uiso calc R 1 . .
H H46B 0.3538 0.3293 0.9071 0.079 Uiso calc R 1 . .
H H46C 0.3988 0.2994 0.9783 0.079 Uiso calc R 1 . .
N N2 0.8329(2) 0.7478(3) 0.99599(17) 0.0325(8) Uani d . 1 . .
C C47 0.8544(3) 0.8414(3) 1.0269(2) 0.0319(9) Uani d . 1 . .
C C48 0.8829(4) 0.9616(3) 1.0682(2) 0.0517(12) Uani d . 1 . .
H H48A 0.8849 1.0011 1.0303 0.078 Uiso calc R 1 . .
H H48B 0.9603 1.0011 1.1041 0.078 Uiso calc R 1 . .
H H48C 0.8226 0.9633 1.0979 0.078 Uiso calc R 1 . .
N N3 0.9044(4) 0.2981(4) 0.5485(3) 0.0752(13) Uani d . 1 . .
C C49 0.9445(4) 0.3536(4) 0.6127(3) 0.0493(11) Uani d . 1 . .
C C50 0.9966(4) 0.4246(4) 0.6948(2) 0.0556(12) Uani d . 1 . .
H H50A 0.9410 0.4489 0.7178 0.083 Uiso calc R 1 . .
H H50B 1.0699 0.4933 0.6989 0.083 Uiso calc R 1 . .
H H50C 1.0140 0.3795 0.7229 0.083 Uiso calc R 1 . .
N N4 0.5849(4) -0.1088(4) 0.9839(3) 0.0847(14) Uani d . 1 . .
C C51 0.6295(4) -0.0267(5) 0.9687(3) 0.0566(13) Uani d . 1 . .
C C52 0.6872(4) 0.0780(4) 0.9494(3) 0.0705(14) Uani d . 1 . .
H H52A 0.7034 0.0584 0.8970 0.106 Uiso calc R 1 . .
H H52B 0.7618 0.1319 0.9877 0.106 Uiso calc R 1 . .
H H52C 0.6356 0.1145 0.9504 0.106 Uiso calc R 1 . .
N N5 0.8126(4) 0.9105(4) 0.8610(2) 0.0691(12) Uani d . 1 . .
C C53 0.7386(4) 0.8179(5) 0.8343(3) 0.0586(13) Uani d . 1 . .
C C54 0.6436(4) 0.7001(4) 0.8025(3) 0.0882(18) Uani d . 1 . .
H H54A 0.5807 0.6920 0.8316 0.132 Uiso calc R 1 . .
H H54B 0.6739 0.6464 0.8072 0.132 Uiso calc R 1 . .
H H54C 0.6119 0.6823 0.7473 0.132 Uiso calc R 1 . .
N N6 0.9783(4) 0.0484(3) 0.2773(2) 0.0683(12) Uani d . 1 . .
C C55 0.9821(4) 0.0852(4) 0.3414(3) 0.0466(11) Uani d . 1 . .
C C56 0.9881(4) 0.1325(4) 0.4243(3) 0.0714(14) Uani d . 1 . .
H H56A 0.9494 0.0689 0.4444 0.107 Uiso calc R 1 . .
H H56B 0.9480 0.1808 0.4323 0.107 Uiso calc R 1 . .
H H56C 1.0711 0.1797 0.4522 0.107 Uiso calc R 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'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Li2 O3 . 2_767 99.6(3) y
O2 Li1 O3 . . 104.6(3) y
O2 Li1 O3 . 2_767 101.4(3) y
O2 Li1 O4 . 2_767 141.2(4) y
O3 Li1 O3 . 2_767 107.3(3) y
O3 Li1 O4 . 2_767 99.9(3) y
O3 Li1 O4 2_767 2_767 99.4(3) y
N1 Li2 O1 . . 105.4(3) y
N1 Li2 O3 . 2_767 115.6(3) y
N2 Li2 O1 . . 114.1(3) y
N2 Li2 O3 . 2_767 116.5(3) y
N1 Li2 N2 . . 105.4(3) y
O4 Li1 H2 2_767 . 158.3(10) ?
O2 Li1 H2 . . 22.1(9) ?
