#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303765.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_4303765
loop_
_publ_author_name
'Anna-Marie Fuller'
'Andrew J. Mountford'
'Matthew L. Scott'
'Simon J. Coles'
'Peter N. Horton'
'David L. Hughes'
'Michael B. Hursthouse'
'Simon J. Lancaster'
_publ_contact_author_address
;Wolfson Materials and Catalysis Centre,
School of Chemisrty,
University of East Anglia,
Norwich,
NR4 7TJ
;
_publ_contact_author_email       S.Lancasterr@uea.ac.uk
_publ_contact_author_fax         '44 1603 592003'
_publ_contact_author_name        'S. J. Lancaster'
_publ_contact_author_phone       '44 1603 592009'
_publ_section_title
;
Synthesis, Structure, and Stability of Adducts between Phosphide and Amide
Anions and the Lewis Acids Borane, Tris(pentafluorophenyl)borane, and
Tris(pentafluorophenyl)alane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11474
_journal_page_last               11482
_journal_paper_doi               10.1021/ic901799q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H6 B F15 N, C16 H32 Li O8'
_chemical_formula_structural     '(C6F5)3BNH(C6H5), Li(C8H16O4)2'
_chemical_formula_sum            'C40 H38 B F15 Li N O8'
_chemical_formula_weight         963.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.044(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2567(4)
_cell_length_b                   14.1938(4)
_cell_length_c                   21.8610(7)
_cell_measurement_temperature    140(1)
_cell_volume                     4073.0(2)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61684
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.0214
_exptl_absorpt_correction_T_min  0.9657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4070
_reflns_number_total             5309
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic901799q_si_001_1.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3459(3) 0.7485(2) 0.63237(16) 0.0190(9) Uani 1 1 d . . .
H1 H 0.3749 0.7000 0.6507 0.023 Uiso 1 1 calc R . .
B1 B 0.3190(4) 0.7389(3) 0.5630(2) 0.0170(12) Uani 1 1 d . . .
F12 F 0.17422(19) 0.60499(18) 0.47987(12) 0.0315(7) Uani 1 1 d . . .
F13 F 0.2074(2) 0.42642(19) 0.45815(14) 0.0426(8) Uani 1 1 d . . .
F14 F 0.3807(2) 0.33913(18) 0.51043(14) 0.0446(8) Uani 1 1 d . . .
F15 F 0.5245(2) 0.44061(19) 0.58469(13) 0.0399(8) Uani 1 1 d . . .
F16 F 0.49591(18) 0.62125(18) 0.60596(12) 0.0316(7) Uani 1 1 d . . .
F22 F 0.30653(18) 0.73082(17) 0.42921(11) 0.0279(7) Uani 1 1 d . . .
F23 F 0.4306(2) 0.80746(19) 0.35760(12) 0.0359(7) Uani 1 1 d . . .
F24 F 0.5942(2) 0.91155(19) 0.40814(12) 0.0396(8) Uani 1 1 d . . .
F25 F 0.62548(18) 0.94258(18) 0.53187(12) 0.0311(7) Uani 1 1 d . . .
F26 F 0.50271(18) 0.86898(17) 0.60463(11) 0.0252(6) Uani 1 1 d . . .
F32 F 0.14553(18) 0.65703(16) 0.60831(12) 0.0278(7) Uani 1 1 d . . .
F33 F -0.04808(18) 0.71023(18) 0.58700(12) 0.0329(7) Uani 1 1 d . . .
F34 F -0.10578(19) 0.85844(19) 0.51107(13) 0.0372(7) Uani 1 1 d . . .
F35 F 0.03799(19) 0.95061(18) 0.45522(13) 0.0360(7) Uani 1 1 d . . .
F36 F 0.23032(18) 0.90298(17) 0.47734(12) 0.0281(7) Uani 1 1 d . . .
C11 C 0.3316(3) 0.6250(3) 0.54620(19) 0.0176(10) Uani 1 1 d . . .
C12 C 0.2628(3) 0.5683(3) 0.5082(2) 0.0215(11) Uani 1 1 d . . .
C13 C 0.2785(3) 0.4751(3) 0.4960(2) 0.0265(12) Uani 1 1 d . . .
C14 C 0.3652(4) 0.4307(3) 0.5217(2) 0.0268(12) Uani 1 1 d . . .
C15 C 0.4371(3) 0.4816(3) 0.5593(2) 0.0254(12) Uani 1 1 d . . .
C16 C 0.4193(3) 0.5761(3) 0.5699(2) 0.0208(11) Uani 1 1 d . . .
C21 C 0.3983(3) 0.7926(3) 0.5212(2) 0.0170(10) Uani 1 1 d . . .
C22 C 0.3865(3) 0.7820(3) 0.4578(2) 0.0224(11) Uani 1 1 d . . .
C23 C 0.4493(3) 0.8205(3) 0.4192(2) 0.0212(11) Uani 1 1 d . . .
C24 C 0.5307(3) 0.8740(3) 0.4442(2) 0.0255(12) Uani 1 1 d . . .
