#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:36:58 +0300 (Tue, 05 May 2020) $
#$Revision: 251679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557515.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_1557515
loop_
_publ_author_name
'Rodríguez-Fortea, Antonio'
'Canadell, Enric'
'Wzietek, Pawel'
'Lemouchi, Cyprien'
'Allain, Magali'
'Zorina, Leokadiya'
'Batail, Patrick'
_publ_section_title
;
 Nanoscale rotational dynamics of four independent rotators confined in
 crowded crystalline layers.
;
_journal_issue                   15
_journal_name_full               Nanoscale
_journal_page_first              8294
_journal_page_last               8302
_journal_paper_doi               10.1039/d0nr00858c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C96 H96 Li4 N4 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C102 H110 Li4 N6 O18'
_chemical_formula_weight         1735.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-24 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                91.082(9)
_cell_angle_beta                 97.390(10)
_cell_angle_gamma                115.846(8)
_cell_formula_units_Z            2
_cell_length_a                   11.098(2)
_cell_length_b                   11.0981(9)
_cell_length_c                   42.151(8)
_cell_measurement_reflns_used    15371
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.09
_cell_volume                     4617.1(13)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2004 (Burla and al., 2005)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            49460
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         3.709
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         14118
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0985P)²+7.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9216
_reflns_number_total             14118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr00858c4.cif
_cod_data_source_block           Li
_cod_depositor_comments          'Adding full bibliography for 1557515.cif.'
_cod_database_code               1557515
_shelx_shelxl_version_number     2016/6
_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.
;
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
C1 C 0.0931(5) 0.7795(5) 0.04883(11) 0.0380(12) Uani 1 1 d . . . . .
H1 H 0.068144 0.848966 0.043251 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1321(4) 0.7721(5) 0.08088(11) 0.0315(11) Uani 1 1 d . . . . .
H2 H 0.135539 0.836131 0.096692 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1662(4) 0.6696(4) 0.08970(10) 0.0252(10) Uani 1 1 d . . . . .
C4 C 0.1613(5) 0.5803(4) 0.06532(10) 0.0339(11) Uani 1 1 d . . . . .
H4 H 0.184413 0.508990 0.070140 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1225(5) 0.5977(5) 0.03420(11) 0.0384(12) Uani 1 1 d . . . . .
H5 H 0.119579 0.536203 0.017794 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2065(4) 0.6562(4) 0.12269(10) 0.0269(10) Uani 1 1 d . . . . .
C7 C 0.2384(4) 0.6427(4) 0.15021(9) 0.0222(9) Uani 1 1 d . . . . .
C8 C 0.2699(4) 0.6136(4) 0.18308(9) 0.0189(9) Uani 1 1 d . . . . .
C9 C 0.1676(4) 0.6193(4) 0.20361(9) 0.0217(9) Uani 1 1 d . . . . .
H9A H 0.074295 0.560565 0.192938 0.026 Uiso 1 1 calc R U . . .
H9B H 0.177816 0.712365 0.205870 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1915(4) 0.5728(4) 0.23698(9) 0.0183(9) Uani 1 1 d . . . . .
H10A H 0.200120 0.640846 0.253781 0.022 Uiso 1 1 calc R U . . .
H10B H 0.113089 0.487279 0.239656 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3209(4) 0.5529(4) 0.24084(9) 0.0168(8) Uani 1 1 d . . . . .
C12 C 0.3035(4) 0.4405(4) 0.21627(9) 0.0196(9) Uani 1 1 d . . . . .
H12A H 0.389754 0.433499 0.217190 0.024 Uiso 1 1 calc R U . . .
H12B H 0.233373 0.353519 0.221397 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2614(4) 0.4715(4) 0.18247(9) 0.0203(9) Uani 1 1 d . . . . .
H13A H 0.167460 0.404838 0.174159 0.024 Uiso 1 1 calc R U . . .
H13B H 0.321559 0.464378 0.167887 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4130(4) 0.7134(4) 0.19898(9) 0.0197(9) Uani 1 1 d . . . . .
H14A H 0.422324 0.806145 0.198416 0.024 Uiso 1 1 calc R U . . .
H14B H 0.480876 0.706406 0.186919 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4394(4) 0.6830(4) 0.23435(9) 0.0181(9) Uani 1 1 d . . . . .
H15A H 0.524636 0.673480 0.238157 0.022 Uiso 1 1 calc R U . . .
H15B H 0.448890 0.758171 0.249087 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3424(4) 0.5165(4) 0.27395(9) 0.0185(9) Uani 1 1 d . . . . .
C17 C 0.3484(4) 0.4852(4) 0.30086(9) 0.0203(9) Uani 1 1 d . . . . .
C18 C 0.3478(4) 0.4383(4) 0.33273(9) 0.0185(9) Uani 1 1 d . . . . .
C19 C 0.4681(4) 0.4719(4) 0.35351(9) 0.0228(9) Uani 1 1 d . . . . .
H19 H 0.552175 0.529509 0.347116 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4662(4) 0.4218(4) 0.38345(9) 0.0250(10) Uani 1 1 d . . . . .
H20 H 0.548820 0.446686 0.397545 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3440(4) 0.3353(4) 0.39299(9) 0.0200(9) Uani 1 1 d . . . . .
C22 C 0.2242(4) 0.3026(4) 0.37215(9) 0.0196(9) Uani 1 1 d . . . . .
H22 H 0.140197 0.244588 0.378493 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2252(4) 0.3529(4) 0.34250(9) 0.0195(9) Uani 1 1 d . . . . .
H23 H 0.142292 0.329463 0.328649 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3399(4) 0.2781(4) 0.42548(9) 0.0235(9) Uani 1 1 d . . . . .
C25 C -0.2043(5) 0.5033(4) 0.07307(11) 0.0328(11) Uani 1 1 d . . . . .
H25 H -0.196677 0.591948 0.074330 0.039 Uiso 1 1 calc R U . . .
C26 C -0.1952(4) 0.4459(4) 0.10098(10) 0.0306(11) Uani 1 1 d . . . . .
H26 H -0.182106 0.494016 0.121000 0.037 Uiso 1 1 calc R U . . .
C27 C -0.2049(4) 0.3169(4) 0.10004(9) 0.0252(10) Uani 1 1 d . . . . .
