#------------------------------------------------------------------------------
#$Date: 2022-08-18 00:55:13 +0300 (Thu, 18 Aug 2022) $
#$Revision: 277281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130538.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_7130538
loop_
_publ_author_name
'Tej, Varun'
'McArthur, Sarah'
'Banda, Isaac'
'Gregory, Aaron'
'Fisher, Steven P.'
'McArthur, Scott'
'Lavallo, Vince'
_publ_section_title
;
 Fusing 10-vertex closo-Carborane Anions with N-Heterocyclic Carbenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02596E
_journal_year                    2022
_chemical_formula_sum            'C36.83 H82.67 B18 Li3 N2 O7.96'
_chemical_formula_weight         896.49
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                114.0568(16)
_cell_angle_beta                 100.8752(17)
_cell_angle_gamma                102.6755(17)
_cell_formula_units_Z            2
_cell_length_a                   9.5622(10)
_cell_length_b                   18.2827(19)
_cell_length_c                   18.5319(19)
_cell_measurement_reflns_used    8766
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      2.23
_cell_volume                     2742.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.485
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.485
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14348
_diffrn_reflns_point_group_measured_fraction_full 0.485
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         19.587
_diffrn_reflns_theta_min         2.193
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle frag'
_exptl_crystal_F_000             961
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   0.970
_exptl_transmission_factor_min   0.841
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     1104
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0963P)²+1.7749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3759
_reflns_number_total             4819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02596e1.cif
_cod_data_source_block           vL275SL_0m-5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130538
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2013-4
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
N1 N 0.3525(5) 0.2517(3) -0.0717(3) 0.0547(12) Uani 1 1 d . . . . .
C2 C 0.4389(6) 0.2768(3) 0.0071(4) 0.0555(15) Uani 1 1 d . . . . .
N3 N 0.5065(5) 0.3612(3) 0.0355(3) 0.0525(12) Uani 1 1 d . . . . .
C4 C 0.4695(6) 0.3929(3) -0.0217(4) 0.0553(15) Uani 1 1 d . . . . .
C5 C 0.3693(6) 0.3201(3) -0.0889(4) 0.0566(15) Uani 1 1 d . . . . .
H5 H 0.3185 0.3167 -0.1400 0.068 Uiso 1 1 calc R U . . .
C1A C 0.2519(6) 0.1673(3) -0.1273(3) 0.0581(15) Uani 1 1 d . . . . .
B2A B 0.0877(8) 0.1270(4) -0.1238(5) 0.078(2) Uani 1 1 d . . . . .
H2A H 0.0397 0.1638 -0.0758 0.094 Uiso 1 1 calc R U . . .
B3A B 0.2434(8) 0.0861(4) -0.1129(4) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.3204 0.0902 -0.0567 0.078 Uiso 1 1 calc R U . . .
B4A B 0.2828(9) 0.0972(4) -0.2012(4) 0.072(2) Uani 1 1 d . . . . .
H4A H 0.3907 0.1093 -0.2165 0.086 Uiso 1 1 calc R U . . .
B5A B 0.1273(9) 0.1400(4) -0.2093(5) 0.085(2) Uani 1 1 d . . . . .
H5A H 0.1111 0.1872 -0.2312 0.101 Uiso 1 1 calc R U . . .
B6A B -0.0305(10) 0.0547(5) -0.2258(6) 0.099(3) Uani 1 1 d . . . . .
H6A H -0.1479 0.0552 -0.2467 0.118 Uiso 1 1 calc R U . . .
B7A B 0.0500(9) 0.0161(4) -0.1586(5) 0.085(2) Uani 1 1 d . . . . .
H7A H -0.0021 -0.0148 -0.1245 0.102 Uiso 1 1 calc R U . . .
B8A B 0.1854(9) -0.0062(4) -0.2135(4) 0.071(2) Uani 1 1 d . . . . .
H8A H 0.2435 -0.0548 -0.2239 0.085 Uiso 1 1 calc R U . . .
B9A B 0.1027(10) 0.0314(4) -0.2826(5) 0.091(3) Uani 1 1 d . . . . .
H9A H 0.0933 0.0133 -0.3493 0.109 Uiso 1 1 calc R U . . .
B10A B 0.0013(10) -0.0390(5) -0.2615(5) 0.095(3) Uani 1 1 d . . . . .
H10A H -0.0783 -0.1049 -0.3049 0.115 Uiso 1 1 calc R U . . .
C1B C 0.6080(6) 0.4164(3) 0.1190(3) 0.0539(14) Uani 1 1 d . . . . .
B2B B 0.5692(9) 0.4324(5) 0.2033(5) 0.076(2) Uani 1 1 d . . . . .
H2B H 0.4561 0.3992 0.2037 0.092 Uiso 1 1 calc R U . . .
B3B B 0.6265(8) 0.5140(4) 0.1719(4) 0.0640(19) Uani 1 1 d . . . . .
H3B H 0.5582 0.5459 0.1468 0.077 Uiso 1 1 calc R U . . .
B4B B 0.7765(8) 0.4750(4) 0.1417(5) 0.075(2) Uani 1 1 d . . . . .
H4B H 0.8295 0.4757 0.0929 0.090 Uiso 1 1 calc R U . . .
B5B B 0.7200(8) 0.3932(5) 0.1730(4) 0.075(2) Uani 1 1 d . . . . .
H5B H 0.7281 0.3277 0.1489 0.090 Uiso 1 1 calc R U . . .
B6B B 0.7383(10) 0.4544(6) 0.2812(5) 0.095(3) Uani 1 1 d . . . . .
H6B H 0.7343 0.4241 0.3228 0.114 Uiso 1 1 calc R U . . .
B7B B 0.6745(9) 0.5403(5) 0.2792(5) 0.085(2) Uani 1 1 d . . . . .
H7B H 0.6187 0.5796 0.3201 0.102 Uiso 1 1 calc R U . . .
B8B B 0.8173(9) 0.5700(5) 0.2361(5) 0.087(2) Uani 1 1 d . . . . .
H8B H 0.8773 0.6329 0.2418 0.105 Uiso 1 1 calc R U . . .
B9B B 0.8852(9) 0.4843(5) 0.2379(5) 0.094(3) Uani 1 1 d . . . . .
H9B H 1.0000 0.4776 0.2449 0.113 Uiso 1 1 calc R U . . .
B10B B 0.8561(10) 0.5546(6) 0.3197(5) 0.099(3) Uani 1 1 d . . . . .
H10B H 0.9365 0.5989 0.3837 0.118 Uiso 1 1 calc R U . . .
Li1 Li 0.4944(10) 0.2052(7) 0.0629(6) 0.083(3) Uani 1 1 d D . . . .
Li2 Li 0.3839(11) 0.4987(6) 0.0181(7) 0.071(3) Uani 1 1 d . . . . .
Li4 Li 0.5099(13) 0.7832(4) 0.4302(8) 0.100(4) Uani 1 1 d D . . . .
O1T O 0.613(2) 0.1379(15) 0.0228(12) 0.090(3) Uani 0.390(15) 1 d D U P A 1
C1T C 0.732(2) 0.1333(17) 0.0792(11) 0.116(7) Uani 0.390(15) 1 d D U P A 1
H1A H 0.6898 0.0918 0.0976 0.139 Uiso 0.390(15) 1 calc R U P A 1
H1B H 0.7838 0.1894 0.1288 0.139 Uiso 0.390(15) 1 calc R U P A 1
C2T C 0.840(2) 0.105(2) 0.0327(14) 0.152(8) Uani 0.390(15) 1 d D U P A 1
H2C H 0.8793 0.0658 0.0474 0.182 Uiso 0.390(15) 1 calc R U P A 1
H2D H 0.9260 0.1548 0.0447 0.182 Uiso 0.390(15) 1 calc R U P A 1
C3T C 0.743(3) 0.0614(18) -0.0580(12) 0.130(8) Uani 0.390(15) 1 d D U P A 1
H3C H 0.6834 0.0019 -0.0761 0.156 Uiso 0.390(15) 1 calc R U P A 1
H3D H 0.8053 0.0625 -0.0950 0.156 Uiso 0.390(15) 1 calc R U P A 1
C4T C 0.643(2) 0.1163(18) -0.0555(11) 0.105(6) Uani 0.390(15) 1 d D U P A 1
H4C H 0.6949 0.1679 -0.0580 0.125 Uiso 0.390(15) 1 calc R U P A 1
H4D H 0.5475 0.0842 -0.1025 0.125 Uiso 0.390(15) 1 calc R U P A 1
O1U O 0.6470(14) 0.1561(8) 0.0426(8) 0.090(3) Uani 0.610(15) 1 d D U P A 2
C1U C 0.686(2) 0.0908(9) 0.0568(8) 0.108(5) Uani 0.610(15) 1 d D U P A 2
H1C H 0.5969 0.0515 0.0568 0.129 Uiso 0.610(15) 1 calc R U P A 2
H1D H 0.7651 0.1160 0.1113 0.129 Uiso 0.610(15) 1 calc R U P A 2
C2U C 0.745(2) 0.0437(9) -0.0126(9) 0.117(5) Uani 0.610(15) 1 d D U P A 2
H2E H 0.7038 -0.0184 -0.0338 0.140 Uiso 0.610(15) 1 calc R U P A 2
H2F H 0.8566 0.0618 0.0064 0.140 Uiso 0.610(15) 1 calc R U P A 2
C3U C 0.688(2) 0.0685(9) -0.0790(6) 0.110(5) Uani 0.610(15) 1 d D U P A 2
H3E H 0.7552 0.0664 -0.1141 0.132 Uiso 0.610(15) 1 calc R U P A 2
H3F H 0.5842 0.0315 -0.1148 0.132 Uiso 0.610(15) 1 calc R U P A 2
C4U C 0.695(2) 0.1589(9) -0.0257(11) 0.119(5) Uani 0.610(15) 1 d D U P A 2
H4E H 0.7990 0.1990 -0.0054 0.143 Uiso 0.610(15) 1 calc R U P A 2
H4F H 0.6266 0.1765 -0.0575 0.143 Uiso 0.610(15) 1 calc R U P A 2
O2T O 0.406(4) 0.182(2) 0.1377(17) 0.118(8) Uani 0.41(2) 1 d D U P A 1
C5T C 0.257(4) 0.186(3) 0.1119(12) 0.117(8) Uani 0.41(2) 1 d D U P A 1
H5C H 0.1876 0.1286 0.0691 0.141 Uiso 0.41(2) 1 calc R U P A 1
H5D H 0.2593 0.2249 0.0876 0.141 Uiso 0.41(2) 1 calc R U P A 1
C6T C 0.204(3) 0.216(2) 0.1867(16) 0.123(6) Uani 0.41(2) 1 d D U P A 1
H6C H 0.1231 0.1697 0.1835 0.147 Uiso 0.41(2) 1 calc R U P A 1
H6D H 0.1662 0.2636 0.1917 0.147 Uiso 0.41(2) 1 calc R U P A 1
C7T C 0.344(3) 0.2455(16) 0.2599(11) 0.135(7) Uani 0.41(2) 1 d D U P A 1
H7C H 0.3172 0.2364 0.3054 0.162 Uiso 0.41(2) 1 calc R U P A 1
H7D H 0.4020 0.3061 0.2818 0.162 Uiso 0.41(2) 1 calc R U P A 1
C8T C 0.432(3) 0.188(2) 0.2196(17) 0.142(8) Uani 0.41(2) 1 d D U P A 1
H8C H 0.5408 0.2133 0.2515 0.171 Uiso 0.41(2) 1 calc R U P A 1
H8D H 0.3929 0.1312 0.2159 0.171 Uiso 0.41(2) 1 calc R U P A 1
O2U O 0.3929(19) 0.1822(12) 0.1331(10) 0.089(4) Uani 0.59(2) 1 d D U P A 2
C5U C 0.2359(18) 0.1735(16) 0.1235(9) 0.093(5) Uani 0.59(2) 1 d D U P A 2
H5E H 0.1735 0.1131 0.0986 0.111 Uiso 0.59(2) 1 calc R U P A 2
H5F H 0.1984 0.1976 0.0876 0.111 Uiso 0.59(2) 1 calc R U P A 2
C6U C 0.232(2) 0.2233(17) 0.2115(11) 0.152(7) Uani 0.59(2) 1 d D U P A 2
H6E H 0.1304 0.2043 0.2165 0.182 Uiso 0.59(2) 1 calc R U P A 2
H6F H 0.2637 0.2851 0.2303 0.182 Uiso 0.59(2) 1 calc R U P A 2
C7U C 0.347(2) 0.1992(17) 0.2590(9) 0.167(7) Uani 0.59(2) 1 d D U P A 2
H7E H 0.3870 0.2402 0.3190 0.200 Uiso 0.59(2) 1 calc R U P A 2
H7F H 0.3039 0.1414 0.2519 0.200 Uiso 0.59(2) 1 calc R U P A 2
C8U C 0.4698(18) 0.2035(16) 0.2168(11) 0.138(5) Uani 0.59(2) 1 d D U P A 2
H8E H 0.5451 0.2612 0.2456 0.166 Uiso 0.59(2) 1 calc R U P A 2
H8F H 0.5222 0.1626 0.2175 0.166 Uiso 0.59(2) 1 calc R U P A 2
O3T O 0.2005(4) 0.4727(2) 0.0444(3) 0.0775(12) Uani 1 1 d . U . . .
C9T C 0.0736(7) 0.4053(5) -0.0250(5) 0.098(2) Uani 1 1 d . U . . .
H9C H 0.1085 0.3748 -0.0721 0.118 Uiso 1 1 calc R U . . .
H9D H -0.0006 0.4291 -0.0438 0.118 Uiso 1 1 calc R U . . .
C10T C 0.0033(8) 0.3461(4) 0.0052(5) 0.100(2) Uani 1 1 d . U . . .
H10C H -0.0927 0.3532 0.0142 0.120 Uiso 1 1 calc R U . . .
H10D H -0.0161 0.2863 -0.0350 0.120 Uiso 1 1 calc R U . . .
C11T C 0.1184(8) 0.3718(4) 0.0850(5) 0.101(2) Uani 1 1 d . U . . .
H11A H 0.1913 0.3407 0.0757 0.122 Uiso 1 1 calc R U . . .
H11B H 0.0702 0.3611 0.1242 0.122 Uiso 1 1 calc R U . . .
C12T C 0.1955(7) 0.4661(4) 0.1179(4) 0.0876(19) Uani 1 1 d . U . . .
H12A H 0.1363 0.4996 0.1467 0.105 Uiso 1 1 calc R U . . .
H12B H 0.2983 0.4857 0.1567 0.105 Uiso 1 1 calc R U . . .
O4T O 0.4010(6) 0.7689(3) 0.3253(3) 0.1068(16) Uani 1 1 d . U . . .
C13T C 0.4405(9) 0.7330(5) 0.2499(5) 0.113(2) Uani 1 1 d . U . . .
H13A H 0.5343 0.7725 0.2539 0.136 Uiso 1 1 calc R U . . .
H13B H 0.4574 0.6788 0.2410 0.136 Uiso 1 1 calc R U . . .
C14T C 0.3179(10) 0.7185(6) 0.1819(6) 0.137(3) Uani 1 1 d D U . . .