C25 C 0.5463(3) 0.8887(3) 0.5068(2) 0.0208(11) Uani 1 1 d . . .
C26 C 0.4809(3) 0.8487(3) 0.5438(2) 0.0180(11) Uani 1 1 d . . .
C31 C 0.2003(3) 0.7757(3) 0.54363(19) 0.0168(10) Uani 1 1 d . . .
C32 C 0.1224(3) 0.7319(3) 0.5704(2) 0.0204(11) Uani 1 1 d . . .
C33 C 0.0224(3) 0.7577(3) 0.5605(2) 0.0226(11) Uani 1 1 d . . .
C34 C -0.0077(3) 0.8323(3) 0.5220(2) 0.0245(12) Uani 1 1 d . . .
C35 C 0.0653(3) 0.8784(3) 0.4943(2) 0.0241(11) Uani 1 1 d . . .
C36 C 0.1646(3) 0.8498(3) 0.5060(2) 0.0211(11) Uani 1 1 d . . .
C41 C 0.3313(3) 0.8229(3) 0.6707(2) 0.0180(11) Uani 1 1 d . . .
C42 C 0.3439(3) 0.8100(3) 0.7349(2) 0.0234(11) Uani 1 1 d . . .
H42 H 0.3593 0.7502 0.7510 0.028 Uiso 1 1 calc R . .
C43 C 0.3343(4) 0.8830(3) 0.7748(2) 0.0297(12) Uani 1 1 d . . .
H43 H 0.3435 0.8722 0.8172 0.036 Uiso 1 1 calc R . .
C44 C 0.3111(4) 0.9727(3) 0.7525(2) 0.0311(13) Uani 1 1 d . . .
H44 H 0.3055 1.0226 0.7794 0.037 Uiso 1 1 calc R . .
C45 C 0.2965(4) 0.9868(3) 0.6896(2) 0.0286(12) Uani 1 1 d . . .
H45 H 0.2794 1.0465 0.6740 0.034 Uiso 1 1 calc R . .
C46 C 0.3067(3) 0.9140(3) 0.6491(2) 0.0227(11) Uani 1 1 d . . .
H46 H 0.2970 0.9256 0.6068 0.027 Uiso 1 1 calc R . .
Li1 Li 0.8383(7) 0.8496(6) 0.7654(4) 0.040(2) Uani 1 1 d . . .
O51 O 0.7269(2) 0.7177(2) 0.72696(14) 0.0286(8) Uani 1 1 d . . .
C52 C 0.6229(3) 0.7339(3) 0.7338(2) 0.0316(13) Uani 1 1 d . . .
H52A H 0.5865 0.6746 0.7337 0.038 Uiso 1 1 calc R . .
H52B H 0.5901 0.7724 0.7000 0.038 Uiso 1 1 calc R . .
C53 C 0.6225(4) 0.7838(4) 0.7943(2) 0.0345(13) Uani 1 1 d . . .
H53A H 0.5528 0.7974 0.8002 0.041 Uiso 1 1 calc R . .
H53B H 0.6520 0.7431 0.8277 0.041 Uiso 1 1 calc R . .
O54 O 0.6793(2) 0.8699(2) 0.79617(15) 0.0311(8) Uani 1 1 d . . .
C55 C 0.6219(4) 0.9478(3) 0.7686(2) 0.0346(13) Uani 1 1 d . . .
H55A H 0.5691 0.9654 0.7930 0.042 Uiso 1 1 calc R . .
H55B H 0.5902 0.9320 0.7272 0.042 Uiso 1 1 calc R . .
C56 C 0.6969(4) 1.0271(3) 0.7669(2) 0.0362(13) Uani 1 1 d . . .
H56A H 0.6619 1.0816 0.7473 0.043 Uiso 1 1 calc R . .
H56B H 0.7246 1.0445 0.8088 0.043 Uiso 1 1 calc R . .
O57 O 0.7777(2) 1.0012(2) 0.73396(15) 0.0325(9) Uani 1 1 d . . .
C58 C 0.7531(4) 1.0066(3) 0.6682(2) 0.0319(13) Uani 1 1 d . . .
H58A H 0.7585 1.0711 0.6543 0.038 Uiso 1 1 calc R . .
H58B H 0.6841 0.9847 0.6553 0.038 Uiso 1 1 calc R . .
C59 C 0.8276(4) 0.9452(3) 0.6415(2) 0.0270(12) Uani 1 1 d . . .
H59A H 0.8114 0.9445 0.5969 0.032 Uiso 1 1 calc R . .
H59B H 0.8957 0.9708 0.6520 0.032 Uiso 1 1 calc R . .
O60 O 0.8254(2) 0.8510(2) 0.66447(14) 0.0252(8) Uani 1 1 d . . .
C61 C 0.7479(3) 0.7942(3) 0.6311(2) 0.0240(11) Uani 1 1 d . . .
H61A H 0.7629 0.7834 0.5895 0.029 Uiso 1 1 calc R . .
H61B H 0.6826 0.8258 0.6284 0.029 Uiso 1 1 calc R . .
C62 C 0.7443(4) 0.7024(3) 0.6643(2) 0.0260(12) Uani 1 1 d . . .