C28 C -0.2210(5) 0.2529(5) 0.07010(11) 0.0372(12) Uani 1 1 d . . . . .
H28 H -0.225539 0.165561 0.068213 0.045 Uiso 1 1 calc R U . . .
C29 C -0.2303(5) 0.3187(5) 0.04315(11) 0.0428(13) Uani 1 1 d . . . . .
H29 H -0.242312 0.273924 0.022726 0.051 Uiso 1 1 calc R U . . .
C30 C -0.2023(4) 0.2509(4) 0.12900(10) 0.0248(10) Uani 1 1 d . . . . .
C31 C -0.2054(4) 0.1958(4) 0.15307(9) 0.0186(9) Uani 1 1 d . . . . .
C32 C -0.2050(4) 0.1353(4) 0.18391(9) 0.0175(8) Uani 1 1 d . . . . .
C33 C -0.3097(4) 0.1449(4) 0.20250(9) 0.0202(9) Uani 1 1 d . . . . .
H33A H -0.400167 0.102746 0.189102 0.024 Uiso 1 1 calc R U . . .
H33B H -0.286422 0.240381 0.207952 0.024 Uiso 1 1 calc R U . . .
C34 C -0.3130(4) 0.0732(4) 0.23331(9) 0.0184(9) Uani 1 1 d . . . . .
H34A H -0.398371 -0.010814 0.231428 0.022 Uiso 1 1 calc R U . . .
H34B H -0.310178 0.131448 0.251751 0.022 Uiso 1 1 calc R U . . .
C35 C -0.1913(4) 0.0401(4) 0.23919(8) 0.0155(8) Uani 1 1 d . . . . .
C36 C -0.2053(4) -0.0623(4) 0.21199(9) 0.0179(9) Uani 1 1 d . . . . .
H36A H -0.280382 -0.150874 0.214265 0.022 Uiso 1 1 calc R U . . .
H36B H -0.120677 -0.072814 0.213359 0.022 Uiso 1 1 calc R U . . .
C37 C -0.2338(4) -0.0125(4) 0.17910(9) 0.0188(9) Uani 1 1 d . . . . .
H37A H -0.175426 -0.022207 0.164348 0.023 Uiso 1 1 calc R U . . .
H37B H -0.329562 -0.067264 0.169436 0.023 Uiso 1 1 calc R U . . .
C38 C -0.0621(4) 0.1686(4) 0.23791(9) 0.0198(9) Uani 1 1 d . . . . .
H38A H 0.018083 0.151999 0.244194 0.024 Uiso 1 1 calc R U . . .
H38B H -0.057057 0.240032 0.253217 0.024 Uiso 1 1 calc R U . . .
C39 C -0.0619(4) 0.2145(4) 0.20374(9) 0.0211(9) Uani 1 1 d . . . . .
H39A H 0.005420 0.198356 0.193334 0.025 Uiso 1 1 calc R U . . .
H39B H -0.036244 0.311985 0.204636 0.025 Uiso 1 1 calc R U . . .
C40 C -0.1862(4) -0.0114(4) 0.27102(9) 0.0194(9) Uani 1 1 d . . . . .
C41 C -0.1802(4) -0.0431(4) 0.29783(9) 0.0211(9) Uani 1 1 d . . . . .
C42 C -0.1703(4) -0.0733(4) 0.33085(9) 0.0201(9) Uani 1 1 d . . . . .
C43 C -0.0433(4) -0.0228(4) 0.35010(9) 0.0230(9) Uani 1 1 d . . . . .
H43 H 0.036276 0.026288 0.340910 0.028 Uiso 1 1 calc R U . . .
C44 C -0.0324(4) -0.0435(4) 0.38234(9) 0.0228(9) Uani 1 1 d . . . . .
H44 H 0.054261 -0.007249 0.395225 0.027 Uiso 1 1 calc R U . . .
C45 C -0.1472(4) -0.1168(4) 0.39601(9) 0.0213(9) Uani 1 1 d . . . . .
C46 C -0.2727(4) -0.1724(4) 0.37651(10) 0.0287(10) Uani 1 1 d . . . . .
H46 H -0.351511 -0.226229 0.385485 0.034 Uiso 1 1 calc R U . . .
C47 C -0.2849(4) -0.1508(4) 0.34434(10) 0.0261(10) Uani 1 1 d . . . . .
H47 H -0.371606 -0.188987 0.331432 0.031 Uiso 1 1 calc R U . . .
C48 C -0.1385(5) -0.1337(4) 0.43131(10) 0.0278(10) Uani 1 1 d . . . . .
Li1 Li 0.1403(8) 0.0888(8) 0.46452(18) 0.040(2) Uani 1 1 d . . . . .
Li2 Li 0.2669(7) 0.3189(8) 0.52304(17) 0.0366(19) Uani 1 1 d D . . . .
N1 N 0.0884(4) 0.6955(4) 0.02529(9) 0.0379(10) Uani 1 1 d . . . . .
N2 N -0.2234(4) 0.4422(4) 0.04418(8) 0.0345(9) Uani 1 1 d . . . . .
O1 O 0.4509(3) 0.3119(3) 0.44364(7) 0.0364(8) Uani 1 1 d . . . . .
O2 O 0.2269(3) 0.2008(3) 0.43221(6) 0.0280(7) Uani 1 1 d . . . . .
O3 O -0.0247(3) -0.0702(3) 0.44913(7) 0.0342(8) Uani 1 1 d . . . . .
O4 O -0.2447(3) -0.2086(4) 0.44160(7) 0.0467(9) Uani 1 1 d . . . . .
O11 O 0.0908(3) 0.1995(3) 0.49547(7) 0.0337(8) Uani 1 1 d D . . . .
H11A H 0.023(3) 0.219(4) 0.4834(9) 0.051 Uiso 1 1 d D U . . .
H11B H 0.046(3) 0.145(4) 0.5115(8) 0.051 Uiso 1 1 d D U . . .
O12 O 0.2334(4) 0.0313(4) 0.49823(10) 0.0759(13) Uani 1 1 d D . . . .
H12C H 0.322325 0.068787 0.510741 0.114 Uiso 1 1 d D U . . .
H12D H 0.190011 -0.042581 0.511099 0.114 Uiso 1 1 d D U . . .