O3 Li1 H2 . . 100.2(9) ?
O3 Li1 H2 2_767 . 82.3(10) ?
C1 O1 Li2 . . 136.7(3) ?
C12 O2 Li1 . . 142.0(3) ?
C12 O2 H2 . . 114(3) ?
Li1 O2 H2 . . 97(3) ?
C23 O3 Li2 . 2_767 95.8(3) ?
C23 O3 Li1 . . 128.2(3) ?
Li2 O3 Li1 2_767 . 115.4(3) ?
C23 O3 Li1 . 2_767 128.1(3) ?
Li2 O3 Li1 2_767 2_767 118.4(3) ?
Li1 O3 Li1 . 2_767 72.7(3) ?
C34 O4 Li1 . 2_767 140.7(3) ?
C34 O4 H4 . . 110(2) ?
Li1 O4 H4 2_767 . 108(2) ?
O1 C1 C2 . . 120.6(3) ?
O1 C1 C6 . . 120.3(3) ?
C2 C1 C6 . . 119.1(3) ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 C44 . . 119.9(3) ?
C1 C2 C44 . . 120.6(3) ?
C2 C3 C4 . . 123.0(3) ?
C2 C3 H3 . . 118.5 ?
C4 C3 H3 . . 118.5 ?
C5 C4 C3 . . 115.9(3) ?
C5 C4 C7 . . 123.7(3) ?
C3 C4 C7 . . 120.3(3) ?
C6 C5 C4 . . 123.2(3) ?
C6 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
C5 C6 C1 . . 119.2(3) ?
C5 C6 C11 . . 119.7(3) ?
C1 C6 C11 . . 121.1(3) ?
C8 C7 C4 . . 112.0(3) ?
C8 C7 C10 . . 108.2(3) ?
C4 C7 C10 . . 109.9(3) ?
C8 C7 C9 . . 108.1(3) ?
C4 C7 C9 . . 108.7(3) ?
C10 C7 C9 . . 109.9(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C6 C11 C13 . . 113.3(3) ?
C6 C11 H11A . . 108.9 ?
C13 C11 H11A . . 108.9 ?
C6 C11 H11B . . 108.9 ?
C13 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
O2 C12 C13 . . 120.7(3) ?
O2 C12 C17 . . 118.2(3) ?
C13 C12 C17 . . 121.1(3) ?
C12 C13 C14 . . 118.5(3) ?
C12 C13 C11 . . 121.6(3) ?
C14 C13 C11 . . 119.9(3) ?
C15 C14 C13 . . 122.8(3) ?
C15 C14 H14 . . 118.6 ?
C13 C14 H14 . . 118.6 ?
C14 C15 C16 . . 116.3(3) ?
C14 C15 C18 . . 123.6(3) ?
C16 C15 C18 . . 120.1(3) ?
C17 C16 C15 . . 123.4(3) ?
C17 C16 H16 . . 118.3 ?
C15 C16 H16 . . 118.3 ?
C16 C17 C12 . . 118.0(3) ?
C16 C17 C22 . . 119.8(3) ?
C12 C17 C22 . . 122.0(3) ?
C19 C18 C15 . . 112.3(3) ?
C19 C18 C20 . . 108.8(3) ?
C15 C18 C20 . . 107.8(3) ?
C19 C18 C21 . . 108.4(3) ?
C15 C18 C21 . . 110.8(3) ?
C20 C18 C21 . . 108.6(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 ?
C17 C22 C24 . . 110.1(3) ?
C17 C22 H22A . . 109.6 ?
C24 C22 H22A . . 109.6 ?
C17 C22 H22B . . 109.6 ?
C24 C22 H22B . . 109.6 ?
H22A C22 H22B . . 108.2 ?
O3 C23 C24 . . 121.5(3) ?
O3 C23 C28 . . 121.3(3) ?
C24 C23 C28 . . 117.1(3) ?
O3 C23 Li2 . 2_767 52.1(2) ?
C24 C23 Li2 . 2_767 106.0(2) ?
C28 C23 Li2 . 2_767 109.7(3) ?
C25 C24 C23 . . 120.3(3) ?