H62A H 0.6900 0.6637 0.6431 0.031 Uiso 1 1 calc R . .
H62B H 0.8081 0.6692 0.6640 0.031 Uiso 1 1 calc R . .
O81 O 0.9576(3) 0.7145(2) 0.75486(16) 0.0433(10) Uani 1 1 d . . .
C82 C 0.9368(5) 0.6466(4) 0.7988(3) 0.0466(15) Uani 1 1 d . . .
H82A H 0.9913 0.6004 0.8040 0.056 Uiso 1 1 calc R . .
H82B H 0.8740 0.6140 0.7834 0.056 Uiso 1 1 calc R . .
C83 C 0.9272(5) 0.6897(4) 0.8597(3) 0.0506(16) Uani 1 1 d . . .
H83A H 0.9065 0.6424 0.8874 0.061 Uiso 1 1 calc R . .
H83B H 0.9923 0.7154 0.8780 0.061 Uiso 1 1 calc R . .
O84 O 0.8530(3) 0.7626(2) 0.85050(16) 0.0436(10) Uani 1 1 d . . .
C85 C 0.8464(4) 0.8206(4) 0.9046(2) 0.0459(15) Uani 1 1 d . . .
H85A H 0.8591 0.7820 0.9415 0.055 Uiso 1 1 calc R . .
H85B H 0.7783 0.8465 0.9023 0.055 Uiso 1 1 calc R . .
C86 C 0.9214(4) 0.8982(4) 0.9086(2) 0.0443(15) Uani 1 1 d . . .
H86A H 0.9138 0.9387 0.9433 0.053 Uiso 1 1 calc R . .
H86B H 0.9901 0.8730 0.9142 0.053 Uiso 1 1 calc R . .
O87 O 0.9029(3) 0.9494(3) 0.85289(17) 0.0433(10) Uani 1 1 d . . .
C88 C 0.9865(4) 1.0038(4) 0.8391(3) 0.0450(15) Uani 1 1 d . . .
H88A H 1.0214 1.0312 0.8769 0.054 Uiso 1 1 calc R . .
H88B H 0.9616 1.0549 0.8116 0.054 Uiso 1 1 calc R . .
C89 C 1.0599(4) 0.9454(4) 0.8093(2) 0.0428(14) Uani 1 1 d . . .
H89A H 1.1146 0.9844 0.7982 0.051 Uiso 1 1 calc R . .
H89B H 1.0891 0.8966 0.8374 0.051 Uiso 1 1 calc R . .
O90 O 1.0037(3) 0.9045(2) 0.75548(16) 0.0407(9) Uani 1 1 d . . .
C91 C 1.0603(4) 0.8365(4) 0.7260(3) 0.0444(15) Uani 1 1 d . . .
H91A H 1.1298 0.8583 0.7267 0.053 Uiso 1 1 calc R . .
H91B H 1.0302 0.8293 0.6832 0.053 Uiso 1 1 calc R . .
C92 C 1.0607(4) 0.7427(4) 0.7582(3) 0.0463(15) Uani 1 1 d . . .
H92A H 1.0990 0.6967 0.7380 0.056 Uiso 1 1 calc R . .
H92B H 1.0916 0.7486 0.8010 0.056 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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
C41 N1 B1 130.1(4) . . ?
C41 N1 H1 115.0 . . ?
B1 N1 H1 115.0 . . ?
N1 B1 C31 108.1(4) . . ?
N1 B1 C21 115.4(4) . . ?
C31 B1 C21 111.4(3) . . ?
N1 B1 C11 106.8(3) . . ?
C31 B1 C11 111.7(3) . . ?
C21 B1 C11 103.3(3) . . ?
C16 C11 C12 112.1(4) . . ?
C16 C11 B1 120.4(4) . . ?
C12 C11 B1 127.6(4) . . ?
F12 C12 C13 115.4(4) . . ?
F12 C12 C11 120.2(4) . . ?
C13 C12 C11 124.5(4) . . ?
F13 C13 C14 119.4(4) . . ?
F13 C13 C12 119.9(4) . . ?
C14 C13 C12 120.6(4) . . ?
F14 C14 C13 121.0(4) . . ?
F14 C14 C15 120.4(4) . . ?
C13 C14 C15 118.6(4) . . ?
F15 C15 C14 120.4(4) . . ?
F15 C15 C16 120.4(4) . . ?
C14 C15 C16 119.2(4) . . ?
F16 C16 C15 115.0(4) . . ?
F16 C16 C11 120.0(4) . . ?
C15 C16 C11 125.0(4) . . ?
C22 C21 C26 113.1(4) . . ?
C22 C21 B1 120.5(4) . . ?
C26 C21 B1 126.4(4) . . ?
F22 C22 C23 115.4(4) . . ?
F22 C22 C21 119.4(4) . . ?
C23 C22 C21 125.3(4) . . ?
F23 C23 C24 120.0(4) . . ?
F23 C23 C22 121.0(4) . . ?
C24 C23 C22 119.0(4) . . ?
F24 C24 C23 120.6(4) . . ?
