#------------------------------------------------------------------------------
#$Date: 2022-04-12 01:18:21 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566776.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_1566776
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         'C56 H71.75 Li5 Ni2 O5'
_chemical_formula_sum            'C56 H71.75 Li5 Ni2 O5'
_chemical_formula_weight         977
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     dual
_audit_creation_date             2021-08-31T10:20:59-00:00
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7134(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.24036(9)
_cell_length_b                   14.66026(7)
_cell_length_c                   22.76116(11)
_cell_measurement_reflns_used    59812
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      79.479
_cell_measurement_theta_min      3.602
_cell_volume                     5306.30(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  -1.00   0.50    1.00    --  -23.00 110.00  69.00  122
  2  ω     23.00  88.00   0.50    1.00    --   47.95-110.00 -25.00  130
  3  ω     42.00 108.00   0.50    9.00    --  113.25-110.00 -25.00  132
  4  ω    -70.00 -12.00   0.50    1.00    --  -23.00 125.00-150.00  116
  5  ω    -70.00 -12.00   0.50    1.00    --  -23.00 125.00 -60.00  116
  6  ω    -39.00  50.00   0.50    1.00    --  -23.00  61.00  90.00  178
  7  ω    -70.00 -12.00   0.50    1.00    --  -23.00 125.00-120.00  116
  8  ω    -95.00 -10.00   0.50    1.00    --  -23.00 -45.00 -60.00  170
  9  ω     -1.00  81.00   0.50    1.00    --   47.95 -99.00-150.00  164
 10  ω    -23.00  63.00   0.50    1.00    --   47.95 -57.00-150.00  172
 11  ω     33.00 119.00   0.50    1.00    --   47.95  57.00-180.00  172
 12  ω    -26.00  23.00   0.50    1.00    --   47.95 -19.00-120.00   98
 13  ω    -26.00  23.00   0.50    1.00    --   47.95 -19.00 -60.00   98
 14  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 -90.00  128
 15  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 120.00  128
 16  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00   0.00  128
 17  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00  30.00  128
 18  ω     97.00 177.00   0.50    9.00    --  113.25  61.00-180.00  160
 19  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00   0.00   52
 20  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00  90.00  128
 21  ω     42.00 108.00   0.50    9.00    --  113.25-106.00-145.13  132
 22  ω     91.00 177.00   0.50    9.00    --  113.25  76.00 137.61  172
 23  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00  60.00   52
 24  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 -60.00  128
 25  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00-150.00  120
 26  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00  60.00  120
 27  ω     97.00 177.00   0.50    9.00    --  113.25  61.00 -90.00  160
 28  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00 -60.00   52
 29  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00 120.00  120
 30  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00  30.00  120
 31  ω    100.00 177.00   0.50    9.00    --  113.25  15.00 150.00  154
 32  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00 -90.00   52
 33  ω    100.00 177.00   0.50    9.00    --  113.25  15.00-150.00  154
 34  ω    101.00 177.00   0.50    9.00    --  113.25  30.00  90.00  152
 35  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 -30.00  128
 36  ω    100.00 177.00   0.50    9.00    --  113.25  15.00   0.00  154
 37  ω     92.00 177.00   0.50    9.00    --  113.25  73.00 113.04  170
 38  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00  60.00  128
 39  ω     97.00 177.00   0.50    9.00    --  113.25  61.00  30.00  160
 40  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 150.00  128
 41  ω    101.00 177.00   0.50    9.00    --  113.25  45.00-150.00  152
 42  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00-150.00  128
 43  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00  90.00   52
 44  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00-120.00  128
 45  ω    101.00 177.00   0.50    9.00    --  113.25  45.00 -30.00  152
 46  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00 -30.00   52
 47  ω    100.00 177.00   0.50    9.00    --  113.25  15.00  60.00  154
 48  ω    106.00 177.00   0.50    9.00    --  113.25  96.00  48.26  142
 49  ω    101.00 177.00   0.50    9.00    --  113.25  30.00-120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0410487
_diffrn_orient_matrix_UB_12      -0.0950374
_diffrn_orient_matrix_UB_13      -0.0022704
_diffrn_orient_matrix_UB_21      0.0817441
_diffrn_orient_matrix_UB_22      -0.0390682
_diffrn_orient_matrix_UB_23      0.0380769
_diffrn_orient_matrix_UB_31      -0.0319243
_diffrn_orient_matrix_UB_32      0.0220007
_diffrn_orient_matrix_UB_33      0.0576562
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102036
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.137
_diffrn_reflns_theta_min         2.779
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.52292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       plate
_exptl_crystal_F_000             2075
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9893
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²+2.4308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0
_reflns_number_gt                9013
_reflns_number_total             9893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01244h5.cif
_cod_data_source_block           21EH168_AMB-609
_cod_database_code               1566776
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.919
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.225
_oxdiff_exptl_absorpt_empirical_full_min 0.676
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Rigid bond restraints
 O1, C39A, C39, C38, C37
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1, C40, C40A, C37A, C38A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C22, C23, C21, C20, C19, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2A, C44A, C43, C41A, C42A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C42, O2, C41, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        3. Uiso/Uaniso restraints and constraints
Uanis(C39A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        4. Others
 Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47C)=
 Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(O3A)=1-FVAR(1)
 Sof(O3)=Sof(H45A)=Sof(H45B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=Sof(H42E)=Sof(O2A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(2)
 Sof(O2)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H43D)=Sof(H43E)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2)
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56A)=
 Sof(H56C)=Sof(H56D)=Sof(H56E)=Sof(C55A)=Sof(H55C)=Sof(H55D)=1-FVAR(3)
 Sof(H53A)=Sof(H53B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C54)=Sof(H54D)=Sof(H54E)=FVAR(3)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C38A)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(H40E)=1-FVAR(4)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C37)=Sof(H37C)=Sof(H37D)=Sof(C38)=Sof(H38D)=
 Sof(H38E)=Sof(C39A)=Sof(H39C)=Sof(H39D)=FVAR(4)
        5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C52(H52A,H52B), C51(H51A,H51B), C50(H50A,H50B), C53(H53C,
 H53D), C53(H53A,H53B), C45(H45A,H45B), C45(H45C,H45D), C48(H48A,H48B),
 C44(H44A,H44B), C43(H43D,H43E), C56(H56A,H56B), C47(H47A,H47B), C42(H42A,H42B),
  C37A(H37A,H37B), C46(H46A,H46B), C40(H40A,H40B), C41(H41A,H41B), C55(H55A,
 H55B), C41A(H41C,H41D), C39(H39A,H39B), C37(H37C,H37D), C54(H54D,H54E),
 C46A(H46C,H46D), C47A(H47C,H47D), C48A(H48C,H48D), C38(H38D,H38E), C44A(H44C,
 H44D), C55A(H55C,H55D), C39A(H39C,H39D)
        5.b Me refined with riding coordinates:
 C43(H43A,H43B,H43C)
        5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C30(H30), C26(H26), C36(H36), C32(H32), C4(H4), C5(H5),
 C24(H24), C20(H20), C35(H35), C27(H27), C34(H34), C29(H29), C33(H33), C14(H14),
  C28(H28), C12(H12), C23(H23), C8(H8), C22(H22), C21(H21), C18(H18), C15(H15),
 C9(H9), C16(H16), C11(H11), C10(H10), C17(H17)
        5.d Idealised Me refined as rotating group:
 C54A(H54A,H54B,H54C), C56A(H56C,H56D,H56E), C38A(H38A,H38B,H38C), C42A(H42C,
 H42D,H42E), C40A(H40C,H40D,H40E)
;
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_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 0.26209(2) 0.42110(2) 0.34917(2) 0.03395(10) Uani 1 1 d . . . . .
Ni2 Ni 0.23957(2) 0.60321(2) 0.32619(2) 0.03322(10) Uani 1 1 d . . . . .
O4 O 0.15225(9) 0.87417(10) 0.27580(7) 0.0501(3) Uani 1 1 d . . . . .
O5 O 0.18844(10) 0.45756(11) 0.15711(6) 0.0535(3) Uani 1 1 d . . . . .
O3 O 0.3390(6) 0.8236(7) 0.3138(4) 0.059(2) Uani 0.751(12) 1 d . . P A 1
O1 O 0.29027(12) 0.13808(12) 0.38838(9) 0.0690(4) Uani 1 1 d . U . . .
C2 C 0.32634(11) 0.51571(11) 0.31755(8) 0.0350(3) Uani 1 1 d . . . . .
C19 C 0.17820(11) 0.67562(12) 0.37536(8) 0.0367(3) Uani 1 1 d . U . . .
C25 C 0.19402(12) 0.64580(12) 0.24418(8) 0.0376(4) Uani 1 1 d . . . . .
C1 C 0.32436(11) 0.53088(12) 0.37956(8) 0.0360(4) Uani 1 1 d . . . . .
C31 C 0.23448(11) 0.32815(12) 0.28570(8) 0.0373(4) Uani 1 1 d . . . . .
O2 O 0.2317(4) 0.5635(4) 0.50776(19) 0.0643(10) Uani 0.593(5) 1 d . U P B 1
C3 C 0.40496(12) 0.52104(12) 0.29851(8) 0.0401(4) Uani 1 1 d . . . . .
H3 H 0.407092 0.51214 0.257504 0.048 Uiso 1 1 calc R U . . .
C6 C 0.40093(12) 0.54867(13) 0.42144(9) 0.0436(4) Uani 1 1 d . . . . .