C25 C24 C22 . . 117.3(3) ?
C23 C24 C22 . . 122.4(3) ?
C26 C25 C24 . . 123.2(3) ?
C26 C25 H25 . . 118.4 ?
C24 C25 H25 . . 118.4 ?
C25 C26 C27 . . 115.3(3) ?
C25 C26 C29 . . 120.8(3) ?
C27 C26 C29 . . 123.8(3) ?
C28 C27 C26 . . 123.7(3) ?
C28 C27 H27 . . 118.1 ?
C26 C27 H27 . . 118.1 ?
C27 C28 C23 . . 120.1(3) ?
C27 C28 C33 . . 117.4(3) ?
C23 C28 C33 . . 122.5(3) ?
C32 C29 C26 . . 112.7(3) ?
C32 C29 C30 . . 107.6(3) ?
C26 C29 C30 . . 110.4(3) ?
C32 C29 C31 . . 107.4(3) ?
C26 C29 C31 . . 110.8(3) ?
C30 C29 C31 . . 107.8(3) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C35 C33 C28 . . 111.2(3) ?
C35 C33 H33A . . 109.4 ?
C28 C33 H33A . . 109.4 ?
C35 C33 H33B . . 109.4 ?
C28 C33 H33B . . 109.4 ?
H33A C33 H33B . . 108.0 ?
O4 C34 C39 . . 121.0(3) ?
O4 C34 C35 . . 117.6(3) ?
C39 C34 C35 . . 121.3(3) ?
C36 C35 C34 . . 117.7(3) ?
C36 C35 C33 . . 121.7(3) ?
C34 C35 C33 . . 120.6(3) ?
C37 C36 C35 . . 123.0(3) ?
C37 C36 H36 . . 118.5 ?
C35 C36 H36 . . 118.5 ?
C36 C37 C38 . . 116.7(3) ?
C36 C37 C40 . . 123.1(3) ?
C38 C37 C40 . . 120.1(3) ?
C39 C38 C37 . . 122.8(3) ?
C39 C38 H38 . . 118.6 ?
C37 C38 H38 . . 118.6 ?
C38 C39 C34 . . 118.4(3) ?
C38 C39 C44 . . 120.1(3) ?
C34 C39 C44 . . 121.4(3) ?
C41 C40 C43 . . 108.5(3) ?
C41 C40 C42 . . 108.7(3) ?
C43 C40 C42 . . 108.9(3) ?
C41 C40 C37 . . 112.5(3) ?
C43 C40 C37 . . 110.3(3) ?
C42 C40 C37 . . 107.9(3) ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C40 C43 H43A . . 109.5 ?
C40 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C40 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C39 C44 C2 . . 114.1(3) ?
C39 C44 H44A . . 108.7 ?
C2 C44 H44A . . 108.7 ?
C39 C44 H44B . . 108.7 ?
C2 C44 H44B . . 108.7 ?
H44A C44 H44B . . 107.6 ?
C45 N1 Li2 . . 166.6(3) ?
N1 C45 C46 . . 178.5(4) ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C47 N2 Li2 . . 167.6(3) ?
N2 C47 C48 . . 178.7(4) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
N3 C49 C50 . . 179.6(5) ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
N4 C51 C52 . . 179.5(5) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
N5 C53 C54 . . 178.2(6) ?
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 ?
N6 C55 C56 . . 179.3(5) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O2 . 1.919(7) y
Li1 O3 . 1.996(7) y
Li1 O3 2_767 1.996(7) y
Li1 O4 2_767 1.912(7) y
Li1 H2 . 2.18(4) ?
Li2 O1 . 1.888(6) y
Li2 O3 2_767 1.996(6) y
Li2 N1 . 2.082(7) y
Li2 N2 . 2.087(6) y
O1 C1 . 1.354(4) ?
O2 C12 . 1.369(4) ?
O2 H2 . 0.82(3) ?
O3 C23 . 1.344(4) ?
O3 Li2 2_767 1.996(6) ?
O3 Li1 2_767 1.996(7) ?
O4 C34 . 1.377(4) ?
O4 Li1 2_767 1.912(7) ?
O4 H4 . 0.93(4) ?