F24 C24 C25 120.4(4) . . ?
C23 C24 C25 118.9(4) . . ?
F25 C25 C24 119.4(4) . . ?
F25 C25 C26 120.6(4) . . ?
C24 C25 C26 120.0(4) . . ?
F26 C26 C25 114.9(4) . . ?
F26 C26 C21 121.5(4) . . ?
C25 C26 C21 123.6(4) . . ?
C36 C31 C32 112.1(4) . . ?
C36 C31 B1 129.0(4) . . ?
C32 C31 B1 118.8(4) . . ?
F32 C32 C33 116.0(4) . . ?
F32 C32 C31 119.1(4) . . ?
C33 C32 C31 124.8(4) . . ?
F33 C33 C32 121.0(4) . . ?
F33 C33 C34 119.3(4) . . ?
C32 C33 C34 119.7(4) . . ?
F34 C34 C35 120.9(4) . . ?
F34 C34 C33 120.8(4) . . ?
C35 C34 C33 118.3(4) . . ?
F35 C35 C36 120.7(4) . . ?
F35 C35 C34 119.7(4) . . ?
C36 C35 C34 119.6(4) . . ?
C35 C36 F36 114.1(4) . . ?
C35 C36 C31 125.5(4) . . ?
F36 C36 C31 120.4(4) . . ?
N1 C41 C46 123.2(4) . . ?
N1 C41 C42 120.1(4) . . ?
C46 C41 C42 116.6(4) . . ?
C43 C42 C41 121.9(4) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 120.4(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 118.7(4) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O60 Li1 O84 146.7(5) . . ?
O60 Li1 O54 110.2(4) . . ?
O84 Li1 O54 78.7(3) . . ?
O60 Li1 O57 73.9(3) . . ?
O84 Li1 O57 137.5(4) . . ?
O54 Li1 O57 71.7(3) . . ?
O60 Li1 O90 81.2(3) . . ?
O84 Li1 O90 106.6(4) . . ?
O54 Li1 O90 151.4(4) . . ?
O57 Li1 O90 87.4(3) . . ?
O60 Li1 O87 139.0(4) . . ?
O84 Li1 O87 71.7(3) . . ?
O54 Li1 O87 86.2(3) . . ?
O57 Li1 O87 76.5(3) . . ?
O90 Li1 O87 69.6(3) . . ?
O60 Li1 O51 72.8(3) . . ?
O84 Li1 O51 80.9(3) . . ?
O54 Li1 O51 70.6(3) . . ?
O57 Li1 O51 115.5(4) . . ?
O90 Li1 O51 137.7(4) . . ?
O87 Li1 O51 147.1(4) . . ?
O60 Li1 O81 82.9(3) . . ?
O84 Li1 O81 70.7(3) . . ?
O54 Li1 O81 136.9(4) . . ?
O57 Li1 O81 149.2(4) . . ?
O90 Li1 O81 68.9(3) . . ?
O87 Li1 O81 111.0(4) . . ?
O51 Li1 O81 75.1(3) . . ?
C52 O51 C62 114.2(3) . . ?
C52 O51 Li1 112.6(3) . . ?
C62 O51 Li1 105.8(3) . . ?
O51 C52 C53 106.9(4) . . ?
O51 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O51 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
O54 C53 C52 111.2(4) . . ?
O54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
O54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C55 O54 C53 113.7(4) . . ?
C55 O54 Li1 115.3(3) . . ?
C53 O54 Li1 112.4(3) . . ?
O54 C55 C56 106.0(4) . . ?
O54 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O54 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
O57 C56 C55 111.5(4) . . ?
O57 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
O57 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C56 O57 C58 114.4(4) . . ?
C56 O57 Li1 109.7(3) . . ?
C58 O57 Li1 111.2(3) . . ?
O57 C58 C59 106.9(4) . . ?
O57 C58 H58A 110.4 . . ?
C59 C58 H58A 110.4 . . ?
O57 C58 H58B 110.4 . . ?
C59 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
O60 C59 C58 111.2(4) . . ?
O60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
O60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C61 O60 C59 113.5(3) . . ?
C61 O60 Li1 117.4(3) . . ?
C59 O60 Li1 111.1(3) . . ?
O60 C61 C62 108.3(4) . . ?
O60 C61 H61A 110.0 . . ?
C62 C61 H61A 110.0 . . ?
O60 C61 H61B 110.0 . . ?
C62 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
O51 C62 C61 110.6(4) . . ?
O51 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
O51 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C82 O81 C92 115.8(4) . . ?
C82 O81 Li1 105.8(3) . . ?
C92 O81 Li1 113.2(4) . . ?
O81 C82 C83 112.1(4) . . ?
O81 C82 H82A 109.2 . . ?
C83 C82 H82A 109.2 . . ?
O81 C82 H82B 109.2 . . ?
C83 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
O84 C83 C82 108.5(4) . . ?
O84 C83 H83A 110.0 . . ?
C82 C83 H83A 110.0 . . ?
O84 C83 H83B 110.0 . . ?
C82 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
C83 O84 C85 114.6(4) . . ?
