#------------------------------------------------------------------------------
#$Date: 2022-04-12 01:18:21 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566778.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_1566778
loop_
_publ_author_name
'Somerville, Rosie J.'
'Campos, Jesús'
'Carmona, Ernesto'
'Grabowsky, Simon'
'Malaspina, Lorraine A.'
'Balcells, David'
'Hevia, Eva'
'Nova, Ainara'
'Pérez-Jiménez, Marina'
'Borys, Andryj M.'
_publ_section_title
;
 Unmasking the constitution and bonding of the proposed lithium nickelate
 “Li3NiPh3(solv)3”: Revealing the hidden C6H4 ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01244H
_journal_year                    2022
_chemical_formula_moiety         'C58 H73 Li6 Ni2 O4'
_chemical_formula_sum            'C58 H73 Li6 Ni2 O4'
_chemical_formula_weight         993.22
_chemical_melting_point          ?
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2021-07-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.573(3)
_cell_angle_beta                 103.502(4)
_cell_angle_gamma                101.439(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1760(12)
_cell_length_b                   14.1453(12)
_cell_length_c                   15.9321(15)
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.32
_cell_volume                     2733.3(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      193.0
_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  0.1336
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42749
_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         26.511
_diffrn_reflns_theta_min         1.361
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8645.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       prism
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0624
_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)+(0.0734P)²+2.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6349
_reflns_number_total             11282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01244h5.cif
_cod_data_source_block           3_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1566778
_shelx_shelxl_version_number     2014/7
_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
2. Rigid bond restraints
3. Uiso/Uaniso restraints and constraints
C48 \\sim C47 \\sim O4 \\sim C45 \\sim C46: within 2A with sigma of 0.00001 and
sigma for terminal atoms of 0.00002 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C51(H51A,H51B), C41(H41A,H41B), C43(H43A,
 H43B), C47(H47A,H47B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C56(H56), C20(H20), C30(H30), C6(H6), C57(H57), C18(H18), C12(H12),
 C8(H8), C23(H23), C10(H10), C2(H2), C14(H14), C26(H26), C5(H5), C29(H29),
 C16(H16), C22(H22), C21(H21), C11(H11), C9(H9), C27(H27), C17(H17), C32(H32),
 C28(H28), C15(H15), C4(H4), C3(H3), C33(H33), C36(H36), C34(H34), C35(H35),
 C45(H45)
4.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C48(H48A,
 H48B,H48C)
;
_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
Ni2 Ni 0.41002(5) 0.60710(4) 0.76212(4) 0.02874(17) Uani 1 1 d . . . . .
Ni1 Ni 0.25928(5) 0.43586(4) 0.73973(4) 0.02861(16) Uani 1 1 d . . . . .
O1 O 0.0192(3) 0.1701(3) 0.7229(3) 0.0533(10) Uani 1 1 d . . . . .
O3 O 0.6625(3) 0.8749(3) 0.8252(3) 0.0497(9) Uani 1 1 d . . . . .
O2 O 0.1250(3) 0.6997(3) 0.8105(3) 0.0527(10) Uani 1 1 d . . . . .
C54 C 0.2702(3) 0.5418(3) 0.6785(3) 0.0290(10) Uani 1 1 d . . . . .
C53 C 0.3480(3) 0.4842(3) 0.6681(3) 0.0289(10) Uani 1 1 d . . . . .
O4 O 0.5769(4) 0.3686(4) 0.7996(4) 0.0856(6) Uani 1 1 d . U . . .
C58 C 0.3588(4) 0.4485(4) 0.5811(3) 0.0318(10) Uani 1 1 d . . . . .
H58 H 0.410(4) 0.410(4) 0.572(3) 0.038 Uiso 1 1 d . U . . .
C19 C 0.3949(3) 0.7357(3) 0.8204(3) 0.0312(10) Uani 1 1 d . . . . .
C7 C 0.1379(4) 0.4397(3) 0.7890(3) 0.0336(11) Uani 1 1 d . . . . .
C13 C 0.2983(4) 0.3129(4) 0.7554(3) 0.0333(11) Uani 1 1 d . . . . .
C25 C 0.5638(4) 0.6162(4) 0.8003(3) 0.0350(11) Uani 1 1 d . . . . .
C55 C 0.2053(4) 0.5596(4) 0.6014(3) 0.0313(10) Uani 1 1 d . . . . .
H55 H 0.147(4) 0.592(4) 0.603(3) 0.038 Uiso 1 1 d . U . . .
C24 C 0.3487(4) 0.7983(4) 0.7736(4) 0.0392(12) Uani 1 1 d . . . . .
H24 H 0.3248 0.7765 0.7102 0.047 Uiso 1 1 calc R U . . .
C56 C 0.2180(4) 0.5238(4) 0.5176(3) 0.0383(12) Uani 1 1 d . . . . .
H56 H 0.1746 0.5364 0.4666 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4249(4) 0.7732(4) 0.9135(3) 0.0443(13) Uani 1 1 d . . . . .
H20 H 0.4560 0.7350 0.9501 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6222(4) 0.5837(4) 0.7409(4) 0.0397(12) Uani 1 1 d . . . . .
H30 H 0.5839 0.5580 0.6794 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0450(5) 0.1586(4) 0.4984(3) 0.0452(13) Uani 1 1 d . . . . .
H6 H 0.1112 0.1399 0.5097 0.054 Uiso 1 1 calc R U . . .
C1 C 0.0449(4) 0.2555(4) 0.5406(3) 0.0394(12) Uani 1 1 d . . . . .
C57 C 0.2951(4) 0.4686(4) 0.5078(3) 0.0366(11) Uani 1 1 d . . . . .
H57 H 0.3033 0.4451 0.4502 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3085(4) 0.2415(4) 0.6854(4) 0.0432(13) Uani 1 1 d . . . . .
H18 H 0.2902 0.2509 0.6269 0.052 Uiso 1 1 calc R U . . .
C37 C -0.0897(5) 0.1177(5) 0.6696(4) 0.0571(16) Uani 1 1 d . . . . .
H37A H -0.1091 0.0516 0.6819 0.068 Uiso 1 1 calc R U . . .
H37B H -0.0935 0.1067 0.6054 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1402(4) 0.4284(4) 0.8755(3) 0.0425(12) Uani 1 1 d . . . . .
H12 H 0.2057 0.4228 0.9122 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0381(4) 0.4491(4) 0.7426(4) 0.0393(12) Uani 1 1 d . . . . .
H8 H 0.0305 0.4593 0.6845 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3361(5) 0.8886(4) 0.8134(4) 0.0492(14) Uani 1 1 d . . . . .
H23 H 0.3053 0.9278 0.7778 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0422(5) 0.4326(4) 0.8602(4) 0.0521(15) Uani 1 1 d . . . . .
