#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:43:08 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716496.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_7716496
loop_
_publ_author_name
'Bhunia, Pradip'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Ghosh, Ashutosh'
_publ_section_title
;
 Shift of the reduction potential of nickel(II) Schiff base complexes in
 the presence of redox innocent metal ions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12316
_journal_page_last               12330
_journal_paper_doi               10.1039/d4dt00953c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H26 Li N2 Ni O5, Cl O4'
_chemical_formula_sum            'C21 H26 Cl Li N2 Ni O9'
_chemical_formula_weight         551.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                117.960(2)
_cell_angle_beta                 100.059(2)
_cell_angle_gamma                90.427(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5049(11)
_cell_length_b                   13.725(2)
_cell_length_c                   13.796(2)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.92
_cell_volume                     1229.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         1.689
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+1.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4587
_reflns_number_total             5419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00953c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716495--7716498.cif.
;
_cod_original_cell_volume        1229.4(3)
_cod_database_code               7716496
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1D,H1E)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C24(H24), C16(H16), C15(H15), C28(H28), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ni1 Ni 0.76085(4) 0.25678(3) 0.53707(3) 0.03009(12) Uani 1 1 d . . . . .
Cl02 Cl 0.26842(16) 0.21580(10) 0.99048(11) 0.0739(3) Uani 1 1 d . . . . .
O11 O 0.8277(2) 0.13404(15) 0.41887(15) 0.0343(4) Uani 1 1 d . . . . .
O31 O 0.6937(3) 0.29801(16) 0.42773(16) 0.0398(4) Uani 1 1 d . . . . .
O41 O 0.9895(3) 0.0970(2) 0.25530(18) 0.0522(6) Uani 1 1 d . . . . .
O51 O 0.7699(4) 0.3181(2) 0.2637(2) 0.0569(6) Uani 1 1 d . . . . .
N19 N 0.8620(3) 0.20477(19) 0.63853(18) 0.0346(5) Uani 1 1 d . . . . .
N23 N 0.6891(3) 0.3883(2) 0.64703(19) 0.0375(5) Uani 1 1 d . . . . .
C30 C 0.7250(4) 0.4003(2) 0.4465(2) 0.0369(6) Uani 1 1 d . . . . .
C12 C 1.0019(3) 0.1178(2) 0.4338(2) 0.0321(5) Uani 1 1 d . . . . .
C13 C 1.0959(4) 0.0944(2) 0.3465(2) 0.0400(6) Uani 1 1 d . . . . .
C17 C 1.0980(4) 0.1250(2) 0.5341(2) 0.0351(6) Uani 1 1 d . . . . .
C18 C 1.0074(4) 0.1545(2) 0.6265(2) 0.0384(6) Uani 1 1 d . . . . .
H18 H 1.057430 0.136019 0.681530 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7218(4) 0.4929(2) 0.5489(3) 0.0403(6) Uani 1 1 d . . . . .
C29 C 0.7603(4) 0.4155(3) 0.3572(3) 0.0443(7) Uani 1 1 d . . . . .
C14 C 1.2775(4) 0.0785(3) 0.3591(3) 0.0495(8) Uani 1 1 d . . . . .
H14 H 1.338625 0.064683 0.301508 0.059 Uiso 1 1 calc R . . . .
C22 C 0.6290(5) 0.3890(3) 0.7431(3) 0.0496(8) Uani 1 1 d . . . . .
H22A H 0.515240 0.341936 0.716522 0.060 Uiso 1 1 calc R . . . .
H22B H 0.606152 0.463814 0.793327 0.060 Uiso 1 1 calc R . . . .
C24 C 0.6842(4) 0.4788(2) 0.6403(3) 0.0426(7) Uani 1 1 d . . . . .
H24 H 0.653538 0.540533 0.700087 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7669(4) 0.3490(3) 0.8085(2) 0.0457(7) Uani 1 1 d . . . . .
C16 C 1.2822(4) 0.1040(3) 0.5435(3) 0.0474(7) Uani 1 1 d . . . . .
H16 H 1.344251 0.104422 0.608251 0.057 Uiso 1 1 calc R . . . .
C20 C 0.7857(4) 0.2263(3) 0.7370(2) 0.0444(7) Uani 1 1 d . . . . .
H20A H 0.863775 0.200540 0.782283 0.053 Uiso 1 1 calc R . . . .
H20B H 0.666983 0.184570 0.712341 0.053 Uiso 1 1 calc R . . . .
C15 C 1.3697(4) 0.0830(3) 0.4580(3) 0.0525(8) Uani 1 1 d . . . . .
H15 H 1.492193 0.071595 0.465934 0.063 Uiso 1 1 calc R . . . .
C1 C 0.9515(5) 0.4177(3) 0.8477(3) 0.0546(8) Uani 1 1 d . . . . .
H1A H 1.001737 0.404750 0.783764 0.082 Uiso 1 1 calc GR . . . .