O13 O 0.4299(3) 0.3552(4) 0.50463(8) 0.0462(9) Uani 1 1 d D . . . .
H13C H 0.435(3) 0.272(3) 0.5095(9) 0.069 Uiso 1 1 d D U . . .
H13D H 0.423(6) 0.351(4) 0.4815(3) 0.069 Uiso 1 1 d D U . . .
O14 O 0.2805(3) 0.4933(3) 0.53501(8) 0.0389(8) Uani 1 1 d D . . . .
H14C H 0.238(4) 0.525(4) 0.5181(8) 0.058 Uiso 1 1 d D U . . .
H14D H 0.369(2) 0.566(3) 0.5415(11) 0.058 Uiso 1 1 d D U . . .
C49 C 0.7725(5) 0.2204(5) 0.45437(11) 0.0373(12) Uani 1 1 d . . . . .
H49 H 0.749247 0.229082 0.474929 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6766(4) 0.1991(5) 0.42770(10) 0.0323(11) Uani 1 1 d . . . . .
H50 H 0.590784 0.194946 0.429930 0.039 Uiso 1 1 calc R U . . .
C51 C 0.7087(4) 0.1839(4) 0.39763(10) 0.0240(9) Uani 1 1 d . . . . .
C52 C 0.8376(4) 0.1946(4) 0.39608(10) 0.0282(10) Uani 1 1 d . . . . .
H52 H 0.863795 0.185590 0.375917 0.034 Uiso 1 1 calc R U . . .
C53 C 0.9258(4) 0.2179(4) 0.42372(10) 0.0293(10) Uani 1 1 d . . . . .
H53 H 1.013725 0.226548 0.422101 0.035 Uiso 1 1 calc R U . . .
C54 C 0.6132(4) 0.1549(4) 0.36891(10) 0.0235(9) Uani 1 1 d . . . . .
C55 C 0.5348(4) 0.1264(4) 0.34453(9) 0.0207(9) Uani 1 1 d . . . . .
C56 C 0.4475(4) 0.1009(4) 0.31352(9) 0.0162(8) Uani 1 1 d . . . . .
C57 C 0.3045(4) 0.0820(4) 0.31700(9) 0.0180(9) Uani 1 1 d . . . . .
H57A H 0.310212 0.154976 0.331901 0.022 Uiso 1 1 calc R U . . .
H57B H 0.254309 -0.004754 0.325950 0.022 Uiso 1 1 calc R U . . .
C58 C 0.2290(4) 0.0843(4) 0.28365(9) 0.0194(9) Uani 1 1 d . . . . .
H58A H 0.136370 0.009579 0.280465 0.023 Uiso 1 1 calc R U . . .
H58B H 0.221410 0.169830 0.282511 0.023 Uiso 1 1 calc R U . . .
C59 C 0.3062(4) 0.0704(4) 0.25704(9) 0.0171(9) Uani 1 1 d . . . . .
C60 C 0.4404(4) 0.1984(4) 0.25990(9) 0.0185(9) Uani 1 1 d . . . . .
H60A H 0.498012 0.187435 0.245094 0.022 Uiso 1 1 calc R U . . .
H60B H 0.422563 0.275541 0.253859 0.022 Uiso 1 1 calc R U . . .
C61 C 0.5139(4) 0.2254(4) 0.29450(9) 0.0210(9) Uani 1 1 d . . . . .
H61A H 0.510016 0.303731 0.305092 0.025 Uiso 1 1 calc R U . . .
H61B H 0.610297 0.246866 0.294427 0.025 Uiso 1 1 calc R U . . .
C62 C 0.4358(4) -0.0230(4) 0.29451(9) 0.0202(9) Uani 1 1 d . . . . .
H62A H 0.401618 -0.101705 0.307319 0.024 Uiso 1 1 calc R U . . .
H62B H 0.526188 -0.008202 0.289810 0.024 Uiso 1 1 calc R U . . .
C63 C 0.3384(4) -0.0502(4) 0.26295(9) 0.0193(9) Uani 1 1 d . . . . .
H63A H 0.253370 -0.131972 0.263942 0.023 Uiso 1 1 calc R U . . .
H63B H 0.379935 -0.066241 0.244889 0.023 Uiso 1 1 calc R U . . .
C64 C 0.2291(4) 0.0487(4) 0.22482(9) 0.0206(9) Uani 1 1 d . . . . .
C65 C 0.1728(4) 0.0290(4) 0.19771(9) 0.0207(9) Uani 1 1 d . . . . .
C66 C 0.0986(4) 0.0011(4) 0.16551(9) 0.0197(9) Uani 1 1 d . . . . .
C67 C 0.0042(4) -0.1303(4) 0.15483(9) 0.0228(9) Uani 1 1 d . . . . .
H67 H -0.007050 -0.201506 0.168104 0.027 Uiso 1 1 calc R U . . .
C68 C -0.0726(4) -0.1558(4) 0.12493(9) 0.0213(9) Uani 1 1 d . . . . .
H68 H -0.137821 -0.245130 0.117928 0.026 Uiso 1 1 calc R U . . .
C69 C -0.0572(4) -0.0544(4) 0.10474(9) 0.0210(9) Uani 1 1 d . . . . .
C70 C 0.0398(4) 0.0754(4) 0.11516(10) 0.0261(10) Uani 1 1 d . . . . .
H70 H 0.053185 0.145775 0.101473 0.031 Uiso 1 1 calc R U . . .
C71 C 0.1171(4) 0.1034(4) 0.14523(9) 0.0242(9) Uani 1 1 d . . . . .
H71 H 0.183087 0.192654 0.152072 0.029 Uiso 1 1 calc R U . . .
C72 C -0.1458(4) -0.0867(4) 0.07245(10) 0.0240(10) Uani 1 1 d . . . . .
C73 C 0.0693(5) -0.4055(5) 0.46835(11) 0.0358(11) Uani 1 1 d . . . . .
H73 H 0.026118 -0.387055 0.484543 0.043 Uiso 1 1 calc R U . . .
C74 C 0.0238(4) -0.3978(4) 0.43692(10) 0.0298(10) Uani 1 1 d . . . . .
H74 H -0.048820 -0.374544 0.431768 0.036 Uiso 1 1 calc R U . . .