C83 O84 Li1 120.1(4) . . ?
C85 O84 Li1 111.0(4) . . ?
O84 C85 C86 110.6(5) . . ?
O84 C85 H85A 109.5 . . ?
C86 C85 H85A 109.5 . . ?
O84 C85 H85B 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
O87 C86 C85 107.4(4) . . ?
O87 C86 H86A 110.2 . . ?
C85 C86 H86A 110.2 . . ?
O87 C86 H86B 110.2 . . ?
C85 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
C86 O87 C88 114.7(4) . . ?
C86 O87 Li1 112.2(4) . . ?
C88 O87 Li1 110.4(4) . . ?
O87 C88 C89 111.5(4) . . ?
O87 C88 H88A 109.3 . . ?
C89 C88 H88A 109.3 . . ?
O87 C88 H88B 109.3 . . ?
C89 C88 H88B 109.3 . . ?
H88A C88 H88B 108.0 . . ?
O90 C89 C88 106.8(4) . . ?
O90 C89 H89A 110.4 . . ?
C88 C89 H89A 110.4 . . ?
O90 C89 H89B 110.4 . . ?
C88 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C89 O90 C91 113.6(4) . . ?
C89 O90 Li1 116.2(4) . . ?
C91 O90 Li1 111.7(4) . . ?
O90 C91 C92 110.7(4) . . ?
O90 C91 H91A 109.5 . . ?
C92 C91 H91A 109.5 . . ?
O90 C91 H91B 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
O81 C92 C91 106.6(4) . . ?
O81 C92 H92A 110.4 . . ?
C91 C92 H92A 110.4 . . ?
O81 C92 H92B 110.4 . . ?
C91 C92 H92B 110.4 . . ?
H92A C92 H92B 108.6 . . ?
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 C41 1.379(5) . ?
N1 B1 1.515(6) . ?
N1 H1 0.8600 . ?
B1 C31 1.655(6) . ?
B1 C21 1.671(6) . ?
B1 C11 1.671(7) . ?
F12 C12 1.352(5) . ?
F13 C13 1.354(5) . ?
F14 C14 1.344(5) . ?
F15 C15 1.345(5) . ?
F16 C16 1.357(5) . ?
F22 C22 1.363(5) . ?
F23 C23 1.348(5) . ?
F24 C24 1.342(5) . ?
F25 C25 1.352(5) . ?
F26 C26 1.352(5) . ?
F32 C32 1.356(5) . ?
F33 C33 1.347(5) . ?
F34 C34 1.341(5) . ?
F35 C35 1.350(5) . ?
F36 C36 1.369(5) . ?
C11 C16 1.390(6) . ?
C11 C12 1.400(6) . ?
C12 C13 1.372(6) . ?
C13 C14 1.360(6) . ?
C14 C15 1.374(6) . ?
C15 C16 1.388(6) . ?
C21 C22 1.381(6) . ?
C21 C26 1.387(6) . ?
C22 C23 1.379(6) . ?
C23 C24 1.369(6) . ?
C24 C25 1.370(6) . ?
C25 C26 1.387(6) . ?
C31 C36 1.378(6) . ?
C31 C32 1.402(6) . ?
C32 C33 1.363(6) . ?
C33 C34 1.377(6) . ?
C34 C35 1.377(6) . ?
C35 C36 1.366(6) . ?
C41 C46 1.399(6) . ?
C41 C42 1.402(6) . ?
C42 C43 1.372(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
Li1 O60 2.190(9) . ?
Li1 O84 2.218(9) . ?
Li1 O54 2.319(9) . ?
Li1 O57 2.365(9) . ?
Li1 O90 2.365(10) . ?
Li1 O87 2.437(10) . ?
Li1 O51 2.459(10) . ?
Li1 O81 2.516(9) . ?
O51 C52 1.427(5) . ?
O51 C62 1.437(5) . ?
C52 C53 1.502(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O54 1.433(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
O54 C55 1.426(5) . ?
C55 C56 1.505(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O57 1.421(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O57 C58 1.432(5) . ?
C58 C59 1.495(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O60 1.430(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
O60 C61 1.424(5) . ?
C61 C62 1.495(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
O81 C82 1.415(6) . ?
O81 C92 1.417(6) . ?
C82 C83 1.487(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 O84 1.422(6) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
O84 C85 1.453(6) . ?
C85 C86 1.478(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 O87 1.410(6) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
O87 C88 1.418(6) . ?
C88 C89 1.494(7) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 O90 1.426(6) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
O90 C91 1.431(6) . ?
C91 C92 1.506(7) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F16 0.86 2.28 2.805(4) 119.2 .
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
C41 N1 B1 C31 -47.0(5) . . . . ?
C41 N1 B1 C21 78.4(5) . . . . ?
C41 N1 B1 C11 -167.4(4) . . . . ?
N1 B1 C11 C16 -48.9(5) . . . . ?
C31 B1 C11 C16 -167.0(4) . . . . ?
C21 B1 C11 C16 73.2(5) . . . . ?
N1 B1 C11 C12 132.5(4) . . . . ?