H10 H -0.1023 0.4297 0.8838 0.063 Uiso 1 1 calc R U . . .
C2 C -0.0570(4) 0.2741(4) 0.5182(4) 0.0479(14) Uani 1 1 d . . . . .
H2 H -0.0631 0.3388 0.5433 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5068(5) 0.7566(4) 0.6120(4) 0.0482(14) Uani 1 1 d . . . . .
C14 C 0.3233(4) 0.2886(4) 0.8368(4) 0.0463(13) Uani 1 1 d . . . . .
H14 H 0.3148 0.3318 0.8871 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6293(4) 0.6548(4) 0.8892(3) 0.0420(12) Uani 1 1 d . . . . .
H26 H 0.5969 0.6795 0.9335 0.050 Uiso 1 1 calc R U . . .
C5 C -0.0461(5) 0.0891(4) 0.4414(4) 0.0563(16) Uani 1 1 d . . . . .
H5 H -0.0412 0.0244 0.4147 0.068 Uiso 1 1 calc R U . . .
C29 C 0.7297(4) 0.5867(4) 0.7658(4) 0.0491(14) Uani 1 1 d . . . . .
H29 H 0.7639 0.5640 0.7222 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3712(5) 0.1418(4) 0.7803(5) 0.0585(17) Uani 1 1 d . . . . .
H16 H 0.3980 0.0859 0.7892 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3672(5) 0.9221(4) 0.9032(4) 0.0560(16) Uani 1 1 d . . . . .
H22 H 0.3592 0.9851 0.9312 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4108(5) 0.8642(5) 0.9539(4) 0.0579(16) Uani 1 1 d . . . . .
H21 H 0.4314 0.8867 1.0172 0.070 Uiso 1 1 calc R U . . .
C11 C 0.0536(5) 0.4249(4) 0.9093(4) 0.0516(14) Uani 1 1 d . . . . .
H11 H 0.0605 0.4170 0.9680 0.062 Uiso 1 1 calc R U . . .
C9 C -0.0505(4) 0.4446(4) 0.7756(4) 0.0525(15) Uani 1 1 d . . . . .
H9 H -0.1168 0.4498 0.7399 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7378(4) 0.6587(5) 0.9159(4) 0.0524(15) Uani 1 1 d . . . . .
H27 H 0.7780 0.6861 0.9769 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3441(5) 0.1574(4) 0.6966(4) 0.0562(16) Uani 1 1 d . . . . .
H17 H 0.3495 0.1112 0.6466 0.067 Uiso 1 1 calc R U . . .
C39 C 0.0486(6) 0.1503(5) 0.8082(4) 0.0696(19) Uani 1 1 d . . . . .
H39A H -0.0131 0.1483 0.8339 0.084 Uiso 1 1 calc R U . . .
H39B H 0.1097 0.2056 0.8484 0.084 Uiso 1 1 calc R U . . .
C32 C 0.6023(5) 0.7504(5) 0.5944(4) 0.0615(17) Uani 1 1 d . . . . .
H32 H 0.6280 0.6939 0.6032 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7880(4) 0.6230(5) 0.8544(4) 0.0580(17) Uani 1 1 d . . . . .
H28 H 0.8620 0.6232 0.8729 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3596(5) 0.2064(5) 0.8499(4) 0.0569(16) Uani 1 1 d . . . . .
H15 H 0.3764 0.1952 0.9078 0.068 Uiso 1 1 calc R U . . .
C4 C -0.1427(6) 0.1122(5) 0.4228(4) 0.069(2) Uani 1 1 d . . . . .
H4 H -0.2051 0.0642 0.3829 0.083 Uiso 1 1 calc R U . . .
C3 C -0.1494(5) 0.2052(5) 0.4622(4) 0.0661(19) Uani 1 1 d . . . . .
H3 H -0.2168 0.2220 0.4511 0.079 Uiso 1 1 calc R U . . .
C51 C 0.6448(6) 0.9664(5) 0.8643(5) 0.074(2) Uani 1 1 d . . . . .
H51A H 0.6949 0.9932 0.9254 0.089 Uiso 1 1 calc R U . . .
H51B H 0.5702 0.9541 0.8697 0.089 Uiso 1 1 calc R U . . .
C41 C 0.1056(6) 0.7446(7) 0.8902(5) 0.082(2) Uani 1 1 d . . . . .
H41A H 0.0269 0.7349 0.8810 0.099 Uiso 1 1 calc R U . . .
H41B H 0.1398 0.8173 0.9074 0.099 Uiso 1 1 calc R U . . .
C33 C 0.6638(7) 0.8197(7) 0.5651(5) 0.084(2) Uani 1 1 d . . . . .
H33 H 0.7289 0.8096 0.5535 0.101 Uiso 1 1 calc R U . . .
C36 C 0.4764(6) 0.8435(5) 0.5984(4) 0.0676(18) Uani 1 1 d . . . . .
H36 H 0.4110 0.8538 0.6093 0.081 Uiso 1 1 calc R U . . .
C43 C 0.0819(5) 0.7441(5) 0.7372(5) 0.0657(18) Uani 1 1 d . . . . .
H43A H 0.0978 0.8172 0.7613 0.079 Uiso 1 1 calc R U . . .
H43B H 0.1199 0.7316 0.6909 0.079 Uiso 1 1 calc R U . . .
C47 C 0.6287(6) 0.3776(6) 0.8978(6) 0.0856(6) Uani 1 1 d . U . . .
H47A H 0.6226 0.3098 0.9070 0.103 Uiso 1 1 calc R U . . .
H47B H 0.7064 0.4115 0.9135 0.103 Uiso 1 1 calc R U . . .
C46 C 0.5803(6) 0.3107(6) 0.6557(5) 0.0856(6) Uani 1 1 d . U . . .
H46A H 0.6285 0.2895 0.6216 0.128 Uiso 1 1 calc R U . . .
H46B H 0.5744 0.3776 0.6512 0.128 Uiso 1 1 calc R U . . .
H46C H 0.5086 0.2637 0.6314 0.128 Uiso 1 1 calc R U . . .
C40 C 0.0798(7) 0.0556(6) 0.8045(5) 0.092(3) Uani 1 1 d . . . . .
H40A H 0.0162 -0.0004 0.7733 0.139 Uiso 1 1 calc R U . . .
H40B H 0.1092 0.0505 0.8654 0.139 Uiso 1 1 calc R U . . .
H40C H 0.1347 0.0536 0.7725 0.139 Uiso 1 1 calc R U . . .
C34 C 0.6319(8) 0.9028(6) 0.5526(5) 0.095(3) Uani 1 1 d . . . . .
H34 H 0.6737 0.9515 0.5325 0.114 Uiso 1 1 calc R U . . .