C75 C 0.0852(4) -0.4245(4) 0.41268(9) 0.0261(10) Uani 1 1 d . . . . .
C76 C 0.1901(5) -0.4597(4) 0.42192(10) 0.0322(11) Uani 1 1 d . . . . .
H76 H 0.234479 -0.479725 0.406241 0.039 Uiso 1 1 calc R U . . .
C77 C 0.2286(5) -0.4651(5) 0.45419(11) 0.0369(12) Uani 1 1 d . . . . .
H77 H 0.299896 -0.489752 0.460069 0.044 Uiso 1 1 calc R U . . .
C78 C 0.0395(4) -0.4199(4) 0.37954(10) 0.0271(10) Uani 1 1 d . . . . .
C79 C 0.0001(4) -0.4155(4) 0.35202(10) 0.0254(10) Uani 1 1 d . . . . .
C80 C -0.0638(4) -0.4185(4) 0.31917(9) 0.0188(9) Uani 1 1 d . . . . .
C81 C 0.0166(4) -0.2899(4) 0.30272(9) 0.0217(9) Uani 1 1 d . . . . .
H81A H 0.020731 -0.210690 0.314888 0.026 Uiso 1 1 calc R U . . .
H81B H 0.110437 -0.277830 0.302801 0.026 Uiso 1 1 calc R U . . .
C82 C -0.0511(4) -0.2999(4) 0.26801(9) 0.0204(9) Uani 1 1 d . . . . .
H82A H -0.067340 -0.219846 0.264524 0.024 Uiso 1 1 calc R U . . .
H82B H 0.009649 -0.302123 0.252985 0.024 Uiso 1 1 calc R U . . .
C83 C -0.1860(4) -0.4273(4) 0.26129(9) 0.0168(8) Uani 1 1 d . . . . .
C84 C -0.1569(4) -0.5508(4) 0.26549(9) 0.0199(9) Uani 1 1 d . . . . .
H84A H -0.243695 -0.633490 0.262918 0.024 Uiso 1 1 calc R U . . .
H84B H -0.105215 -0.557212 0.248602 0.024 Uiso 1 1 calc R U . . .
C85 C -0.0758(4) -0.5404(4) 0.29866(9) 0.0224(9) Uani 1 1 d . . . . .
H85A H 0.015605 -0.530241 0.296233 0.027 Uiso 1 1 calc R U . . .
H85B H -0.122086 -0.623499 0.309379 0.027 Uiso 1 1 calc R U . . .
C86 C -0.2062(4) -0.4300(4) 0.32017(9) 0.0191(9) Uani 1 1 d . . . . .
H86A H -0.199905 -0.356158 0.334879 0.023 Uiso 1 1 calc R U . . .
H86B H -0.262471 -0.516210 0.328579 0.023 Uiso 1 1 calc R U . . .
C87 C -0.2741(4) -0.4228(4) 0.28652(9) 0.0183(9) Uani 1 1 d . . . . .
H87A H -0.284351 -0.338641 0.285795 0.022 Uiso 1 1 calc R U . . .
H87B H -0.365338 -0.499480 0.281646 0.022 Uiso 1 1 calc R U . . .
C88 C -0.2574(4) -0.4397(4) 0.22881(9) 0.0194(9) Uani 1 1 d . . . . .
C89 C -0.3171(4) -0.4617(4) 0.20204(9) 0.0193(9) Uani 1 1 d . . . . .
C90 C -0.3858(4) -0.4881(4) 0.16951(9) 0.0179(9) Uani 1 1 d . . . . .
C91 C -0.3617(4) -0.3833(4) 0.14986(9) 0.0215(9) Uani 1 1 d . . . . .
H91 H -0.304200 -0.293579 0.158435 0.026 Uiso 1 1 calc R U . . .
C92 C -0.4207(4) -0.4082(4) 0.11787(9) 0.0244(10) Uani 1 1 d . . . . .
H92 H -0.401251 -0.336022 0.104519 0.029 Uiso 1 1 calc R U . . .
C93 C -0.5078(4) -0.5382(4) 0.10539(9) 0.0210(9) Uani 1 1 d . . . . .
C94 C -0.5371(4) -0.6417(4) 0.12553(10) 0.0260(10) Uani 1 1 d . . . . .
H94 H -0.600729 -0.730307 0.117436 0.031 Uiso 1 1 calc R U . . .
C95 C -0.4760(4) -0.6181(4) 0.15687(9) 0.0249(10) Uani 1 1 d . . . . .
H95 H -0.495056 -0.690799 0.170056 0.030 Uiso 1 1 calc R U . . .
C96 C -0.5666(5) -0.5689(4) 0.07031(10) 0.0284(10) Uani 1 1 d . . . . .
Li3 Li -0.3801(9) -0.3276(8) 0.0345(2) 0.048(2) Uani 1 1 d . . . . .
Li4 Li -0.2069(8) -0.2535(7) -0.02435(18) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.8956(4) 0.2294(4) 0.45296(8) 0.0326(9) Uani 1 1 d . . . . .
N4 N 0.1717(4) -0.4377(4) 0.47753(9) 0.0364(10) Uani 1 1 d . . . . .
O5 O -0.1279(3) 0.0075(3) 0.05471(7) 0.0400(8) Uani 1 1 d . . . . .
O6 O -0.2330(3) -0.2054(3) 0.06526(6) 0.0289(7) Uani 1 1 d . . . . .
O7 O -0.5195(3) -0.4766(3) 0.05172(7) 0.0373(8) Uani 1 1 d . . . . .
O8 O -0.6575(4) -0.6847(3) 0.06172(7) 0.0475(10) Uani 1 1 d . . . . .
O15 O -0.3023(3) -0.4037(3) 0.00322(7) 0.0415(9) Uani 1 1 d D . . . .
H15C H -0.369(4) -0.460(3) -0.0142(7) 0.062 Uiso 1 1 d D U . . .
H15D H -0.289(5) -0.464(3) 0.0176(8) 0.062 Uiso 1 1 d D U . . .
O16 O -0.4772(5) -0.2695(5) 0.00235(13) 0.0970(17) Uani 1 1 d D . . . .
H16A H -0.451(7) -0.194(4) -0.0105(15) 0.146 Uiso 1 1 d D U . . .
H16B H -0.554(6) -0.340(5) -0.0112(15) 0.146 Uiso 1 1 d D U . . .