C31 B1 C11 C12 14.5(6) . . . . ?
C21 B1 C11 C12 -105.4(5) . . . . ?
C16 C11 C12 F12 -178.3(4) . . . . ?
B1 C11 C12 F12 0.3(7) . . . . ?
C16 C11 C12 C13 0.8(7) . . . . ?
B1 C11 C12 C13 179.5(4) . . . . ?
F12 C12 C13 F13 -0.3(6) . . . . ?
C11 C12 C13 F13 -179.5(4) . . . . ?
F12 C12 C13 C14 179.7(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
F13 C13 C14 F14 -0.5(7) . . . . ?
C12 C13 C14 F14 179.4(4) . . . . ?
F13 C13 C14 C15 179.1(4) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
F14 C14 C15 F15 0.9(7) . . . . ?
C13 C14 C15 F15 -178.8(4) . . . . ?
F14 C14 C15 C16 179.6(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
F15 C15 C16 F16 0.8(6) . . . . ?
C14 C15 C16 F16 -178.0(4) . . . . ?
F15 C15 C16 C11 -179.7(4) . . . . ?
C14 C15 C16 C11 1.6(7) . . . . ?
C12 C11 C16 F16 177.7(4) . . . . ?
B1 C11 C16 F16 -1.1(6) . . . . ?
C12 C11 C16 C15 -1.9(7) . . . . ?
B1 C11 C16 C15 179.4(4) . . . . ?
N1 B1 C21 C22 174.4(4) . . . . ?
C31 B1 C21 C22 -61.9(5) . . . . ?
C11 B1 C21 C22 58.2(5) . . . . ?
N1 B1 C21 C26 -4.4(6) . . . . ?
C31 B1 C21 C26 119.3(4) . . . . ?
C11 B1 C21 C26 -120.6(4) . . . . ?
C26 C21 C22 F22 -178.0(4) . . . . ?
B1 C21 C22 F22 3.0(6) . . . . ?
C26 C21 C22 C23 1.1(6) . . . . ?
B1 C21 C22 C23 -177.9(4) . . . . ?
F22 C22 C23 F23 0.2(6) . . . . ?
C21 C22 C23 F23 -178.9(4) . . . . ?
F22 C22 C23 C24 179.2(4) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
F23 C23 C24 F24 -1.9(6) . . . . ?
C22 C23 C24 F24 179.1(4) . . . . ?
F23 C23 C24 C25 178.0(4) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
F24 C24 C25 F25 0.9(6) . . . . ?
C23 C24 C25 F25 -178.9(4) . . . . ?
F24 C24 C25 C26 -179.3(4) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
F25 C25 C26 F26 0.6(6) . . . . ?
C24 C25 C26 F26 -179.1(4) . . . . ?
F25 C25 C26 C21 -179.9(4) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?
C22 C21 C26 F26 178.3(4) . . . . ?
B1 C21 C26 F26 -2.9(6) . . . . ?
C22 C21 C26 C25 -1.3(6) . . . . ?
B1 C21 C26 C25 177.6(4) . . . . ?
N1 B1 C31 C36 118.0(5) . . . . ?
C21 B1 C31 C36 -9.7(6) . . . . ?
C11 B1 C31 C36 -124.7(5) . . . . ?
N1 B1 C31 C32 -57.8(5) . . . . ?
C21 B1 C31 C32 174.5(4) . . . . ?
C11 B1 C31 C32 59.5(5) . . . . ?
C36 C31 C32 F32 179.4(4) . . . . ?
B1 C31 C32 F32 -4.1(6) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
B1 C31 C32 C33 177.2(4) . . . . ?
F32 C32 C33 F33 -0.4(6) . . . . ?
C31 C32 C33 F33 178.3(4) . . . . ?
F32 C32 C33 C34 -179.1(4) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
F33 C33 C34 F34 0.7(7) . . . . ?
C32 C33 C34 F34 179.4(4) . . . . ?
F33 C33 C34 C35 -178.5(4) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
F34 C34 C35 F35 -0.5(7) . . . . ?
C33 C34 C35 F35 178.7(4) . . . . ?
F34 C34 C35 C36 -179.6(4) . . . . ?
C33 C34 C35 C36 -0.5(7) . . . . ?
F35 C35 C36 F36 2.8(6) . . . . ?
C34 C35 C36 F36 -178.0(4) . . . . ?
F35 C35 C36 C31 -178.2(4) . . . . ?
C34 C35 C36 C31 0.9(7) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
B1 C31 C36 C35 -177.0(4) . . . . ?
C32 C31 C36 F36 177.9(4) . . . . ?
B1 C31 C36 F36 1.9(7) . . . . ?
B1 N1 C41 C46 -14.6(7) . . . . ?
B1 N1 C41 C42 167.4(4) . . . . ?
N1 C41 C42 C43 177.2(4) . . . . ?
C46 C41 C42 C43 -1.0(6) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
C43 C44 C45 C46 -1.4(7) . . . . ?
C44 C45 C46 C41 0.7(7) . . . . ?
N1 C41 C46 C45 -177.5(4) . . . . ?