C49 C 0.7694(6) 0.8768(6) 0.8213(5) 0.082(2) Uani 1 1 d . . . . .
H49A H 0.7881 0.9202 0.7826 0.099 Uiso 1 1 calc R U . . .
H49B H 0.7712 0.8085 0.7926 0.099 Uiso 1 1 calc R U . . .
C38 C -0.1684(6) 0.1750(6) 0.6894(6) 0.084(2) Uani 1 1 d . . . . .
H38A H -0.1617 0.2319 0.6627 0.125 Uiso 1 1 calc R U . . .
H38B H -0.1534 0.1994 0.7542 0.125 Uiso 1 1 calc R U . . .
H38C H -0.2419 0.1315 0.6642 0.125 Uiso 1 1 calc R U . . .
C42 C 0.1485(6) 0.7016(6) 0.9596(5) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.1089 0.6313 0.9453 0.134 Uiso 1 1 calc R U . . .
H42B H 0.1410 0.7377 1.0162 0.134 Uiso 1 1 calc R U . . .
H42C H 0.2251 0.7062 0.9650 0.134 Uiso 1 1 calc R U . . .
C35 C 0.5377(8) 0.9138(6) 0.5700(5) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.5140 0.9715 0.5622 0.109 Uiso 1 1 calc R U . . .
C45 C 0.6254(6) 0.3129(6) 0.7525(6) 0.0856(6) Uani 1 1 d . U . . .
H45 H 0.6783 0.2806 0.7754 0.103 Uiso 1 1 calc R U . . .
C44 C -0.0325(6) 0.7051(7) 0.6960(5) 0.095(3) Uani 1 1 d . . . . .
H44A H -0.0547 0.7339 0.6458 0.143 Uiso 1 1 calc R U . . .
H44B H -0.0712 0.7226 0.7400 0.143 Uiso 1 1 calc R U . . .
H44C H -0.0494 0.6323 0.6742 0.143 Uiso 1 1 calc R U . . .
C50 C 0.8529(6) 0.9127(7) 0.9090(6) 0.111(3) Uani 1 1 d . . . . .
H50A H 0.9198 0.8958 0.9025 0.166 Uiso 1 1 calc R U . . .
H50B H 0.8275 0.8808 0.9521 0.166 Uiso 1 1 calc R U . . .
H50C H 0.8667 0.9853 0.9303 0.166 Uiso 1 1 calc R U . . .
C52 C 0.6596(10) 1.0418(7) 0.8143(6) 0.132(4) Uani 1 1 d . . . . .
H52A H 0.6164 1.0134 0.7518 0.198 Uiso 1 1 calc R U . . .
H52B H 0.7360 1.0628 0.8170 0.198 Uiso 1 1 calc R U . . .
H52C H 0.6363 1.0996 0.8405 0.198 Uiso 1 1 calc R U . . .
C48 C 0.5802(6) 0.4319(6) 0.9563(6) 0.0856(6) Uani 1 1 d . U . . .
H48A H 0.5021 0.4020 0.9380 0.128 Uiso 1 1 calc R U . . .
H48B H 0.5941 0.5016 0.9532 0.128 Uiso 1 1 calc R U . . .
H48C H 0.6112 0.4292 1.0177 0.128 Uiso 1 1 calc R U . . .
Li2 Li 0.2227(7) 0.6133(6) 0.7948(5) 0.0386(19) Uani 1 1 d . . . . .
Li1 Li 0.1070(7) 0.2749(6) 0.6884(6) 0.045(2) Uani 1 1 d . . . . .
Li3 Li 0.4627(7) 0.4365(7) 0.7676(6) 0.0392(19) Uani 1 1 d . . . . .
Li5 Li 0.1725(7) 0.3799(7) 0.5707(6) 0.044(2) Uani 1 1 d . . . . .
Li4 Li 0.5436(7) 0.7637(6) 0.7580(6) 0.042(2) Uani 1 1 d . . . . .
Li6 Li 0.3910(8) 0.6279(7) 0.6046(6) 0.053(2) Uani 1 1 d . . . . .
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'
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
C54 Ni2 Ni1 45.82(13) . . ?
C54 Ni2 C53 44.06(18) . . ?
C54 Ni2 C19 104.35(19) . . ?
C54 Ni2 C25 148.9(2) . . ?
C54 Ni2 Li2 55.0(2) . . ?
C54 Ni2 Li3 93.3(2) . . ?
C54 Ni2 Li4 127.0(2) . . ?
C54 Ni2 Li6 65.3(3) . . ?
C53 Ni2 Ni1 45.61(13) . . ?
C53 Ni2 C19 147.96(19) . . ?
C53 Ni2 C25 105.3(2) . . ?
C53 Ni2 Li2 93.4(2) . . ?
C53 Ni2 Li3 55.5(2) . . ?
C53 Ni2 Li4 126.8(2) . . ?
C53 Ni2 Li6 65.3(3) . . ?
C19 Ni2 Ni1 121.22(13) . . ?
C19 Ni2 C25 105.2(2) . . ?
C19 Ni2 Li2 62.5(2) . . ?
C19 Ni2 Li3 151.5(2) . . ?
C19 Ni2 Li4 62.5(2) . . ?
C19 Ni2 Li6 99.8(3) . . ?
C25 Ni2 Ni1 121.74(14) . . ?
C25 Ni2 Li2 152.2(2) . . ?
C25 Ni2 Li3 64.1(2) . . ?
C25 Ni2 Li4 61.4(2) . . ?
C25 Ni2 Li6 100.0(3) . . ?
Li2 Ni2 Ni1 59.52(19) . . ?
Li3 Ni2 Ni1 58.23(18) . . ?
Li3 Ni2 Li2 113.9(3) . . ?
Li4 Ni2 Ni1 171.5(2) . . ?
Li4 Ni2 Li2 122.1(3) . . ?
Li4 Ni2 Li3 122.8(3) . . ?
Li6 Ni2 Ni1 104.3(2) . . ?
Li6 Ni2 Li2 106.5(3) . . ?
Li6 Ni2 Li3 107.9(3) . . ?
Li6 Ni2 Li4 67.2(3) . . ?
C54 Ni1 Ni2 45.23(13) . . ?
C54 Ni1 C13 146.92(19) . . ?
C54 Ni1 Li2 54.7(2) . . ?
C54 Ni1 Li1 125.2(3) . . ?
C54 Ni1 Li3 94.2(2) . . ?
C54 Ni1 Li5 64.7(2) . . ?
C53 Ni1 Ni2 45.60(14) . . ?
C53 Ni1 C54 43.82(18) . . ?
C53 Ni1 C7 149.90(19) . . ?
C53 Ni1 C13 103.79(19) . . ?
C53 Ni1 Li2 93.1(2) . . ?