C1 C2 . 1.408(4) ?
C1 C6 . 1.409(4) ?
C2 C3 . 1.382(4) ?
C2 C44 . 1.531(4) ?
C3 C4 . 1.403(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.398(4) ?
C4 C7 . 1.537(5) ?
C5 C6 . 1.387(4) ?
C5 H5 . 0.9500 ?
C6 C11 . 1.514(4) ?
C7 C8 . 1.524(5) ?
C7 C10 . 1.538(5) ?
C7 C9 . 1.538(5) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C13 . 1.517(4) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.390(4) ?
C12 C17 . 1.399(4) ?
C13 C14 . 1.399(4) ?
C14 C15 . 1.392(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.399(4) ?
C15 C18 . 1.531(4) ?
C16 C17 . 1.387(4) ?
C16 H16 . 0.9500 ?
C17 C22 . 1.518(4) ?
C18 C19 . 1.529(5) ?
C18 C20 . 1.532(5) ?
C18 C21 . 1.534(5) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 C24 . 1.523(4) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.413(5) ?
C23 C28 . 1.419(5) ?
C23 Li2 2_767 2.515(7) ?
C24 C25 . 1.403(5) ?
C25 C26 . 1.396(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.397(5) ?
C26 C29 . 1.531(5) ?
C27 C28 . 1.392(5) ?
C27 H27 . 0.9500 ?
C28 C33 . 1.519(4) ?
C29 C32 . 1.531(5) ?
C29 C30 . 1.532(5) ?
C29 C31 . 1.549(5) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 C35 . 1.514(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C39 . 1.391(4) ?
C34 C35 . 1.403(5) ?
C35 C36 . 1.395(4) ?
C36 C37 . 1.393(4) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.396(4) ?
C37 C40 . 1.540(5) ?
C38 C39 . 1.389(4) ?
C38 H38 . 0.9500 ?
C39 C44 . 1.519(4) ?
C40 C41 . 1.514(5) ?
C40 C43 . 1.525(5) ?
C40 C42 . 1.532(5) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
N1 C45 . 1.131(4) ?
C45 C46 . 1.458(5) ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
N2 C47 . 1.136(4) ?
C47 C48 . 1.460(5) ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
N3 C49 . 1.139(5) ?
C49 C50 . 1.458(6) ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
N4 C51 . 1.137(6) ?
C51 C52 . 1.451(6) ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
N5 C53 . 1.137(5) ?
C53 C54 . 1.449(6) ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
N6 C55 . 1.125(5) ?
C55 C56 . 1.450(6) ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O1 . 0.82(3) 1.74(3) 2.554(3) 171(4)
O4 H4 O1 . 0.93(4) 1.61(4) 2.525(3) 171(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Li2 O1 C1 2_767 . . . -178.4(3) ?
N1 Li2 O1 C1 . . . . 61.6(5) ?
N2 Li2 O1 C1 . . . . -53.6(5) ?
O4 Li1 O2 C12 2_767 . . . -64.1(8) ?
O3 Li1 O2 C12 . . . . 63.2(5) ?
O3 Li1 O2 C12 2_767 . . . 174.7(3) ?
O4 Li1 O3 C23 2_767 . . . 131.5(3) ?
O2 Li1 O3 C23 . . . . -18.1(5) ?
O3 Li1 O3 C23 2_767 . . . -125.2(3) ?
O4 Li1 O3 Li2 2_767 . . 2_767 10.6(4) ?
O2 Li1 O3 Li2 . . . 2_767 -139.0(3) ?
O3 Li1 O3 Li2 2_767 . . 2_767 113.8(3) ?
O4 Li1 O3 Li1 2_767 . . 2_767 -103.2(4) ?
O2 Li1 O3 Li1 . . . 2_767 107.2(4) ?
O3 Li1 O3 Li1 2_767 . . 2_767 0.000(2) ?
Li2 O1 C1 C2 . . . . 84.7(4) ?
Li2 O1 C1 C6 . . . . -97.1(4) ?
O1 C1 C2 C3 . . . . 176.4(3) ?
C6 C1 C2 C3 . . . . -1.8(5) ?