H6 H 0.400282 0.557842 0.462658 0.052 Uiso 1 1 calc R U . . .
C13 C 0.22441(13) 0.36629(13) 0.41813(8) 0.0418(4) Uani 1 1 d . U . . .
C30 C 0.24570(14) 0.66769(14) 0.20321(9) 0.0474(4) Uani 1 1 d . . . . .
H30 H 0.304802 0.660769 0.215937 0.057 Uiso 1 1 calc R U . . .
C26 C 0.10725(12) 0.65889(13) 0.22118(8) 0.0413(4) Uani 1 1 d . . . . .
H26 H 0.068881 0.645968 0.246512 0.05 Uiso 1 1 calc R U . . .
C36 C 0.15478(12) 0.28679(13) 0.26933(9) 0.0441(4) Uani 1 1 d . . . . .
H36 H 0.111804 0.305981 0.289326 0.053 Uiso 1 1 calc R U . . .
C32 C 0.29365(13) 0.29315(15) 0.25395(9) 0.0480(4) Uani 1 1 d . . . . .
H32 H 0.348839 0.317957 0.262174 0.058 Uiso 1 1 calc R U . . .
C4 C 0.47817(12) 0.53930(14) 0.34033(10) 0.0475(4) Uani 1 1 d . . . . .
H4 H 0.530286 0.542986 0.327609 0.057 Uiso 1 1 calc R U . . .
C5 C 0.47610(13) 0.55249(14) 0.40167(10) 0.0494(5) Uani 1 1 d . . . . .
H5 H 0.526952 0.564114 0.429626 0.059 Uiso 1 1 calc R U . . .
C24 C 0.20909(15) 0.74836(14) 0.41390(9) 0.0503(4) Uani 1 1 d . U . . .
H24 H 0.266112 0.76614 0.417261 0.06 Uiso 1 1 calc R U . . .
C20 C 0.09287(13) 0.65604(18) 0.37456(9) 0.0536(5) Uani 1 1 d . U . . .
H20 H 0.066854 0.608396 0.34911 0.064 Uiso 1 1 calc R U . . .
C35 C 0.13538(14) 0.21972(15) 0.22575(10) 0.0530(5) Uani 1 1 d . . . . .
H35 H 0.079847 0.196025 0.215838 0.064 Uiso 1 1 calc R U . . .
C27 C 0.07524(15) 0.68979(15) 0.16320(9) 0.0535(5) Uani 1 1 d . . . . .
H27 H 0.016291 0.697003 0.149753 0.064 Uiso 1 1 calc R U . . .
C34 C 0.19585(16) 0.18729(15) 0.19681(10) 0.0579(6) Uani 1 1 d . . . . .
H34 H 0.183099 0.140471 0.167514 0.07 Uiso 1 1 calc R U . . .
C7 C 0.45773(13) 0.27413(14) 0.39425(10) 0.0500(5) Uani 1 1 d . . . . .
C29 C 0.21473(17) 0.69878(16) 0.14532(10) 0.0581(6) Uani 1 1 d . . . . .
H29 H 0.252393 0.712346 0.119578 0.07 Uiso 1 1 calc R U . . .
C33 C 0.27550(16) 0.22425(17) 0.21126(10) 0.0600(6) Uani 1 1 d . . . . .
H33 H 0.31828 0.202506 0.19191 0.072 Uiso 1 1 calc R U . . .
C49 C 0.15849(15) 0.92165(15) 0.22120(11) 0.0544(5) Uani 1 1 d . . . . .
H49A H 0.181973 0.880895 0.194045 0.065 Uiso 1 1 calc R U . . .
H49B H 0.195496 0.97563 0.230363 0.065 Uiso 1 1 calc R U . . .
C14 C 0.27722(16) 0.34197(17) 0.47211(10) 0.0587(5) Uani 1 1 d . U . . .
H14 H 0.335532 0.355196 0.477397 0.07 Uiso 1 1 calc R U . . .
C52 C 0.06716(14) 0.88035(17) 0.28518(12) 0.0595(6) Uani 1 1 d . . . . .
H52A H 0.066664 0.89291 0.327839 0.071 Uiso 1 1 calc R U . . .
H52B H 0.036099 0.822994 0.273173 0.071 Uiso 1 1 calc R U . . .
C28 C 0.12922(18) 0.71000(16) 0.12513(9) 0.0615(6) Uani 1 1 d . . . . .
H28 H 0.10771 0.731345 0.085585 0.074 Uiso 1 1 calc R U . . .
C12 C 0.50048(16) 0.26173(19) 0.45326(12) 0.0670(6) Uani 1 1 d . . . . .
H12 H 0.484218 0.297776 0.483679 0.08 Uiso 1 1 calc R U . . .
C23 C 0.1597(2) 0.79584(17) 0.44758(11) 0.0672(5) Uani 1 1 d . U . . .
H23 H 0.183378 0.845331 0.472283 0.081 Uiso 1 1 calc R U . . .
C51 C 0.02848(15) 0.95904(16) 0.24563(13) 0.0620(6) Uani 1 1 d . . . . .
H51A H -0.033284 0.952268 0.233439 0.074 Uiso 1 1 calc R U . . .
H51B H 0.041592 1.01835 0.266196 0.074 Uiso 1 1 calc R U . . .
C8 C 0.48748(15) 0.21764(17) 0.35331(11) 0.0601(6) Uani 1 1 d . . . . .
H8 H 0.461621 0.222548 0.312077 0.072 Uiso 1 1 calc R U . . .
C50 C 0.07047(16) 0.95045(17) 0.19242(12) 0.0620(6) Uani 1 1 d . . . . .
H50A H 0.042372 0.903794 0.163781 0.074 Uiso 1 1 calc R U . . .
H50B H 0.07049 1.009419 0.171225 0.074 Uiso 1 1 calc R U . . .
C22 C 0.07769(19) 0.7716(2) 0.44522(11) 0.0757(6) Uani 1 1 d . U . . .
H22 H 0.044575 0.802778 0.468744 0.091 Uiso 1 1 calc R U . . .
C21 C 0.04483(15) 0.7023(3) 0.40878(11) 0.0761(7) Uani 1 1 d . U . . .
H21 H -0.012106 0.685089 0.40654 0.091 Uiso 1 1 calc R U . . .
C18 C 0.13915(16) 0.3468(2) 0.41666(11) 0.0719(7) Uani 1 1 d . U . . .
H18 H 0.099245 0.362505 0.381521 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2478(2) 0.2986(2) 0.51921(12) 0.0807(7) Uani 1 1 d . U . . .
H15 H 0.286554 0.281203 0.554544 0.097 Uiso 1 1 calc R U . . .
C53 C 0.10308(18) 0.4368(2) 0.13099(11) 0.0709(7) Uani 1 1 d . . . . .
H53C H 0.070159 0.44917 0.162261 0.085 Uiso 0.532(7) 1 calc R U P C 2
H53D H 0.100569 0.370069 0.124139 0.085 Uiso 0.532(7) 1 calc R U P C 2
H53A H 0.062598 0.475669 0.146678 0.085 Uiso 0.468(7) 1 calc R U P C 1
H53B H 0.089325 0.371556 0.134835 0.085 Uiso 0.468(7) 1 calc R U P C 1
C9 C 0.55179(19) 0.1556(2) 0.36916(14) 0.0790(8) Uani 1 1 d . . . . .
H9 H 0.568823 0.119069 0.339257 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1640(2) 0.2812(2) 0.51447(14) 0.0823(7) Uani 1 1 d . U . . .
H16 H 0.144079 0.252456 0.546315 0.099 Uiso 1 1 calc R U . . .
C11 C 0.56552(19) 0.1996(3) 0.47010(14) 0.0900(10) Uani 1 1 d . . . . .
H11 H 0.592418 0.193917 0.511086 0.108 Uiso 1 1 calc R U . . .
C10 C 0.5908(2) 0.1466(3) 0.42750(16) 0.0918(10) Uani 1 1 d . . . . .
H10 H 0.635227 0.103856 0.438694 0.11 Uiso 1 1 calc R U . . .
C45 C 0.40752(16) 0.7669(2) 0.34485(15) 0.0737(7) Uani 1 1 d . . . . .
H45A H 0.424201 0.785442 0.387428 0.088 Uiso 0.751(12) 1 calc R U P A 1
H45B H 0.390392 0.70197 0.343205 0.088 Uiso 0.751(12) 1 calc R U P A 1
H45C H 0.412597 0.711158 0.321271 0.088 Uiso 0.249(12) 1 calc R U P A 2
H45D H 0.397553 0.747226 0.38443 0.088 Uiso 0.249(12) 1 calc R U P A 2
C17 C 0.1099(2) 0.3058(3) 0.46356(14) 0.0887(9) Uani 1 1 d . U . . .
H17 H 0.051367 0.295001 0.459834 0.106 Uiso 1 1 calc R U . . .
C48 C 0.3705(3) 0.8781(4) 0.2724(3) 0.0785(15) Uani 0.751(12) 1 d . . P A 1
H48A H 0.352062 0.942061 0.274895 0.094 Uiso 0.751(12) 1 calc R U P A 1
H48B H 0.349249 0.855737 0.231044 0.094 Uiso 0.751(12) 1 calc R U P A 1
C44 C 0.2854(5) 0.6344(6) 0.5385(3) 0.0689(13) Uani 0.593(5) 1 d . U P B 1
H44A H 0.252229 0.688359 0.545813 0.083 Uiso 0.593(5) 1 calc R U P B 1
H44B H 0.327937 0.653235 0.515395 0.083 Uiso 0.593(5) 1 calc R U P B 1
C43 C 0.3254(2) 0.5899(3) 0.59578(17) 0.1001(10) Uani 1 1 d . U . . .