C53 Ni1 Li1 125.6(3) . . ?
C53 Ni1 Li3 56.4(2) . . ?
C53 Ni1 Li5 64.2(2) . . ?
C7 Ni1 Ni2 119.98(14) . . ?
C7 Ni1 C54 106.22(19) . . ?
C7 Ni1 C13 105.37(19) . . ?
C7 Ni1 Li2 62.3(2) . . ?
C7 Ni1 Li1 64.1(2) . . ?
C7 Ni1 Li3 147.8(2) . . ?
C7 Ni1 Li5 104.1(3) . . ?
C13 Ni1 Ni2 122.13(13) . . ?
C13 Ni1 Li2 154.8(2) . . ?
C13 Ni1 Li1 62.5(2) . . ?
C13 Ni1 Li3 62.7(2) . . ?
C13 Ni1 Li5 98.1(3) . . ?
Li2 Ni1 Ni2 59.14(19) . . ?
Li1 Ni1 Ni2 169.5(2) . . ?
Li1 Ni1 Li2 121.4(3) . . ?
Li1 Ni1 Li3 122.8(3) . . ?
Li3 Ni1 Ni2 59.74(19) . . ?
Li3 Ni1 Li2 115.0(3) . . ?
Li5 Ni1 Ni2 103.18(19) . . ?
Li5 Ni1 Li2 106.0(3) . . ?
Li5 Ni1 Li1 66.3(3) . . ?
Li5 Ni1 Li3 107.1(3) . . ?
C37 O1 Li1 121.9(4) . . ?
C39 O1 C37 114.1(4) . . ?
C39 O1 Li1 123.2(5) . . ?
C51 O3 C49 116.4(5) . . ?
C51 O3 Li4 120.5(5) . . ?
C49 O3 Li4 121.6(5) . . ?
C41 O2 C43 111.1(5) . . ?
C41 O2 Li2 128.0(5) . . ?
C43 O2 Li2 119.6(4) . . ?
Ni2 C54 Ni1 88.94(18) . . ?
Ni2 C54 Li2 79.5(3) . . ?
Ni2 C54 Li5 140.0(3) . . ?
Ni2 C54 Li6 69.6(3) . . ?
Ni1 C54 Li2 79.4(3) . . ?
Ni1 C54 Li5 69.7(2) . . ?
Ni1 C54 Li6 140.2(3) . . ?
C53 C54 Ni2 68.4(3) . . ?
C53 C54 Ni1 67.8(2) . . ?
C53 C54 Li2 133.7(4) . . ?
C53 C54 Li5 72.2(3) . . ?
C53 C54 Li6 73.1(4) . . ?
C55 C54 Ni2 135.7(3) . . ?
C55 C54 Ni1 135.3(3) . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 Li2 107.4(4) . . ?
C55 C54 Li5 71.3(3) . . ?
C55 C54 Li6 71.7(3) . . ?
Li2 C54 Li5 126.1(4) . . ?
Li2 C54 Li6 125.8(4) . . ?
Li5 C54 Li6 105.4(3) . . ?
Ni2 C53 Li3 78.7(3) . . ?
Ni2 C53 Li5 140.4(3) . . ?
Ni2 C53 Li6 69.3(3) . . ?
Ni1 C53 Ni2 88.79(19) . . ?
Ni1 C53 Li3 77.2(3) . . ?
Ni1 C53 Li5 70.2(2) . . ?
Ni1 C53 Li6 140.4(3) . . ?
C54 C53 Ni2 67.5(3) . . ?
C54 C53 Ni1 68.3(2) . . ?
C54 C53 Li3 131.3(4) . . ?
C54 C53 Li5 73.5(3) . . ?
C54 C53 Li6 72.8(3) . . ?
C58 C53 Ni2 135.0(3) . . ?
C58 C53 Ni1 136.1(4) . . ?
C58 C53 C54 119.2(4) . . ?
C58 C53 Li3 109.5(4) . . ?
C58 C53 Li5 71.4(3) . . ?
C58 C53 Li6 71.2(3) . . ?
Li3 C53 Li5 125.5(4) . . ?
Li3 C53 Li6 126.6(4) . . ?
Li5 C53 Li6 105.9(3) . . ?
C47 O4 Li3 119.1(5) . . ?
C45 O4 C47 107.1(5) . . ?
C45 O4 Li3 133.8(6) . . ?
C53 C58 H58 121(3) . . ?
C53 C58 Li5 74.4(3) . . ?
C53 C58 Li6 74.9(3) . . ?
C57 C58 C53 120.1(4) . . ?
C57 C58 H58 118(3) . . ?
C57 C58 Li5 71.9(4) . . ?
C57 C58 Li6 71.1(4) . . ?
Li5 C58 H58 125(3) . . ?
Li5 C58 Li6 108.6(4) . . ?
Li6 C58 H58 126(3) . . ?
Ni2 C19 Li2 73.1(2) . . ?
Ni2 C19 Li4 71.6(3) . . ?
C24 C19 Ni2 123.3(4) . . ?
C24 C19 Li2 95.0(4) . . ?
C24 C19 Li4 89.3(4) . . ?
C20 C19 Ni2 123.1(4) . . ?
C20 C19 C24 113.6(5) . . ?
C20 C19 Li2 101.1(4) . . ?
C20 C19 Li4 113.3(4) . . ?
Li4 C19 Li2 140.2(4) . . ?
Ni1 C7 Li2 73.3(2) . . ?
Ni1 C7 Li1 70.2(3) . . ?
C12 C7 Ni1 122.9(4) . . ?
C12 C7 Li2 111.0(4) . . ?
C12 C7 Li1 108.7(4) . . ?
C8 C7 Ni1 124.5(4) . . ?
C8 C7 C12 112.6(4) . . ?
C8 C7 Li2 90.3(4) . . ?
C8 C7 Li1 90.9(4) . . ?
Li1 C7 Li2 136.2(3) . . ?
Ni1 C13 Li1 71.2(2) . . ?
Ni1 C13 Li3 71.9(2) . . ?
C18 C13 Ni1 122.9(4) . . ?
C18 C13 Li1 90.9(4) . . ?
C18 C13 Li3 95.3(4) . . ?
C14 C13 Ni1 124.4(4) . . ?
C14 C13 C18 112.7(5) . . ?
C14 C13 Li1 112.1(4) . . ?
C14 C13 Li3 102.2(4) . . ?
Li1 C13 Li3 139.5(3) . . ?
Ni2 C25 Li3 71.8(2) . . ?
Ni2 C25 Li4 72.3(3) . . ?
C30 C25 Ni2 123.2(4) . . ?
C30 C25 Li3 87.2(4) . . ?
C30 C25 Li4 98.1(4) . . ?