O1 C1 C2 C44 . . . . -2.7(5) ?
C6 C1 C2 C44 . . . . 179.0(3) ?
C1 C2 C3 C4 . . . . 0.5(5) ?
C44 C2 C3 C4 . . . . 179.6(3) ?
C2 C3 C4 C5 . . . . 1.0(5) ?
C2 C3 C4 C7 . . . . -180.0(3) ?
C3 C4 C5 C6 . . . . -1.1(5) ?
C7 C4 C5 C6 . . . . 179.9(3) ?
C4 C5 C6 C1 . . . . -0.2(5) ?
C4 C5 C6 C11 . . . . -177.4(3) ?
O1 C1 C6 C5 . . . . -176.6(3) ?
C2 C1 C6 C5 . . . . 1.7(5) ?
O1 C1 C6 C11 . . . . 0.6(5) ?
C2 C1 C6 C11 . . . . 178.9(3) ?
C5 C4 C7 C8 . . . . -0.7(5) ?
C3 C4 C7 C8 . . . . -179.7(3) ?
C5 C4 C7 C10 . . . . -121.1(3) ?
C3 C4 C7 C10 . . . . 60.0(4) ?
C5 C4 C7 C9 . . . . 118.7(4) ?
C3 C4 C7 C9 . . . . -60.3(4) ?
C5 C6 C11 C13 . . . . 90.3(4) ?
C1 C6 C11 C13 . . . . -86.9(4) ?
Li1 O2 C12 C13 . . . . 172.6(4) ?
Li1 O2 C12 C17 . . . . -8.1(6) ?
O2 C12 C13 C14 . . . . -179.9(3) ?
C17 C12 C13 C14 . . . . 0.9(5) ?
O2 C12 C13 C11 . . . . 2.4(5) ?
C17 C12 C13 C11 . . . . -176.9(3) ?
C6 C11 C13 C12 . . . . 86.9(4) ?
C6 C11 C13 C14 . . . . -90.8(4) ?
C12 C13 C14 C15 . . . . 0.2(5) ?
C11 C13 C14 C15 . . . . 178.0(3) ?
C13 C14 C15 C16 . . . . 0.6(5) ?
C13 C14 C15 C18 . . . . -177.2(3) ?
C14 C15 C16 C17 . . . . -2.5(5) ?
C18 C15 C16 C17 . . . . 175.4(3) ?
C15 C16 C17 C12 . . . . 3.5(5) ?
C15 C16 C17 C22 . . . . -172.3(3) ?
O2 C12 C17 C16 . . . . 178.1(3) ?
C13 C12 C17 C16 . . . . -2.6(5) ?
O2 C12 C17 C22 . . . . -6.2(5) ?
C13 C12 C17 C22 . . . . 173.0(3) ?
C14 C15 C18 C19 . . . . -7.8(5) ?
C16 C15 C18 C19 . . . . 174.5(3) ?
C14 C15 C18 C20 . . . . 112.0(4) ?
C16 C15 C18 C20 . . . . -65.7(4) ?
C14 C15 C18 C21 . . . . -129.2(3) ?
C16 C15 C18 C21 . . . . 53.1(4) ?
C16 C17 C22 C24 . . . . 93.7(4) ?
C12 C17 C22 C24 . . . . -81.8(4) ?
Li2 O3 C23 C24 2_767 . . . 86.1(3) ?
Li1 O3 C23 C24 . . . . -42.8(5) ?
Li1 O3 C23 C24 2_767 . . . -140.6(3) ?
Li2 O3 C23 C28 2_767 . . . -91.5(3) ?
Li1 O3 C23 C28 . . . . 139.7(3) ?
Li1 O3 C23 C28 2_767 . . . 41.8(5) ?
Li1 O3 C23 Li2 . . . 2_767 -128.9(4) ?
Li1 O3 C23 Li2 2_767 . . 2_767 133.3(4) ?
O3 C23 C24 C25 . . . . -172.0(3) ?
C28 C23 C24 C25 . . . . 5.6(5) ?
Li2 C23 C24 C25 2_767 . . . -117.0(3) ?
O3 C23 C24 C22 . . . . 9.7(5) ?