H43D H 0.384407 0.574148 0.594759 0.12 Uiso 0.593(5) 1 calc R U P B 1
H43E H 0.325845 0.632605 0.629515 0.12 Uiso 0.593(5) 1 calc R U P B 1
H43A H 0.36184 0.643458 0.604962 0.15 Uiso 0.407(5) 1 calc R U P B -2
H43B H 0.297256 0.578001 0.629221 0.15 Uiso 0.407(5) 1 calc R U P B -2
H43C H 0.359458 0.536797 0.589749 0.15 Uiso 0.407(5) 1 calc R U P B -2
C56 C 0.2500(9) 0.4589(8) 0.1240(6) 0.087(3) Uani 0.468(7) 1 d . . P C 1
H56A H 0.28008 0.399851 0.126151 0.104 Uiso 0.468(7) 1 calc R U P C 1
H56B H 0.29109 0.508446 0.137049 0.104 Uiso 0.468(7) 1 calc R U P C 1
C47 C 0.4626(3) 0.8725(4) 0.2874(4) 0.0953(19) Uani 0.751(12) 1 d . U P A 1
H47A H 0.486785 0.920255 0.316604 0.114 Uiso 0.751(12) 1 calc R U P A 1
H47B H 0.487072 0.87804 0.251148 0.114 Uiso 0.751(12) 1 calc R U P A 1
C42 C 0.2832(4) 0.5140(4) 0.6043(2) 0.0796(12) Uani 0.593(5) 1 d . U P B 1
H42A H 0.269441 0.513578 0.644755 0.096 Uiso 0.593(5) 1 calc R U P B 1
H42B H 0.316362 0.458714 0.599676 0.096 Uiso 0.593(5) 1 calc R U P B 1
C37A C 0.2225(6) 0.0848(5) 0.3613(4) 0.0794(15) Uani 0.436(6) 1 d . U P D 2
H37A H 0.243006 0.022575 0.355491 0.095 Uiso 0.436(6) 1 calc R U P D 2
H37B H 0.199001 0.110374 0.32113 0.095 Uiso 0.436(6) 1 calc R U P D 2
C46 C 0.4765(3) 0.7802(4) 0.3142(4) 0.097(2) Uani 0.751(12) 1 d . . P A 1
H46A H 0.475535 0.733457 0.282624 0.117 Uiso 0.751(12) 1 calc R U P A 1
H46B H 0.531253 0.776954 0.342735 0.117 Uiso 0.751(12) 1 calc R U P A 1
C40 C 0.3373(8) 0.0875(7) 0.4461(4) 0.0915(18) Uani 0.436(6) 1 d . U P D 2
H40A H 0.373428 0.131259 0.472824 0.11 Uiso 0.436(6) 1 calc R U P D 2
H40B H 0.295902 0.062039 0.468077 0.11 Uiso 0.436(6) 1 calc R U P D 2
Li5 Li 0.2232(2) 0.4837(2) 0.24207(14) 0.0458(7) Uani 1 1 d . . . . .
C54A C 0.0575(5) 0.4780(4) 0.0767(3) 0.0710(16) Uani 0.532(7) 1 d . . P C 2
H54A H 0.071663 0.542987 0.07641 0.107 Uiso 0.532(7) 1 calc R U P C 2
H54B H -0.00301 0.47117 0.074647 0.107 Uiso 0.532(7) 1 calc R U P C 2
H54C H 0.072896 0.447993 0.04196 0.107 Uiso 0.532(7) 1 calc R U P C 2
Li4 Li 0.2248(2) 0.7729(2) 0.30464(16) 0.0447(7) Uani 1 1 d . . . . .
Li2 Li 0.3185(2) 0.2618(2) 0.37466(17) 0.0508(8) Uani 1 1 d . . . . .
Li3 Li 0.2183(2) 0.5311(2) 0.42603(14) 0.0486(8) Uani 1 1 d . . . . .
C41 C 0.2037(3) 0.5186(4) 0.5556(2) 0.0747(12) Uani 0.593(5) 1 d . U P B 1
H41A H 0.182001 0.456862 0.543594 0.09 Uiso 0.593(5) 1 calc R U P B 1
H41B H 0.159188 0.554233 0.569203 0.09 Uiso 0.593(5) 1 calc R U P B 1
Li1 Li 0.4222(2) 0.4104(2) 0.37477(18) 0.0504(8) Uani 1 1 d . . . . .
C56A C 0.3228(4) 0.4352(5) 0.1322(3) 0.084(2) Uani 0.532(7) 1 d . . P C 2
H56C H 0.351737 0.41054 0.101827 0.126 Uiso 0.532(7) 1 calc R U P C 2
H56D H 0.344859 0.406056 0.170917 0.126 Uiso 0.532(7) 1 calc R U P C 2
H56E H 0.332289 0.501188 0.135752 0.126 Uiso 0.532(7) 1 calc R U P C 2
C55 C 0.1997(5) 0.4760(5) 0.0630(2) 0.090(3) Uani 0.468(7) 1 d . . P C 1
H55A H 0.209742 0.538846 0.050145 0.108 Uiso 0.468(7) 1 calc R U P C 1
H55B H 0.216456 0.432858 0.034049 0.108 Uiso 0.468(7) 1 calc R U P C 1
C41A C 0.1314(5) 0.5382(6) 0.5366(3) 0.084(2) Uani 0.407(5) 1 d . U P B -2
H41C H 0.121821 0.59316 0.559645 0.101 Uiso 0.407(5) 1 calc R U P B -2
H41D H 0.149807 0.488604 0.565845 0.101 Uiso 0.407(5) 1 calc R U P B -2
C38A C 0.1527(6) 0.0782(8) 0.3961(7) 0.138(3) Uani 0.436(6) 1 d . U P D 2
H38A H 0.11914 0.023375 0.383643 0.207 Uiso 0.436(6) 1 calc R U P D 2
H38B H 0.116656 0.132248 0.388089 0.207 Uiso 0.436(6) 1 calc R U P D 2
H38C H 0.177046 0.074646 0.439108 0.207 Uiso 0.436(6) 1 calc R U P D 2
C39 C 0.2914(6) 0.0003(5) 0.4298(5) 0.135(2) Uani 0.564(6) 1 d . U P D 1
H39A H 0.303832 -0.051308 0.404952 0.162 Uiso 0.564(6) 1 calc R U P D 1
H39B H 0.302776 -0.019052 0.472329 0.162 Uiso 0.564(6) 1 calc R U P D 1
C37 C 0.2013(4) 0.1145(5) 0.3823(5) 0.101(2) Uani 0.564(6) 1 d . U P D 1
H37C H 0.171693 0.160199 0.402457 0.122 Uiso 0.564(6) 1 calc R U P D 1
H37D H 0.173049 0.110278 0.339538 0.122 Uiso 0.564(6) 1 calc R U P D 1
C42A C 0.0508(5) 0.5115(6) 0.4977(4) 0.090(2) Uani 0.407(5) 1 d . U P B -2
H42C H 0.03109 0.560698 0.469188 0.135 Uiso 0.407(5) 1 calc R U P B -2
H42D H 0.009044 0.500242 0.522474 0.135 Uiso 0.407(5) 1 calc R U P B -2
H42E H 0.058905 0.455862 0.475725 0.135 Uiso 0.407(5) 1 calc R U P B -2
C40A C 0.3913(10) 0.0108(8) 0.4289(8) 0.187(5) Uani 0.436(6) 1 d . U P D 2
H40C H 0.377148 0.001516 0.385324 0.281 Uiso 0.436(6) 1 calc R U P D 2
H40D H 0.380529 -0.045556 0.449206 0.281 Uiso 0.436(6) 1 calc R U P D 2
H40E H 0.450843 0.027104 0.440953 0.281 Uiso 0.436(6) 1 calc R U P D 2
C54 C 0.1111(7) 0.4640(5) 0.0641(3) 0.081(2) Uani 0.468(7) 1 d . . P C 1
H54D H 0.086725 0.415281 0.03574 0.097 Uiso 0.468(7) 1 calc R U P C 1
H54E H 0.080048 0.521246 0.05195 0.097 Uiso 0.468(7) 1 calc R U P C 1
C46A C 0.4848(8) 0.8144(12) 0.3539(9) 0.085(5) Uani 0.249(12) 1 d . . P A 2
H46C H 0.527035 0.780253 0.336767 0.101 Uiso 0.249(12) 1 calc R U P A 2
H46D H 0.507258 0.82514 0.397079 0.101 Uiso 0.249(12) 1 calc R U P A 2
C47A C 0.4624(14) 0.9019(16) 0.3214(13) 0.118(7) Uani 0.249(12) 1 d . U P A 2
H47C H 0.489193 0.904618 0.28603 0.142 Uiso 0.249(12) 1 calc R U P A 2
H47D H 0.483951 0.953613 0.348118 0.142 Uiso 0.249(12) 1 calc R U P A 2
C48A C 0.3686(12) 0.9102(14) 0.3013(12) 0.098(6) Uani 0.249(12) 1 d . U P A 2
H48C H 0.352701 0.923547 0.257835 0.118 Uiso 0.249(12) 1 calc R U P A 2
H48D H 0.345811 0.9585 0.323887 0.118 Uiso 0.249(12) 1 calc R U P A 2
O3A O 0.3377(19) 0.816(2) 0.3157(9) 0.047(5) Uani 0.249(12) 1 d . U P A 2
C38 C 0.2037(6) 0.0289(6) 0.4107(5) 0.137(2) Uani 0.564(6) 1 d . U P D 1
H38D H 0.172345 -0.016553 0.382647 0.165 Uiso 0.564(6) 1 calc R U P D 1
H38E H 0.176855 0.033242 0.446016 0.165 Uiso 0.564(6) 1 calc R U P D 1
O2A O 0.1952(4) 0.5564(7) 0.5071(3) 0.0654(14) Uani 0.407(5) 1 d . U P B -2
C44A C 0.2573(8) 0.6082(9) 0.5368(6) 0.082(2) Uani 0.407(5) 1 d . U P B -2
H44C H 0.229197 0.665196 0.545264 0.099 Uiso 0.407(5) 1 calc R U P B -2
H44D H 0.2905 0.624587 0.506361 0.099 Uiso 0.407(5) 1 calc R U P B -2
C55A C 0.2351(6) 0.4176(8) 0.1148(5) 0.083(3) Uani 0.532(7) 1 d . . P C 2
H55C H 0.225503 0.350913 0.112662 0.099 Uiso 0.532(7) 1 calc R U P C 2
H55D H 0.213758 0.443306 0.074329 0.099 Uiso 0.532(7) 1 calc R U P C 2
C39A C 0.3430(6) 0.0795(6) 0.4220(5) 0.1085(19) Uani 0.564(6) 1 d . U P D 1
H39C H 0.368055 0.107028 0.46125 0.13 Uiso 0.564(6) 1 calc R U P D 1
H39D H 0.388791 0.061878 0.401425 0.13 Uiso 0.564(6) 1 calc R U P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0833
1 1 -1 0.0413
-1 -1 1 0.0578
0 1 1 0.126
0 -1 -1 0.1168
0 1 0 0.0963
0 1 -1 0.0444
0 -1 1 0.0426
-1 1 1 0.0967
1 -1 -1 0.1019
-1 1 -1 0.0425
-1 1 0 0.0696
0 0 -1 0.0998
0 0 1 0.1142
1 0 1 0.0547
-1 0 -1 0.0735
-1 0 0 0.0432
1 0 0 0.0274
-1 0 1 0.0814
1 0 -1 0.0748
2 -5 -12 0.1123
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 Ni1 Ni2 45.40(5) . . ?