C42 C41 C46 C45 0.5(6) . . . . ?
O60 Li1 O51 C52 -108.3(3) . . . . ?
O84 Li1 O51 C52 92.3(4) . . . . ?
O54 Li1 O51 C52 11.2(4) . . . . ?
O57 Li1 O51 C52 -46.3(5) . . . . ?
O90 Li1 O51 C52 -163.0(5) . . . . ?
O87 Li1 O51 C52 58.8(8) . . . . ?
O81 Li1 O51 C52 164.7(3) . . . . ?
O60 Li1 O51 C62 17.1(3) . . . . ?
O84 Li1 O51 C62 -142.3(3) . . . . ?
O54 Li1 O51 C62 136.6(3) . . . . ?
O57 Li1 O51 C62 79.1(4) . . . . ?
O90 Li1 O51 C62 -37.6(7) . . . . ?
O87 Li1 O51 C62 -175.8(7) . . . . ?
O81 Li1 O51 C62 -70.0(3) . . . . ?
C62 O51 C52 C53 -158.6(4) . . . . ?
Li1 O51 C52 C53 -38.0(5) . . . . ?
O51 C52 C53 O54 57.8(5) . . . . ?
C52 C53 O54 C55 84.3(5) . . . . ?
C52 C53 O54 Li1 -48.9(5) . . . . ?
O60 Li1 O54 C55 -50.4(5) . . . . ?
O84 Li1 O54 C55 163.1(3) . . . . ?
O57 Li1 O54 C55 14.0(4) . . . . ?
O90 Li1 O54 C55 59.1(10) . . . . ?
O87 Li1 O54 C55 91.1(4) . . . . ?
O51 Li1 O54 C55 -112.7(3) . . . . ?
O81 Li1 O54 C55 -151.8(5) . . . . ?
O60 Li1 O54 C53 82.1(5) . . . . ?
O84 Li1 O54 C53 -64.4(4) . . . . ?
O57 Li1 O54 C53 146.5(3) . . . . ?
O90 Li1 O54 C53 -168.4(8) . . . . ?
O87 Li1 O54 C53 -136.5(3) . . . . ?
O51 Li1 O54 C53 19.8(4) . . . . ?
O81 Li1 O54 C53 -19.4(7) . . . . ?
C53 O54 C55 C56 -172.2(4) . . . . ?
Li1 O54 C55 C56 -40.4(5) . . . . ?
O54 C55 C56 O57 57.3(5) . . . . ?
C55 C56 O57 C58 80.2(5) . . . . ?
C55 C56 O57 Li1 -45.6(5) . . . . ?
O60 Li1 O57 C56 135.4(3) . . . . ?
O84 Li1 O57 C56 -31.0(8) . . . . ?
O54 Li1 O57 C56 17.1(4) . . . . ?
O90 Li1 O57 C56 -143.0(3) . . . . ?
O87 Li1 O57 C56 -73.4(4) . . . . ?
O51 Li1 O57 C56 74.0(5) . . . . ?
O81 Li1 O57 C56 178.1(8) . . . . ?
O60 Li1 O57 C58 7.8(4) . . . . ?
O84 Li1 O57 C58 -158.6(6) . . . . ?
O54 Li1 O57 C58 -110.5(3) . . . . ?
O90 Li1 O57 C58 89.4(4) . . . . ?
O87 Li1 O57 C58 159.1(3) . . . . ?
O51 Li1 O57 C58 -53.6(5) . . . . ?
O81 Li1 O57 C58 50.5(9) . . . . ?
C56 O57 C58 C59 -159.2(4) . . . . ?
Li1 O57 C58 C59 -34.2(5) . . . . ?
O57 C58 C59 O60 56.3(5) . . . . ?
C58 C59 O60 C61 84.5(5) . . . . ?
C58 C59 O60 Li1 -50.4(5) . . . . ?
O84 Li1 O60 C61 52.4(9) . . . . ?
O54 Li1 O60 C61 -47.8(5) . . . . ?
O57 Li1 O60 C61 -110.8(3) . . . . ?
O90 Li1 O60 C61 159.4(3) . . . . ?
O87 Li1 O60 C61 -156.2(5) . . . . ?
O51 Li1 O60 C61 13.2(4) . . . . ?
O81 Li1 O60 C61 89.8(4) . . . . ?
O84 Li1 O60 C59 -174.7(7) . . . . ?
O54 Li1 O60 C59 85.1(4) . . . . ?
O57 Li1 O60 C59 22.2(4) . . . . ?
O90 Li1 O60 C59 -67.7(3) . . . . ?
O87 Li1 O60 C59 -23.3(7) . . . . ?
O51 Li1 O60 C59 146.1(3) . . . . ?
O81 Li1 O60 C59 -137.3(3) . . . . ?
C59 O60 C61 C62 -172.6(4) . . . . ?
Li1 O60 C61 C62 -40.7(5) . . . . ?
C52 O51 C62 C61 80.8(5) . . . . ?
Li1 O51 C62 C61 -43.6(4) . . . . ?
O60 C61 C62 O51 57.0(5) . . . . ?