C26 C25 Ni2 124.3(4) . . ?
C26 C25 C30 112.4(5) . . ?
C26 C25 Li3 112.8(4) . . ?
C26 C25 Li4 101.7(4) . . ?
Li4 C25 Li3 140.0(3) . . ?
C54 C55 H55 123(3) . . ?
C54 C55 Li5 74.8(3) . . ?
C54 C55 Li6 74.6(3) . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 116(3) . . ?
C56 C55 Li5 71.6(3) . . ?
C56 C55 Li6 71.2(4) . . ?
Li5 C55 H55 121(3) . . ?
Li5 C55 Li6 108.0(4) . . ?
Li6 C55 H55 130(3) . . ?
C19 C24 H24 117.9 . . ?
C19 C24 Li4 60.1(3) . . ?
C23 C24 C19 124.2(5) . . ?
C23 C24 H24 117.9 . . ?
C23 C24 Li4 124.5(4) . . ?
Li4 C24 H24 85.8 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.5(4) . . ?
C55 C56 Li5 74.8(4) . . ?
C55 C56 Li6 75.3(4) . . ?
C57 C56 H56 119.7 . . ?
C57 C56 Li5 72.6(4) . . ?
C57 C56 Li6 72.3(4) . . ?
Li5 C56 H56 124.6 . . ?
Li6 C56 H56 124.3 . . ?
Li6 C56 Li5 111.1(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C25 C30 H30 117.6 . . ?
C29 C30 C25 124.8(5) . . ?
C29 C30 H30 117.6 . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C1 123.4(6) . . ?
C6 C1 Li1 107.1(4) . . ?
C6 C1 Li5 124.6(5) . . ?
C2 C1 C6 112.8(5) . . ?
C2 C1 Li1 111.2(4) . . ?
C2 C1 Li5 114.5(5) . . ?
Li5 C1 Li1 80.9(4) . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 H57 119.6 . . ?
C58 C57 Li5 74.4(4) . . ?
C58 C57 Li6 75.4(4) . . ?
C56 C57 H57 119.6 . . ?
C56 C57 Li5 72.8(4) . . ?
C56 C57 Li6 73.0(4) . . ?
Li5 C57 H57 124.9 . . ?
Li6 C57 H57 123.5 . . ?
Li6 C57 Li5 111.5(4) . . ?
C13 C18 H18 118.2 . . ?
C17 C18 C13 123.7(5) . . ?
C17 C18 H18 118.2 . . ?
O1 C37 H37A 109.4 . . ?
O1 C37 H37B 109.4 . . ?
O1 C37 C38 111.4(5) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C7 C12 H12 118.1 . . ?
C11 C12 C7 123.7(5) . . ?
C11 C12 H12 118.1 . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.2(5) . . ?
C9 C8 H8 117.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C1 C2 H2 117.6 . . ?
C3 C2 C1 124.7(6) . . ?
C3 C2 H2 117.6 . . ?
C32 C31 C36 113.4(5) . . ?
C32 C31 Li4 102.7(5) . . ?
C32 C31 Li6 120.9(5) . . ?
C36 C31 Li4 108.7(5) . . ?
C36 C31 Li6 120.9(5) . . ?
Li6 C31 Li4 81.4(4) . . ?
C13 C14 H14 117.6 . . ?
C15 C14 C13 124.8(6) . . ?
C15 C14 H14 117.6 . . ?
C25 C26 H26 118.1 . . ?
C27 C26 C25 123.9(5) . . ?
C27 C26 H26 118.1 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C28 C29 H29 120.3 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(5) . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
O1 C39 H39A 109.0 . . ?
O1 C39 H39B 109.0 . . ?
O1 C39 C40 113.0(6) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C31 C32 H32 117.6 . . ?
C31 C32 C33 124.8(7) . . ?
C33 C32 H32 117.6 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H28 120.4 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
O3 C51 H51A 108.8 . . ?
O3 C51 H51B 108.8 . . ?
O3 C51 C52 114.0(6) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
O2 C41 H41A 109.7 . . ?
O2 C41 H41B 109.7 . . ?
O2 C41 C42 110.0(7) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(8) . . ?
C34 C33 H33 119.9 . . ?
C31 C36 H36 118.8 . . ?
C35 C36 C31 122.3(7) . . ?
C35 C36 H36 118.8 . . ?
O2 C43 H43A 108.8 . . ?
O2 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 O2 113.6(6) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
O4 C47 H47A 109.0 . . ?
O4 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 O4 113.0(6) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.7(7) . . ?
C35 C34 H34 121.2 . . ?
O3 C49 H49A 108.5 . . ?
O3 C49 H49B 108.5 . . ?
O3 C49 C50 114.9(7) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.6(8) . . ?
C34 C35 H35 119.2 . . ?
O4 C45 C46 107.0(6) . . ?
O4 C45 H45 126.5 . . ?
C46 C45 H45 126.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Ni2 Li2 Ni1 61.34(18) . . ?
O2 Li2 Ni2 143.7(4) . . ?
O2 Li2 Ni1 151.8(4) . . ?
O2 Li2 C54 133.7(5) . . ?
O2 Li2 C19 102.0(4) . . ?
O2 Li2 C7 111.3(4) . . ?
C54 Li2 Ni2 45.53(19) . . ?
C54 Li2 Ni1 45.88(19) . . ?
C54 Li2 C19 81.5(3) . . ?
C54 Li2 C7 83.3(3) . . ?
C19 Li2 Ni2 44.42(18) . . ?
C19 Li2 Ni1 105.2(3) . . ?
C19 Li2 C7 144.9(4) . . ?
C7 Li2 Ni2 104.7(3) . . ?
C7 Li2 Ni1 44.39(18) . . ?
Ni1 Li1 Li5 56.8(2) . . ?
O1 Li1 Ni1 147.1(5) . . ?
O1 Li1 C7 112.1(4) . . ?
O1 Li1 C13 116.0(5) . . ?
O1 Li1 C1 109.3(4) . . ?
O1 Li1 Li5 156.0(5) . . ?
C7 Li1 Ni1 45.65(19) . . ?
C7 Li1 Li5 85.5(3) . . ?
C13 Li1 Ni1 46.29(19) . . ?
C13 Li1 C7 79.6(3) . . ?
C13 Li1 Li5 82.2(3) . . ?
C1 Li1 Ni1 103.4(4) . . ?
C1 Li1 C7 118.5(4) . . ?
C1 Li1 C13 118.8(4) . . ?
C1 Li1 Li5 46.7(3) . . ?
Ni1 Li3 Ni2 62.02(19) . . ?
C53 Li3 Ni2 45.8(2) . . ?
C53 Li3 Ni1 46.39(19) . . ?
C53 Li3 C13 81.9(3) . . ?