O17 O -0.1614(5) -0.0752(4) -0.00718(9) 0.0607(11) Uani 1 1 d D . . . .
H17A H -0.253(3) -0.084(7) -0.0085(12) 0.091 Uiso 1 1 d D U . . .
H17B H -0.126(5) -0.050(6) 0.0154(4) 0.091 Uiso 1 1 d D U . . .
O18 O -0.0406(3) -0.2527(3) -0.03222(8) 0.0440(9) Uani 1 1 d D . . . .
H18A H 0.025(3) -0.175(3) -0.0402(11) 0.066 Uiso 1 1 d D U . . .
H18B H 0.009(4) -0.270(5) -0.0140(8) 0.066 Uiso 1 1 d D U . . .
C97A C 0.3007(7) -0.0699(6) 0.41235(17) 0.0748(18) Uani 0.751(6) 1 d D U P A 1
H97A H 0.305674 -0.077793 0.389415 0.112 Uiso 0.751(6) 1 calc R U P A 1
H97B H 0.207602 -0.124950 0.416071 0.112 Uiso 0.751(6) 1 calc R U P A 1
H97C H 0.327999 0.024261 0.419388 0.112 Uiso 0.751(6) 1 calc R U P A 1
C98A C 0.4598(10) -0.1623(9) 0.4107(2) 0.080(2) Uani 0.751(6) 1 d D U P A 1
H98A H 0.434883 -0.152621 0.388108 0.121 Uiso 0.751(6) 1 calc R U P A 1
H98B H 0.557690 -0.109217 0.417114 0.121 Uiso 0.751(6) 1 calc R U P A 1
H98C H 0.434927 -0.257065 0.413767 0.121 Uiso 0.751(6) 1 calc R U P A 1
N5A N 0.3894(7) -0.1153(7) 0.43013(17) 0.0657(17) Uani 0.751(6) 1 d D U P A 1
C99A C 0.3985(10) -0.1128(9) 0.4636(2) 0.088(3) Uani 0.751(6) 1 d D U P A 1
H99A H 0.344954 -0.085789 0.475149 0.106 Uiso 0.751(6) 1 calc R U P A 1
O9A O 0.4797(8) -0.1477(8) 0.4766(2) 0.131(3) Uani 0.751(6) 1 d D U P A 1
C97B C 0.3007(7) -0.0699(6) 0.41235(17) 0.0748(18) Uani 0.249(6) 1 d D U P A 2
H97D H 0.317255 -0.036608 0.434958 0.112 Uiso 0.249(6) 1 calc R U P A 2
H97E H 0.333125 0.006411 0.399137 0.112 Uiso 0.249(6) 1 calc R U P A 2
H97F H 0.203366 -0.125043 0.405614 0.112 Uiso 0.249(6) 1 calc R U P A 2
C98B C 0.371(3) -0.214(3) 0.3793(4) 0.081(6) Uani 0.249(6) 1 d D U P A 2
H98D H 0.314716 -0.196645 0.361924 0.122 Uiso 0.249(6) 1 calc R U P A 2
H98E H 0.464326 -0.178735 0.374570 0.122 Uiso 0.249(6) 1 calc R U P A 2
H98F H 0.335454 -0.310698 0.381215 0.122 Uiso 0.249(6) 1 calc R U P A 2
N5B N 0.371(2) -0.149(2) 0.4085(5) 0.077(3) Uani 0.249(6) 1 d D U P A 2
C99B C 0.433(3) -0.139(3) 0.4405(5) 0.087(3) Uani 0.249(6) 1 d D U P A 2
H99B H 0.409287 -0.110582 0.459066 0.105 Uiso 0.249(6) 1 calc R U P A 2
O9B O 0.521(2) -0.173(2) 0.4402(5) 0.117(5) Uani 0.249(6) 1 d D U P A 2
C101 C -0.4748(6) -0.1062(6) 0.08894(16) 0.0666(16) Uani 0.709(6) 1 d D U P B 1
H10C H -0.461914 -0.162748 0.072864 0.100 Uiso 0.709(6) 1 calc R U P B 1
H10D H -0.386639 -0.044254 0.100988 0.100 Uiso 0.709(6) 1 calc R U P B 1
H10E H -0.532305 -0.163109 0.103723 0.100 Uiso 0.709(6) 1 calc R U P B 1
C102 C -0.5644(10) 0.0551(10) 0.0926(2) 0.087(3) Uani 0.709(6) 1 d D U P B 1
H10F H -0.537906 0.047197 0.115225 0.131 Uiso 0.709(6) 1 calc R U P B 1
H10G H -0.512593 0.147728 0.087392 0.131 Uiso 0.709(6) 1 calc R U P B 1
H10H H -0.661374 0.031231 0.088507 0.131 Uiso 0.709(6) 1 calc R U P B 1
N6A N -0.5377(9) -0.0317(8) 0.07338(16) 0.0604(18) Uani 0.709(6) 1 d D U P B 1
C103 C -0.5652(9) -0.0425(9) 0.0398(2) 0.067(2) Uani 0.709(6) 1 d D U P B 1
H103 H -0.546146 -0.104523 0.028063 0.081 Uiso 0.709(6) 1 calc R U P B 1
O10A O -0.6104(8) 0.0214(8) 0.02559(19) 0.111(3) Uani 0.709(6) 1 d D U P B 1
C104 C -0.4748(6) -0.1062(6) 0.08894(16) 0.0666(16) Uani 0.291(6) 1 d D U P B 2
H10I H -0.449118 -0.174159 0.081134 0.100 Uiso 0.291(6) 1 calc R U P B 2
H10J H -0.394909 -0.031593 0.101067 0.100 Uiso 0.291(6) 1 calc R U P B 2
H10K H -0.543805 -0.146406 0.102908 0.100 Uiso 0.291(6) 1 calc R U P B 2
C105 C -0.575(2) 0.0418(19) 0.0651(5) 0.069(4) Uani 0.291(6) 1 d D U P B 2
H10L H -0.555142 0.077355 0.087623 0.104 Uiso 0.291(6) 1 calc R U P B 2
H10M H -0.528588 0.114842 0.051878 0.104 Uiso 0.291(6) 1 calc R U P B 2
H10N H -0.672613 0.001756 0.057884 0.104 Uiso 0.291(6) 1 calc R U P B 2
N6B N -0.528(3) -0.057(2) 0.0622(4) 0.073(3) Uani 0.291(6) 1 d D U P B 2
C106 C -0.533(2) -0.137(2) 0.0350(4) 0.088(4) Uani 0.291(6) 1 d D U P B 2
H106 H -0.506040 -0.207168 0.035932 0.105 Uiso 0.291(6) 1 calc R U P B 2
O10B O -0.574(2) -0.105(2) 0.0108(4) 0.123(5) Uani 0.291(6) 1 d D U P B 2
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
N1 C1 C2 124.0(4) . . ?