C2 Ni1 C31 106.22(7) . . ?
C2 Ni1 C13 149.02(8) . . ?
C2 Ni1 Li5 56.16(9) . . ?
C2 Ni1 Li2 122.85(10) . . ?
C2 Ni1 Li3 92.70(10) . . ?
C2 Ni1 Li1 62.17(10) . . ?
C1 Ni1 Ni2 45.66(5) . . ?
C1 Ni1 C2 43.08(7) . . ?
C1 Ni1 C31 148.74(8) . . ?
C1 Ni1 C13 106.07(8) . . ?
C1 Ni1 Li5 92.96(9) . . ?
C1 Ni1 Li2 122.83(10) . . ?
C1 Ni1 Li3 55.87(10) . . ?
C1 Ni1 Li1 62.55(9) . . ?
C31 Ni1 Ni2 122.28(5) . . ?
C31 Ni1 Li5 64.81(9) . . ?
C31 Ni1 Li2 63.13(10) . . ?
C31 Ni1 Li3 151.11(10) . . ?
C31 Ni1 Li1 101.22(10) . . ?
C13 Ni1 Ni2 120.04(6) . . ?
C13 Ni1 C31 103.95(8) . . ?
C13 Ni1 Li5 148.09(10) . . ?
C13 Ni1 Li2 66.26(10) . . ?
C13 Ni1 Li3 62.73(9) . . ?
C13 Ni1 Li1 105.08(11) . . ?
Li5 Ni1 Ni2 57.98(8) . . ?
Li5 Ni1 Li3 111.87(11) . . ?
Li2 Ni1 Ni2 166.80(8) . . ?
Li2 Ni1 Li5 123.80(12) . . ?
Li2 Ni1 Li3 123.85(11) . . ?
Li2 Ni1 Li1 65.58(11) . . ?
Li3 Ni1 Ni2 58.32(8) . . ?
Li1 Ni1 Ni2 101.22(8) . . ?
Li1 Ni1 Li5 106.40(12) . . ?
Li1 Ni1 Li3 106.95(12) . . ?
C2 Ni2 Ni1 45.81(5) . . ?
C2 Ni2 C19 151.61(7) . . ?
C2 Ni2 C25 104.73(7) . . ?
C2 Ni2 C1 43.21(7) . . ?
C2 Ni2 Li5 56.10(9) . . ?
C2 Ni2 Li4 131.99(9) . . ?
C2 Ni2 Li3 92.73(9) . . ?
C19 Ni2 Ni1 119.02(5) . . ?
C19 Ni2 C25 103.52(7) . . ?
C19 Ni2 Li5 144.00(10) . . ?
C19 Ni2 Li4 62.57(9) . . ?
C19 Ni2 Li3 63.00(9) . . ?
C25 Ni2 Ni1 120.17(5) . . ?
C25 Ni2 Li5 63.04(9) . . ?
C25 Ni2 Li4 60.14(10) . . ?
C25 Ni2 Li3 150.59(10) . . ?
C1 Ni2 Ni1 45.59(5) . . ?
C1 Ni2 C19 108.40(7) . . ?
C1 Ni2 C25 147.67(8) . . ?
C1 Ni2 Li5 92.66(9) . . ?
C1 Ni2 Li4 132.79(10) . . ?
C1 Ni2 Li3 55.66(10) . . ?
Li5 Ni2 Ni1 57.69(7) . . ?
Li5 Ni2 Li3 111.29(11) . . ?
Li4 Ni2 Ni1 177.71(7) . . ?
Li4 Ni2 Li5 122.21(11) . . ?
Li4 Ni2 Li3 123.05(11) . . ?
Li3 Ni2 Ni1 57.98(7) . . ?
C49 O4 Li4 121.29(16) . . ?
C52 O4 C49 109.46(16) . . ?
C52 O4 Li4 122.39(16) . . ?
C53 O5 Li5 121.31(18) . . ?
C53 O5 C55A 103.2(4) . . ?
C56 O5 C53 122.0(6) . . ?
C56 O5 Li5 116.7(6) . . ?
C55A O5 Li5 130.6(4) . . ?
C45 O3 Li4 116.6(6) . . ?
C48 O3 C45 107.7(7) . . ?
C48 O3 Li4 127.3(7) . . ?
C37A O1 C40 108.3(5) . . ?
C37A O1 Li2 131.0(4) . . ?
C40 O1 Li2 119.6(4) . . ?
C37 O1 Li2 118.2(3) . . ?
C39A O1 Li2 123.7(4) . . ?
C39A O1 C37 114.1(5) . . ?
Ni1 C2 Li5 75.95(11) . . ?
Ni1 C2 Li1 71.23(10) . . ?
Ni2 C2 Ni1 88.79(7) . . ?
Ni2 C2 Li5 76.50(11) . . ?
Ni2 C2 Li1 141.11(13) . . ?
C1 C2 Ni1 68.19(10) . . ?
C1 C2 Ni2 68.72(10) . . ?
C1 C2 Li5 129.60(16) . . ?
C1 C2 Li1 72.89(13) . . ?
C3 C2 Ni1 136.43(13) . . ?
C3 C2 Ni2 134.74(13) . . ?
C3 C2 C1 119.25(16) . . ?
C3 C2 Li5 111.15(15) . . ?
C3 C2 Li1 71.14(14) . . ?
Li5 C2 Li1 126.85(15) . . ?
Ni2 C19 Li4 70.74(10) . . ?
Ni2 C19 Li3 71.36(9) . . ?
C24 C19 Ni2 127.55(15) . . ?
C24 C19 C20 112.76(18) . . ?
C24 C19 Li4 81.13(14) . . ?
C24 C19 Li3 109.67(15) . . ?
C20 C19 Ni2 119.68(15) . . ?
C20 C19 Li4 123.91(16) . . ?
C20 C19 Li3 89.82(16) . . ?
Li4 C19 Li3 138.41(14) . . ?
Ni2 C25 Li5 70.74(9) . . ?
Ni2 C25 Li4 72.31(10) . . ?
C30 C25 Ni2 122.68(14) . . ?
C30 C25 C26 113.96(17) . . ?
C30 C25 Li5 93.71(15) . . ?
C30 C25 Li4 97.14(15) . . ?
C26 C25 Ni2 123.35(13) . . ?
C26 C25 Li5 108.05(14) . . ?
C26 C25 Li4 100.96(14) . . ?
Li4 C25 Li5 141.49(14) . . ?
Ni1 C1 Ni2 88.75(7) . . ?
Ni1 C1 Li3 76.77(11) . . ?
Ni1 C1 Li1 71.11(10) . . ?
Ni2 C1 Li3 77.07(11) . . ?
Ni2 C1 Li1 139.73(13) . . ?
C2 C1 Ni1 68.73(10) . . ?
C2 C1 Ni2 68.07(10) . . ?
C2 C1 Li3 130.54(16) . . ?
C2 C1 Li1 72.14(13) . . ?