C53 Li3 C25 81.0(3) . . ?
O4 Li3 Ni2 147.8(4) . . ?
O4 Li3 Ni1 148.4(4) . . ?
O4 Li3 C53 151.8(5) . . ?
O4 Li3 C13 103.3(4) . . ?
O4 Li3 C25 103.8(4) . . ?
C13 Li3 Ni2 107.2(3) . . ?
C13 Li3 Ni1 45.40(18) . . ?
C13 Li3 C25 149.3(4) . . ?
C25 Li3 Ni2 44.13(18) . . ?
C25 Li3 Ni1 105.7(3) . . ?
Ni1 Li5 Li1 56.9(3) . . ?
C54 Li5 Ni1 45.55(18) . . ?
C54 Li5 Li1 99.1(4) . . ?
C53 Li5 Ni1 45.54(18) . . ?
C53 Li5 C54 34.33(18) . . ?
C53 Li5 Li1 99.6(4) . . ?
C58 Li5 Ni1 78.0(3) . . ?
C58 Li5 C54 61.2(3) . . ?
C58 Li5 C53 34.16(19) . . ?
C58 Li5 C55 71.8(3) . . ?
C58 Li5 Li1 123.5(4) . . ?
C55 Li5 Ni1 77.6(3) . . ?
C55 Li5 C54 33.85(19) . . ?
C55 Li5 C53 61.1(3) . . ?
C55 Li5 Li1 121.9(4) . . ?
C56 Li5 Ni1 105.8(3) . . ?
C56 Li5 C54 60.5(3) . . ?
C56 Li5 C53 71.7(3) . . ?
C56 Li5 C58 61.2(3) . . ?
C56 Li5 C55 33.6(2) . . ?
C56 Li5 Li1 155.4(5) . . ?
C1 Li5 Ni1 109.2(4) . . ?
C1 Li5 C54 144.8(5) . . ?
C1 Li5 C53 150.0(5) . . ?
C1 Li5 C58 148.6(5) . . ?
C1 Li5 C55 139.1(5) . . ?
C1 Li5 C56 138.2(5) . . ?
C1 Li5 C57 142.8(5) . . ?
C1 Li5 Li1 52.4(3) . . ?
C57 Li5 Ni1 105.9(3) . . ?
C57 Li5 C54 71.5(3) . . ?
C57 Li5 C53 60.7(3) . . ?
C57 Li5 C58 33.7(2) . . ?
C57 Li5 C55 61.0(3) . . ?
C57 Li5 C56 34.6(2) . . ?
C57 Li5 Li1 157.1(5) . . ?
Ni2 Li4 C24 67.3(2) . . ?
Ni2 Li4 Li6 56.1(2) . . ?
O3 Li4 Ni2 146.2(5) . . ?
O3 Li4 C19 115.9(5) . . ?
O3 Li4 C25 111.5(4) . . ?
O3 Li4 C24 112.0(4) . . ?
O3 Li4 C31 110.5(4) . . ?
O3 Li4 Li6 157.5(5) . . ?
C19 Li4 Ni2 45.90(18) . . ?
C19 Li4 C24 30.57(18) . . ?
C19 Li4 Li6 82.4(3) . . ?
C25 Li4 Ni2 46.27(19) . . ?
C25 Li4 C19 80.8(3) . . ?
C25 Li4 C24 109.7(3) . . ?
C25 Li4 Li6 83.1(4) . . ?
C24 Li4 Li6 76.6(3) . . ?
C31 Li4 Ni2 103.2(4) . . ?
C31 Li4 C19 118.0(4) . . ?
C31 Li4 C25 117.3(4) . . ?
C31 Li4 C24 94.8(4) . . ?
C31 Li4 Li6 47.1(3) . . ?
Ni2 Li6 Li4 56.7(3) . . ?
C54 Li6 Ni2 45.14(18) . . ?
C54 Li6 C53 34.12(18) . . ?
C54 Li6 Li4 98.8(4) . . ?
C53 Li6 Ni2 45.40(19) . . ?
C53 Li6 Li4 99.0(4) . . ?
C58 Li6 Ni2 77.6(3) . . ?
C58 Li6 C54 60.9(3) . . ?
C58 Li6 C53 33.8(2) . . ?
C58 Li6 C55 71.4(3) . . ?
C58 Li6 Li4 122.3(4) . . ?
C55 Li6 Ni2 77.2(3) . . ?
C55 Li6 C54 33.75(19) . . ?
C55 Li6 C53 60.6(3) . . ?
C55 Li6 Li4 122.3(4) . . ?
C56 Li6 Ni2 105.3(4) . . ?
C56 Li6 C54 60.4(3) . . ?
C56 Li6 C53 71.3(3) . . ?
C56 Li6 C58 61.0(3) . . ?
C56 Li6 C55 33.6(2) . . ?
C56 Li6 Li4 155.8(5) . . ?
C57 Li6 Ni2 105.5(4) . . ?
C57 Li6 C54 71.5(3) . . ?
C57 Li6 C53 60.4(3) . . ?
C57 Li6 C58 33.6(2) . . ?
C57 Li6 C55 61.0(3) . . ?
C57 Li6 C56 34.7(2) . . ?
C57 Li6 Li4 155.8(5) . . ?
C31 Li6 Ni2 108.2(4) . . ?
C31 Li6 C54 147.2(5) . . ?
C31 Li6 C53 146.0(5) . . ?
C31 Li6 C58 142.9(6) . . ?
C31 Li6 C55 145.5(6) . . ?
C31 Li6 C56 142.6(5) . . ?
C31 Li6 C57 141.3(5) . . ?
C31 Li6 Li4 51.5(3) . . ?
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
Ni2 Ni1 2.7118(9) . ?
Ni2 C54 1.926(5) . ?
Ni2 C53 1.938(5) . ?
Ni2 C19 1.940(5) . ?
Ni2 C25 1.944(5) . ?
Ni2 Li2 2.653(8) . ?
Ni2 Li3 2.652(9) . ?
Ni2 Li4 2.564(8) . ?
Ni2 Li6 2.546(9) . ?
Ni1 C54 1.945(4) . ?
Ni1 C53 1.938(4) . ?
Ni1 C7 1.945(5) . ?
Ni1 C13 1.955(5) . ?
Ni1 Li2 2.663(9) . ?
Ni1 Li1 2.560(8) . ?
Ni1 Li3 2.611(8) . ?
Ni1 Li5 2.556(9) . ?
O1 C37 1.443(7) . ?
O1 C39 1.423(7) . ?
O1 Li1 1.945(9) . ?
O3 C51 1.409(7) . ?
O3 C49 1.419(8) . ?
O3 Li4 1.907(9) . ?
O2 C41 1.404(8) . ?
O2 C43 1.485(7) . ?