H14A H 0.2926 0.6613 0.1346 0.164 Uiso 0.44(3) 1 calc R U P B 1
H14B H 0.3453 0.7612 0.1626 0.164 Uiso 0.44(3) 1 calc R U P B 1
H14C H 0.2525 0.6582 0.1517 0.164 Uiso 0.56(3) 1 calc R U P B 2
H14D H 0.3558 0.7343 0.1423 0.164 Uiso 0.56(3) 1 calc R U P B 2
C15T C 0.1898(16) 0.726(2) 0.2135(7) 0.134(6) Uani 0.44(3) 1 d D U P B 1
H15A H 0.1213 0.6687 0.1984 0.161 Uiso 0.44(3) 1 calc R U P B 1
H15B H 0.1321 0.7543 0.1908 0.161 Uiso 0.44(3) 1 calc R U P B 1
C15U C 0.237(3) 0.7730(18) 0.2220(9) 0.134(6) Uani 0.56(3) 1 d D U P B 2
H15C H 0.1292 0.7495 0.1893 0.161 Uiso 0.56(3) 1 calc R U P B 2
H15D H 0.2799 0.8305 0.2283 0.161 Uiso 0.56(3) 1 calc R U P B 2
C16T C 0.2572(10) 0.7759(6) 0.3040(5) 0.133(3) Uani 1 1 d D U . . .
H16A H 0.2658 0.8361 0.3215 0.160 Uiso 0.44(3) 1 calc R U P B 1
H16B H 0.1934 0.7545 0.3321 0.160 Uiso 0.44(3) 1 calc R U P B 1
H16C H 0.2529 0.8301 0.3452 0.160 Uiso 0.56(3) 1 calc R U P B 2
H16D H 0.1784 0.7283 0.3006 0.160 Uiso 0.56(3) 1 calc R U P B 2
O5T O 0.7206(5) 0.8111(3) 0.4437(3) 0.1131(16) Uani 1 1 d D U . . .
C17T C 0.8180(10) 0.8895(6) 0.4551(10) 0.133(4) Uani 0.699(8) 1 d D U P C 1
H17A H 0.8296 0.9365 0.5096 0.160 Uiso 0.699(8) 1 calc R U P C 1
H17B H 0.7751 0.9027 0.4108 0.160 Uiso 0.699(8) 1 calc R U P C 1
C18T C 0.9668(10) 0.8789(7) 0.4513(10) 0.115(4) Uani 0.699(8) 1 d D U P C 1
H18A H 0.9855 0.8783 0.4003 0.138 Uiso 0.699(8) 1 calc R U P C 1
H18B H 1.0490 0.9261 0.5003 0.138 Uiso 0.699(8) 1 calc R U P C 1
C19T C 0.9602(11) 0.7966(7) 0.4505(12) 0.147(5) Uani 0.699(8) 1 d D U P C 1
H19A H 1.0491 0.8038 0.4933 0.176 Uiso 0.699(8) 1 calc R U P C 1
H19B H 0.9579 0.7543 0.3954 0.176 Uiso 0.699(8) 1 calc R U P C 1
C20T C 0.8169(11) 0.7684(7) 0.4691(9) 0.130(4) Uani 0.699(8) 1 d D U P C 1
H20A H 0.7688 0.7060 0.4370 0.156 Uiso 0.699(8) 1 calc R U P C 1
H20B H 0.8376 0.7856 0.5291 0.156 Uiso 0.699(8) 1 calc R U P C 1
C17U C 0.7823(16) 0.7956(18) 0.3761(8) 0.126(7) Uani 0.301(8) 1 d D U P C 2
H17C H 0.7517 0.8265 0.3461 0.151 Uiso 0.301(8) 1 calc R U P C 2
H17D H 0.7452 0.7343 0.3364 0.151 Uiso 0.301(8) 1 calc R U P C 2
C18U C 0.9512(16) 0.827(2) 0.4129(14) 0.109(7) Uani 0.301(8) 1 d D U P C 2
H18C H 0.9971 0.8805 0.4125 0.131 Uiso 0.301(8) 1 calc R U P C 2
H18D H 0.9945 0.7840 0.3816 0.131 Uiso 0.301(8) 1 calc R U P C 2
C19U C 0.9775(14) 0.840(2) 0.5015(13) 0.135(9) Uani 0.301(8) 1 d D U P C 2
H19C H 1.0733 0.8858 0.5398 0.162 Uiso 0.301(8) 1 calc R U P C 2
H19D H 0.9780 0.7871 0.5046 0.162 Uiso 0.301(8) 1 calc R U P C 2
C20U C 0.8404(17) 0.865(2) 0.5207(8) 0.186(11) Uani 0.301(8) 1 d D U P C 2
H20C H 0.8180 0.8534 0.5660 0.223 Uiso 0.301(8) 1 calc R U P C 2
H20D H 0.8574 0.9253 0.5369 0.223 Uiso 0.301(8) 1 calc R U P C 2
O6T O 0.423(2) 0.6826(10) 0.4349(15) 0.141(7) Uani 0.5 1 d D U P D 1
C21T C 0.529(2) 0.6794(9) 0.4980(13) 0.172(6) Uani 0.5 1 d D U P D 1
H21A H 0.5498 0.7285 0.5528 0.206 Uiso 0.5 1 calc R U P D 1
H21B H 0.6255 0.6805 0.4852 0.206 Uiso 0.5 1 calc R U P D 1
C22T C 0.459(3) 0.5976(12) 0.4989(13) 0.198(6) Uani 0.5 1 d D U P D 1
H22A H 0.4021 0.6063 0.5392 0.238 Uiso 0.5 1 calc R U P D 1
H22B H 0.5374 0.5737 0.5132 0.238 Uiso 0.5 1 calc R U P D 1
C23T C 0.355(3) 0.5400(7) 0.4102(14) 0.198(6) Uani 0.5 1 d D U P D 1
H23A H 0.4073 0.5066 0.3750 0.238 Uiso 0.5 1 calc R U P D 1
H23B H 0.2641 0.5005 0.4090 0.238 Uiso 0.5 1 calc R U P D 1
C24T C 0.314(3) 0.6008(11) 0.3815(13) 0.172(6) Uani 0.5 1 d D U P D 1
H24A H 0.3144 0.5827 0.3234 0.206 Uiso 0.5 1 calc R U P D 1
H24B H 0.2120 0.6020 0.3838 0.206 Uiso 0.5 1 calc R U P D 1
O6U O 0.443(2) 0.6794(8) 0.4339(11) 0.101(4) Uani 0.5 1 d D U P D 2
C21U C 0.466(2) 0.6520(9) 0.4968(8) 0.148(5) Uani 0.5 1 d D U P D 2
H21C H 0.3963 0.6638 0.5299 0.177 Uiso 0.5 1 calc R U P D 2
H21D H 0.5713 0.6802 0.5347 0.177 Uiso 0.5 1 calc R U P D 2
C22U C 0.432(2) 0.5565(9) 0.4456(12) 0.164(5) Uani 0.5 1 d D U P D 2
H22C H 0.5204 0.5441 0.4289 0.196 Uiso 0.5 1 calc R U P D 2
H22D H 0.4039 0.5261 0.4771 0.196 Uiso 0.5 1 calc R U P D 2
C23U C 0.302(2) 0.5324(8) 0.3710(11) 0.164(5) Uani 0.5 1 d D U P D 2
H23C H 0.2041 0.5136 0.3801 0.196 Uiso 0.5 1 calc R U P D 2
H23D H 0.3062 0.4862 0.3204 0.196 Uiso 0.5 1 calc R U P D 2
C24U C 0.321(3) 0.6129(10) 0.3634(11) 0.148(5) Uani 0.5 1 d D U P D 2
H24C H 0.3430 0.6052 0.3113 0.177 Uiso 0.5 1 calc R U P D 2
H24D H 0.2266 0.6274 0.3623 0.177 Uiso 0.5 1 calc R U P D 2
O7T O 0.4919(14) 0.8755(7) 0.5197(5) 0.108(4) Uani 0.592(7) 1 d D U P D 1
C25T C 0.6046(10) 0.9341(9) 0.5973(7) 0.133(5) Uani 0.592(7) 1 d D U P D 1
H25A H 0.6779 0.9763 0.5904 0.159 Uiso 0.592(7) 1 calc R U P D 1
H25B H 0.6597 0.9039 0.6193 0.159 Uiso 0.592(7) 1 calc R U P D 1
C26T C 0.5250(13) 0.9774(11) 0.6559(8) 0.194(9) Uani 0.592(7) 1 d D U P D 1
H26A H 0.5720 0.9869 0.7127 0.233 Uiso 0.592(7) 1 calc R U P D 1
H26B H 0.5272 1.0326 0.6580 0.233 Uiso 0.592(7) 1 calc R U P D 1
C27T C 0.3665(13) 0.9166(11) 0.6196(7) 0.156(5) Uani 0.592(7) 1 d D U P D 1
H27A H 0.2933 0.9471 0.6318 0.187 Uiso 0.592(7) 1 calc R U P D 1
H27B H 0.3549 0.8752 0.6415 0.187 Uiso 0.592(7) 1 calc R U P D 1
C28T C 0.3452(11) 0.8730(10) 0.5271(6) 0.138(4) Uani 0.592(7) 1 d D U P D 1
H28A H 0.2770 0.8136 0.5007 0.166 Uiso 0.592(7) 1 calc R U P D 1
H28B H 0.3015 0.9032 0.5000 0.166 Uiso 0.592(7) 1 calc R U P D 1
O7U O 0.474(3) 0.8655(11) 0.5208(10) 0.139(7) Uani 0.408(7) 1 d D U P D 2
C25U C 0.477(3) 0.9493(13) 0.5352(11) 0.170(7) Uani 0.408(7) 1 d D U P D 2
H25C H 0.4065 0.9468 0.4870 0.204 Uiso 0.408(7) 1 calc R U P D 2
H25D H 0.5800 0.9842 0.5440 0.204 Uiso 0.408(7) 1 calc R U P D 2
C26U C 0.430(3) 0.9870(12) 0.6124(12) 0.170(7) Uani 0.408(7) 1 d D U P D 2
H26C H 0.3195 0.9734 0.5984 0.205 Uiso 0.408(7) 1 calc R U P D 2
H26D H 0.4796 1.0494 0.6443 0.205 Uiso 0.408(7) 1 calc R U P D 2
C27U C 0.488(3) 0.9421(12) 0.6604(8) 0.156(5) Uani 0.408(7) 1 d D U P D 2
H27C H 0.5980 0.9678 0.6887 0.187 Uiso 0.408(7) 1 calc R U P D 2
H27D H 0.4351 0.9426 0.7017 0.187 Uiso 0.408(7) 1 calc R U P D 2
C28U C 0.446(2) 0.8530(10) 0.5892(11) 0.138(4) Uani 0.408(7) 1 d D U P D 2
H28C H 0.5092 0.8220 0.6041 0.166 Uiso 0.408(7) 1 calc R U P D 2
H28D H 0.3386 0.8206 0.5750 0.166 Uiso 0.408(7) 1 calc R U P D 2
O1S O 0.8262(15) 0.2701(8) 0.3708(9) 0.266(6) Uani 0.958(9) 1 d . U P . .
C1S C 0.916(2) 0.2700(10) 0.3154(11) 0.230(7) Uani 0.958(9) 1 d . U P . .
H1E H 0.9241 0.2130 0.2852 0.276 Uiso 0.958(9) 1 calc R U P . .
H1F H 0.8700 0.2863 0.2743 0.276 Uiso 0.958(9) 1 calc R U P . .
C2S C 1.0640(19) 0.3319(8) 0.3688(10) 0.241(7) Uani 0.958(9) 1 d . U P . .
H2G H 1.1300 0.3052 0.3895 0.289 Uiso 0.958(9) 1 calc R U P . .
H2H H 1.1133 0.3579 0.3386 0.289 Uiso 0.958(9) 1 calc R U P . .
C3S C 1.0349(17) 0.3900(8) 0.4319(8) 0.200(6) Uani 0.958(9) 1 d . U P . .
H3G H 1.0276 0.4383 0.4214 0.241 Uiso 0.958(9) 1 calc R U P . .
H3H H 1.1155 0.4119 0.4850 0.241 Uiso 0.958(9) 1 calc R U P . .
C4S C 0.8928(17) 0.3462(12) 0.4348(9) 0.228(7) Uani 0.958(9) 1 d . U P . .
H4G H 0.9101 0.3411 0.4866 0.274 Uiso 0.958(9) 1 calc R U P . .
H4H H 0.8250 0.3803 0.4363 0.274 Uiso 0.958(9) 1 calc R U P . .
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'
B B 0.0013 0.0007 '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
C2 N1 C5 111.0(4) . . ?
C2 N1 C1A 124.2(4) . . ?
C5 N1 C1A 124.8(5) . . ?
N3 C2 N1 102.1(4) . . ?
N3 C2 Li1 126.6(5) . . ?
N1 C2 Li1 130.0(5) . . ?
C2 N3 C4 116.1(4) . . ?
C2 N3 C1B 122.4(5) . . ?
C4 N3 C1B 121.5(4) . . ?
C5 C4 N3 100.3(4) . . ?
C5 C4 Li2 129.4(5) . 2_665 ?
N3 C4 Li2 123.7(5) . 2_665 ?
C5 C4 Li2 114.1(5) . . ?
N3 C4 Li2 117.5(4) . . ?
Li2 C4 Li2 68.9(4) 2_665 . ?
C4 C5 N1 110.5(5) . . ?
C4 C5 H5 124.8 . . ?
N1 C5 H5 124.8 . . ?
N1 C1A B5A 125.9(5) . . ?
N1 C1A B4A 126.5(5) . . ?
B5A C1A B4A 71.7(5) . . ?
N1 C1A B3A 125.5(5) . . ?
B5A C1A B3A 108.6(5) . . ?
B4A C1A B3A 70.1(4) . . ?
N1 C1A B2A 125.3(5) . . ?
B5A C1A B2A 69.0(5) . . ?
B4A C1A B2A 108.1(5) . . ?
B3A C1A B2A 69.1(4) . . ?
C1A B2A B6A 108.7(6) . . ?
C1A B2A B7A 109.1(5) . . ?
B6A B2A B7A 61.0(4) . . ?
C1A B2A B5A 54.1(4) . . ?
B6A B2A B5A 60.5(5) . . ?
B7A B2A B5A 103.0(5) . . ?
C1A B2A B3A 55.3(3) . . ?
B6A B2A B3A 103.1(5) . . ?
B7A B2A B3A 60.1(4) . . ?
B5A B2A B3A 90.4(5) . . ?
C1A B2A H2A 122.1 . . ?
B6A B2A H2A 120.3 . . ?
B7A B2A H2A 120.3 . . ?
B5A B2A H2A 130.6 . . ?
B3A B2A H2A 130.3 . . ?
C1A B3A B7A 108.2(5) . . ?
C1A B3A B8A 108.0(5) . . ?
B7A B3A B8A 60.0(4) . . ?
C1A B3A B2A 55.6(4) . . ?
B7A B3A B2A 58.9(4) . . ?
B8A B3A B2A 101.1(5) . . ?
C1A B3A B4A 54.4(4) . . ?
B7A B3A B4A 101.8(5) . . ?
B8A B3A B4A 59.9(4) . . ?
B2A B3A B4A 90.1(5) . . ?
C1A B3A H3A 122.0 . . ?
B7A B3A H3A 121.4 . . ?
B8A B3A H3A 121.4 . . ?
B2A B3A H3A 131.0 . . ?
B4A B3A H3A 130.7 . . ?
C1A B4A B8A 108.7(5) . . ?
C1A B4A B9A 107.6(5) . . ?
B8A B4A B9A 60.1(4) . . ?
C1A B4A B3A 55.5(4) . . ?
B8A B4A B3A 59.5(4) . . ?
B9A B4A B3A 101.3(5) . . ?
C1A B4A B5A 53.5(4) . . ?
B8A B4A B5A 101.3(5) . . ?
B9A B4A B5A 59.7(4) . . ?
B3A B4A B5A 88.8(5) . . ?
C1A B4A H4A 122.1 . . ?
B8A B4A H4A 121.0 . . ?
B9A B4A H4A 121.4 . . ?
B3A B4A H4A 131.0 . . ?