C6 C1 Ni1 134.85(13) . . ?
C6 C1 Ni2 136.37(14) . . ?
C6 C1 C2 119.60(16) . . ?
C6 C1 Li3 109.85(16) . . ?
C6 C1 Li1 70.67(14) . . ?
Li3 C1 Li1 128.00(15) . . ?
Ni1 C31 Li5 69.20(9) . . ?
Ni1 C31 Li2 69.93(10) . . ?
C36 C31 Ni1 123.48(14) . . ?
C36 C31 C32 113.11(17) . . ?
C36 C31 Li5 107.50(14) . . ?
C36 C31 Li2 112.46(15) . . ?
C32 C31 Ni1 123.35(14) . . ?
C32 C31 Li5 97.58(15) . . ?
C32 C31 Li2 87.43(15) . . ?
Li2 C31 Li5 133.83(14) . . ?
C44 O2 Li3 126.6(4) . . ?
C41 O2 C44 102.5(4) . . ?
C41 O2 Li3 130.3(5) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 Li1 73.67(13) . . ?
C4 C3 C2 119.66(17) . . ?
C4 C3 H3 120.2 . . ?
C4 C3 Li1 70.73(15) . . ?
Li1 C3 H3 127.4 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 Li1 74.26(13) . . ?
C5 C6 C1 119.72(18) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 Li1 70.56(15) . . ?
Li1 C6 H6 127 . . ?
Ni1 C13 Li2 67.75(10) . . ?
Ni1 C13 Li3 71.12(10) . . ?
C14 C13 Ni1 124.87(16) . . ?
C14 C13 C18 113.3(2) . . ?
C14 C13 Li2 82.89(16) . . ?
C14 C13 Li3 102.49(17) . . ?
C18 C13 Ni1 121.85(16) . . ?
C18 C13 Li2 122.82(19) . . ?
C18 C13 Li3 98.62(19) . . ?
Li3 C13 Li2 132.50(14) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 C25 123.5(2) . . ?
C29 C30 H30 118.3 . . ?
C25 C26 H26 118.4 . . ?
C27 C26 C25 123.20(19) . . ?
C27 C26 H26 118.4 . . ?
C31 C36 H36 118.1 . . ?
C35 C36 C31 123.9(2) . . ?
C35 C36 H36 118.1 . . ?
C31 C32 H32 118.2 . . ?
C31 C32 Li2 61.53(12) . . ?
C33 C32 C31 123.5(2) . . ?
C33 C32 H32 118.2 . . ?
C33 C32 Li2 123.16(18) . . ?
Li2 C32 H32 85.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.87(18) . . ?
C3 C4 Li1 74.53(15) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 Li1 71.73(16) . . ?
Li1 C4 H4 126 . . ?
C6 C5 C4 120.89(18) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 Li1 74.72(15) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 Li1 72.37(15) . . ?
Li1 C5 H5 125 . . ?
C19 C24 H24 118.4 . . ?
C19 C24 Li4 66.21(13) . . ?
C23 C24 C19 123.1(2) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 Li4 129.67(18) . . ?
Li4 C24 H24 75.7 . . ?
C19 C20 H20 118.1 . . ?
C21 C20 C19 123.8(2) . . ?
C21 C20 H20 118.1 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 119.7 . . ?
C26 C27 H27 120 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120 . . ?
C35 C34 H34 120.8 . . ?
C35 C34 C33 118.5(2) . . ?
C33 C34 H34 120.8 . . ?
C12 C7 C8 113.1(2) . . ?
C12 C7 Li2 118.1(2) . . ?
C12 C7 Li1 112.9(2) . . ?
C8 C7 Li2 106.98(19) . . ?
C8 C7 Li1 122.5(2) . . ?
Li1 C7 Li2 79.09(15) . . ?
C30 C29 H29 120 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
O4 C49 H49A 110.4 . . ?
O4 C49 H49B 110.4 . . ?
O4 C49 C50 106.43(18) . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.8(2) . . ?
C13 C14 Li2 66.44(14) . . ?
C15 C14 H14 118.6 . . ?
C15 C14 Li2 127.1(2) . . ?
Li2 C14 H14 77.7 . . ?
O4 C52 H52A 110.8 . . ?
O4 C52 H52B 110.8 . . ?
O4 C52 C51 104.66(18) . . ?
H52A C52 H52B 108.9 . . ?
C51 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.21(19) . . ?
C29 C28 H28 120.4 . . ?
C7 C12 H12 118.2 . . ?
C11 C12 C7 123.6(3) . . ?
C11 C12 H12 118.2 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C52 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C50 C51 C52 102.25(19) . . ?
C50 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.1(2) . . ?
C9 C8 H8 117.9 . . ?
C49 C50 C51 102.6(2) . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 H22 120.7 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C13 C18 H18 118 . . ?
C17 C18 C13 123.9(3) . . ?
C17 C18 H18 118 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
O5 C53 H53C 106.4 . . ?
O5 C53 H53D 106.4 . . ?
O5 C53 H53A 112.8 . . ?
O5 C53 H53B 112.8 . . ?
O5 C53 C54A 123.7(4) . . ?
O5 C53 C54 94.8(4) . . ?
H53C C53 H53D 106.5 . . ?
H53A C53 H53B 110.2 . . ?
C54A C53 H53C 106.4 . . ?
C54A C53 H53D 106.4 . . ?
C54 C53 H53A 112.8 . . ?
C54 C53 H53B 112.8 . . ?
C8 C9 H9 120 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 H16 120.6 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
O3 C45 H45A 110.5 . . ?
O3 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
H45C C45 H45D 107.5 . . ?
C46 C45 O3 106.2(5) . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
C46A C45 H45C 108.4 . . ?
C46A C45 H45D 108.4 . . ?
O3A C45 H45C 108.4 . . ?
O3A C45 H45D 108.4 . . ?
O3A C45 C46A 115.5(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
O3 C48 H48A 110.2 . . ?
O3 C48 H48B 110.2 . . ?
O3 C48 C47 107.7(6) . . ?
H48A C48 H48B 108.5 . . ?
C47 C48 H48A 110.2 . . ?
C47 C48 H48B 110.2 . . ?
O2 C44 H44A 111.2 . . ?
O2 C44 H44B 111.2 . . ?
O2 C44 C43 103.0(6) . . ?
H44A C44 H44B 109.1 . . ?
C43 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C44 C43 H43D 109.6 . . ?
C44 C43 H43E 109.6 . . ?
H43D C43 H43E 108.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 C44 110.2(4) . . ?
C42 C43 H43D 109.6 . . ?
C42 C43 H43E 109.6 . . ?
C44A C43 H43A 109.5 . . ?
C44A C43 H43B 109.5 . . ?
C44A C43 H43C 109.5 . . ?
O5 C56 H56A 111.6 . . ?
O5 C56 H56B 111.6 . . ?
O5 C56 C55 101.1(9) . . ?
H56A C56 H56B 109.4 . . ?
C55 C56 H56A 111.6 . . ?
C55 C56 H56B 111.6 . . ?
C48 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
C48 C47 C46 102.1(4) . . ?
H47A C47 H47B 109.2 . . ?
C46 C47 H47A 111.3 . . ?
C46 C47 H47B 111.3 . . ?
C43 C42 H42A 111 . . ?
C43 C42 H42B 111 . . ?
C43 C42 C41 103.9(4) . . ?
H42A C42 H42B 109 . . ?
C41 C42 H42A 111 . . ?
C41 C42 H42B 111 . . ?
O1 C37A H37A 108.6 . . ?
O1 C37A H37B 108.6 . . ?
O1 C37A C38A 114.5(7) . . ?
H37A C37A H37B 107.6 . . ?
C38A C37A H37A 108.6 . . ?
C38A C37A H37B 108.6 . . ?
C45 C46 C47 104.6(4) . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
O1 C40 H40A 109.7 . . ?
O1 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40A C40 O1 110.0(9) . . ?
C40A C40 H40A 109.7 . . ?
C40A C40 H40B 109.7 . . ?
Ni1 Li5 Ni2 64.32(8) . . ?
O5 Li5 Ni1 147.55(18) . . ?
O5 Li5 Ni2 147.45(17) . . ?
O5 Li5 C2 147.7(2) . . ?
O5 Li5 C25 101.23(15) . . ?
O5 Li5 C31 101.57(15) . . ?
C2 Li5 Ni1 47.89(8) . . ?
C2 Li5 Ni2 47.40(8) . . ?
C2 Li5 C25 84.03(13) . . ?
C2 Li5 C31 84.29(12) . . ?
C25 Li5 Ni1 110.10(13) . . ?
C25 Li5 Ni2 46.22(7) . . ?
C25 Li5 C31 153.13(17) . . ?
C31 Li5 Ni1 45.99(7) . . ?
C31 Li5 Ni2 109.92(13) . . ?
C53 C54A H54A 109.5 . . ?
C53 C54A H54B 109.5 . . ?
C53 C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
Ni2 Li4 C24 72.57(10) . . ?
O4 Li4 Ni2 148.09(17) . . ?
O4 Li4 O3 104.1(3) . . ?
O4 Li4 C19 115.78(16) . . ?
O4 Li4 C25 112.05(17) . . ?
O4 Li4 C24 105.25(16) . . ?
O3 Li4 Ni2 107.4(3) . . ?
O3 Li4 C19 125.1(3) . . ?
O3 Li4 C25 116.9(3) . . ?
O3 Li4 C24 103.1(3) . . ?