C1 C2 C3 119.0(4) . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 121.5(4) . . ?
C4 C3 C6 120.8(4) . . ?
C5 C4 C3 118.5(4) . . ?
N1 C5 C4 124.6(4) . . ?
C7 C6 C3 178.8(5) . . ?
C6 C7 C8 174.9(4) . . ?
C7 C8 C9 110.3(3) . . ?
C7 C8 C14 112.0(3) . . ?
C9 C8 C14 108.4(3) . . ?
C7 C8 C13 108.9(3) . . ?
C9 C8 C13 108.8(3) . . ?
C14 C8 C13 108.4(3) . . ?
C8 C9 C10 109.9(3) . . ?
C11 C10 C9 110.2(3) . . ?
C16 C11 C15 111.7(3) . . ?
C16 C11 C12 110.7(3) . . ?
C15 C11 C12 108.5(3) . . ?
C16 C11 C10 107.4(3) . . ?
C15 C11 C10 109.0(3) . . ?
C12 C11 C10 109.5(3) . . ?
C13 C12 C11 109.5(3) . . ?
C12 C13 C8 110.6(3) . . ?
C8 C14 C15 110.3(3) . . ?
C11 C15 C14 109.3(3) . . ?
C17 C16 C11 174.3(4) . . ?
C16 C17 C18 176.0(4) . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 C17 121.2(4) . . ?
C23 C18 C17 119.9(3) . . ?
C20 C19 C18 120.5(4) . . ?
C19 C20 C21 120.5(4) . . ?
C22 C21 C20 118.6(4) . . ?
C22 C21 C24 120.1(4) . . ?
C20 C21 C24 121.3(3) . . ?
C23 C22 C21 121.2(4) . . ?
C22 C23 C18 120.2(4) . . ?
O2 C24 O1 124.7(4) . . ?
O2 C24 C21 117.5(3) . . ?
O1 C24 C21 117.7(4) . . ?
N2 C25 C26 123.7(4) . . ?
C25 C26 C27 119.7(4) . . ?
C28 C27 C26 117.4(4) . . ?
C28 C27 C30 121.5(4) . . ?
C26 C27 C30 121.1(4) . . ?
C29 C28 C27 118.7(4) . . ?
N2 C29 C28 123.6(4) . . ?
C31 C30 C27 177.2(4) . . ?
C30 C31 C32 176.7(4) . . ?
C31 C32 C33 111.0(3) . . ?
C31 C32 C37 111.7(3) . . ?
C33 C32 C37 108.8(3) . . ?
C31 C32 C39 107.6(3) . . ?
C33 C32 C39 109.2(3) . . ?
C37 C32 C39 108.5(3) . . ?
C32 C33 C34 109.6(3) . . ?
C33 C34 C35 110.2(3) . . ?
C40 C35 C38 110.0(3) . . ?
C40 C35 C34 109.1(3) . . ?
C38 C35 C34 108.5(3) . . ?
C40 C35 C36 112.2(3) . . ?
C38 C35 C36 108.1(3) . . ?
C34 C35 C36 108.9(3) . . ?
C35 C36 C37 109.6(3) . . ?
C32 C37 C36 109.2(3) . . ?
C35 C38 C39 109.7(3) . . ?
C38 C39 C32 109.5(3) . . ?
C41 C40 C35 174.7(4) . . ?
C40 C41 C42 176.7(4) . . ?
C47 C42 C43 118.8(4) . . ?
C47 C42 C41 121.3(4) . . ?
C43 C42 C41 119.8(4) . . ?
C44 C43 C42 120.6(4) . . ?
C43 C44 C45 120.4(4) . . ?
C44 C45 C46 118.8(4) . . ?
C44 C45 C48 121.3(4) . . ?
C46 C45 C48 119.9(4) . . ?
C47 C46 C45 121.2(4) . . ?
C46 C47 C42 120.0(4) . . ?
O4 C48 O3 123.6(4) . . ?
O4 C48 C45 117.7(4) . . ?
O3 C48 C45 118.6(4) . . ?
O2 Li1 O12 124.0(4) . . ?
O2 Li1 O3 115.8(4) . . ?
O12 Li1 O3 104.6(4) . . ?
O2 Li1 O11 108.5(4) . . ?
O12 Li1 O11 94.3(4) . . ?
O3 Li1 O11 106.5(4) . . ?
O2 Li1 Li2 96.7(3) . . ?
O12 Li1 Li2 71.7(3) . . ?
O3 Li1 Li2 140.0(4) . . ?
O11 Li1 Li2 37.2(2) . . ?
O4 Li2 O14 112.6(4) 2_556 . ?
O4 Li2 O13 113.5(4) 2_556 . ?
O14 Li2 O13 105.0(4) . . ?
O4 Li2 O11 96.9(3) 2_556 . ?
O14 Li2 O11 112.9(4) . . ?
O13 Li2 O11 116.1(4) . . ?
O4 Li2 Li1 99.5(3) 2_556 . ?
O14 Li2 Li1 140.7(4) . . ?
O13 Li2 Li1 80.6(3) . . ?
O11 Li2 Li1 38.3(2) . . ?
C1 N1 C5 116.2(4) . . ?
C25 N2 C29 116.9(4) . . ?
C24 O2 Li1 142.8(3) . . ?
C48 O3 Li1 153.4(4) . . ?
C48 O4 Li2 129.0(4) . 2_556 ?
Li2 O11 Li1 104.5(3) . . ?
N3 C49 C50 124.0(4) . . ?
C49 C50 C51 118.4(4) . . ?
C50 C51 C52 117.7(4) . . ?