B5A B4A H4A 131.7 . . ?
C1A B5A B6A 109.7(6) . . ?
C1A B5A B2A 56.9(4) . . ?
B6A B5A B2A 58.9(5) . . ?
C1A B5A B9A 108.8(5) . . ?
B6A B5A B9A 60.3(5) . . ?
B2A B5A B9A 101.4(5) . . ?
C1A B5A B4A 54.8(4) . . ?
B6A B5A B4A 102.2(5) . . ?
B2A B5A B4A 90.7(5) . . ?
B9A B5A B4A 59.8(4) . . ?
C1A B5A H5A 120.9 . . ?
B6A B5A H5A 120.9 . . ?
B2A B5A H5A 130.6 . . ?
B9A B5A H5A 121.3 . . ?
B4A B5A H5A 130.7 . . ?
B10A B6A B2A 112.2(6) . . ?
B10A B6A B5A 112.3(6) . . ?
B2A B6A B5A 60.6(4) . . ?
B10A B6A B7A 56.8(5) . . ?
B2A B6A B7A 60.1(4) . . ?
B5A B6A B7A 102.4(6) . . ?
B10A B6A B9A 56.5(5) . . ?
B2A B6A B9A 102.9(6) . . ?
B5A B6A B9A 60.7(5) . . ?
B7A B6A B9A 89.9(5) . . ?
B10A B6A H6A 118.8 . . ?
B2A B6A H6A 119.9 . . ?
B5A B6A H6A 119.8 . . ?
B7A B6A H6A 131.1 . . ?
B9A B6A H6A 130.8 . . ?
B10A B7A B2A 112.4(6) . . ?
B10A B7A B6A 58.2(5) . . ?
B2A B7A B6A 58.9(4) . . ?
B10A B7A B3A 112.4(6) . . ?
B2A B7A B3A 61.0(4) . . ?
B6A B7A B3A 102.1(5) . . ?
B10A B7A B8A 57.0(5) . . ?
B2A B7A B8A 102.6(5) . . ?
B6A B7A B8A 90.8(5) . . ?
B3A B7A B8A 60.0(4) . . ?
B10A B7A H7A 118.1 . . ?
B2A B7A H7A 120.3 . . ?
B6A B7A H7A 130.8 . . ?
B3A B7A H7A 120.1 . . ?
B8A B7A H7A 130.7 . . ?
B10A B8A B3A 112.4(5) . . ?
B10A B8A B7A 57.1(5) . . ?
B3A B8A B7A 59.9(4) . . ?
B10A B8A B4A 112.4(5) . . ?
B3A B8A B4A 60.6(4) . . ?
B7A B8A B4A 102.2(5) . . ?
B10A B8A B9A 56.7(5) . . ?
B3A B8A B9A 102.0(5) . . ?
B7A B8A B9A 89.4(5) . . ?
B4A B8A B9A 60.2(4) . . ?
B10A B8A H8A 118.4 . . ?
B3A B8A H8A 120.1 . . ?
B7A B8A H8A 131.2 . . ?
B4A B8A H8A 119.9 . . ?
B9A B8A H8A 131.4 . . ?
B10A B9A B6A 57.9(5) . . ?
B10A B9A B5A 112.1(6) . . ?
B6A B9A B5A 59.0(4) . . ?
B10A B9A B8A 56.8(5) . . ?
B6A B9A B8A 89.9(5) . . ?
B5A B9A B8A 101.5(5) . . ?
B10A B9A B4A 112.0(6) . . ?
B6A B9A B4A 101.8(5) . . ?
B5A B9A B4A 60.5(4) . . ?
B8A B9A B4A 59.7(4) . . ?
B10A B9A H9A 118.3 . . ?
B6A B9A H9A 131.1 . . ?
B5A B9A H9A 120.7 . . ?
B8A B9A H9A 131.4 . . ?
B4A B9A H9A 120.3 . . ?
B9A B10A B8A 66.5(5) . . ?
B9A B10A B7A 100.4(5) . . ?
B8A B10A B7A 65.9(5) . . ?
B9A B10A B6A 65.6(5) . . ?
B8A B10A B6A 100.2(5) . . ?
B7A B10A B6A 65.0(5) . . ?
B9A B10A H10A 129.5 . . ?
B8A B10A H10A 129.5 . . ?
B7A B10A H10A 130.1 . . ?
B6A B10A H10A 130.4 . . ?
N3 C1B B5B 127.3(5) . . ?
N3 C1B B4B 124.9(5) . . ?
B5B C1B B4B 70.5(4) . . ?
N3 C1B B3B 124.6(4) . . ?
B5B C1B B3B 108.1(5) . . ?
B4B C1B B3B 69.5(4) . . ?
N3 C1B B2B 126.3(5) . . ?
B5B C1B B2B 70.4(4) . . ?
B4B C1B B2B 108.8(5) . . ?
B3B C1B B2B 69.7(4) . . ?
C1B B2B B7B 107.7(6) . . ?
C1B B2B B6B 108.2(5) . . ?
B7B B2B B6B 60.8(5) . . ?
C1B B2B B3B 55.1(4) . . ?
B7B B2B B3B 59.0(4) . . ?
B6B B2B B3B 102.1(5) . . ?
C1B B2B B5B 54.1(4) . . ?
B7B B2B B5B 101.1(5) . . ?
B6B B2B B5B 59.7(4) . . ?
B3B B2B B5B 89.2(5) . . ?
C1B B2B H2B 122.3 . . ?
B7B B2B H2B 121.5 . . ?
B6B B2B H2B 120.6 . . ?
B3B B2B H2B 131.0 . . ?
B5B B2B H2B 131.5 . . ?
C1B B3B B8B 108.7(5) . . ?
C1B B3B B7B 108.4(5) . . ?
B8B B3B B7B 60.7(4) . . ?
C1B B3B B4B 55.2(4) . . ?
B8B B3B B4B 59.6(4) . . ?
B7B B3B B4B 102.0(5) . . ?
C1B B3B B2B 55.2(4) . . ?
B8B B3B B2B 102.6(5) . . ?
B7B B3B B2B 59.6(4) . . ?
B4B B3B B2B 90.8(5) . . ?
C1B B3B H3B 121.9 . . ?
B8B B3B H3B 120.7 . . ?
B7B B3B H3B 121.1 . . ?
B4B B3B H3B 130.5 . . ?
B2B B3B H3B 130.3 . . ?
C1B B4B B8B 108.3(5) . . ?
C1B B4B B9B 107.6(6) . . ?
B8B B4B B9B 61.3(4) . . ?
C1B B4B B3B 55.3(4) . . ?
B8B B4B B3B 59.1(4) . . ?
B9B B4B B3B 101.7(5) . . ?
C1B B4B B5B 54.2(4) . . ?
B8B B4B B5B 101.8(5) . . ?
B9B B4B B5B 59.1(4) . . ?
B3B B4B B5B 89.5(5) . . ?
C1B B4B H4B 122.3 . . ?
B8B B4B H4B 120.8 . . ?
B9B B4B H4B 121.1 . . ?
B3B B4B H4B 131.0 . . ?
B5B B4B H4B 131.4 . . ?
C1B B5B B9B 109.3(5) . . ?
C1B B5B B6B 109.0(5) . . ?
B9B B5B B6B 61.3(5) . . ?
C1B B5B B4B 55.3(4) . . ?
B9B B5B B4B 59.8(4) . . ?
B6B B5B B4B 102.7(5) . . ?
C1B B5B B2B 55.5(4) . . ?
B9B B5B B2B 102.4(5) . . ?
B6B B5B B2B 59.2(4) . . ?
B4B B5B B2B 90.5(5) . . ?
C1B B5B H5B 121.4 . . ?
B9B B5B H5B 120.4 . . ?
B6B B5B H5B 120.6 . . ?
B4B B5B H5B 130.4 . . ?
B2B B5B H5B 130.8 . . ?
B10B B6B B2B 111.6(6) . . ?
B10B B6B B5B 110.3(6) . . ?
B2B B6B B5B 61.1(4) . . ?
B10B B6B B7B 56.8(5) . . ?
B2B B6B B7B 59.5(4) . . ?
B5B B6B B7B 101.1(5) . . ?
B10B B6B B9B 56.0(5) . . ?
B2B B6B B9B 102.1(5) . . ?
B5B B6B B9B 59.1(4) . . ?
B7B B6B B9B 89.0(6) . . ?
B10B B6B H6B 119.4 . . ?
B2B B6B H6B 119.9 . . ?
B5B B6B H6B 121.0 . . ?
B7B B6B H6B 131.6 . . ?
B9B B6B H6B 131.6 . . ?
B10B B7B B3B 112.3(6) . . ?
B10B B7B B2B 112.7(6) . . ?
B3B B7B B2B 61.5(4) . . ?
B10B B7B B8B 57.5(5) . . ?
B3B B7B B8B 59.6(4) . . ?
B2B B7B B8B 103.2(5) . . ?
B10B B7B B6B 57.8(5) . . ?
B3B B7B B6B 103.0(5) . . ?
B2B B7B B6B 59.6(4) . . ?
B8B B7B B6B 91.5(5) . . ?
B10B B7B H7B 118.2 . . ?
B3B B7B H7B 120.0 . . ?
B2B B7B H7B 119.7 . . ?
B8B B7B H7B 130.4 . . ?
B6B B7B H7B 130.3 . . ?
B10B B8B B3B 112.5(6) . . ?
B10B B8B B4B 112.0(6) . . ?
B3B B8B B4B 61.3(4) . . ?
B10B B8B B7B 57.5(5) . . ?
B3B B8B B7B 59.7(4) . . ?
B4B B8B B7B 102.6(5) . . ?
B10B B8B B9B 56.3(5) . . ?
B3B B8B B9B 102.3(5) . . ?
B4B B8B B9B 59.9(4) . . ?
B7B B8B B9B 89.6(6) . . ?
B10B B8B H8B 118.6 . . ?
B3B B8B H8B 119.8 . . ?
B4B B8B H8B 119.9 . . ?
B7B B8B H8B 131.0 . . ?
B9B B8B H8B 131.5 . . ?
B10B B9B B5B 112.4(6) . . ?
B10B B9B B4B 111.6(6) . . ?
B5B B9B B4B 61.0(4) . . ?
B10B B9B B8B 57.0(5) . . ?
B5B B9B B8B 101.4(5) . . ?
B4B B9B B8B 58.9(4) . . ?
B10B B9B B6B 57.7(5) . . ?
B5B B9B B6B 59.6(5) . . ?
B4B B9B B6B 102.4(5) . . ?
B8B B9B B6B 90.0(5) . . ?
B10B B9B H9B 118.3 . . ?
B5B B9B H9B 120.2 . . ?
B4B B9B H9B 120.4 . . ?
B8B B9B H9B 131.7 . . ?
B6B B9B H9B 130.7 . . ?
B9B B10B B7B 100.3(6) . . ?
B9B B10B B8B 66.7(5) . . ?
B7B B10B B8B 65.1(5) . . ?
B9B B10B B6B 66.3(5) . . ?
B7B B10B B6B 65.4(5) . . ?
B8B B10B B6B 100.7(6) . . ?
B9B B10B H10B 129.3 . . ?
B7B B10B H10B 130.5 . . ?
B8B B10B H10B 129.6 . . ?
B6B B10B H10B 129.7 . . ?
O1T Li1 O2T 114.0(13) . . ?
O2U Li1 O1U 116.7(8) . . ?
O1T Li1 C2 119.1(8) . . ?
O2U Li1 C2 122.3(6) . . ?
O2T Li1 C2 125.8(11) . . ?
O1U Li1 C2 121.0(6) . . ?
O3T Li2 C4 136.1(5) . 2_665 ?
O3T Li2 C4 112.8(5) . . ?
C4 Li2 C4 111.1(4) 2_665 . ?
O3T Li2 Li2 167.4(7) . 2_665 ?
C4 Li2 Li2 56.4(4) 2_665 2_665 ?
C4 Li2 Li2 54.8(4) . 2_665 ?
O6T Li4 O7T 108.4(12) . . ?
O7U Li4 O6U 105.9(12) . . ?
O6T Li4 O4T 106.5(8) . . ?
O7T Li4 O4T 111.7(6) . . ?
O7U Li4 O4T 112.8(9) . . ?
O6U Li4 O4T 108.6(7) . . ?
O6T Li4 O5T 114.8(10) . . ?
O7T Li4 O5T 105.1(6) . . ?
O7U Li4 O5T 110.4(9) . . ?
O6U Li4 O5T 108.5(8) . . ?
O4T Li4 O5T 110.4(7) . . ?
C1T O1T C4T 109.7(6) . . ?
C1T O1T Li1 120.6(14) . . ?
C4T O1T Li1 125.1(14) . . ?
O1T C1T C2T 106.8(6) . . ?
O1T C1T H1A 110.4 . . ?
C2T C1T H1A 110.4 . . ?
O1T C1T H1B 110.4 . . ?
C2T C1T H1B 110.4 . . ?
H1A C1T H1B 108.6 . . ?
C1T C2T C3T 103.2(7) . . ?
C1T C2T H2C 111.1 . . ?
C3T C2T H2C 111.1 . . ?
C1T C2T H2D 111.1 . . ?
C3T C2T H2D 111.1 . . ?
H2C C2T H2D 109.1 . . ?
C2T C3T C4T 101.0(8) . . ?
C2T C3T H3C 111.6 . . ?
C4T C3T H3C 111.6 . . ?
C2T C3T H3D 111.6 . . ?
C4T C3T H3D 111.6 . . ?
H3C C3T H3D 109.4 . . ?
O1T C4T C3T 104.2(7) . . ?
O1T C4T H4C 110.9 . . ?
C3T C4T H4C 110.9 . . ?
O1T C4T H4D 110.9 . . ?
C3T C4T H4D 110.9 . . ?
H4C C4T H4D 108.9 . . ?
C1U O1U C4U 108.6(5) . . ?
C1U O1U Li1 132.9(11) . . ?
C4U O1U Li1 113.8(10) . . ?
O1U C1U C2U 107.4(5) . . ?
O1U C1U H1C 110.2 . . ?
C2U C1U H1C 110.2 . . ?
O1U C1U H1D 110.2 . . ?
C2U C1U H1D 110.2 . . ?
H1C C1U H1D 108.5 . . ?
C1U C2U C3U 103.4(6) . . ?
C1U C2U H2E 111.1 . . ?
C3U C2U H2E 111.1 . . ?
C1U C2U H2F 111.1 . . ?
C3U C2U H2F 111.1 . . ?
H2E C2U H2F 109.0 . . ?
C4U C3U C2U 101.3(6) . . ?
C4U C3U H3E 111.5 . . ?
C2U C3U H3E 111.5 . . ?
C4U C3U H3F 111.5 . . ?
C2U C3U H3F 111.5 . . ?
H3E C3U H3F 109.3 . . ?
O1U C4U C3U 104.3(6) . . ?
O1U C4U H4E 110.9 . . ?
C3U C4U H4E 110.9 . . ?
O1U C4U H4F 110.9 . . ?
C3U C4U H4F 110.9 . . ?
H4E C4U H4F 108.9 . . ?
C5T O2T C8T 107.9(8) . . ?
C5T O2T Li1 102(2) . . ?
C8T O2T Li1 146(2) . . ?
O2T C5T C6T 108.1(6) . . ?
O2T C5T H5C 110.1 . . ?
C6T C5T H5C 110.1 . . ?
O2T C5T H5D 110.1 . . ?
C6T C5T H5D 110.1 . . ?
H5C C5T H5D 108.4 . . ?
C5T C6T C7T 104.4(7) . . ?
C5T C6T H6C 110.9 . . ?
C7T C6T H6C 110.9 . . ?
C5T C6T H6D 110.9 . . ?