C19 Li4 Ni2 46.69(7) . . ?
C19 Li4 C24 32.66(8) . . ?
C25 Li4 Ni2 47.54(8) . . ?
C25 Li4 C19 81.94(12) . . ?
C25 Li4 C24 114.24(14) . . ?
O3A Li4 Ni2 104.3(9) . . ?
O3A Li4 O4 107.3(9) . . ?
O3A Li4 C19 122.4(8) . . ?
O3A Li4 C25 115.5(8) . . ?
O3A Li4 C24 101.5(6) . . ?
Ni1 Li2 C32 69.02(10) . . ?
Ni1 Li2 C14 69.49(10) . . ?
Ni1 Li2 Li1 57.54(10) . . ?
O1 Li2 Ni1 145.56(19) . . ?
O1 Li2 C31 114.05(18) . . ?
O1 Li2 C13 109.27(18) . . ?
O1 Li2 C32 109.42(17) . . ?
O1 Li2 C7 108.22(17) . . ?
O1 Li2 C14 99.81(17) . . ?
O1 Li2 Li1 156.5(2) . . ?
C31 Li2 Ni1 46.94(8) . . ?
C31 Li2 C13 78.33(12) . . ?
C31 Li2 C32 31.04(8) . . ?
C31 Li2 C14 108.72(14) . . ?
C31 Li2 Li1 85.58(14) . . ?
C13 Li2 Ni1 45.99(8) . . ?
C13 Li2 C32 108.46(14) . . ?
C13 Li2 C14 30.68(8) . . ?
C13 Li2 Li1 86.43(14) . . ?
C32 Li2 Li1 80.40(14) . . ?
C7 Li2 Ni1 106.06(15) . . ?
C7 Li2 C31 121.07(18) . . ?
C7 Li2 C13 123.25(17) . . ?
C7 Li2 C32 97.15(15) . . ?
C7 Li2 C14 102.17(16) . . ?
C7 Li2 Li1 48.52(11) . . ?
C14 Li2 C32 137.60(15) . . ?
C14 Li2 Li1 84.77(14) . . ?
Ni1 Li3 Ni2 63.71(7) . . ?
Ni1 Li3 C44A 147.6(3) . . ?
Ni2 Li3 C44A 126.6(3) . . ?
C19 Li3 Ni1 107.83(12) . . ?
C19 Li3 Ni2 45.64(7) . . ?
C19 Li3 C44A 93.8(3) . . ?
C1 Li3 Ni1 47.35(8) . . ?
C1 Li3 Ni2 47.27(8) . . ?
C1 Li3 C19 86.20(13) . . ?
C1 Li3 C13 85.15(13) . . ?
C1 Li3 C44A 112.9(3) . . ?
O2 Li3 Ni1 146.3(3) . . ?
O2 Li3 Ni2 138.7(3) . . ?
O2 Li3 C19 102.3(2) . . ?
O2 Li3 C1 122.0(3) . . ?
O2 Li3 C13 109.0(2) . . ?
C13 Li3 Ni1 46.15(7) . . ?
C13 Li3 Ni2 109.07(13) . . ?
C13 Li3 C19 147.32(17) . . ?
C13 Li3 C44A 118.5(3) . . ?
O2A Li3 Ni1 150.9(3) . . ?
O2A Li3 Ni2 145.1(3) . . ?
O2A Li3 C19 101.2(3) . . ?
O2A Li3 C1 139.5(3) . . ?
O2A Li3 C13 105.8(3) . . ?
O2A Li3 C44A 27.8(3) . . ?
O2 C41 C42 102.8(5) . . ?
O2 C41 H41A 111.2 . . ?
O2 C41 H41B 111.2 . . ?
C42 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
Ni1 Li1 Li2 56.88(11) . . ?
C2 Li1 Ni1 46.60(8) . . ?
C2 Li1 C1 34.97(8) . . ?
C2 Li1 Li2 100.38(15) . . ?
C1 Li1 Ni1 46.34(8) . . ?
C1 Li1 Li2 99.91(15) . . ?
C3 Li1 Ni1 79.96(11) . . ?
C3 Li1 C2 35.19(8) . . ?
C3 Li1 C1 62.84(11) . . ?
C3 Li1 Li2 124.33(17) . . ?
C6 Li1 Ni1 79.23(12) . . ?
C6 Li1 C2 63.11(10) . . ?
C6 Li1 C1 35.07(8) . . ?
C6 Li1 C3 74.43(12) . . ?
C6 Li1 Li2 122.51(18) . . ?
C4 Li1 Ni1 109.02(14) . . ?
C4 Li1 C2 62.70(11) . . ?
C4 Li1 C1 73.81(12) . . ?
C4 Li1 C3 34.74(9) . . ?
C4 Li1 C6 63.23(12) . . ?
C4 Li1 Li2 158.86(19) . . ?
C5 Li1 Ni1 108.71(14) . . ?
C5 Li1 C2 74.28(12) . . ?
C5 Li1 C1 62.51(11) . . ?
C5 Li1 C3 63.40(12) . . ?
C5 Li1 C6 34.71(9) . . ?
C5 Li1 C4 35.90(10) . . ?
C5 Li1 Li2 156.8(2) . . ?
C7 Li1 Ni1 109.26(16) . . ?
C7 Li1 C2 148.4(2) . . ?
C7 Li1 C1 148.0(2) . . ?
C7 Li1 C3 143.0(2) . . ?
C7 Li1 C6 141.7(2) . . ?
C7 Li1 C4 137.89(19) . . ?
C7 Li1 C5 137.19(19) . . ?
C7 Li1 Li2 52.39(12) . . ?
H56C C56A H56D 109.5 . . ?
H56C C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56C 109.5 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C54 C55 C56 108.8(7) . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H41C C41A H41D 107.5 . . ?
C42A C41A H41C 108.5 . . ?
C42A C41A H41D 108.5 . . ?
O2A C41A H41C 108.5 . . ?
O2A C41A H41D 108.5 . . ?
O2A C41A C42A 115.1(7) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
H39A C39 H39B 108.6 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
C38 C39 C39A 106.5(6) . . ?
C39A C39 H39A 110.4 . . ?
C39A C39 H39B 110.4 . . ?
O1 C37 H37C 111.1 . . ?
O1 C37 H37D 111.1 . . ?
H37C C37 H37D 109 . . ?
C38 C37 O1 103.4(6) . . ?
C38 C37 H37C 111.1 . . ?
C38 C37 H37D 111.1 . . ?
C41A C42A H42C 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42C C42A H42D 109.5 . . ?
H42C C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40 C40A H40C 109.5 . . ?
C40 C40A H40D 109.5 . . ?
C40 C40A H40E 109.5 . . ?
H40C C40A H40D 109.5 . . ?
H40C C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C53 C54 H54D 110 . . ?
C53 C54 H54E 110 . . ?
C55 C54 C53 108.6(5) . . ?
C55 C54 H54D 110 . . ?
C55 C54 H54E 110 . . ?
H54D C54 H54E 108.4 . . ?
C45 C46A H46C 111.1 . . ?
C45 C46A H46D 111.1 . . ?
C45 C46A C47A 103.4(12) . . ?
H46C C46A H46D 109 . . ?
C47A C46A H46C 111.1 . . ?
C47A C46A H46D 111.1 . . ?
C46A C47A H47C 109.5 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A C48A 110.5(15) . . ?
H47C C47A H47D 108.1 . . ?
C48A C47A H47C 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C47A C48A H48C 111.3 . . ?
C47A C48A H48D 111.3 . . ?
C47A C48A O3A 102.6(18) . . ?
H48C C48A H48D 109.2 . . ?
O3A C48A H48C 111.3 . . ?
O3A C48A H48D 111.3 . . ?
C45 O3A Li4 124.3(19) . . ?
C45 O3A C48A 107(2) . . ?
C48A O3A Li4 128(2) . . ?
C39 C38 H38D 109.9 . . ?
C39 C38 H38E 109.9 . . ?
C37 C38 C39 109.0(7) . . ?
C37 C38 H38D 109.9 . . ?
C37 C38 H38E 109.9 . . ?
H38D C38 H38E 108.3 . . ?
C41A O2A Li3 136.2(6) . . ?
C44A O2A Li3 108.0(7) . . ?
C44A O2A C41A 115.7(8) . . ?
C43 C44A H44C 104.4 . . ?
C43 C44A H44D 104.4 . . ?
O2A C44A C43 131.4(10) . . ?
O2A C44A H44C 104.4 . . ?
O2A C44A H44D 104.4 . . ?
H44C C44A H44D 105.6 . . ?
O5 C55A H55C 109.3 . . ?
O5 C55A H55D 109.3 . . ?
C56A C55A O5 111.6(7) . . ?
C56A C55A H55C 109.3 . . ?
C56A C55A H55D 109.3 . . ?
H55C C55A H55D 108 . . ?
O1 C39A C39 105.2(7) . . ?
O1 C39A H39C 110.7 . . ?
O1 C39A H39D 110.7 . . ?
C39 C39A H39C 110.7 . . ?
C39 C39A H39D 110.7 . . ?
H39C C39A H39D 108.8 . . ?
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 Ni2 2.7308(4) . ?
Ni1 C2 1.9584(18) . ?
Ni1 C1 1.9512(18) . ?
Ni1 C31 1.9702(18) . ?
Ni1 C13 1.9683(19) . ?
Ni1 Li5 2.561(3) . ?
Ni1 Li2 2.533(3) . ?