H1B H 1.032497 0.396404 0.894871 0.082 Uiso 1 1 calc GR . . . .
H1C H 0.936052 0.494972 0.888999 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.7851(5) 0.5215(3) 0.3709(4) 0.0586(9) Uani 1 1 d . . . . .
H28 H 0.808994 0.531398 0.311997 0.070 Uiso 1 1 calc R . . . .
C26 C 0.7439(4) 0.6002(3) 0.5594(3) 0.0544(9) Uani 1 1 d . . . . .
H26 H 0.737306 0.662319 0.626707 0.065 Uiso 1 1 calc R . . . .
C27 C 0.7747(5) 0.6127(3) 0.4715(4) 0.0635(10) Uani 1 1 d . . . . .
H27 H 0.788958 0.683470 0.479124 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6924(6) 0.3614(4) 0.9101(3) 0.0738(12) Uani 1 1 d . . . . .
H2A H 0.674579 0.437590 0.955478 0.111 Uiso 1 1 calc GR . . . .
H2B H 0.777715 0.337977 0.953526 0.111 Uiso 1 1 calc GR . . . .
H2C H 0.578480 0.316272 0.884745 0.111 Uiso 1 1 calc GR . . . .
C42 C 1.0722(6) 0.0764(4) 0.1631(3) 0.0779(13) Uani 1 1 d . . . . .
H42A H 1.173149 0.131404 0.187361 0.117 Uiso 1 1 calc GR . . . .
H42B H 0.984698 0.079871 0.105272 0.117 Uiso 1 1 calc GR . . . .
H42C H 1.114402 0.004155 0.134326 0.117 Uiso 1 1 calc GR . . . .
O4 O 0.3464(9) 0.1332(5) 1.0069(4) 0.174(3) Uani 1 1 d . . . . .
C52 C 0.8060(8) 0.3246(5) 0.1688(4) 0.0852(14) Uani 1 1 d . . . . .
H52A H 0.711409 0.359467 0.144181 0.128 Uiso 1 1 calc GR . . . .
H52B H 0.810204 0.251274 0.109377 0.128 Uiso 1 1 calc GR . . . .
H52C H 0.920830 0.367474 0.188848 0.128 Uiso 1 1 calc GR . . . .
O2 O 0.0783(7) 0.1976(6) 0.9723(6) 0.167(2) Uani 1 1 d . . . . .
O5 O 0.3430(10) 0.3194(5) 1.0606(7) 0.239(4) Uani 1 1 d . . . . .
O3 O 0.2890(13) 0.1893(8) 0.8826(6) 0.233(4) Uani 1 1 d . . . . .
Li1 Li 0.7513(7) 0.1743(5) 0.2928(4) 0.0453(11) Uani 1 1 d . . . . .
O1 O 0.5719(4) 0.0791(2) 0.1641(2) 0.0688(8) Uani 1 1 d . . . . .
H1D H 0.621836 0.027885 0.114999 0.103 Uiso 1 1 d GR . . . .
H1E H 0.525715 0.115275 0.130870 0.103 Uiso 1 1 d GR . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O11 Ni1 N19 90.55(9) . . ?
O11 Ni1 N23 173.95(9) . . ?
O11 Ni1 Li1 42.48(12) . . ?
O31 Ni1 O11 82.04(9) . . ?
O31 Ni1 N19 170.80(10) . . ?
O31 Ni1 N23 91.99(10) . . ?
O31 Ni1 Li1 39.57(12) . . ?
N19 Ni1 Li1 132.86(13) . . ?
N23 Ni1 N19 95.31(10) . . ?
N23 Ni1 Li1 131.56(13) . . ?
O4 Cl02 O2 109.5(4) . . ?
O4 Cl02 O3 103.2(5) . . ?
O5 Cl02 O4 116.8(4) . . ?
O5 Cl02 O2 116.5(5) . . ?
O5 Cl02 O3 108.6(6) . . ?
O3 Cl02 O2 100.0(5) . . ?
Ni1 O11 Li1 99.74(17) . . ?
C12 O11 Ni1 115.43(16) . . ?
C12 O11 Li1 112.8(2) . . ?
Ni1 O31 Li1 103.80(18) . . ?
C30 O31 Ni1 122.48(18) . . ?
C30 O31 Li1 119.6(2) . . ?
C13 O41 C42 117.4(3) . . ?
C13 O41 Li1 112.6(2) . . ?
C42 O41 Li1 127.6(3) . . ?
C29 O51 C52 117.5(3) . . ?
C29 O51 Li1 112.1(2) . . ?
C52 O51 Li1 130.0(3) . . ?
C18 N19 Ni1 120.7(2) . . ?
C18 N19 C20 117.5(2) . . ?
C20 N19 Ni1 121.8(2) . . ?
C22 N23 Ni1 120.1(2) . . ?
C24 N23 Ni1 122.8(2) . . ?
C24 N23 C22 117.0(3) . . ?
O31 C30 C25 123.2(3) . . ?