C50 C51 C54 122.0(4) . . ?
C52 C51 C54 120.2(4) . . ?
C53 C52 C51 119.5(4) . . ?
N3 C53 C52 123.8(4) . . ?
C55 C54 C51 177.2(4) . . ?
C54 C55 C56 175.2(4) . . ?
C55 C56 C62 111.2(3) . . ?
C55 C56 C57 112.7(3) . . ?
C62 C56 C57 108.6(3) . . ?
C55 C56 C61 107.2(3) . . ?
C62 C56 C61 109.0(3) . . ?
C57 C56 C61 108.1(3) . . ?
C56 C57 C58 109.2(3) . . ?
C59 C58 C57 110.1(3) . . ?
C64 C59 C60 110.4(3) . . ?
C64 C59 C58 112.9(3) . . ?
C60 C59 C58 107.8(3) . . ?
C64 C59 C63 108.7(3) . . ?
C60 C59 C63 108.4(3) . . ?
C58 C59 C63 108.5(3) . . ?
C61 C60 C59 109.5(3) . . ?
C60 C61 C56 110.5(3) . . ?
C56 C62 C63 109.5(3) . . ?
C62 C63 C59 110.6(3) . . ?
C65 C64 C59 175.4(4) . . ?
C64 C65 C66 177.2(4) . . ?
C71 C66 C67 119.4(4) . . ?
C71 C66 C65 121.2(4) . . ?
C67 C66 C65 119.4(4) . . ?
C68 C67 C66 119.5(4) . . ?
C67 C68 C69 121.7(4) . . ?
C68 C69 C70 118.4(4) . . ?
C68 C69 C72 119.8(4) . . ?
C70 C69 C72 121.8(4) . . ?
C71 C70 C69 120.8(4) . . ?
C70 C71 C66 120.2(4) . . ?
O6 C72 O5 124.3(4) . . ?
O6 C72 C69 117.7(3) . . ?
O5 C72 C69 118.0(4) . . ?
N4 C73 C74 123.8(5) . . ?
C73 C74 C75 119.3(4) . . ?
C76 C75 C74 117.3(4) . . ?
C76 C75 C78 121.5(4) . . ?
C74 C75 C78 121.2(4) . . ?
C77 C76 C75 119.2(4) . . ?
N4 C77 C76 123.8(4) . . ?
C79 C78 C75 179.1(5) . . ?
C78 C79 C80 173.5(5) . . ?
C79 C80 C86 108.8(3) . . ?
C79 C80 C85 110.2(3) . . ?
C86 C80 C85 109.0(3) . . ?
C79 C80 C81 112.4(3) . . ?
C86 C80 C81 108.0(3) . . ?
C85 C80 C81 108.3(3) . . ?
C82 C81 C80 110.6(3) . . ?
C83 C82 C81 110.1(3) . . ?
C88 C83 C82 112.5(3) . . ?
C88 C83 C87 110.4(3) . . ?
C82 C83 C87 107.7(3) . . ?
C88 C83 C84 108.6(3) . . ?
C82 C83 C84 108.5(3) . . ?
C87 C83 C84 109.0(3) . . ?
C85 C84 C83 111.2(3) . . ?
C84 C85 C80 109.4(3) . . ?
C80 C86 C87 111.0(3) . . ?
C86 C87 C83 109.5(3) . . ?
C89 C88 C83 174.0(4) . . ?
C88 C89 C90 178.5(4) . . ?
C91 C90 C95 118.6(4) . . ?
C91 C90 C89 120.1(4) . . ?
C95 C90 C89 121.3(3) . . ?
C92 C91 C90 120.8(4) . . ?
C93 C92 C91 120.0(4) . . ?
C92 C93 C94 119.0(4) . . ?
C92 C93 C96 121.0(4) . . ?
C94 C93 C96 120.0(4) . . ?
C95 C94 C93 121.1(4) . . ?
C94 C95 C90 120.3(4) . . ?
O8 C96 O7 124.9(4) . . ?
O8 C96 C93 117.1(4) . . ?
O7 C96 C93 118.0(4) . . ?
O6 Li3 O16 122.7(5) . . ?
O6 Li3 O7 115.7(4) . . ?
O16 Li3 O7 104.7(4) . . ?
O6 Li3 O15 107.7(4) . . ?
O16 Li3 O15 95.5(4) . . ?
O7 Li3 O15 108.1(4) . . ?
O6 Li3 Li4 94.2(4) . . ?
O16 Li3 Li4 74.1(3) . . ?
O7 Li3 Li4 142.3(4) . . ?
O15 Li3 Li4 37.0(2) . . ?
O8 Li4 O18 112.4(4) 2_445 . ?
O8 Li4 O17 114.1(4) 2_445 . ?
O18 Li4 O17 106.1(4) . . ?
O8 Li4 O15 97.8(4) 2_445 . ?
O18 Li4 O15 110.2(4) . . ?
O17 Li4 O15 116.1(4) . . ?
O8 Li4 Li3 103.7(4) 2_445 . ?
O18 Li4 Li3 135.2(4) . . ?
O17 Li4 Li3 81.0(3) . . ?
O15 Li4 Li3 36.9(2) . . ?
C53 N3 C49 116.7(4) . . ?
C77 N4 C73 116.6(4) . . ?
C72 O6 Li3 146.3(4) . . ?
C96 O7 Li3 156.2(4) . . ?
C96 O8 Li4 129.1(3) . 2_445 ?
Li3 O15 Li4 106.1(4) . . ?
C99A N5A C97A 119.2(7) . . ?
C99A N5A C98A 126.4(7) . . ?
C97A N5A C98A 114.3(7) . . ?
O9A C99A N5A 114.5(10) . . ?
C98B N5B C99B 134.1(17) . . ?
C98B N5B C97B 125.8(16) . . ?
C99B N5B C97B 100.1(13) . . ?
O9B C99B N5B 108.1(18) . . ?
C102 N6A C103 122.5(7) . . ?
C102 N6A C101 117.7(7) . . ?
C103 N6A C101 119.7(6) . . ?
O10A C103 N6A 122.8(9) . . ?
C105 N6B C106 130.7(15) . . ?
C105 N6B C104 124.0(14) . . ?
C106 N6B C104 105.1(12) . . ?
O10B C106 N6B 112.1(16) . . ?