C7T C6T H6D 110.9 . . ?
H6C C6T H6D 108.9 . . ?
C6T C7T C8T 101.7(9) . . ?
C6T C7T H7C 111.4 . . ?
C8T C7T H7C 111.4 . . ?
C6T C7T H7D 111.4 . . ?
C8T C7T H7D 111.4 . . ?
H7C C7T H7D 109.3 . . ?
O2T C8T C7T 103.3(9) . . ?
O2T C8T H8C 111.1 . . ?
C7T C8T H8C 111.1 . . ?
O2T C8T H8D 111.1 . . ?
C7T C8T H8D 111.1 . . ?
H8C C8T H8D 109.1 . . ?
C8U O2U C5U 109.7(5) . . ?
C8U O2U Li1 122.6(13) . . ?
C5U O2U Li1 123.7(11) . . ?
O2U C5U C6U 104.6(7) . . ?
O2U C5U H5E 110.8 . . ?
C6U C5U H5E 110.8 . . ?
O2U C5U H5F 110.8 . . ?
C6U C5U H5F 110.8 . . ?
H5E C5U H5F 108.9 . . ?
C5U C6U C7U 99.8(8) . . ?
C5U C6U H6E 111.8 . . ?
C7U C6U H6E 111.8 . . ?
C5U C6U H6F 111.8 . . ?
C7U C6U H6F 111.8 . . ?
H6E C6U H6F 109.5 . . ?
C8U C7U C6U 101.5(8) . . ?
C8U C7U H7E 111.5 . . ?
C6U C7U H7E 111.5 . . ?
C8U C7U H7F 111.5 . . ?
C6U C7U H7F 111.5 . . ?
H7E C7U H7F 109.3 . . ?
O2U C8U C7U 105.7(6) . . ?
O2U C8U H8E 110.6 . . ?
C7U C8U H8E 110.6 . . ?
O2U C8U H8F 110.6 . . ?
C7U C8U H8F 110.6 . . ?
H8E C8U H8F 108.7 . . ?
C12T O3T C9T 108.9(5) . . ?
C12T O3T Li2 123.2(5) . . ?
C9T O3T Li2 114.7(5) . . ?
O3T C9T C10T 107.0(6) . . ?
O3T C9T H9C 110.3 . . ?
C10T C9T H9C 110.3 . . ?
O3T C9T H9D 110.3 . . ?
C10T C9T H9D 110.3 . . ?
H9C C9T H9D 108.6 . . ?
C11T C10T C9T 103.7(6) . . ?
C11T C10T H10C 111.0 . . ?
C9T C10T H10C 111.0 . . ?
C11T C10T H10D 111.0 . . ?
C9T C10T H10D 111.0 . . ?
H10C C10T H10D 109.0 . . ?
C10T C11T C12T 103.9(6) . . ?
C10T C11T H11A 111.0 . . ?
C12T C11T H11A 111.0 . . ?
C10T C11T H11B 111.0 . . ?
C12T C11T H11B 111.0 . . ?
H11A C11T H11B 109.0 . . ?
O3T C12T C11T 103.0(5) . . ?
O3T C12T H12A 111.2 . . ?
C11T C12T H12A 111.2 . . ?
O3T C12T H12B 111.2 . . ?
C11T C12T H12B 111.2 . . ?
H12A C12T H12B 109.1 . . ?
C16T O4T C13T 108.0(6) . . ?
C16T O4T Li4 126.5(6) . . ?
C13T O4T Li4 124.6(6) . . ?
C14T C13T O4T 107.9(7) . . ?
C14T C13T H13A 110.1 . . ?
O4T C13T H13A 110.1 . . ?
C14T C13T H13B 110.1 . . ?
O4T C13T H13B 110.1 . . ?
H13A C13T H13B 108.4 . . ?
C13T C14T C15U 103.5(10) . . ?
C13T C14T C15T 106.3(10) . . ?
C13T C14T H14A 110.5 . . ?
C15T C14T H14A 110.5 . . ?
C13T C14T H14B 110.5 . . ?
C15T C14T H14B 110.5 . . ?
H14A C14T H14B 108.7 . . ?
C13T C14T H14C 111.1 . . ?
C15U C14T H14C 111.1 . . ?
C13T C14T H14D 111.1 . . ?
C15U C14T H14D 111.1 . . ?
H14C C14T H14D 109.0 . . ?
C14T C15T C16T 104.9(10) . . ?
C14T C15T H15A 110.8 . . ?
C16T C15T H15A 110.8 . . ?
C14T C15T H15B 110.8 . . ?
C16T C15T H15B 110.8 . . ?
H15A C15T H15B 108.8 . . ?
C14T C15U C16T 105.5(9) . . ?
C14T C15U H15C 110.6 . . ?
C16T C15U H15C 110.6 . . ?
C14T C15U H15D 110.6 . . ?
C16T C15U H15D 110.6 . . ?
H15C C15U H15D 108.8 . . ?
O4T C16T C15T 107.7(9) . . ?
O4T C16T C15U 104.1(10) . . ?
O4T C16T H16A 110.2 . . ?
C15T C16T H16A 110.2 . . ?
O4T C16T H16B 110.2 . . ?
C15T C16T H16B 110.2 . . ?
H16A C16T H16B 108.5 . . ?
O4T C16T H16C 110.9 . . ?
C15U C16T H16C 110.9 . . ?
O4T C16T H16D 110.9 . . ?
C15U C16T H16D 110.9 . . ?
H16C C16T H16D 109.0 . . ?
C17U O5T C20U 109.0(7) . . ?
C17T O5T C20T 107.2(5) . . ?
C17U O5T Li4 123.9(8) . . ?
C17T O5T Li4 126.0(5) . . ?
C20U O5T Li4 126.0(8) . . ?
C20T O5T Li4 124.5(5) . . ?
O5T C17T C18T 107.4(5) . . ?
O5T C17T H17A 110.2 . . ?
C18T C17T H17A 110.2 . . ?
O5T C17T H17B 110.2 . . ?
C18T C17T H17B 110.2 . . ?
H17A C17T H17B 108.5 . . ?
C19T C18T C17T 106.5(5) . . ?
C19T C18T H18A 110.4 . . ?
C17T C18T H18A 110.4 . . ?
C19T C18T H18B 110.4 . . ?
C17T C18T H18B 110.4 . . ?
H18A C18T H18B 108.6 . . ?
C18T C19T C20T 105.7(5) . . ?
C18T C19T H19A 110.6 . . ?
C20T C19T H19A 110.6 . . ?
C18T C19T H19B 110.6 . . ?
C20T C19T H19B 110.6 . . ?
H19A C19T H19B 108.7 . . ?
O5T C20T C19T 104.7(6) . . ?
O5T C20T H20A 110.8 . . ?
C19T C20T H20A 110.8 . . ?
O5T C20T H20B 110.8 . . ?
C19T C20T H20B 110.8 . . ?
H20A C20T H20B 108.9 . . ?
O5T C17U C18U 107.2(6) . . ?
O5T C17U H17C 110.3 . . ?
C18U C17U H17C 110.3 . . ?
O5T C17U H17D 110.3 . . ?
C18U C17U H17D 110.3 . . ?
H17C C17U H17D 108.5 . . ?
C17U C18U C19U 104.3(7) . . ?
C17U C18U H18C 110.9 . . ?
C19U C18U H18C 110.9 . . ?
C17U C18U H18D 110.9 . . ?
C19U C18U H18D 110.9 . . ?
H18C C18U H18D 108.9 . . ?
C18U C19U C20U 101.4(8) . . ?
C18U C19U H19C 111.5 . . ?
C20U C19U H19C 111.5 . . ?
C18U C19U H19D 111.5 . . ?
C20U C19U H19D 111.5 . . ?
H19C C19U H19D 109.3 . . ?
O5T C20U C19U 103.5(8) . . ?
O5T C20U H20C 111.1 . . ?
C19U C20U H20C 111.1 . . ?
O5T C20U H20D 111.1 . . ?
C19U C20U H20D 111.1 . . ?
H20C C20U H20D 109.0 . . ?
C24T O6T C21T 110.2(6) . . ?
C24T O6T Li4 138.4(15) . . ?
C21T O6T Li4 107.3(12) . . ?
O6T C21T C22T 106.4(7) . . ?
O6T C21T H21A 110.5 . . ?
C22T C21T H21A 110.5 . . ?
O6T C21T H21B 110.5 . . ?
C22T C21T H21B 110.5 . . ?
H21A C21T H21B 108.6 . . ?
C21T C22T C23T 103.6(7) . . ?
C21T C22T H22A 111.1 . . ?
C23T C22T H22A 111.1 . . ?
C21T C22T H22B 111.1 . . ?
C23T C22T H22B 111.1 . . ?
H22A C22T H22B 109.0 . . ?
C24T C23T C22T 103.7(7) . . ?
C24T C23T H23A 111.0 . . ?
C22T C23T H23A 111.0 . . ?
C24T C23T H23B 111.0 . . ?
C22T C23T H23B 111.0 . . ?
H23A C23T H23B 109.0 . . ?
O6T C24T C23T 107.9(6) . . ?
O6T C24T H24A 110.1 . . ?
C23T C24T H24A 110.1 . . ?
O6T C24T H24B 110.1 . . ?
C23T C24T H24B 110.1 . . ?
H24A C24T H24B 108.4 . . ?
C24U O6U C21U 107.4(6) . . ?
C24U O6U Li4 116.0(10) . . ?
C21U O6U Li4 135.7(10) . . ?
O6U C21U C22U 102.9(7) . . ?
O6U C21U H21C 111.2 . . ?
C22U C21U H21C 111.2 . . ?
O6U C21U H21D 111.2 . . ?
C22U C21U H21D 111.2 . . ?
H21C C21U H21D 109.1 . . ?
C23U C22U C21U 102.8(7) . . ?
C23U C22U H22C 111.2 . . ?
C21U C22U H22C 111.2 . . ?
C23U C22U H22D 111.2 . . ?
C21U C22U H22D 111.2 . . ?
H22C C22U H22D 109.1 . . ?
C22U C23U C24U 104.2(6) . . ?
C22U C23U H23C 110.9 . . ?
C24U C23U H23C 110.9 . . ?
C22U C23U H23D 110.9 . . ?
C24U C23U H23D 110.9 . . ?
H23C C23U H23D 108.9 . . ?
O6U C24U C23U 107.9(6) . . ?
O6U C24U H24C 110.1 . . ?
C23U C24U H24C 110.1 . . ?
O6U C24U H24D 110.1 . . ?
C23U C24U H24D 110.1 . . ?
H24C C24U H24D 108.4 . . ?
C25T O7T C28T 110.2(5) . . ?
C25T O7T Li4 127.6(9) . . ?
C28T O7T Li4 118.5(9) . . ?
O7T C25T C26T 107.0(6) . . ?
O7T C25T H25A 110.3 . . ?
C26T C25T H25A 110.3 . . ?
O7T C25T H25B 110.3 . . ?
C26T C25T H25B 110.3 . . ?
H25A C25T H25B 108.6 . . ?
C27T C26T C25T 104.0(7) . . ?
C27T C26T H26A 111.0 . . ?
C25T C26T H26A 111.0 . . ?
C27T C26T H26B 111.0 . . ?
C25T C26T H26B 111.0 . . ?
H26A C26T H26B 109.0 . . ?
C26T C27T C28T 103.2(7) . . ?
C26T C27T H27A 111.1 . . ?
C28T C27T H27A 111.1 . . ?
C26T C27T H27B 111.1 . . ?
C28T C27T H27B 111.1 . . ?
H27A C27T H27B 109.1 . . ?
O7T C28T C27T 106.0(6) . . ?
O7T C28T H28A 110.5 . . ?
C27T C28T H28A 110.5 . . ?
O7T C28T H28B 110.5 . . ?
C27T C28T H28B 110.5 . . ?
H28A C28T H28B 108.7 . . ?
C25U O7U C28U 109.5(6) . . ?
C25U O7U Li4 127.2(13) . . ?
C28U O7U Li4 123.2(13) . . ?
O7U C25U C26U 106.4(7) . . ?
O7U C25U H25C 110.4 . . ?
C26U C25U H25C 110.4 . . ?
O7U C25U H25D 110.4 . . ?
C26U C25U H25D 110.4 . . ?
H25C C25U H25D 108.6 . . ?
C25U C26U C27U 101.2(8) . . ?
C25U C26U H26C 111.5 . . ?
C27U C26U H26C 111.5 . . ?
C25U C26U H26D 111.5 . . ?
C27U C26U H26D 111.5 . . ?
H26C C26U H26D 109.4 . . ?
C28U C27U C26U 100.3(8) . . ?
C28U C27U H27C 111.7 . . ?
C26U C27U H27C 111.7 . . ?
C28U C27U H27D 111.7 . . ?
C26U C27U H27D 111.7 . . ?
H27C C27U H27D 109.5 . . ?
O7U C28U C27U 104.9(7) . . ?
O7U C28U H28C 110.8 . . ?
C27U C28U H28C 110.8 . . ?
O7U C28U H28D 110.8 . . ?
C27U C28U H28D 110.8 . . ?
H28C C28U H28D 108.8 . . ?
C4S O1S C1S 102.6(13) . . ?
C2S C1S O1S 105.7(14) . . ?
C2S C1S H1E 110.6 . . ?
O1S C1S H1E 110.6 . . ?
C2S C1S H1F 110.6 . . ?
O1S C1S H1F 110.6 . . ?
H1E C1S H1F 108.7 . . ?
C3S C2S C1S 104.1(15) . . ?
C3S C2S H2G 110.9 . . ?
C1S C2S H2G 110.9 . . ?
C3S C2S H2H 110.9 . . ?
C1S C2S H2H 110.9 . . ?
H2G C2S H2H 109.0 . . ?
C2S C3S C4S 105.4(14) . . ?
C2S C3S H3G 110.7 . . ?
C4S C3S H3G 110.7 . . ?
C2S C3S H3H 110.7 . . ?
C4S C3S H3H 110.7 . . ?
H3G C3S H3H 108.8 . . ?
O1S C4S C3S 112.9(14) . . ?
O1S C4S H4G 109.0 . . ?
C3S C4S H4G 109.0 . . ?
O1S C4S H4H 109.0 . . ?
C3S C4S H4H 109.0 . . ?
H4G C4S H4H 107.8 . . ?
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
N1 C2 1.363(7) . ?
N1 C5 1.395(6) . ?
N1 C1A 1.431(7) . ?
C2 N3 1.359(6) . ?
C2 Li1 2.066(11) . ?
N3 C4 1.425(6) . ?
N3 C1B 1.444(6) . ?
C4 C5 1.370(7) . ?
C4 Li2 2.130(11) 2_665 ?
C4 Li2 2.171(10) . ?
C5 H5 0.9500 . ?
C1A B5A 1.554(9) . ?
C1A B4A 1.579(8) . ?
C1A B3A 1.601(8) . ?
C1A B2A 1.607(9) . ?
B2A B6A 1.760(12) . ?
B2A B7A 1.783(10) . ?
B2A B5A 1.791(12) . ?
B2A B3A 1.821(10) . ?
B2A H2A 1.1200 . ?
B3A B7A 1.806(10) . ?
B3A B8A 1.807(9) . ?
B3A B4A 1.826(10) . ?
B3A H3A 1.1200 . ?
B4A B8A 1.813(9) . ?
B4A B9A 1.822(11) . ?
B4A B5A 1.835(11) . ?
B4A H4A 1.1200 . ?
B5A B6A 1.790(11) . ?
B5A B9A 1.820(10) . ?
B5A H5A 1.1200 . ?
B6A B10A 1.687(11) . ?
B6A B7A 1.798(12) . ?
B6A B9A 1.814(13) . ?
B6A H6A 1.1200 . ?