O31 C30 C29 117.6(3) . . ?
C25 C30 C29 119.2(3) . . ?
O11 C12 C13 119.0(2) . . ?
O11 C12 C17 122.6(2) . . ?
C17 C12 C13 118.4(2) . . ?
O41 C13 C12 112.8(2) . . ?
C14 C13 O41 126.2(3) . . ?
C14 C13 C12 120.9(3) . . ?
C12 C17 C18 119.4(2) . . ?
C12 C17 C16 119.7(3) . . ?
C16 C17 C18 120.9(3) . . ?
N19 C18 C17 124.8(2) . . ?
N19 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C30 C25 C24 119.9(3) . . ?
C30 C25 C26 119.5(3) . . ?
C26 C25 C24 120.5(3) . . ?
O51 C29 C30 113.2(3) . . ?
O51 C29 C28 126.9(3) . . ?
C28 C29 C30 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
N23 C22 H22A 108.9 . . ?
N23 C22 H22B 108.9 . . ?
N23 C22 C21 113.4(3) . . ?
H22A C22 H22B 107.7 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
N23 C24 C25 125.9(3) . . ?
N23 C24 H24 117.1 . . ?
C25 C24 H24 117.1 . . ?
C22 C21 C1 110.8(3) . . ?
C22 C21 C2 107.7(3) . . ?
C20 C21 C22 110.4(2) . . ?
C20 C21 C1 110.6(3) . . ?
C20 C21 C2 107.4(3) . . ?
C1 C21 C2 110.0(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
N19 C20 C21 112.2(2) . . ?
N19 C20 H20A 109.2 . . ?
N19 C20 H20B 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C21 C1 H1A 109.5 . . ?
C21 C1 H1B 109.5 . . ?
C21 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C21 C2 H2A 109.5 . . ?
C21 C2 H2B 109.5 . . ?
C21 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Ni1 Li1 H1E 136.2 . . ?
O11 Li1 Ni1 37.79(10) . . ?
O11 Li1 O41 77.1(2) . . ?
O11 Li1 O51 139.5(3) . . ?
O11 Li1 H1E 138.4 . . ?
O31 Li1 Ni1 36.63(10) . . ?
O31 Li1 O11 74.41(19) . . ?
O31 Li1 O41 133.5(3) . . ?
O31 Li1 O51 75.7(2) . . ?
O31 Li1 H1E 114.6 . . ?
O41 Li1 Ni1 107.8(2) . . ?
O41 Li1 O51 105.6(3) . . ?
O41 Li1 H1E 111.2 . . ?
O51 Li1 Ni1 108.5(2) . . ?
O51 Li1 H1E 79.5 . . ?
O1 Li1 Ni1 130.7(3) . . ?
O1 Li1 O11 119.8(3) . . ?
O1 Li1 O31 123.5(3) . . ?
O1 Li1 O41 102.4(3) . . ?
O1 Li1 O51 99.4(3) . . ?
O1 Li1 H1E 20.2 . . ?
Li1 O1 H1D 110.4 . . ?
Li1 O1 H1E 109.6 . . ?
H1D O1 H1E 103.8 . . ?
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
Ni1 O11 1.8631(18) . ?
Ni1 O31 1.8410(19) . ?
Ni1 N19 1.902(2) . ?
Ni1 N23 1.892(2) . ?
Ni1 Li1 2.997(5) . ?
Cl02 O4 1.373(5) . ?
Cl02 O2 1.404(5) . ?
Cl02 O5 1.334(6) . ?
Cl02 O3 1.395(6) . ?
O11 C12 1.325(3) . ?
O11 Li1 2.053(5) . ?
O31 C30 1.314(3) . ?
O31 Li1 1.966(6) . ?
O41 C13 1.384(4) . ?
O41 C42 1.423(4) . ?
O41 Li1 2.103(6) . ?
O51 C29 1.369(4) . ?
O51 C52 1.425(4) . ?
O51 Li1 2.198(6) . ?
N19 C18 1.288(4) . ?
N19 C20 1.469(4) . ?
N23 C22 1.469(4) . ?
N23 C24 1.289(4) . ?
C30 C25 1.393(4) . ?
C30 C29 1.409(4) . ?
C12 C13 1.410(4) . ?
C12 C17 1.403(4) . ?
C13 C14 1.376(4) . ?
C17 C18 1.440(4) . ?
C17 C16 1.410(4) . ?
C18 H18 0.9300 . ?
C25 C24 1.436(5) . ?
C25 C26 1.416(4) . ?
C29 C28 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.526(5) . ?
C24 H24 0.9300 . ?
C21 C20 1.525(5) . ?
C21 C1 1.530(4) . ?
C21 C2 1.536(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.364(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 H15 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.382(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(6) . ?
C27 H27 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
Li1 O1 1.907(6) . ?
Li1 H1E 2.3399 . ?
O1 H1D 0.8596 . ?
O1 H1E 0.8594 . ?