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
C1 N1 1.329(6) . ?
C1 C2 1.380(6) . ?
C2 C3 1.389(6) . ?
C3 C4 1.394(6) . ?
C3 C6 1.436(6) . ?
C4 C5 1.371(6) . ?
C5 N1 1.341(6) . ?
C6 C7 1.200(5) . ?
C7 C8 1.462(5) . ?
C8 C9 1.535(6) . ?
C8 C14 1.536(5) . ?
C8 C13 1.537(5) . ?
C9 C10 1.538(5) . ?
C10 C11 1.534(5) . ?
C11 C16 1.479(5) . ?
C11 C15 1.531(5) . ?
C11 C12 1.535(5) . ?
C12 C13 1.534(5) . ?
C14 C15 1.554(5) . ?
C16 C17 1.195(5) . ?
C17 C18 1.450(5) . ?
C18 C19 1.394(5) . ?
C18 C23 1.397(6) . ?
C19 C20 1.387(5) . ?
C20 C21 1.394(6) . ?
C21 C22 1.392(5) . ?
C21 C24 1.518(5) . ?
C22 C23 1.378(5) . ?
C24 O2 1.245(5) . ?
C24 O1 1.260(5) . ?
C25 N2 1.329(6) . ?
C25 C26 1.361(6) . ?
C26 C27 1.388(6) . ?
C27 C28 1.388(6) . ?
C27 C30 1.439(5) . ?
C28 C29 1.379(6) . ?
C29 N2 1.338(6) . ?
C30 C31 1.191(5) . ?
C31 C32 1.474(5) . ?
C32 C33 1.521(5) . ?
C32 C37 1.533(5) . ?
C32 C39 1.552(5) . ?
C33 C34 1.532(5) . ?
C34 C35 1.540(5) . ?
C35 C40 1.472(5) . ?
C35 C38 1.528(5) . ?
C35 C36 1.543(5) . ?
C36 C37 1.548(5) . ?
C38 C39 1.537(5) . ?
C40 C41 1.192(5) . ?
C41 C42 1.439(5) . ?
C42 C47 1.390(6) . ?
C42 C43 1.400(6) . ?
C43 C44 1.381(5) . ?
C44 C45 1.385(6) . ?
C45 C46 1.391(6) . ?
C45 C48 1.499(5) . ?
C46 C47 1.381(6) . ?
C48 O4 1.249(5) . ?
C48 O3 1.271(5) . ?
Li1 O2 1.919(8) . ?
Li1 O12 1.930(8) . ?
Li1 O3 1.930(8) . ?
Li1 O11 2.056(9) . ?
Li1 Li2 3.213(11) . ?
Li2 O4 1.919(8) 2_556 ?
Li2 O14 1.927(9) . ?
Li2 O13 1.943(8) . ?
Li2 O11 2.007(8) . ?
C49 N3 1.336(6) . ?
C49 C50 1.384(6) . ?
C50 C51 1.387(6) . ?
C51 C52 1.393(6) . ?
C51 C54 1.432(5) . ?
C52 C53 1.362(6) . ?
C53 N3 1.336(5) . ?
C54 C55 1.196(5) . ?
C55 C56 1.465(5) . ?
C56 C62 1.525(5) . ?
C56 C57 1.535(5) . ?
C56 C61 1.550(5) . ?
C57 C58 1.548(5) . ?
C58 C59 1.540(5) . ?
C59 C64 1.464(5) . ?
C59 C60 1.535(5) . ?
C59 C63 1.545(5) . ?
C60 C61 1.532(5) . ?
C62 C63 1.536(5) . ?
C64 C65 1.197(5) . ?
C65 C66 1.446(5) . ?
C66 C71 1.393(5) . ?
C66 C67 1.396(6) . ?
C67 C68 1.377(5) . ?
C68 C69 1.388(5) . ?
C69 C70 1.389(6) . ?
C69 C72 1.509(5) . ?
C70 C71 1.383(5) . ?
C72 O6 1.250(5) . ?
C72 O5 1.256(5) . ?
C73 N4 1.346(6) . ?
C73 C74 1.374(6) . ?
C74 C75 1.393(6) . ?
C75 C76 1.394(6) . ?
C75 C78 1.434(6) . ?
C76 C77 1.383(6) . ?
C77 N4 1.333(6) . ?
C78 C79 1.196(6) . ?
C79 C80 1.465(5) . ?
C80 C86 1.535(5) . ?
C80 C85 1.538(5) . ?
C80 C81 1.549(5) . ?
C81 C82 1.535(5) . ?
C82 C83 1.534(5) . ?
C83 C88 1.463(5) . ?
C83 C87 1.548(5) . ?
C83 C84 1.547(5) . ?
C84 C85 1.536(5) . ?
C86 C87 1.538(5) . ?
C88 C89 1.195(5) . ?
C89 C90 1.438(5) . ?
C90 C91 1.391(5) . ?
C90 C95 1.393(6) . ?
C91 C92 1.387(5) . ?
C92 C93 1.385(6) . ?
C93 C94 1.388(5) . ?
C93 C96 1.505(5) . ?
C94 C95 1.370(5) . ?
C96 O8 1.249(5) . ?
C96 O7 1.267(5) . ?
Li3 O6 1.910(8) . ?
Li3 O16 1.917(9) . ?
Li3 O7 1.940(9) . ?
Li3 O15 2.019(11) . ?
Li3 Li4 3.230(12) . ?
Li4 O8 1.914(8) 2_445 ?
Li4 O18 1.914(10) . ?
Li4 O17 1.917(9) . ?
Li4 O15 2.025(8) . ?
C97A N5A 1.429(8) . ?
C98A N5A 1.432(6) . ?
N5A C99A 1.402(7) . ?
C99A O9A 1.203(7) . ?
C97B N5B 1.427(15) . ?
C98B N5B 1.413(8) . ?
N5B C99B 1.414(8) . ?
C99B O9B 1.184(9) . ?
C101 N6A 1.416(8) . ?
C102 N6A 1.396(6) . ?
N6A C103 1.401(7) . ?
C103 O10A 1.168(7) . ?
C104 N6B 1.429(14) . ?
C105 N6B 1.412(8) . ?
N6B C106 1.417(8) . ?
C106 O10B 1.186(9) . ?