B7A B10A 1.662(11) . ?
B7A B8A 1.808(11) . ?
B7A H7A 1.1200 . ?
B8A B10A 1.661(11) . ?
B8A B9A 1.821(11) . ?
B8A H8A 1.1200 . ?
B9A B10A 1.660(12) . ?
B9A H9A 1.1200 . ?
B10A H10A 1.1200 . ?
C1B B5B 1.572(8) . ?
C1B B4B 1.594(9) . ?
C1B B3B 1.596(8) . ?
C1B B2B 1.600(9) . ?
B2B B7B 1.792(11) . ?
B2B B6B 1.795(11) . ?
B2B B3B 1.827(10) . ?
B2B B5B 1.828(10) . ?
B2B H2B 1.1200 . ?
B3B B8B 1.779(10) . ?
B3B B7B 1.782(10) . ?
B3B B4B 1.818(10) . ?
B3B H3B 1.1200 . ?
B4B B8B 1.788(11) . ?
B4B B9B 1.806(11) . ?
B4B B5B 1.827(11) . ?
B4B H4B 1.1200 . ?
B5B B9B 1.793(11) . ?
B5B B6B 1.803(11) . ?
B5B H5B 1.1200 . ?
B6B B10B 1.692(12) . ?
B6B B7B 1.817(12) . ?
B6B B9B 1.833(13) . ?
B6B H6B 1.1200 . ?
B7B B10B 1.672(12) . ?
B7B B8B 1.798(12) . ?
B7B H7B 1.1200 . ?
B8B B10B 1.672(12) . ?
B8B B9B 1.831(12) . ?
B8B H8B 1.1200 . ?
B9B B10B 1.660(12) . ?
B9B H9B 1.1200 . ?
B10B H10B 1.1200 . ?
Li1 O1T 1.885(9) . ?
Li1 O2U 1.885(8) . ?
Li1 O2T 1.891(9) . ?
Li1 O1U 1.893(8) . ?
Li2 O3T 1.921(10) . ?
Li2 C4 2.130(11) 2_665 ?
Li2 Li2 2.432(19) 2_665 ?
Li4 O6T 1.890(10) . ?
Li4 O7T 1.892(10) . ?
Li4 O7U 1.894(11) . ?
Li4 O6U 1.898(10) . ?
Li4 O4T 1.907(14) . ?
Li4 O5T 1.907(13) . ?
O1T C1T 1.429(9) . ?
O1T C4T 1.440(9) . ?
C1T C2T 1.514(10) . ?
C1T H1A 0.9900 . ?
C1T H1B 0.9900 . ?
C2T C3T 1.520(10) . ?
C2T H2C 0.9900 . ?
C2T H2D 0.9900 . ?
C3T C4T 1.530(10) . ?
C3T H3C 0.9900 . ?
C3T H3D 0.9900 . ?
C4T H4C 0.9900 . ?
C4T H4D 0.9900 . ?
O1U C1U 1.432(8) . ?
O1U C4U 1.442(9) . ?
C1U C2U 1.514(9) . ?
C1U H1C 0.9900 . ?
C1U H1D 0.9900 . ?
C2U C3U 1.523(9) . ?
C2U H2E 0.9900 . ?
C2U H2F 0.9900 . ?
C3U C4U 1.521(9) . ?
C3U H3E 0.9900 . ?
C3U H3F 0.9900 . ?
C4U H4E 0.9900 . ?
C4U H4F 0.9900 . ?
O2T C5T 1.435(9) . ?
O2T C8T 1.447(10) . ?
C5T C6T 1.500(9) . ?
C5T H5C 0.9900 . ?
C5T H5D 0.9900 . ?
C6T C7T 1.523(10) . ?
C6T H6C 0.9900 . ?
C6T H6D 0.9900 . ?
C7T C8T 1.537(10) . ?
C7T H7C 0.9900 . ?
C7T H7D 0.9900 . ?
C8T H8C 0.9900 . ?
C8T H8D 0.9900 . ?
O2U C8U 1.433(8) . ?
O2U C5U 1.443(8) . ?
C5U C6U 1.524(9) . ?
C5U H5E 0.9900 . ?
C5U H5F 0.9900 . ?
C6U C7U 1.535(10) . ?
C6U H6E 0.9900 . ?
C6U H6F 0.9900 . ?
C7U C8U 1.530(10) . ?
C7U H7E 0.9900 . ?
C7U H7F 0.9900 . ?
C8U H8E 0.9900 . ?
C8U H8F 0.9900 . ?
O3T C12T 1.423(7) . ?
O3T C9T 1.452(7) . ?
C9T C10T 1.501(9) . ?
C9T H9C 0.9900 . ?
C9T H9D 0.9900 . ?
C10T C11T 1.487(9) . ?
C10T H10C 0.9900 . ?
C10T H10D 0.9900 . ?
C11T C12T 1.518(9) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
O4T C16T 1.407(8) . ?
O4T C13T 1.444(8) . ?
C13T C14T 1.438(10) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T C15U 1.444(9) . ?
C14T C15T 1.463(10) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T H14C 0.9900 . ?
C14T H14D 0.9900 . ?
C15T C16T 1.465(10) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15U C16T 1.471(10) . ?
C15U H15C 0.9900 . ?
C15U H15D 0.9900 . ?
C16T H16A 0.9900 . ?
C16T H16B 0.9900 . ?
C16T H16C 0.9900 . ?
C16T H16D 0.9900 . ?
O5T C17U 1.435(9) . ?
O5T C17T 1.435(7) . ?
O5T C20U 1.435(10) . ?
O5T C20T 1.459(7) . ?
C17T C18T 1.488(8) . ?
C17T H17A 0.9900 . ?
C17T H17B 0.9900 . ?
C18T C19T 1.487(8) . ?
C18T H18A 0.9900 . ?
C18T H18B 0.9900 . ?
C19T C20T 1.508(9) . ?
C19T H19A 0.9900 . ?
C19T H19B 0.9900 . ?
C20T H20A 0.9900 . ?
C20T H20B 0.9900 . ?
C17U C18U 1.505(9) . ?
C17U H17C 0.9900 . ?
C17U H17D 0.9900 . ?
C18U C19U 1.522(10) . ?
C18U H18C 0.9900 . ?
C18U H18D 0.9900 . ?
C19U C20U 1.534(10) . ?
C19U H19C 0.9900 . ?
C19U H19D 0.9900 . ?
C20U H20C 0.9900 . ?
C20U H20D 0.9900 . ?
O6T C24T 1.420(9) . ?
O6T C21T 1.429(9) . ?
C21T C22T 1.506(9) . ?
C21T H21A 0.9900 . ?
C21T H21B 0.9900 . ?
C22T C23T 1.521(10) . ?
C22T H22A 0.9900 . ?
C22T H22B 0.9900 . ?
C23T C24T 1.506(9) . ?
C23T H23A 0.9900 . ?
C23T H23B 0.9900 . ?
C24T H24A 0.9900 . ?
C24T H24B 0.9900 . ?
O6U C24U 1.434(9) . ?
O6U C21U 1.446(9) . ?
C21U C22U 1.530(10) . ?
C21U H21C 0.9900 . ?
C21U H21D 0.9900 . ?
C22U C23U 1.510(9) . ?
C22U H22C 0.9900 . ?
C22U H22D 0.9900 . ?
C23U C24U 1.511(9) . ?
C23U H23C 0.9900 . ?
C23U H23D 0.9900 . ?
C24U H24C 0.9900 . ?
C24U H24D 0.9900 . ?
O7T C25T 1.425(9) . ?
O7T C28T 1.427(9) . ?
C25T C26T 1.503(9) . ?
C25T H25A 0.9900 . ?
C25T H25B 0.9900 . ?
C26T C27T 1.501(9) . ?
C26T H26A 0.9900 . ?
C26T H26B 0.9900 . ?
C27T C28T 1.516(9) . ?
C27T H27A 0.9900 . ?
C27T H27B 0.9900 . ?
C28T H28A 0.9900 . ?
C28T H28B 0.9900 . ?
O7U C25U 1.436(9) . ?
O7U C28U 1.437(9) . ?
C25U C26U 1.515(10) . ?
C25U H25C 0.9900 . ?
C25U H25D 0.9900 . ?
C26U C27U 1.542(10) . ?
C26U H26C 0.9900 . ?
C26U H26D 0.9900 . ?
C27U C28U 1.522(10) . ?
C27U H27C 0.9900 . ?
C27U H27D 0.9900 . ?
C28U H28C 0.9900 . ?
C28U H28D 0.9900 . ?
O1S C4S 1.315(16) . ?
O1S C1S 1.458(17) . ?
C1S C2S 1.454(18) . ?
C1S H1E 0.9900 . ?
C1S H1F 0.9900 . ?
C2S C3S 1.347(15) . ?
C2S H2G 0.9900 . ?
C2S H2H 0.9900 . ?
C3S C4S 1.441(16) . ?
C3S H3G 0.9900 . ?
C3S H3H 0.9900 . ?
C4S H4G 0.9900 . ?
C4S H4H 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 N3 0.0(5) . . . . ?
C1A N1 C2 N3 -176.8(4) . . . . ?
C5 N1 C2 Li1 -167.7(4) . . . . ?
C1A N1 C2 Li1 15.5(8) . . . . ?
N1 C2 N3 C4 -0.7(6) . . . . ?
Li1 C2 N3 C4 167.6(4) . . . . ?
N1 C2 N3 C1B 178.4(4) . . . . ?
Li1 C2 N3 C1B -13.4(7) . . . . ?
C2 N3 C4 C5 1.0(6) . . . . ?
C1B N3 C4 C5 -178.0(4) . . . . ?
C2 N3 C4 Li2 -152.8(5) . . . 2_665 ?
C1B N3 C4 Li2 28.2(7) . . . 2_665 ?
C2 N3 C4 Li2 125.3(5) . . . . ?
C1B N3 C4 Li2 -53.7(6) . . . . ?
N3 C4 C5 N1 -0.9(6) . . . . ?
Li2 C4 C5 N1 150.7(5) 2_665 . . . ?
Li2 C4 C5 N1 -127.6(5) . . . . ?
C2 N1 C5 C4 0.7(6) . . . . ?
C1A N1 C5 C4 177.5(5) . . . . ?
C2 N1 C1A B5A 166.1(6) . . . . ?
C5 N1 C1A B5A -10.3(9) . . . . ?
C2 N1 C1A B4A -100.8(7) . . . . ?
C5 N1 C1A B4A 82.8(7) . . . . ?
C2 N1 C1A B3A -10.5(8) . . . . ?
C5 N1 C1A B3A 173.1(5) . . . . ?
C2 N1 C1A B2A 77.8(7) . . . . ?
C5 N1 C1A B2A -98.6(7) . . . . ?
N1 C1A B2A B6A 147.4(5) . . . . ?
B5A C1A B2A B6A 27.6(5) . . . . ?
B4A C1A B2A B6A -33.8(7) . . . . ?
B3A C1A B2A B6A -93.2(6) . . . . ?
N1 C1A B2A B7A -147.7(5) . . . . ?
B5A C1A B2A B7A 92.5(6) . . . . ?
B4A C1A B2A B7A 31.1(7) . . . . ?
B3A C1A B2A B7A -28.3(5) . . . . ?
N1 C1A B2A B5A 119.8(6) . . . . ?
B4A C1A B2A B5A -61.4(5) . . . . ?
B3A C1A B2A B5A -120.8(5) . . . . ?
N1 C1A B2A B3A -119.4(6) . . . . ?
B5A C1A B2A B3A 120.8(5) . . . . ?
B4A C1A B2A B3A 59.4(5) . . . . ?
N1 C1A B3A B7A 147.0(5) . . . . ?
B5A C1A B3A B7A -30.0(7) . . . . ?
B4A C1A B3A B7A -91.7(5) . . . . ?
B2A C1A B3A B7A 27.8(5) . . . . ?
N1 C1A B3A B8A -149.4(5) . . . . ?
B5A C1A B3A B8A 33.5(7) . . . . ?
B4A C1A B3A B8A -28.2(5) . . . . ?
B2A C1A B3A B8A 91.3(5) . . . . ?
N1 C1A B3A B2A 119.3(6) . . . . ?
B5A C1A B3A B2A -57.8(5) . . . . ?
B4A C1A B3A B2A -119.5(5) . . . . ?
N1 C1A B3A B4A -121.3(6) . . . . ?
B5A C1A B3A B4A 61.7(5) . . . . ?
B2A C1A B3A B4A 119.5(5) . . . . ?
B6A B2A B3A C1A 103.8(6) . . . . ?
B7A B2A B3A C1A 148.9(6) . . . . ?
B5A B2A B3A C1A 44.1(4) . . . . ?
C1A B2A B3A B7A -148.9(6) . . . . ?
B6A B2A B3A B7A -45.0(5) . . . . ?
B5A B2A B3A B7A -104.8(5) . . . . ?
C1A B2A B3A B8A -104.3(5) . . . . ?
B6A B2A B3A B8A -0.5(6) . . . . ?
B7A B2A B3A B8A 44.5(5) . . . . ?
B5A B2A B3A B8A -60.3(5) . . . . ?
C1A B2A B3A B4A -45.1(4) . . . . ?
B6A B2A B3A B4A 58.8(5) . . . . ?
B7A B2A B3A B4A 103.8(5) . . . . ?
B5A B2A B3A B4A -1.0(4) . . . . ?
N1 C1A B4A B8A 148.1(5) . . . . ?
B5A C1A B4A B8A -90.4(6) . . . . ?
B3A C1A B4A B8A 28.2(5) . . . . ?
B2A C1A B4A B8A -30.7(7) . . . . ?
N1 C1A B4A B9A -148.3(5) . . . . ?
B5A C1A B4A B9A -26.7(5) . . . . ?
B3A C1A B4A B9A 91.8(5) . . . . ?
B2A C1A B4A B9A 32.9(6) . . . . ?
N1 C1A B4A B3A 120.0(6) . . . . ?
B5A C1A B4A B3A -118.5(5) . . . . ?
B2A C1A B4A B3A -58.9(5) . . . . ?
N1 C1A B4A B5A -121.5(7) . . . . ?
B3A C1A B4A B5A 118.5(5) . . . . ?
B2A C1A B4A B5A 59.7(5) . . . . ?
B7A B3A B4A C1A 104.1(5) . . . . ?
B8A B3A B4A C1A 148.8(6) . . . . ?
B2A B3A B4A C1A 45.9(4) . . . . ?
C1A B3A B4A B8A -148.8(6) . . . . ?
B7A B3A B4A B8A -44.7(4) . . . . ?
B2A B3A B4A B8A -102.8(5) . . . . ?
C1A B3A B4A B9A -103.7(5) . . . . ?
B7A B3A B4A B9A 0.3(6) . . . . ?
B8A B3A B4A B9A 45.0(5) . . . . ?
B2A B3A B4A B9A -57.8(5) . . . . ?
C1A B3A B4A B5A -44.9(4) . . . . ?
B7A B3A B4A B5A 59.1(5) . . . . ?
B8A B3A B4A B5A 103.8(5) . . . . ?
B2A B3A B4A B5A 1.0(4) . . . . ?
N1 C1A B5A B6A -146.4(6) . . . . ?
B4A C1A B5A B6A 91.2(6) . . . . ?
B3A C1A B5A B6A 30.6(7) . . . . ?
B2A C1A B5A B6A -27.3(5) . . . . ?
N1 C1A B5A B2A -119.2(6) . . . . ?
B4A C1A B5A B2A 118.5(5) . . . . ?
B3A C1A B5A B2A 57.9(5) . . . . ?
N1 C1A B5A B9A 149.3(6) . . . . ?
B4A C1A B5A B9A 27.0(5) . . . . ?