Ni1 Li3 2.582(3) . ?
Ni1 Li1 2.552(4) . ?
Ni2 C2 1.9450(17) . ?
Ni2 C19 1.9558(18) . ?
Ni2 C25 1.9649(18) . ?
Ni2 C1 1.9537(17) . ?
Ni2 Li5 2.569(3) . ?
Ni2 Li4 2.538(3) . ?
Ni2 Li3 2.592(3) . ?
O4 C49 1.446(3) . ?
O4 C52 1.443(3) . ?
O4 Li4 1.926(3) . ?
O5 C53 1.426(3) . ?
O5 C56 1.370(14) . ?
O5 Li5 1.939(3) . ?
O5 C55A 1.463(9) . ?
O3 C45 1.452(11) . ?
O3 C48 1.407(10) . ?
O3 Li4 1.970(10) . ?
O1 C37A 1.388(8) . ?
O1 C40 1.566(9) . ?
O1 Li2 1.911(4) . ?
O1 C37 1.464(7) . ?
O1 C39A 1.337(8) . ?
C2 C1 1.436(2) . ?
C2 C3 1.431(3) . ?
C2 Li5 2.193(4) . ?
C2 Li1 2.384(4) . ?
C19 C24 1.407(3) . ?
C19 C20 1.412(3) . ?
C19 Li4 2.386(4) . ?
C19 Li3 2.437(4) . ?
C25 C30 1.412(3) . ?
C25 C26 1.413(3) . ?
C25 Li5 2.426(4) . ?
C25 Li4 2.310(4) . ?
C1 C6 1.429(3) . ?
C1 Li3 2.196(4) . ?
C1 Li1 2.394(4) . ?
C31 C36 1.409(3) . ?
C31 C32 1.411(3) . ?
C31 Li5 2.479(4) . ?
C31 Li2 2.406(4) . ?
O2 C44 1.443(7) . ?
O2 Li3 1.890(5) . ?
O2 C41 1.424(6) . ?
C3 H3 0.95 . ?
C3 C4 1.390(3) . ?
C3 Li1 2.351(4) . ?
C6 H6 0.95 . ?
C6 C5 1.385(3) . ?
C6 Li1 2.347(4) . ?
C13 C14 1.394(3) . ?
C13 C18 1.408(3) . ?
C13 Li2 2.505(4) . ?
C13 Li3 2.426(4) . ?
C30 H30 0.95 . ?
C30 C29 1.388(3) . ?
C26 H26 0.95 . ?
C26 C27 1.392(3) . ?
C36 H36 0.95 . ?
C36 C35 1.387(3) . ?
C32 H32 0.95 . ?
C32 C33 1.391(3) . ?
C32 Li2 2.734(4) . ?
C4 H4 0.95 . ?
C4 C5 1.417(3) . ?
C4 Li1 2.302(4) . ?
C5 H5 0.95 . ?
C5 Li1 2.294(4) . ?
C24 H24 0.95 . ?
C24 C23 1.402(3) . ?
C24 Li4 2.576(4) . ?
C20 H20 0.95 . ?
C20 C21 1.387(3) . ?
C35 H35 0.95 . ?
C35 C34 1.374(3) . ?
C27 H27 0.95 . ?
C27 C28 1.384(3) . ?
C34 H34 0.95 . ?
C34 C33 1.379(3) . ?
C7 C12 1.393(3) . ?
C7 C8 1.404(3) . ?
C7 Li2 2.222(4) . ?
C7 Li1 2.101(4) . ?
C29 H29 0.95 . ?
C29 C28 1.381(4) . ?
C33 H33 0.95 . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C49 C50 1.507(3) . ?
C14 H14 0.95 . ?
C14 C15 1.411(3) . ?
C14 Li2 2.712(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C52 C51 1.519(3) . ?
C28 H28 0.95 . ?
C12 H12 0.95 . ?
C12 C11 1.388(4) . ?
C23 H23 0.95 . ?
C23 C22 1.369(4) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 C50 1.511(4) . ?
C8 H8 0.95 . ?
C8 C9 1.377(3) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C22 H22 0.95 . ?
C22 C21 1.350(5) . ?
C21 H21 0.95 . ?
C18 H18 0.95 . ?
C18 C17 1.390(4) . ?
C15 H15 0.95 . ?
C15 C16 1.367(5) . ?
C53 H53C 0.99 . ?
C53 H53D 0.99 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 C54A 1.439(6) . ?
C53 C54 1.604(7) . ?
C9 H9 0.95 . ?
C9 C10 1.357(5) . ?
C16 H16 0.95 . ?
C16 C17 1.353(5) . ?
C11 H11 0.95 . ?
C11 C10 1.369(5) . ?
C10 H10 0.95 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C45 H45C 0.99 . ?
C45 H45D 0.99 . ?
C45 C46 1.449(5) . ?
C45 C46A 1.414(13) . ?
C45 O3A 1.39(3) . ?
C17 H17 0.95 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C48 C47 1.468(7) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C44 C43 1.484(8) . ?
C43 H43D 0.99 . ?
C43 H43E 0.99 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C43 C42 1.342(7) . ?
C43 C44A 1.580(12) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C56 C55 1.482(15) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 C46 1.482(7) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C42 C41 1.523(7) . ?
C37A H37A 0.99 . ?
C37A H37B 0.99 . ?
C37A C38A 1.511(15) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C40 C40A 1.525(17) . ?
C54A H54A 0.98 . ?
C54A H54B 0.98 . ?
C54A H54C 0.98 . ?
Li4 O3A 1.91(3) . ?
Li2 Li1 2.754(5) . ?
Li3 O2A 1.993(7) . ?
Li3 C44A 2.718(15) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C56A H56C 0.98 . ?
C56A H56D 0.98 . ?
C56A H56E 0.98 . ?
C56A C55A 1.423(12) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C55 C54 1.455(13) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C41A C42A 1.476(12) . ?
C41A O2A 1.369(10) . ?
C38A H38A 0.98 . ?
C38A H38B 0.98 . ?
C38A H38C 0.98 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C39 C38 1.464(13) . ?
C39 C39A 1.464(11) . ?
C37 H37C 0.99 . ?
C37 H37D 0.99 . ?
C37 C38 1.409(9) . ?
C42A H42C 0.98 . ?
C42A H42D 0.98 . ?
C42A H42E 0.98 . ?
C40A H40C 0.98 . ?
C40A H40D 0.98 . ?
C40A H40E 0.98 . ?
C54 H54D 0.99 . ?
C54 H54E 0.99 . ?
C46A H46C 0.99 . ?
C46A H46D 0.99 . ?
C46A C47A 1.49(3) . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C47A C48A 1.50(3) . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?
C48A O3A 1.53(3) . ?
C38 H38D 0.99 . ?
C38 H38E 0.99 . ?
O2A C44A 1.331(13) . ?
C44A H44C 0.99 . ?
C44A H44D 0.99 . ?
C55A H55C 0.99 . ?
C55A H55D 0.99 . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?
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
Ni1 C2 C1 Ni2 -97.55(6) . . . . ?
Ni1 C2 C1 C6 130.48(17) . . . . ?
Ni1 C2 C1 Li3 -48.99(17) . . . . ?
Ni1 C2 C1 Li1 76.14(10) . . . . ?
Ni1 C2 C3 C4 -87.3(2) . . . . ?
Ni1 C2 C3 Li1 -31.53(19) . . . . ?
Ni1 C1 C6 C5 89.6(2) . . . . ?
Ni1 C1 C6 Li1 33.6(2) . . . . ?
Ni1 C31 C36 C35 -178.35(16) . . . . ?
Ni1 C31 C32 C33 176.63(18) . . . . ?
Ni1 C31 C32 Li2 63.85(14) . . . . ?
Ni1 C13 C14 C15 -176.7(2) . . . . ?
Ni1 C13 C14 Li2 -56.50(16) . . . . ?
Ni1 C13 C18 C17 178.1(3) . . . . ?
Ni2 C2 C1 Ni1 97.55(6) . . . . ?
Ni2 C2 C1 C6 -131.97(17) . . . . ?
Ni2 C2 C1 Li3 48.56(17) . . . . ?
Ni2 C2 C1 Li1 173.69(12) . . . . ?
Ni2 C2 C3 C4 89.3(2) . . . . ?
Ni2 C2 C3 Li1 145.03(19) . . . . ?
Ni2 C19 C24 C23 -179.70(17) . . . . ?
Ni2 C19 C24 Li4 57.25(15) . . . . ?
Ni2 C19 C20 C21 178.6(2) . . . . ?
Ni2 C25 C30 C29 -179.30(17) . . . . ?
Ni2 C25 C26 C27 179.46(15) . . . . ?
Ni2 C1 C6 C5 -87.5(2) . . . . ?
Ni2 C1 C6 Li1 -143.5(2) . . . . ?
O4 C49 C50 C51 27.3(2) . . . . ?
O4 C52 C51 C50 34.5(3) . . . . ?
O5 C53 C54 C55 11.4(6) . . . . ?
O5 C56 C55 C54 -11.9(9) . . . . ?
O3 C45 C46 C47 26.6(7) . . . . ?
O3 C48 C47 C46 29.5(8) . . . . ?
O1 C37 C38 C39 -3.3(12) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 Li1 -55.03(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 Li1 57.19(18) . . . . ?
C19 C24 C23 C22 1.4(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C25 C30 C29 C28 0.2(4) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 Li1 56.80(17) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C1 C6 C5 Li1 -57.82(19) . . . . ?