C28 C23 C24 C22 . . . . -172.6(3) ?
Li2 C23 C24 C22 2_767 . . . 64.7(4) ?
C17 C22 C24 C25 . . . . -74.7(4) ?
C17 C22 C24 C23 . . . . 103.7(4) ?
C23 C24 C25 C26 . . . . -2.2(5) ?
C22 C24 C25 C26 . . . . 176.2(3) ?
C24 C25 C26 C27 . . . . -1.7(5) ?
C24 C25 C26 C29 . . . . -179.4(3) ?
C25 C26 C27 C28 . . . . 2.0(5) ?
C29 C26 C27 C28 . . . . 179.6(3) ?
C26 C27 C28 C23 . . . . 1.6(5) ?
C26 C27 C28 C33 . . . . -176.4(3) ?
O3 C23 C28 C27 . . . . 172.3(3) ?
C24 C23 C28 C27 . . . . -5.4(5) ?
Li2 C23 C28 C27 2_767 . . . 115.3(3) ?
O3 C23 C28 C33 . . . . -9.8(5) ?
C24 C23 C28 C33 . . . . 172.5(3) ?
Li2 C23 C28 C33 2_767 . . . -66.7(4) ?
C25 C26 C29 C32 . . . . -176.0(3) ?
C27 C26 C29 C32 . . . . 6.5(5) ?
C25 C26 C29 C30 . . . . 63.7(4) ?
C27 C26 C29 C30 . . . . -113.8(4) ?
C25 C26 C29 C31 . . . . -55.6(4) ?
C27 C26 C29 C31 . . . . 126.9(4) ?
C27 C28 C33 C35 . . . . 74.1(4) ?
C23 C28 C33 C35 . . . . -103.9(4) ?
Li1 O4 C34 C39 2_767 . . . -156.2(4) ?
Li1 O4 C34 C35 2_767 . . . 22.3(6) ?
O4 C34 C35 C36 . . . . -176.0(3) ?
C39 C34 C35 C36 . . . . 2.5(5) ?
O4 C34 C35 C33 . . . . 5.6(5) ?
C39 C34 C35 C33 . . . . -175.9(3) ?
C28 C33 C35 C36 . . . . -100.8(4) ?
C28 C33 C35 C34 . . . . 77.6(4) ?
C34 C35 C36 C37 . . . . -0.9(5) ?
C33 C35 C36 C37 . . . . 177.5(3) ?
C35 C36 C37 C38 . . . . -0.7(5) ?
C35 C36 C37 C40 . . . . 176.8(3) ?
C36 C37 C38 C39 . . . . 0.6(5) ?
C40 C37 C38 C39 . . . . -176.9(3) ?
C37 C38 C39 C34 . . . . 1.0(5) ?
C37 C38 C39 C44 . . . . 179.5(3) ?
O4 C34 C39 C38 . . . . 175.8(3) ?
C35 C34 C39 C38 . . . . -2.6(5) ?
O4 C34 C39 C44 . . . . -2.6(5) ?
C35 C34 C39 C44 . . . . 178.9(3) ?
C36 C37 C40 C41 . . . . 9.8(5) ?
C38 C37 C40 C41 . . . . -172.8(3) ?
C36 C37 C40 C43 . . . . 131.1(4) ?
C38 C37 C40 C43 . . . . -51.4(4) ?
C36 C37 C40 C42 . . . . -110.0(4) ?
C38 C37 C40 C42 . . . . 67.4(4) ?
C38 C39 C44 C2 . . . . 98.5(4) ?
C34 C39 C44 C2 . . . . -83.1(4) ?
C3 C2 C44 C39 . . . . -89.6(4) ?
C1 C2 C44 C39 . . . . 89.5(4) ?
O1 Li2 N1 C45 . . . . 65.7(16) ?
O3 Li2 N1 C45 2_767 . . . -43.1(16) ?
N2 Li2 N1 C45 . . . . -173.3(14) ?
O1 Li2 N2 C47 . . . . -144.7(14) ?
O3 Li2 N2 C47 2_767 . . . -29.4(17) ?
N1 Li2 N2 C47 . . . . 100.2(15) ?