B3A C1A B5A B9A -33.7(7) . . . . ?
B2A C1A B5A B9A -91.6(6) . . . . ?
N1 C1A B5A B4A 122.3(6) . . . . ?
B3A C1A B5A B4A -60.6(5) . . . . ?
B2A C1A B5A B4A -118.5(5) . . . . ?
B6A B2A B5A C1A -149.7(6) . . . . ?
B7A B2A B5A C1A -104.3(5) . . . . ?
B3A B2A B5A C1A -44.9(4) . . . . ?
C1A B2A B5A B6A 149.7(6) . . . . ?
B7A B2A B5A B6A 45.4(5) . . . . ?
B3A B2A B5A B6A 104.8(5) . . . . ?
C1A B2A B5A B9A 105.2(6) . . . . ?
B6A B2A B5A B9A -44.6(5) . . . . ?
B7A B2A B5A B9A 0.9(6) . . . . ?
B3A B2A B5A B9A 60.3(5) . . . . ?
C1A B2A B5A B4A 45.9(4) . . . . ?
B6A B2A B5A B4A -103.8(5) . . . . ?
B7A B2A B5A B4A -58.4(5) . . . . ?
B3A B2A B5A B4A 1.0(4) . . . . ?
B8A B4A B5A C1A 105.0(5) . . . . ?
B9A B4A B5A C1A 150.2(6) . . . . ?
B3A B4A B5A C1A 46.4(4) . . . . ?
C1A B4A B5A B6A -105.7(6) . . . . ?
B8A B4A B5A B6A -0.6(6) . . . . ?
B9A B4A B5A B6A 44.6(5) . . . . ?
B3A B4A B5A B6A -59.2(5) . . . . ?
C1A B4A B5A B2A -47.4(4) . . . . ?
B8A B4A B5A B2A 57.6(5) . . . . ?
B9A B4A B5A B2A 102.8(5) . . . . ?
B3A B4A B5A B2A -1.0(4) . . . . ?
C1A B4A B5A B9A -150.2(6) . . . . ?
B8A B4A B5A B9A -45.2(5) . . . . ?
B3A B4A B5A B9A -103.8(5) . . . . ?
C1A B2A B6A B10A 78.4(7) . . . . ?
B7A B2A B6A B10A -23.6(6) . . . . ?
B5A B2A B6A B10A 103.9(7) . . . . ?
B3A B2A B6A B10A 21.0(8) . . . . ?
C1A B2A B6A B5A -25.5(5) . . . . ?
B7A B2A B6A B5A -127.4(6) . . . . ?
B3A B2A B6A B5A -82.9(5) . . . . ?
C1A B2A B6A B7A 101.9(6) . . . . ?
B5A B2A B6A B7A 127.4(6) . . . . ?
B3A B2A B6A B7A 44.5(5) . . . . ?
C1A B2A B6A B9A 19.6(7) . . . . ?
B7A B2A B6A B9A -82.3(5) . . . . ?
B5A B2A B6A B9A 45.1(5) . . . . ?
B3A B2A B6A B9A -37.8(6) . . . . ?
C1A B5A B6A B10A -77.1(8) . . . . ?
B2A B5A B6A B10A -103.8(7) . . . . ?
B9A B5A B6A B10A 23.8(6) . . . . ?
B4A B5A B6A B10A -20.5(8) . . . . ?
C1A B5A B6A B2A 26.7(5) . . . . ?
B9A B5A B6A B2A 127.6(6) . . . . ?
B4A B5A B6A B2A 83.3(5) . . . . ?
C1A B5A B6A B7A -18.2(7) . . . . ?
B2A B5A B6A B7A -44.8(5) . . . . ?
B9A B5A B6A B7A 82.8(6) . . . . ?
B4A B5A B6A B7A 38.5(7) . . . . ?
C1A B5A B6A B9A -101.0(6) . . . . ?
B2A B5A B6A B9A -127.6(6) . . . . ?
B4A B5A B6A B9A -44.3(5) . . . . ?
C1A B2A B7A B10A -77.3(7) . . . . ?
B6A B2A B7A B10A 24.0(6) . . . . ?
B5A B2A B7A B10A -21.2(8) . . . . ?
B3A B2A B7A B10A -104.0(7) . . . . ?
C1A B2A B7A B6A -101.3(6) . . . . ?
B5A B2A B7A B6A -45.2(5) . . . . ?
B3A B2A B7A B6A -128.0(6) . . . . ?
C1A B2A B7A B3A 26.7(5) . . . . ?
B6A B2A B7A B3A 128.0(6) . . . . ?
B5A B2A B7A B3A 82.9(5) . . . . ?
C1A B2A B7A B8A -18.1(7) . . . . ?
B6A B2A B7A B8A 83.2(6) . . . . ?
B5A B2A B7A B8A 38.0(6) . . . . ?
B3A B2A B7A B8A -44.8(5) . . . . ?
B2A B6A B7A B10A -153.8(7) . . . . ?
B5A B6A B7A B10A -108.7(7) . . . . ?
B9A B6A B7A B10A -48.8(5) . . . . ?
B10A B6A B7A B2A 153.8(7) . . . . ?
B5A B6A B7A B2A 45.1(5) . . . . ?
B9A B6A B7A B2A 105.0(5) . . . . ?
B10A B6A B7A B3A 109.0(6) . . . . ?
B2A B6A B7A B3A -44.8(5) . . . . ?
B5A B6A B7A B3A 0.3(7) . . . . ?
B9A B6A B7A B3A 60.2(5) . . . . ?
B10A B6A B7A B8A 49.5(5) . . . . ?
B2A B6A B7A B8A -104.2(5) . . . . ?
B5A B6A B7A B8A -59.2(6) . . . . ?
B9A B6A B7A B8A 0.7(4) . . . . ?
C1A B3A B7A B10A 77.3(7) . . . . ?
B8A B3A B7A B10A -23.4(5) . . . . ?
B2A B3A B7A B10A 104.0(7) . . . . ?
B4A B3A B7A B10A 21.2(7) . . . . ?
C1A B3A B7A B2A -26.7(5) . . . . ?
B8A B3A B7A B2A -127.4(5) . . . . ?
B4A B3A B7A B2A -82.8(5) . . . . ?
C1A B3A B7A B6A 16.9(6) . . . . ?
B8A B3A B7A B6A -83.8(5) . . . . ?
B2A B3A B7A B6A 43.6(5) . . . . ?
B4A B3A B7A B6A -39.2(6) . . . . ?
C1A B3A B7A B8A 100.7(5) . . . . ?
B2A B3A B7A B8A 127.4(5) . . . . ?
B4A B3A B7A B8A 44.6(4) . . . . ?
C1A B3A B8A B10A -77.6(6) . . . . ?
B7A B3A B8A B10A 23.4(5) . . . . ?
B2A B3A B8A B10A -20.4(6) . . . . ?
B4A B3A B8A B10A -103.9(6) . . . . ?
C1A B3A B8A B7A -101.1(6) . . . . ?
B2A B3A B8A B7A -43.9(5) . . . . ?
B4A B3A B8A B7A -127.4(5) . . . . ?
C1A B3A B8A B4A 26.3(5) . . . . ?
B7A B3A B8A B4A 127.4(5) . . . . ?
B2A B3A B8A B4A 83.5(5) . . . . ?
C1A B3A B8A B9A -18.9(6) . . . . ?
B7A B3A B8A B9A 82.2(5) . . . . ?
B2A B3A B8A B9A 38.3(6) . . . . ?
B4A B3A B8A B9A -45.2(5) . . . . ?
B2A B7A B8A B10A -108.7(6) . . . . ?
B6A B7A B8A B10A -50.4(5) . . . . ?
B3A B7A B8A B10A -154.0(6) . . . . ?
B10A B7A B8A B3A 154.0(6) . . . . ?
B2A B7A B8A B3A 45.3(5) . . . . ?
B6A B7A B8A B3A 103.6(5) . . . . ?
B10A B7A B8A B4A 108.9(6) . . . . ?
B2A B7A B8A B4A 0.3(6) . . . . ?
B6A B7A B8A B4A 58.5(5) . . . . ?
B3A B7A B8A B4A -45.1(5) . . . . ?
B10A B7A B8A B9A 49.7(5) . . . . ?
B2A B7A B8A B9A -59.0(5) . . . . ?
B6A B7A B8A B9A -0.7(4) . . . . ?
B3A B7A B8A B9A -104.3(5) . . . . ?
C1A B4A B8A B10A 77.0(7) . . . . ?
B9A B4A B8A B10A -23.0(6) . . . . ?
B3A B4A B8A B10A 103.9(6) . . . . ?
B5A B4A B8A B10A 22.0(7) . . . . ?
C1A B4A B8A B3A -26.8(5) . . . . ?
B9A B4A B8A B3A -126.8(5) . . . . ?
B5A B4A B8A B3A -81.9(5) . . . . ?
C1A B4A B8A B7A 17.9(7) . . . . ?
B9A B4A B8A B7A -82.1(5) . . . . ?
B3A B4A B8A B7A 44.7(5) . . . . ?
B5A B4A B8A B7A -37.2(6) . . . . ?
C1A B4A B8A B9A 100.0(6) . . . . ?
B3A B4A B8A B9A 126.8(5) . . . . ?
B5A B4A B8A B9A 45.0(5) . . . . ?
B2A B6A B9A B10A 108.3(6) . . . . ?
B5A B6A B9A B10A 153.4(7) . . . . ?
B7A B6A B9A B10A 49.1(5) . . . . ?
B10A B6A B9A B5A -153.4(7) . . . . ?
B2A B6A B9A B5A -45.1(5) . . . . ?
B7A B6A B9A B5A -104.3(5) . . . . ?
B10A B6A B9A B8A -49.8(5) . . . . ?
B2A B6A B9A B8A 58.5(5) . . . . ?
B5A B6A B9A B8A 103.6(5) . . . . ?
B7A B6A B9A B8A -0.7(4) . . . . ?
B10A B6A B9A B4A -108.7(6) . . . . ?
B2A B6A B9A B4A -0.4(6) . . . . ?
B5A B6A B9A B4A 44.6(5) . . . . ?
B7A B6A B9A B4A -59.7(5) . . . . ?
C1A B5A B9A B10A 78.3(8) . . . . ?
B6A B5A B9A B10A -24.2(6) . . . . ?
B2A B5A B9A B10A 19.6(8) . . . . ?
B4A B5A B9A B10A 103.6(7) . . . . ?
C1A B5A B9A B6A 102.5(7) . . . . ?
B2A B5A B9A B6A 43.8(5) . . . . ?
B4A B5A B9A B6A 127.8(6) . . . . ?
C1A B5A B9A B8A 19.6(7) . . . . ?
B6A B5A B9A B8A -82.8(6) . . . . ?
B2A B5A B9A B8A -39.1(6) . . . . ?
B4A B5A B9A B8A 45.0(5) . . . . ?
C1A B5A B9A B4A -25.4(5) . . . . ?
B6A B5A B9A B4A -127.8(6) . . . . ?
B2A B5A B9A B4A -84.1(5) . . . . ?
B3A B8A B9A B10A -109.0(6) . . . . ?
B7A B8A B9A B10A -49.9(5) . . . . ?
B4A B8A B9A B10A -154.4(6) . . . . ?
B10A B8A B9A B6A 50.7(5) . . . . ?
B3A B8A B9A B6A -58.3(5) . . . . ?
B7A B8A B9A B6A 0.7(4) . . . . ?
B4A B8A B9A B6A -103.8(5) . . . . ?
B10A B8A B9A B5A 109.0(7) . . . . ?
B3A B8A B9A B5A 0.0(6) . . . . ?
B7A B8A B9A B5A 59.0(6) . . . . ?
B4A B8A B9A B5A -45.5(5) . . . . ?
B10A B8A B9A B4A 154.4(6) . . . . ?
B3A B8A B9A B4A 45.4(5) . . . . ?
B7A B8A B9A B4A 104.5(5) . . . . ?
C1A B4A B9A B10A -79.0(7) . . . . ?
B8A B4A B9A B10A 22.9(5) . . . . ?
B3A B4A B9A B10A -21.8(7) . . . . ?
B5A B4A B9A B10A -103.7(7) . . . . ?
C1A B4A B9A B6A -19.0(6) . . . . ?
B8A B4A B9A B6A 82.9(5) . . . . ?
B3A B4A B9A B6A 38.2(6) . . . . ?
B5A B4A B9A B6A -43.8(5) . . . . ?
C1A B4A B9A B5A 24.8(5) . . . . ?
B8A B4A B9A B5A 126.6(6) . . . . ?
B3A B4A B9A B5A 81.9(5) . . . . ?
C1A B4A B9A B8A -101.9(5) . . . . ?
B3A B4A B9A B8A -44.7(4) . . . . ?
B5A B4A B9A B8A -126.6(6) . . . . ?
B6A B9A B10A B8A -114.1(6) . . . . ?
B5A B9A B10A B8A -89.6(6) . . . . ?
B4A B9A B10A B8A -23.7(6) . . . . ?
B6A B9A B10A B7A -56.2(6) . . . . ?
B5A B9A B10A B7A -31.7(8) . . . . ?
B8A B9A B10A B7A 57.9(5) . . . . ?
B4A B9A B10A B7A 34.1(8) . . . . ?
B5A B9A B10A B6A 24.5(6) . . . . ?
B8A B9A B10A B6A 114.1(6) . . . . ?
B4A B9A B10A B6A 90.4(6) . . . . ?
B3A B8A B10A B9A 90.0(6) . . . . ?
B7A B8A B10A B9A 114.2(5) . . . . ?
B4A B8A B10A B9A 23.9(5) . . . . ?
B3A B8A B10A B7A -24.2(5) . . . . ?
B4A B8A B10A B7A -90.3(5) . . . . ?
B9A B8A B10A B7A -114.2(5) . . . . ?
B3A B8A B10A B6A 32.3(7) . . . . ?
B7A B8A B10A B6A 56.6(6) . . . . ?
B4A B8A B10A B6A -33.8(7) . . . . ?
B9A B8A B10A B6A -57.6(5) . . . . ?
B2A B7A B10A B9A 32.5(8) . . . . ?
B6A B7A B10A B9A 56.7(6) . . . . ?
B3A B7A B10A B9A -34.0(8) . . . . ?
B8A B7A B10A B9A -58.3(5) . . . . ?
B2A B7A B10A B8A 90.8(6) . . . . ?
B6A B7A B10A B8A 114.9(6) . . . . ?
B3A B7A B10A B8A 24.2(5) . . . . ?
B2A B7A B10A B6A -24.2(6) . . . . ?
B3A B7A B10A B6A -90.7(6) . . . . ?
B8A B7A B10A B6A -114.9(6) . . . . ?
B2A B6A B10A B9A -91.1(7) . . . . ?
B5A B6A B10A B9A -25.0(6) . . . . ?
B7A B6A B10A B9A -115.5(6) . . . . ?
B2A B6A B10A B8A -32.8(8) . . . . ?
B5A B6A B10A B8A 33.3(8) . . . . ?
B7A B6A B10A B8A -57.2(5) . . . . ?
B9A B6A B10A B8A 58.3(5) . . . . ?
B2A B6A B10A B7A 24.5(6) . . . . ?
B5A B6A B10A B7A 90.5(7) . . . . ?
B9A B6A B10A B7A 115.5(6) . . . . ?
C2 N3 C1B B5B 33.4(8) . . . . ?
C4 N3 C1B B5B -147.6(6) . . . . ?
C2 N3 C1B B4B 124.5(6) . . . . ?
C4 N3 C1B B4B -56.6(7) . . . . ?
C2 N3 C1B B3B -147.7(5) . . . . ?
C4 N3 C1B B3B 31.3(7) . . . . ?
C2 N3 C1B B2B -58.6(7) . . . . ?