C31 C36 C35 C34 2.1(3) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
O2 C44 C43 C42 -15.7(6) . . . . ?
C3 C2 C1 Ni1 -132.09(16) . . . . ?
C3 C2 C1 Ni2 130.36(16) . . . . ?
C3 C2 C1 C6 -1.6(2) . . . . ?
C3 C2 C1 Li3 178.92(17) . . . . ?
C3 C2 C1 Li1 -55.94(17) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 Li1 58.4(2) . . . . ?
C13 C14 C15 C16 -2.4(4) . . . . ?
C13 C18 C17 C16 -0.6(5) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
C30 C29 C28 C27 -0.1(4) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C36 C31 C32 Li2 -113.36(18) . . . . ?
C36 C35 C34 C33 -1.3(3) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
C24 C23 C22 C21 -1.5(4) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C19 C24 Li4 -123.15(18) . . . . ?
C35 C34 C33 C32 -0.4(4) . . . . ?
C7 C12 C11 C10 0.1(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C49 O4 C52 C51 -18.1(3) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C52 O4 C49 C50 -5.8(2) . . . . ?
C52 C51 C50 C49 -37.3(2) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
C12 C11 C10 C9 0.1(6) . . . . ?
C23 C22 C21 C20 0.4(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C18 C13 C14 C15 2.6(4) . . . . ?
C18 C13 C14 Li2 122.7(2) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C53 O5 C56 C55 23.8(10) . . . . ?
C53 O5 C55A C56A 177.4(7) . . . . ?
C45 O3 C48 C47 -13.7(8) . . . . ?
C45 C46A C47A C48A 9(2) . . . . ?
C48 O3 C45 C46 -8.3(8) . . . . ?
C48 C47 C46 C45 -34.0(7) . . . . ?
C44 O2 Li3 Ni1 97.7(7) . . . . ?
C44 O2 Li3 Ni2 -22.1(8) . . . . ?
C44 O2 Li3 C19 -55.4(6) . . . . ?
C44 O2 Li3 C1 37.9(7) . . . . ?
C44 O2 Li3 C13 134.2(6) . . . . ?
C44 O2 C41 C42 -41.9(6) . . . . ?
C44 C43 C42 C41 -9.8(6) . . . . ?
C43 C42 C41 O2 32.4(5) . . . . ?
C56 O5 C53 C54 -22.7(8) . . . . ?
C56 C55 C54 C53 -0.1(9) . . . . ?
C37A O1 C40 C40A 77.6(10) . . . . ?
C40 O1 C37A C38A 68.9(10) . . . . ?
Li5 O5 C53 C54A 132.5(4) . . . . ?
Li5 O5 C53 C54 158.2(3) . . . . ?
Li5 O5 C56 C55 -157.0(5) . . . . ?
Li5 O5 C55A C56A -27.8(12) . . . . ?
Li5 C2 C1 Ni1 47.90(17) . . . . ?
Li5 C2 C1 Ni2 -49.65(17) . . . . ?
Li5 C2 C1 C6 178.38(17) . . . . ?
Li5 C2 C1 Li3 -1.1(3) . . . . ?
Li5 C2 C1 Li1 124.0(2) . . . . ?
Li5 C2 C3 C4 -178.96(17) . . . . ?
Li5 C2 C3 Li1 -123.19(16) . . . . ?
Li5 C25 C30 C29 111.3(2) . . . . ?
Li5 C25 C26 C27 -102.1(2) . . . . ?
Li5 C31 C36 C35 105.4(2) . . . . ?
Li5 C31 C32 C33 -113.3(2) . . . . ?
Li5 C31 C32 Li2 133.89(14) . . . . ?
Li4 O4 C49 C50 145.8(2) . . . . ?
Li4 O4 C52 C51 -169.4(2) . . . . ?
Li4 O3 C45 C46 142.3(6) . . . . ?
Li4 O3 C48 C47 -160.2(7) . . . . ?
Li4 C19 C24 C23 123.1(2) . . . . ?
Li4 C19 C20 C21 -95.6(3) . . . . ?
Li4 C25 C30 C29 -105.8(2) . . . . ?
Li4 C25 C26 C27 103.5(2) . . . . ?
Li4 C24 C23 C22 86.5(3) . . . . ?
Li2 O1 C37A C38A -98.8(9) . . . . ?
Li2 O1 C40 C40A -113.0(8) . . . . ?
Li2 O1 C37 C38 -164.3(7) . . . . ?
Li2 O1 C39A C39 169.4(6) . . . . ?
Li2 C31 C36 C35 -98.2(2) . . . . ?
Li2 C31 C32 C33 112.8(2) . . . . ?
Li2 C13 C14 C15 -120.2(3) . . . . ?
Li2 C13 C18 C17 95.6(3) . . . . ?
Li2 C32 C33 C34 76.8(3) . . . . ?
Li2 C7 C12 C11 125.6(3) . . . . ?
Li2 C7 C8 C9 -131.2(3) . . . . ?
Li2 C14 C15 C16 -86.2(3) . . . . ?
Li3 C19 C24 C23 -98.5(2) . . . . ?
Li3 C19 C24 Li4 138.43(16) . . . . ?
Li3 C19 C20 C21 110.3(2) . . . . ?
Li3 C1 C6 C5 -179.44(18) . . . . ?
Li3 C1 C6 Li1 124.54(16) . . . . ?
Li3 O2 C44 C43 -135.9(5) . . . . ?
Li3 O2 C41 C42 129.4(5) . . . . ?
Li3 C13 C14 C15 107.8(3) . . . . ?
Li3 C13 C14 Li2 -132.04(15) . . . . ?
Li3 C13 C18 C17 -108.8(3) . . . . ?
Li3 O2A C44A C43 -116.6(13) . . . . ?
C41 O2 C44 C43 35.8(6) . . . . ?
C41 O2 Li3 Ni1 -71.6(7) . . . . ?
C41 O2 Li3 Ni2 168.6(4) . . . . ?
C41 O2 Li3 C19 135.3(5) . . . . ?
C41 O2 Li3 C1 -131.5(5) . . . . ?
C41 O2 Li3 C13 -35.2(6) . . . . ?
Li1 C2 C1 Ni1 -76.14(10) . . . . ?
Li1 C2 C1 Ni2 -173.69(12) . . . . ?
Li1 C2 C1 C6 54.34(18) . . . . ?
Li1 C2 C1 Li3 -125.1(2) . . . . ?
Li1 C2 C3 C4 -55.77(19) . . . . ?
Li1 C1 C6 C5 56.02(19) . . . . ?
Li1 C3 C4 C5 -57.0(2) . . . . ?
Li1 C6 C5 C4 58.0(2) . . . . ?
Li1 C4 C5 C6 -59.2(2) . . . . ?
Li1 C7 C12 C11 -144.8(3) . . . . ?
Li1 C7 C8 C9 141.1(3) . . . . ?
C41A O2A C44A C43 66.7(15) . . . . ?
C37 O1 C39A C39 12.3(10) . . . . ?
C42A C41A O2A Li3 -16.9(14) . . . . ?
C42A C41A O2A C44A 158.5(9) . . . . ?
C46A C45 O3A Li4 -173.7(14) . . . . ?
C46A C45 O3A C48A 1(2) . . . . ?
C46A C47A C48A O3A -8(2) . . . . ?
C47A C48A O3A C45 5(2) . . . . ?
C47A C48A O3A Li4 178.6(17) . . . . ?
O3A C45 C46A C47A -5.6(19) . . . . ?
C38 C39 C39A O1 -13.6(12) . . . . ?
C55A O5 C53 C54A -69.7(7) . . . . ?
C39A O1 C37 C38 -5.9(10) . . . . ?
C39A C39 C38 C37 10.5(14) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0005 -0.9989 0.0011 0.136 -0.0427 0.01
1.0008 0.9984 -1.0014 -0.1337 0.0047 -0.0677
-1.0008 -0.9984 1.0014 0.1337 -0.0047 0.0677
0.0002 1.0002 0.9998 -0.0973 -0.001 0.0796
-0.0002 -1.0002 -0.9998 0.0973 0.001 -0.0796
0.0005 0.9996 -0.0005 -0.095 -0.039 0.0219
0.0007 0.9991 -1.0008 -0.0927 -0.0771 -0.0357
-0.0007 -0.9991 1.0008 0.0927 0.0771 0.0357
-0.9998 1.0009 1.0004 -0.0564 -0.0827 0.1116
0.9998 -1.0009 -1.0004 0.0564 0.0827 -0.1116
-0.9993 0.9999 -1.0002 -0.0517 -0.1588 -0.0038
-0.9996 1.0004 0.0001 -0.054 -0.1208 0.0539
0.0003 -0.0005 -1.0003 0.0023 -0.038 -0.0577
-0.0003 0.0005 1.0003 -0.0023 0.038 0.0577
0.9998 -0.0002 0.9997 -0.0433 0.1198 0.0257
-0.9998 0.0002 -0.9997 0.0433 -0.1198 -0.0257
-1 0.0007 0.0006 0.041 -0.0818 0.032
1 -0.0007 -0.0006 -0.041 0.0818 -0.032
-1.0003 0.0012 1.0009 0.0387 -0.0437 0.0897
1.0003 -0.0012 -1.0009 -0.0387 0.0437 -0.0897
2.1533 -5.4003 -12.1583 0.4524 -0.076 -0.8886