O2 Li2 1.967(9) . ?
C54 C53 1.449(6) . ?
C54 C55 1.422(6) . ?
C54 Li2 2.211(9) . ?
C54 Li5 2.464(10) . ?
C54 Li6 2.468(10) . ?
C53 C58 1.426(6) . ?
C53 Li3 2.229(9) . ?
C53 Li5 2.446(10) . ?
C53 Li6 2.472(10) . ?
O4 C47 1.521(9) . ?
O4 C45 1.335(9) . ?
O4 Li3 1.964(9) . ?
C58 H58 0.97(5) . ?
C58 C57 1.385(6) . ?
C58 Li5 2.408(10) . ?
C58 Li6 2.424(11) . ?
C19 C24 1.406(6) . ?
C19 C20 1.402(7) . ?
C19 Li2 2.458(10) . ?
C19 Li4 2.396(9) . ?
C7 C12 1.412(7) . ?
C7 C8 1.396(6) . ?
C7 Li2 2.462(10) . ?
C7 Li1 2.447(10) . ?
C13 C18 1.398(7) . ?
C13 C14 1.391(7) . ?
C13 Li1 2.399(10) . ?
C13 Li3 2.439(9) . ?
C25 C30 1.415(7) . ?
C25 C26 1.408(7) . ?
C25 Li3 2.512(10) . ?
C25 Li4 2.362(10) . ?
C55 H55 0.97(5) . ?
C55 C56 1.389(7) . ?
C55 Li5 2.419(10) . ?
C55 Li6 2.430(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.368(7) . ?
C24 Li4 2.764(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.416(7) . ?
C56 Li5 2.379(10) . ?
C56 Li6 2.379(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.369(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.401(7) . ?
C6 C5 1.377(8) . ?
C1 C2 1.398(7) . ?
C1 Li1 2.245(11) . ?
C1 Li5 2.064(10) . ?
C57 H57 0.9500 . ?
C57 Li5 2.376(10) . ?
C57 Li6 2.370(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.489(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.348(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(8) . ?
C10 C9 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(8) . ?
C31 C32 1.367(8) . ?
C31 C36 1.407(8) . ?
C31 Li4 2.239(10) . ?
C31 Li6 2.094(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.357(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.376(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(8) . ?
C16 C15 1.347(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.373(8) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.373(8) . ?
C17 H17 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.471(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(9) . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.368(9) . ?
C3 H3 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.463(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.424(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.438(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.433(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.509(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.364(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.482(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35 H35 0.9500 . ?
C45 H45 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Li1 Li5 2.798(13) . ?
Li4 Li6 2.827(13) . ?
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
Ni2 C54 C53 Ni1 98.03(15) . . . . ?
Ni2 C54 C53 C58 -130.2(4) . . . . ?
Ni2 C54 C53 Li3 49.8(5) . . . . ?
Ni2 C54 C53 Li5 172.8(3) . . . . ?
Ni2 C54 C53 Li6 -74.2(3) . . . . ?
Ni2 C54 C55 C56 86.8(6) . . . . ?
Ni2 C54 C55 Li5 144.2(5) . . . . ?
Ni2 C54 C55 Li6 30.1(5) . . . . ?
Ni2 C53 C58 C57 -86.8(6) . . . . ?
Ni2 C53 C58 Li5 -144.5(5) . . . . ?
Ni2 C53 C58 Li6 -29.8(5) . . . . ?
Ni2 C19 C24 C23 179.1(4) . . . . ?
Ni2 C19 C24 Li4 -67.4(4) . . . . ?
Ni2 C19 C20 C21 -178.2(4) . . . . ?
Ni2 C25 C30 C29 -178.3(4) . . . . ?
Ni2 C25 C26 C27 178.4(4) . . . . ?
Ni1 C54 C53 Ni2 -98.03(15) . . . . ?
Ni1 C54 C53 C58 131.8(4) . . . . ?
Ni1 C54 C53 Li3 -48.2(4) . . . . ?
Ni1 C54 C53 Li5 74.8(2) . . . . ?
Ni1 C54 C53 Li6 -172.2(3) . . . . ?
Ni1 C54 C55 C56 -88.1(6) . . . . ?
Ni1 C54 C55 Li5 -30.6(5) . . . . ?
Ni1 C54 C55 Li6 -144.7(5) . . . . ?
Ni1 C53 C58 C57 88.0(6) . . . . ?
Ni1 C53 C58 Li5 30.3(5) . . . . ?
Ni1 C53 C58 Li6 145.0(5) . . . . ?
Ni1 C7 C12 C11 -176.0(4) . . . . ?
Ni1 C7 C8 C9 175.1(4) . . . . ?
Ni1 C13 C18 C17 175.0(4) . . . . ?
Ni1 C13 C14 C15 -174.3(4) . . . . ?
C54 C53 C58 C57 -0.3(7) . . . . ?
C54 C53 C58 Li5 -58.0(4) . . . . ?
C54 C53 C58 Li6 56.7(5) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C54 C55 C56 Li5 59.0(5) . . . . ?
C54 C55 C56 Li6 -58.3(5) . . . . ?
C53 C54 C55 C56 -1.2(7) . . . . ?
C53 C54 C55 Li5 56.2(4) . . . . ?
C53 C54 C55 Li6 -57.8(5) . . . . ?
C53 C58 C57 C56 -0.5(7) . . . . ?
C53 C58 C57 Li5 -58.9(5) . . . . ?
C53 C58 C57 Li6 58.9(5) . . . . ?
C19 C24 C23 C22 -1.1(8) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C7 C12 C11 C10 -0.1(9) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C13 C18 C17 C16 0.0(9) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C25 C30 C29 C28 0.4(8) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C55 C54 C53 Ni2 131.3(4) . . . . ?
C55 C54 C53 Ni1 -130.6(4) . . . . ?
C55 C54 C53 C58 1.1(7) . . . . ?
C55 C54 C53 Li3 -178.9(4) . . . . ?
C55 C54 C53 Li5 -55.8(4) . . . . ?
C55 C54 C53 Li6 57.1(4) . . . . ?
C55 C56 C57 C58 0.5(8) . . . . ?
C55 C56 C57 Li5 59.7(5) . . . . ?
C55 C56 C57 Li6 -60.1(5) . . . . ?
C24 C19 C20 C21 -0.8(7) . . . . ?
C24 C23 C22 C21 -0.5(9) . . . . ?
C20 C19 C24 C23 1.7(7) . . . . ?
C20 C19 C24 Li4 115.2(5) . . . . ?
C30 C25 C26 C27 -1.2(7) . . . . ?
C30 C29 C28 C27 -2.3(9) . . . . ?
C6 C1 C2 C3 1.3(8) . . . . ?
C6 C5 C4 C3 -0.7(9) . . . . ?