C4 N3 C1B B2B 120.3(6) . . . . ?
N3 C1B B2B B7B -146.6(5) . . . . ?
B5B C1B B2B B7B 91.0(5) . . . . ?
B4B C1B B2B B7B 30.7(6) . . . . ?
B3B C1B B2B B7B -27.9(5) . . . . ?
N3 C1B B2B B6B 149.1(5) . . . . ?
B5B C1B B2B B6B 26.7(5) . . . . ?
B4B C1B B2B B6B -33.6(7) . . . . ?
B3B C1B B2B B6B -92.2(6) . . . . ?
N3 C1B B2B B3B -118.7(6) . . . . ?
B5B C1B B2B B3B 118.9(5) . . . . ?
B4B C1B B2B B3B 58.7(5) . . . . ?
N3 C1B B2B B5B 122.4(6) . . . . ?
B4B C1B B2B B5B -60.3(5) . . . . ?
B3B C1B B2B B5B -118.9(5) . . . . ?
N3 C1B B3B B8B -146.6(5) . . . . ?
B5B C1B B3B B8B 32.5(7) . . . . ?
B4B C1B B3B B8B -27.7(5) . . . . ?
B2B C1B B3B B8B 92.6(6) . . . . ?
N3 C1B B3B B7B 149.0(5) . . . . ?
B5B C1B B3B B7B -31.9(7) . . . . ?
B4B C1B B3B B7B -92.1(5) . . . . ?
B2B C1B B3B B7B 28.2(5) . . . . ?
N3 C1B B3B B4B -118.9(6) . . . . ?
B5B C1B B3B B4B 60.1(5) . . . . ?
B2B C1B B3B B4B 120.3(5) . . . . ?
N3 C1B B3B B2B 120.8(6) . . . . ?
B5B C1B B3B B2B -60.2(5) . . . . ?
B4B C1B B3B B2B -120.3(5) . . . . ?
B7B B2B B3B C1B 148.6(6) . . . . ?
B6B B2B B3B C1B 103.9(5) . . . . ?
B5B B2B B3B C1B 45.1(4) . . . . ?
C1B B2B B3B B8B -104.1(5) . . . . ?
B7B B2B B3B B8B 44.5(5) . . . . ?
B6B B2B B3B B8B -0.2(6) . . . . ?
B5B B2B B3B B8B -59.0(5) . . . . ?
C1B B2B B3B B7B -148.6(6) . . . . ?
B6B B2B B3B B7B -44.8(5) . . . . ?
B5B B2B B3B B7B -103.5(5) . . . . ?
C1B B2B B3B B4B -45.2(4) . . . . ?
B7B B2B B3B B4B 103.5(5) . . . . ?
B6B B2B B3B B4B 58.7(5) . . . . ?
B5B B2B B3B B4B 0.0(4) . . . . ?
N3 C1B B4B B8B 146.1(5) . . . . ?
B5B C1B B4B B8B -91.5(6) . . . . ?
B3B C1B B4B B8B 27.5(5) . . . . ?
B2B C1B B4B B8B -31.3(7) . . . . ?
N3 C1B B4B B9B -149.2(5) . . . . ?
B5B C1B B4B B9B -26.8(5) . . . . ?
B3B C1B B4B B9B 92.3(6) . . . . ?
B2B C1B B4B B9B 33.5(7) . . . . ?
N3 C1B B4B B3B 118.6(6) . . . . ?
B5B C1B B4B B3B -119.0(5) . . . . ?
B2B C1B B4B B3B -58.8(5) . . . . ?
N3 C1B B4B B5B -122.4(6) . . . . ?
B3B C1B B4B B5B 119.0(5) . . . . ?
B2B C1B B4B B5B 60.2(5) . . . . ?
B8B B3B B4B C1B 149.3(6) . . . . ?
B7B B3B B4B C1B 104.2(5) . . . . ?
B2B B3B B4B C1B 45.2(4) . . . . ?
C1B B3B B4B B8B -149.3(6) . . . . ?
B7B B3B B4B B8B -45.1(5) . . . . ?
B2B B3B B4B B8B -104.1(5) . . . . ?
C1B B3B B4B B9B -103.4(5) . . . . ?
B8B B3B B4B B9B 45.9(5) . . . . ?
B7B B3B B4B B9B 0.7(6) . . . . ?
B2B B3B B4B B9B -58.3(5) . . . . ?
C1B B3B B4B B5B -45.2(4) . . . . ?
B8B B3B B4B B5B 104.1(5) . . . . ?
B7B B3B B4B B5B 59.0(5) . . . . ?
B2B B3B B4B B5B 0.0(4) . . . . ?
N3 C1B B5B B9B 146.7(6) . . . . ?
B4B C1B B5B B9B 27.3(6) . . . . ?
B3B C1B B5B B9B -32.3(7) . . . . ?
B2B C1B B5B B9B -92.0(6) . . . . ?
N3 C1B B5B B6B -148.0(6) . . . . ?
B4B C1B B5B B6B 92.6(6) . . . . ?
B3B C1B B5B B6B 33.0(7) . . . . ?
B2B C1B B5B B6B -26.7(6) . . . . ?
N3 C1B B5B B4B 119.5(6) . . . . ?
B3B C1B B5B B4B -59.5(5) . . . . ?
B2B C1B B5B B4B -119.3(5) . . . . ?
N3 C1B B5B B2B -121.3(6) . . . . ?
B4B C1B B5B B2B 119.3(5) . . . . ?
B3B C1B B5B B2B 59.7(5) . . . . ?
B8B B4B B5B C1B 104.2(5) . . . . ?
B9B B4B B5B C1B 150.0(6) . . . . ?
B3B B4B B5B C1B 46.0(4) . . . . ?
C1B B4B B5B B9B -150.0(6) . . . . ?
B8B B4B B5B B9B -45.8(5) . . . . ?
B3B B4B B5B B9B -104.0(5) . . . . ?
C1B B4B B5B B6B -104.5(5) . . . . ?
B8B B4B B5B B6B -0.3(6) . . . . ?
B9B B4B B5B B6B 45.5(5) . . . . ?
B3B B4B B5B B6B -58.5(5) . . . . ?
C1B B4B B5B B2B -46.0(4) . . . . ?
B8B B4B B5B B2B 58.2(5) . . . . ?
B9B B4B B5B B2B 104.0(5) . . . . ?
B3B B4B B5B B2B 0.0(4) . . . . ?
B7B B2B B5B C1B -104.0(5) . . . . ?
B6B B2B B5B C1B -150.4(6) . . . . ?
B3B B2B B5B C1B -45.8(4) . . . . ?
C1B B2B B5B B9B 105.0(6) . . . . ?
B7B B2B B5B B9B 1.1(6) . . . . ?
B6B B2B B5B B9B -45.3(5) . . . . ?
B3B B2B B5B B9B 59.2(5) . . . . ?
C1B B2B B5B B6B 150.4(6) . . . . ?
B7B B2B B5B B6B 46.4(5) . . . . ?
B3B B2B B5B B6B 104.5(5) . . . . ?
C1B B2B B5B B4B 45.9(4) . . . . ?
B7B B2B B5B B4B -58.1(5) . . . . ?
B6B B2B B5B B4B -104.5(5) . . . . ?
B3B B2B B5B B4B 0.0(4) . . . . ?
C1B B2B B6B B10B 77.1(7) . . . . ?
B7B B2B B6B B10B -23.5(6) . . . . ?
B3B B2B B6B B10B 20.2(7) . . . . ?
B5B B2B B6B B10B 102.0(7) . . . . ?
C1B B2B B6B B5B -24.9(5) . . . . ?
B7B B2B B6B B5B -125.5(6) . . . . ?
B3B B2B B6B B5B -81.8(5) . . . . ?
C1B B2B B6B B7B 100.6(6) . . . . ?
B3B B2B B6B B7B 43.7(5) . . . . ?
B5B B2B B6B B7B 125.5(6) . . . . ?
C1B B2B B6B B9B 19.1(7) . . . . ?
B7B B2B B6B B9B -81.5(6) . . . . ?
B3B B2B B6B B9B -37.8(6) . . . . ?
B5B B2B B6B B9B 44.0(5) . . . . ?
C1B B5B B6B B10B -78.6(7) . . . . ?
B9B B5B B6B B10B 23.5(6) . . . . ?
B4B B5B B6B B10B -21.2(7) . . . . ?
B2B B5B B6B B10B -104.1(7) . . . . ?
C1B B5B B6B B2B 25.5(5) . . . . ?
B9B B5B B6B B2B 127.6(6) . . . . ?
B4B B5B B6B B2B 82.9(5) . . . . ?
C1B B5B B6B B7B -20.1(7) . . . . ?
B9B B5B B6B B7B 82.0(6) . . . . ?
B4B B5B B6B B7B 37.3(6) . . . . ?
B2B B5B B6B B7B -45.6(5) . . . . ?
C1B B5B B6B B9B -102.1(6) . . . . ?
B4B B5B B6B B9B -44.7(5) . . . . ?
B2B B5B B6B B9B -127.6(6) . . . . ?
C1B B3B B7B B10B 77.8(7) . . . . ?
B8B B3B B7B B10B -23.7(6) . . . . ?
B4B B3B B7B B10B 20.7(7) . . . . ?
B2B B3B B7B B10B 104.6(7) . . . . ?
C1B B3B B7B B2B -26.8(5) . . . . ?
B8B B3B B7B B2B -128.3(6) . . . . ?
B4B B3B B7B B2B -83.8(5) . . . . ?
C1B B3B B7B B8B 101.5(6) . . . . ?
B4B B3B B7B B8B 44.5(5) . . . . ?
B2B B3B B7B B8B 128.3(5) . . . . ?
C1B B3B B7B B6B 17.5(7) . . . . ?
B8B B3B B7B B6B -84.0(6) . . . . ?
B4B B3B B7B B6B -39.5(6) . . . . ?
B2B B3B B7B B6B 44.3(5) . . . . ?
C1B B2B B7B B10B -77.3(7) . . . . ?
B6B B2B B7B B10B 24.0(6) . . . . ?
B3B B2B B7B B10B -104.0(7) . . . . ?
B5B B2B B7B B10B -21.7(7) . . . . ?
C1B B2B B7B B3B 26.6(5) . . . . ?
B6B B2B B7B B3B 128.0(6) . . . . ?
B5B B2B B7B B3B 82.2(5) . . . . ?
C1B B2B B7B B8B -17.4(7) . . . . ?
B6B B2B B7B B8B 83.9(6) . . . . ?
B3B B2B B7B B8B -44.0(5) . . . . ?
B5B B2B B7B B8B 38.2(6) . . . . ?
C1B B2B B7B B6B -101.4(6) . . . . ?
B3B B2B B7B B6B -128.0(6) . . . . ?
B5B B2B B7B B6B -45.7(5) . . . . ?
B2B B6B B7B B10B -153.7(7) . . . . ?
B5B B6B B7B B10B -107.1(6) . . . . ?
B9B B6B B7B B10B -49.0(5) . . . . ?
B10B B6B B7B B3B 108.4(6) . . . . ?
B2B B6B B7B B3B -45.3(5) . . . . ?
B5B B6B B7B B3B 1.2(7) . . . . ?
B9B B6B B7B B3B 59.4(6) . . . . ?
B10B B6B B7B B2B 153.7(7) . . . . ?
B5B B6B B7B B2B 46.5(5) . . . . ?
B9B B6B B7B B2B 104.7(5) . . . . ?
B10B B6B B7B B8B 49.3(5) . . . . ?
B2B B6B B7B B8B -104.4(5) . . . . ?
B5B B6B B7B B8B -57.8(6) . . . . ?
B9B B6B B7B B8B 0.3(5) . . . . ?
C1B B3B B8B B10B -77.3(7) . . . . ?
B7B B3B B8B B10B 23.8(6) . . . . ?
B4B B3B B8B B10B -103.6(7) . . . . ?
B2B B3B B8B B10B -20.1(7) . . . . ?
C1B B3B B8B B4B 26.3(5) . . . . ?
B7B B3B B8B B4B 127.4(6) . . . . ?
B2B B3B B8B B4B 83.5(5) . . . . ?
C1B B3B B8B B7B -101.1(6) . . . . ?
B4B B3B B8B B7B -127.4(6) . . . . ?
B2B B3B B8B B7B -43.9(5) . . . . ?
C1B B3B B8B B9B -18.9(7) . . . . ?
B7B B3B B8B B9B 82.2(6) . . . . ?
B4B B3B B8B B9B -45.2(5) . . . . ?
B2B B3B B8B B9B 38.3(6) . . . . ?
C1B B4B B8B B10B 78.2(7) . . . . ?
B9B B4B B8B B10B -22.3(6) . . . . ?
B3B B4B B8B B10B 104.4(7) . . . . ?
B5B B4B B8B B10B 22.3(7) . . . . ?
C1B B4B B8B B3B -26.2(5) . . . . ?
B9B B4B B8B B3B -126.7(6) . . . . ?
B5B B4B B8B B3B -82.2(5) . . . . ?
C1B B4B B8B B7B 18.5(7) . . . . ?
B9B B4B B8B B7B -82.0(6) . . . . ?
B3B B4B B8B B7B 44.7(5) . . . . ?
B5B B4B B8B B7B -37.5(6) . . . . ?
C1B B4B B8B B9B 100.5(6) . . . . ?
B3B B4B B8B B9B 126.7(6) . . . . ?
B5B B4B B8B B9B 44.6(5) . . . . ?
B3B B7B B8B B10B -153.8(6) . . . . ?
B2B B7B B8B B10B -108.7(6) . . . . ?
B6B B7B B8B B10B -49.6(5) . . . . ?
B10B B7B B8B B3B 153.8(6) . . . . ?
B2B B7B B8B B3B 45.1(5) . . . . ?
B6B B7B B8B B3B 104.2(5) . . . . ?
B10B B7B B8B B4B 108.2(6) . . . . ?
B3B B7B B8B B4B -45.6(5) . . . . ?
B2B B7B B8B B4B -0.5(6) . . . . ?
B6B B7B B8B B4B 58.6(6) . . . . ?
B10B B7B B8B B9B 49.3(5) . . . . ?
B3B B7B B8B B9B -104.5(5) . . . . ?
B2B B7B B8B B9B -59.4(6) . . . . ?
B6B B7B B8B B9B -0.3(5) . . . . ?
C1B B5B B9B B10B 77.3(7) . . . . ?
B6B B5B B9B B10B -24.3(6) . . . . ?
B4B B5B B9B B10B 103.2(7) . . . . ?
B2B B5B B9B B10B 19.8(7) . . . . ?
C1B B5B B9B B4B -25.8(5) . . . . ?
B6B B5B B9B B4B -127.5(6) . . . . ?
B2B B5B B9B B4B -83.3(5) . . . . ?
C1B B5B B9B B8B 18.5(7) . . . . ?
B6B B5B B9B B8B -83.1(6) . . . . ?
B4B B5B B9B B8B 44.4(5) . . . . ?
B2B B5B B9B B8B -39.0(6) . . . . ?
C1B B5B B9B B6B 101.7(6) . . . . ?
B4B B5B B9B B6B 127.5(6) . . . . ?
B2B B5B B9B B6B 44.2(5) . . . . ?
C1B B4B B9B B10B -79.2(7) . . . . ?
B8B B4B B9B B10B 22.4(6) . . . . ?
B3B B4B B9B B10B -22.2(7) . . . . ?
B5B B4B B9B B10B -104.4(7) . . . . ?
C1B B4B B9B B5B 25.2(5) . . . . ?
B8B B4B B9B B5B 126.8(6) . . . . ?
B3B B4B B9B B5B 82.2(5) . . . . ?
C1B B4B B9B B8B -101.7(6) . . . . ?