O60 Li1 O81 C82 -139.8(4) . . . . ?
O84 Li1 O81 C82 19.6(4) . . . . ?
O54 Li1 O81 C82 -27.7(7) . . . . ?
O57 Li1 O81 C82 179.2(8) . . . . ?
O90 Li1 O81 C82 136.9(3) . . . . ?
O87 Li1 O81 C82 80.2(4) . . . . ?
O51 Li1 O81 C82 -65.8(4) . . . . ?
O60 Li1 O81 C92 92.4(4) . . . . ?
O84 Li1 O81 C92 -108.3(4) . . . . ?
O54 Li1 O81 C92 -155.6(6) . . . . ?
O57 Li1 O81 C92 51.3(9) . . . . ?
O90 Li1 O81 C92 9.1(4) . . . . ?
O87 Li1 O81 C92 -47.7(5) . . . . ?
O51 Li1 O81 C92 166.4(4) . . . . ?
C92 O81 C82 C83 81.5(6) . . . . ?
Li1 O81 C82 C83 -44.8(5) . . . . ?
O81 C82 C83 O84 54.1(6) . . . . ?
C82 C83 O84 C85 -171.2(5) . . . . ?
C82 C83 O84 Li1 -35.0(7) . . . . ?
O60 Li1 O84 C83 48.5(10) . . . . ?
O54 Li1 O84 C83 158.1(4) . . . . ?
O57 Li1 O84 C83 -155.8(6) . . . . ?
O90 Li1 O84 C83 -51.0(6) . . . . ?
O87 Li1 O84 C83 -112.2(4) . . . . ?
O51 Li1 O84 C83 86.2(4) . . . . ?
O81 Li1 O84 C83 8.9(5) . . . . ?
O60 Li1 O84 C85 -173.9(7) . . . . ?
O54 Li1 O84 C85 -64.3(4) . . . . ?
O57 Li1 O84 C85 -18.2(8) . . . . ?
O90 Li1 O84 C85 86.7(5) . . . . ?
O87 Li1 O84 C85 25.5(4) . . . . ?
O51 Li1 O84 C85 -136.1(3) . . . . ?
O81 Li1 O84 C85 146.5(4) . . . . ?
C83 O84 C85 C86 86.0(6) . . . . ?
Li1 O84 C85 C86 -54.1(5) . . . . ?
O84 C85 C86 O87 56.5(6) . . . . ?
C85 C86 O87 C88 -158.7(4) . . . . ?
C85 C86 O87 Li1 -31.7(5) . . . . ?
O60 Li1 O87 C86 -159.8(6) . . . . ?
O84 Li1 O87 C86 4.1(4) . . . . ?
O54 Li1 O87 C86 83.4(4) . . . . ?
O57 Li1 O87 C86 155.5(3) . . . . ?
O90 Li1 O87 C86 -112.3(4) . . . . ?
O51 Li1 O87 C86 39.1(9) . . . . ?
O81 Li1 O87 C86 -55.9(5) . . . . ?
O60 Li1 O87 C88 -30.4(8) . . . . ?
O84 Li1 O87 C88 133.5(4) . . . . ?
O54 Li1 O87 C88 -147.3(4) . . . . ?
O57 Li1 O87 C88 -75.2(4) . . . . ?
O90 Li1 O87 C88 17.0(4) . . . . ?
O51 Li1 O87 C88 168.4(7) . . . . ?
O81 Li1 O87 C88 73.4(5) . . . . ?
C86 O87 C88 C89 82.6(5) . . . . ?
Li1 O87 C88 C89 -45.3(5) . . . . ?
O87 C88 C89 O90 57.0(6) . . . . ?
C88 C89 O90 C91 -172.3(4) . . . . ?
C88 C89 O90 Li1 -40.5(6) . . . . ?
O60 Li1 O90 C89 164.6(4) . . . . ?
O84 Li1 O90 C89 -48.7(5) . . . . ?
O54 Li1 O90 C89 48.1(10) . . . . ?
O57 Li1 O90 C89 90.4(4) . . . . ?
O87 Li1 O90 C89 13.8(4) . . . . ?
O51 Li1 O90 C89 -143.4(5) . . . . ?
O81 Li1 O90 C89 -109.7(4) . . . . ?
O60 Li1 O90 C91 -62.8(4) . . . . ?
O84 Li1 O90 C91 83.9(5) . . . . ?
O54 Li1 O90 C91 -179.2(8) . . . . ?
O57 Li1 O90 C91 -136.9(4) . . . . ?
O87 Li1 O90 C91 146.5(4) . . . . ?
O51 Li1 O90 C91 -10.8(7) . . . . ?
O81 Li1 O90 C91 22.9(4) . . . . ?
C89 O90 C91 C92 80.9(5) . . . . ?
Li1 O90 C91 C92 -53.1(5) . . . . ?
C82 O81 C92 C91 -159.4(4) . . . . ?
Li1 O81 C92 C91 -37.0(5) . . . . ?
O90 C91 C92 O81 59.9(5) . . . . ?
loop_
_cod_related_entry_id
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1 PubChem 139127361