C1 C6 C5 C4 0.1(9) . . . . ?
C1 C2 C3 C4 -1.9(10) . . . . ?
C18 C13 C14 C15 3.1(8) . . . . ?
C37 O1 C39 C40 80.5(7) . . . . ?
C12 C7 C8 C9 -2.1(8) . . . . ?
C8 C7 C12 C11 1.3(8) . . . . ?
C23 C22 C21 C20 1.4(9) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
C31 C36 C35 C34 0.5(12) . . . . ?
C14 C13 C18 C17 -2.5(7) . . . . ?
C26 C25 C30 C29 1.3(7) . . . . ?
C26 C27 C28 C29 2.4(9) . . . . ?
C5 C6 C1 C2 -0.4(8) . . . . ?
C5 C6 C1 Li1 122.3(5) . . . . ?
C5 C6 C1 Li5 -147.1(5) . . . . ?
C5 C4 C3 C2 1.6(10) . . . . ?
C11 C10 C9 C8 -0.3(9) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C17 C16 C15 C14 -1.6(9) . . . . ?
C39 O1 C37 C38 87.1(7) . . . . ?
C32 C31 C36 C35 0.2(10) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C15 C16 C17 C18 2.2(9) . . . . ?
C51 O3 C49 C50 58.3(9) . . . . ?
C41 O2 C43 C44 -80.4(8) . . . . ?
C33 C34 C35 C36 -0.5(13) . . . . ?
C36 C31 C32 C33 -0.9(10) . . . . ?
C43 O2 C41 C42 -179.4(6) . . . . ?
C47 O4 C45 C46 -175.6(6) . . . . ?
C49 O3 C51 C52 65.2(9) . . . . ?
C45 O4 C47 C48 -177.0(6) . . . . ?
Li2 O2 C41 C42 -13.3(10) . . . . ?
Li2 O2 C43 C44 112.1(7) . . . . ?
Li2 C54 C53 Ni2 -49.5(5) . . . . ?
Li2 C54 C53 Ni1 48.5(5) . . . . ?
Li2 C54 C53 C58 -179.7(5) . . . . ?
Li2 C54 C53 Li3 0.3(8) . . . . ?
Li2 C54 C53 Li5 123.3(5) . . . . ?
Li2 C54 C53 Li6 -123.7(6) . . . . ?
Li2 C54 C55 C56 179.4(4) . . . . ?
Li2 C54 C55 Li5 -123.1(4) . . . . ?
Li2 C54 C55 Li6 122.8(4) . . . . ?
Li2 C19 C24 C23 106.1(5) . . . . ?
Li2 C19 C24 Li4 -140.4(4) . . . . ?
Li2 C19 C20 C21 -101.3(6) . . . . ?
Li2 C7 C12 C11 100.8(6) . . . . ?
Li2 C7 C8 C9 -115.0(5) . . . . ?
Li1 O1 C37 C38 -83.0(7) . . . . ?
Li1 O1 C39 C40 -109.7(7) . . . . ?
Li1 C7 C12 C11 -97.9(6) . . . . ?
Li1 C7 C8 C9 108.7(6) . . . . ?
Li1 C13 C18 C17 -117.0(6) . . . . ?
Li1 C13 C14 C15 104.0(6) . . . . ?
Li1 C1 C2 C3 -119.0(6) . . . . ?
Li3 C53 C58 C57 179.7(4) . . . . ?
Li3 C53 C58 Li5 122.0(4) . . . . ?
Li3 C53 C58 Li6 -123.2(4) . . . . ?
Li3 O4 C47 C48 3.8(9) . . . . ?
Li3 O4 C45 C46 3.3(10) . . . . ?
Li3 C13 C18 C17 103.1(6) . . . . ?
Li3 C13 C14 C15 -98.0(6) . . . . ?
Li3 C25 C30 C29 -112.3(5) . . . . ?
Li3 C25 C26 C27 95.5(6) . . . . ?
Li5 C54 C53 Ni2 -172.8(3) . . . . ?
Li5 C54 C53 Ni1 -74.8(2) . . . . ?
Li5 C54 C53 C58 57.0(4) . . . . ?
Li5 C54 C53 Li3 -123.0(5) . . . . ?
Li5 C54 C53 Li6 113.0(3) . . . . ?
Li5 C54 C55 C56 -57.4(5) . . . . ?
Li5 C54 C55 Li6 -114.1(4) . . . . ?
Li5 C53 C58 C57 57.7(5) . . . . ?
Li5 C53 C58 Li6 114.7(4) . . . . ?
Li5 C58 C57 C56 58.4(5) . . . . ?
Li5 C58 C57 Li6 117.8(4) . . . . ?
Li5 C55 C56 C57 -58.6(5) . . . . ?
Li5 C55 C56 Li6 -117.2(4) . . . . ?
Li5 C56 C57 C58 -59.2(5) . . . . ?
Li5 C56 C57 Li6 -119.8(3) . . . . ?
Li5 C1 C2 C3 151.6(6) . . . . ?
Li4 O3 C51 C52 -101.2(8) . . . . ?
Li4 O3 C49 C50 -135.5(7) . . . . ?
Li4 C19 C24 C23 -113.5(5) . . . . ?
Li4 C19 C20 C21 99.2(6) . . . . ?
Li4 C25 C30 C29 107.5(5) . . . . ?
Li4 C25 C26 C27 -105.2(6) . . . . ?
Li4 C24 C23 C22 -75.7(7) . . . . ?
Li4 C31 C32 C33 -118.0(7) . . . . ?
Li4 C31 C36 C35 113.7(7) . . . . ?
Li6 C54 C53 Ni2 74.2(3) . . . . ?
Li6 C54 C53 Ni1 172.2(3) . . . . ?
Li6 C54 C53 C58 -56.0(5) . . . . ?
Li6 C54 C53 Li3 124.0(5) . . . . ?
Li6 C54 C53 Li5 -113.0(3) . . . . ?
Li6 C54 C55 C56 56.6(5) . . . . ?
Li6 C54 C55 Li5 114.1(4) . . . . ?
Li6 C53 C58 C57 -57.0(5) . . . . ?
Li6 C53 C58 Li5 -114.7(4) . . . . ?
Li6 C58 C57 C56 -59.5(5) . . . . ?
Li6 C58 C57 Li5 -117.8(4) . . . . ?
Li6 C55 C56 C57 58.7(5) . . . . ?
Li6 C55 C56 Li5 117.2(4) . . . . ?
Li6 C56 C57 C58 60.6(5) . . . . ?
Li6 C56 C57 Li5 119.8(3) . . . . ?
Li6 C31 C32 C33 154.5(6) . . . . ?
Li6 C31 C36 C35 -155.2(7) . . . . ?