B3B B4B B9B B8B -44.6(5) . . . . ?
B5B B4B B9B B8B -126.8(6) . . . . ?
C1B B4B B9B B6B -19.3(7) . . . . ?
B8B B4B B9B B6B 82.3(6) . . . . ?
B3B B4B B9B B6B 37.7(6) . . . . ?
B5B B4B B9B B6B -44.5(5) . . . . ?
B3B B8B B9B B10B -109.0(6) . . . . ?
B4B B8B B9B B10B -155.0(6) . . . . ?
B7B B8B B9B B10B -50.1(5) . . . . ?
B10B B8B B9B B5B 109.4(6) . . . . ?
B3B B8B B9B B5B 0.4(7) . . . . ?
B4B B8B B9B B5B -45.6(5) . . . . ?
B7B B8B B9B B5B 59.3(6) . . . . ?
B10B B8B B9B B4B 155.0(6) . . . . ?
B3B B8B B9B B4B 46.0(5) . . . . ?
B7B B8B B9B B4B 104.9(5) . . . . ?
B10B B8B B9B B6B 50.4(5) . . . . ?
B3B B8B B9B B6B -58.5(6) . . . . ?
B4B B8B B9B B6B -104.5(5) . . . . ?
B7B B8B B9B B6B 0.3(5) . . . . ?
B2B B6B B9B B10B 108.0(6) . . . . ?
B5B B6B B9B B10B 153.2(6) . . . . ?
B7B B6B B9B B10B 49.6(5) . . . . ?
B10B B6B B9B B5B -153.2(6) . . . . ?
B2B B6B B9B B5B -45.2(5) . . . . ?
B7B B6B B9B B5B -103.6(5) . . . . ?
B10B B6B B9B B4B -107.9(6) . . . . ?
B2B B6B B9B B4B 0.1(7) . . . . ?
B5B B6B B9B B4B 45.3(5) . . . . ?
B7B B6B B9B B4B -58.3(6) . . . . ?
B10B B6B B9B B8B -49.9(5) . . . . ?
B2B B6B B9B B8B 58.2(6) . . . . ?
B5B B6B B9B B8B 103.3(5) . . . . ?
B7B B6B B9B B8B -0.3(5) . . . . ?
B5B B9B B10B B7B -32.3(8) . . . . ?
B4B B9B B10B B7B 34.1(8) . . . . ?
B8B B9B B10B B7B 57.0(5) . . . . ?
B6B B9B B10B B7B -57.2(6) . . . . ?
B5B B9B B10B B8B -89.3(6) . . . . ?
B4B B9B B10B B8B -22.9(6) . . . . ?
B6B B9B B10B B8B -114.2(6) . . . . ?
B5B B9B B10B B6B 24.9(6) . . . . ?
B4B B9B B10B B6B 91.3(6) . . . . ?
B8B B9B B10B B6B 114.2(6) . . . . ?
B3B B7B B10B B9B -33.8(8) . . . . ?
B2B B7B B10B B9B 33.3(8) . . . . ?
B8B B7B B10B B9B -58.2(6) . . . . ?
B6B B7B B10B B9B 57.8(6) . . . . ?
B3B B7B B10B B8B 24.3(6) . . . . ?
B2B B7B B10B B8B 91.5(6) . . . . ?
B6B B7B B10B B8B 116.0(6) . . . . ?
B3B B7B B10B B6B -91.7(6) . . . . ?
B2B B7B B10B B6B -24.5(6) . . . . ?
B8B B7B B10B B6B -116.0(6) . . . . ?
B3B B8B B10B B9B 90.1(6) . . . . ?
B4B B8B B10B B9B 23.2(6) . . . . ?
B7B B8B B10B B9B 114.5(6) . . . . ?
B3B B8B B10B B7B -24.4(6) . . . . ?
B4B B8B B10B B7B -91.2(6) . . . . ?
B9B B8B B10B B7B -114.5(6) . . . . ?
B3B B8B B10B B6B 31.9(8) . . . . ?
B4B B8B B10B B6B -35.0(7) . . . . ?
B7B B8B B10B B6B 56.3(5) . . . . ?
B9B B8B B10B B6B -58.2(6) . . . . ?
B2B B6B B10B B9B -90.3(6) . . . . ?
B5B B6B B10B B9B -24.4(6) . . . . ?
B7B B6B B10B B9B -114.5(6) . . . . ?
B2B B6B B10B B7B 24.3(6) . . . . ?
B5B B6B B10B B7B 90.2(6) . . . . ?
B9B B6B B10B B7B 114.5(6) . . . . ?
B2B B6B B10B B8B -31.8(8) . . . . ?
B5B B6B B10B B8B 34.1(7) . . . . ?
B7B B6B B10B B8B -56.1(5) . . . . ?
B9B B6B B10B B8B 58.5(5) . . . . ?
O2U Li1 O1T C1T -57(3) . . . . ?
O2T Li1 O1T C1T -53(3) . . . . ?
O1U Li1 O1T C1T 36(5) . . . . ?
C2 Li1 O1T C1T 138(2) . . . . ?
O2U Li1 O1T C4T 150.2(19) . . . . ?
O2T Li1 O1T C4T 154(2) . . . . ?
O1U Li1 O1T C4T -118(7) . . . . ?
C2 Li1 O1T C4T -15(2) . . . . ?
C4T O1T C1T C2T -1(3) . . . . ?
Li1 O1T C1T C2T -158.1(19) . . . . ?
O1T C1T C2T C3T -23(2) . . . . ?
C1T C2T C3T C4T 36(2) . . . . ?
C1T O1T C4T C3T 24(2) . . . . ?
Li1 O1T C4T C3T -180(2) . . . . ?
C2T C3T C4T O1T -37(2) . . . . ?
O1T Li1 O1U C1U -80(6) . . . . ?
O2U Li1 O1U C1U 14(2) . . . . ?
O2T Li1 O1U C1U 16(2) . . . . ?
C2 Li1 O1U C1U -164.3(14) . . . . ?
O1T Li1 O1U C4U 72(6) . . . . ?
O2U Li1 O1U C4U 166.1(12) . . . . ?
O2T Li1 O1U C4U 168.7(15) . . . . ?
C2 Li1 O1U C4U -11.9(13) . . . . ?
C4U O1U C1U C2U -7.0(17) . . . . ?
Li1 O1U C1U C2U 146.4(13) . . . . ?
O1U C1U C2U C3U -17.5(17) . . . . ?
C1U C2U C3U C4U 33.6(15) . . . . ?
C1U O1U C4U C3U 28.9(16) . . . . ?
Li1 O1U C4U C3U -130.1(14) . . . . ?
C2U C3U C4U O1U -38.5(15) . . . . ?
O1T Li1 O2T C5T -139(2) . . . . ?
O2U Li1 O2T C5T -6(20) . . . . ?
O1U Li1 O2T C5T -152.2(19) . . . . ?
C2 Li1 O2T C5T 28(3) . . . . ?
O1T Li1 O2T C8T 69(4) . . . . ?
O1U Li1 O2T C8T 56(4) . . . . ?
C2 Li1 O2T C8T -123(3) . . . . ?
C8T O2T C5T C6T 15(3) . . . . ?
Li1 O2T C5T C6T -149(3) . . . . ?
O2T C5T C6T C7T 10(4) . . . . ?
C5T C6T C7T C8T -29(3) . . . . ?
C5T O2T C8T C7T -33(3) . . . . ?
Li1 O2T C8T C7T 118(3) . . . . ?
C6T C7T C8T O2T 38(2) . . . . ?
O1T Li1 O2U C8U 71.9(17) . . . . ?
O2T Li1 O2U C8U 24(21) . . . . ?
O1U Li1 O2U C8U 58.4(17) . . . . ?
C2 Li1 O2U C8U -123.6(13) . . . . ?
O1T Li1 O2U C5U -133.0(16) . . . . ?
O2T Li1 O2U C5U 179(100) . . . . ?
O1U Li1 O2U C5U -146.5(14) . . . . ?
C2 Li1 O2U C5U 31(2) . . . . ?
C8U O2U C5U C6U 22(2) . . . . ?
Li1 O2U C5U C6U -136.3(17) . . . . ?
O2U C5U C6U C7U -39.1(19) . . . . ?
C5U C6U C7U C8U 41(2) . . . . ?
C5U O2U C8U C7U 6(2) . . . . ?
Li1 O2U C8U C7U 163.7(18) . . . . ?
C6U C7U C8U O2U -30(2) . . . . ?
C12T O3T C9T C10T -10.0(7) . . . . ?
Li2 O3T C9T C10T 132.7(6) . . . . ?
O3T C9T C10T C11T -13.8(7) . . . . ?
C9T C10T C11T C12T 30.8(7) . . . . ?
C9T O3T C12T C11T 29.0(6) . . . . ?
Li2 O3T C12T C11T -109.8(6) . . . . ?
C10T C11T C12T O3T -37.1(7) . . . . ?
C16T O4T C13T C14T 0.2(9) . . . . ?
Li4 O4T C13T C14T 169.6(6) . . . . ?
O4T C13T C14T C15U 19.7(16) . . . . ?
O4T C13T C14T C15T -14.1(19) . . . . ?
C13T C14T C15T C16T 22(3) . . . . ?
C15U C14T C15T C16T -67.7(11) . . . . ?
C13T C14T C15U C16T -32(2) . . . . ?
C15T C14T C15U C16T 67.5(11) . . . . ?
C13T O4T C16T C15T 13.8(19) . . . . ?
Li4 O4T C16T C15T -155.3(17) . . . . ?
C13T O4T C16T C15U -19.8(14) . . . . ?
Li4 O4T C16T C15U 171.1(13) . . . . ?
C14T C15T C16T O4T -22(3) . . . . ?
C14T C15T C16T C15U 66.4(11) . . . . ?
C14T C15U C16T O4T 32(2) . . . . ?
C14T C15U C16T C15T -68.5(11) . . . . ?
C17U O5T C17T C18T -54.5(12) . . . . ?
C20U O5T C17T C18T 72.1(13) . . . . ?
C20T O5T C17T C18T 24.4(13) . . . . ?
Li4 O5T C17T C18T -172.4(9) . . . . ?
O5T C17T C18T C19T -8.6(17) . . . . ?
C17T C18T C19T C20T -9.7(18) . . . . ?
C17U O5T C20T C19T 37.5(13) . . . . ?
C17T O5T C20T C19T -30.1(13) . . . . ?
C20U O5T C20T C19T -75.7(15) . . . . ?
Li4 O5T C20T C19T 166.4(9) . . . . ?
C18T C19T C20T O5T 24.1(16) . . . . ?
C17T O5T C17U C18U 59.4(17) . . . . ?
C20U O5T C17U C18U 11(3) . . . . ?
C20T O5T C17U C18U -50.6(18) . . . . ?
Li4 O5T C17U C18U 179.9(14) . . . . ?
O5T C17U C18U C19U 14(3) . . . . ?
C17U C18U C19U C20U -31(3) . . . . ?
C17U O5T C20U C19U -31(2) . . . . ?
C17T O5T C20U C19U -84.3(16) . . . . ?
C20T O5T C20U C19U 44.5(16) . . . . ?
Li4 O5T C20U C19U 160.4(12) . . . . ?
C18U C19U C20U O5T 38(2) . . . . ?
O7T Li4 O6T C24T 128(3) . . . . ?
O7U Li4 O6T C24T 126(3) . . . . ?
O6U Li4 O6T C24T -102(12) . . . . ?
O4T Li4 O6T C24T 8(4) . . . . ?
O5T Li4 O6T C24T -115(3) . . . . ?
O7T Li4 O6T C21T -78(2) . . . . ?
O7U Li4 O6T C21T -80(2) . . . . ?
O6U Li4 O6T C21T 51(9) . . . . ?
O4T Li4 O6T C21T 161.3(17) . . . . ?
O5T Li4 O6T C21T 39(2) . . . . ?
C24T O6T C21T C22T -17(3) . . . . ?
Li4 O6T C21T C22T -178(2) . . . . ?
O6T C21T C22T C23T 27(3) . . . . ?
C21T C22T C23T C24T -28(3) . . . . ?
C21T O6T C24T C23T -2(3) . . . . ?
Li4 O6T C24T C23T 152(3) . . . . ?
C22T C23T C24T O6T 19(3) . . . . ?
O6T Li4 O6U C24U 68(10) . . . . ?
O7T Li4 O6U C24U 120.1(19) . . . . ?
O7U Li4 O6U C24U 117(2) . . . . ?
O4T Li4 O6U C24U -4(2) . . . . ?
O5T Li4 O6U C24U -124.1(18) . . . . ?
O6T Li4 O6U C21U -99(12) . . . . ?
O7T Li4 O6U C21U -47(3) . . . . ?
O7U Li4 O6U C21U -50(3) . . . . ?
O4T Li4 O6U C21U -171(2) . . . . ?
O5T Li4 O6U C21U 69(2) . . . . ?
C24U O6U C21U C22U 35.4(19) . . . . ?
Li4 O6U C21U C22U -157(2) . . . . ?
O6U C21U C22U C23U -38.0(18) . . . . ?
C21U C22U C23U C24U 26(2) . . . . ?
C21U O6U C24U C23U -19(2) . . . . ?
Li4 O6U C24U C23U 170.5(18) . . . . ?
C22U C23U C24U O6U -6(3) . . . . ?
O6T Li4 O7T C25T 99.8(15) . . . . ?
O7U Li4 O7T C25T 117(9) . . . . ?
O6U Li4 O7T C25T 94.4(15) . . . . ?
O4T Li4 O7T C25T -143.1(12) . . . . ?
O5T Li4 O7T C25T -23.4(15) . . . . ?
O6T Li4 O7T C28T -56.3(15) . . . . ?
O7U Li4 O7T C28T -40(8) . . . . ?
O6U Li4 O7T C28T -61.7(15) . . . . ?
O4T Li4 O7T C28T 60.7(14) . . . . ?
O5T Li4 O7T C28T -179.6(11) . . . . ?
C28T O7T C25T C26T -5(2) . . . . ?
Li4 O7T C25T C26T -163.1(13) . . . . ?
O7T C25T C26T C27T 23(2) . . . . ?
C25T C26T C27T C28T -30(2) . . . . ?
C25T O7T C28T C27T -14.2(18) . . . . ?
Li4 O7T C28T C27T 145.8(12) . . . . ?
C26T C27T C28T O7T 27.8(19) . . . . ?
O6T Li4 O7U C25U -162(2) . . . . ?
O7T Li4 O7U C25U 35(7) . . . . ?
O6U Li4 O7U C25U -167(2) . . . . ?
O4T Li4 O7U C25U -48(3) . . . . ?
O5T Li4 O7U C25U 76(3) . . . . ?
O6T Li4 O7U C28U 22(2) . . . . ?
O7T Li4 O7U C28U -142(10) . . . . ?
O6U Li4 O7U C28U 17(2) . . . . ?
O4T Li4 O7U C28U 135.5(18) . . . . ?
O5T Li4 O7U C28U -100(2) . . . . ?
C28U O7U C25U C26U -7(3) . . . . ?
Li4 O7U C25U C26U 176.2(19) . . . . ?
O7U C25U C26U C27U 30(2) . . . . ?
C25U C26U C27U C28U -40.4(19) . . . . ?
C25U O7U C28U C27U -20(3) . . . . ?
Li4 O7U C28U C27U 157.2(18) . . . . ?
C26U C27U C28U O7U 37(2) . . . . ?
C4S O1S C1S C2S 25(2) . . . . ?
O1S C1S C2S C3S -31(2) . . . . ?
C1S C2S C3S C4S 24(2) . . . . ?
C1S O1S C4S C3S -11(2) . . . . ?
C2S C3S C4S O1S -9(2) . . . . ?
