# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_21EH165_AMB-558
_database_code_depnum_ccdc_archive 'CCDC 2221333'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;

_audit_creation_date             2021-08-27T09:13:22-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C27 H35 Li2 Ni O2)'
_chemical_formula_sum            'C54 H70 Li4 Ni2 O4'
_chemical_formula_weight         928.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.10128(7)
_cell_length_b                   32.53880(15)
_cell_length_c                   20.86994(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.9245(4)
_cell_angle_gamma                90
_cell_volume                     10217.16(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    62037
_cell_measurement_theta_min      2.708
_cell_measurement_theta_max      79.587

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.094
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             3952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0594
0 -1 0 0.0388
0 1 1 0.0856
0 -1 -1 0.0801
0 0 1 0.09
0 0 -1 0.0793
0 -1 1 0.0881
0 1 -1 0.0722
1 1 1 0.1248
-1 0 -1 0.1257
1 -1 1 0.1214
-1 -1 0 0.1015
1 1 0 0.1057
1 0 0 0.1148
-1 0 0 0.1093
1 -1 0 0.1051
1 1 -1 0.1101
1 0 -1 0.1107
-1 0 1 0.1074
-8 8 7 0.0942
8 -8 -7 0.1016
-3 17 8 0.0743
1 19 -6 0.0665
-1 -21 0 0.0289
5 18 -1 0.0769
-1 17 -8 0.0695
-8 13 4 0.0795
-3 20 -2 0.0653

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
0.0002 1.0001 -0.0001 -0.0188 0.008 0.0427
-0.0002 -1.0001 0.0001 0.0188 -0.008 -0.0427
0.0006 1.0011 0.9995 -0.0859 0.0145 0.0119
-0.0006 -1.0011 -0.9995 0.0859 -0.0145 -0.0119
0.0004 0.001 0.9995 -0.067 0.0066 -0.0308
-0.0004 -0.001 -0.9995 0.067 -0.0066 0.0308
0.0002 -0.9991 0.9996 -0.0482 -0.0014 -0.0735
-0.0002 0.9991 -0.9996 0.0482 0.0014 0.0735
1.0005 1.0006 0.9994 -0.1092 -0.0848 0.0202
-1.0003 -0.0005 -0.9995 0.0903 0.0928 0.0226
1.0002 -0.9996 0.9996 -0.0715 -0.1007 -0.0653
-1.0001 -0.9996 0.0001 0.0421 0.0914 -0.0509
1.0001 0.9996 -0.0001 -0.0421 -0.0914 0.0509
0.9999 -0.0005 0 -0.0233 -0.0994 0.0082
-0.9999 0.0005 0 0.0233 0.0994 -0.0082
0.9998 -1.0006 0.0001 -0.0045 -0.1073 -0.0345
0.9997 0.9987 -0.9996 0.0249 -0.098 0.0817
0.9996 -0.0014 -0.9996 0.0437 -0.1059 0.039
-0.9996 0.0014 0.9996 -0.0437 0.1059 -0.039
-7.9955 8.0114 6.9963 -0.4334 0.9046 0.0607
7.9955 -8.0114 -6.9963 0.4334 -0.9046 -0.0607
-2.9939 17.0108 7.995 -0.7864 0.486 0.4554
1.0007 18.9957 -5.9988 0.0212 0.0122 1.0045
-1.0034 -21.0016 0.0017 0.4186 -0.0677 -0.9053
5.0023 17.9984 -1.0011 -0.3883 -0.3602 0.8408
-1.0003 16.9945 -7.9976 0.2396 0.1819 0.9642
-7.9959 13.009 3.9973 -0.3265 0.9246 0.3666
-2.9974 20.0015 -2.0006 -0.1725 0.444 0.8913


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.226
_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_absorpt_correction_T_min  0.68994
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.893
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.4
_oxdiff_exptl_absorpt_empirical_full_min 0.76

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0233121
_diffrn_orient_matrix_ub_12      -0.0188246
_diffrn_orient_matrix_ub_13      -0.0670385
_diffrn_orient_matrix_ub_21      -0.0993537
_diffrn_orient_matrix_ub_22      0.0079713
_diffrn_orient_matrix_ub_23      0.006627
_diffrn_orient_matrix_ub_31      0.0082294
_diffrn_orient_matrix_ub_32      0.0427129
_diffrn_orient_matrix_ub_33      -0.0308321
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_number            102249
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         74.765
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10477
_reflns_number_gt                9827
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  52.00   0.50    0.25    --  -23.00  34.00  56.00  176
  2  ω    -96.00 -10.00   0.50    0.25    --  -23.00 -34.00-101.00  172
  3  ω     35.00 121.00   0.50    0.25    --   47.95  34.00  56.00  172
  4  ω    -25.00  36.00   0.50    0.25    --   47.95 -34.00-101.00  122
  5  ω    100.00 177.00   0.50    1.80    --  113.25  34.00  56.00  154
  6  ω    -46.00  50.00   0.50    0.25    --  -23.00  77.00-150.00  192
  7  ω    -38.00  50.00   0.50    0.25    --  -23.00  57.00 120.00  176
  8  ω    -70.00 -12.00   0.50    0.25    --  -23.00 125.00  60.00  116
  9  ω     33.00 119.00   0.50    0.25    --   47.95  57.00 150.00  172
 10  ω     25.00 120.00   0.50    0.25    --   47.95  77.00-150.00  190
 11  ω     25.00 120.00   0.50    0.25    --   47.95  77.00 150.00  190
 12  ω     25.00 120.00   0.50    0.25    --   47.95  77.00 -90.00  190
 13  ω    -25.00  22.00   0.50    0.25    --   47.95 -19.00 120.00   94
 14  ω     34.00 119.00   0.50    0.25    --   47.95  57.00-150.00  170
 15  ω     46.00  97.00   0.50    1.80    --  113.25 -77.00 120.00  102
 16  ω     42.00  88.00   0.50    1.80    --  113.25 -77.00-120.00   92
 17  ω     97.00 123.00   0.50    1.80    --  113.25  61.00  90.00   52
 18  ω     93.00 118.00   0.50    1.80    --  113.25  73.00 145.85   50
 19  ω    101.00 136.00   0.50    1.80    --  113.25  43.00 155.95   70
 20  ω     42.00  68.00   0.50    1.80    --  113.25 -64.00 173.90   52
 21  ω    101.00 126.00   0.50    1.80    --  113.25  15.00 150.00   50
 22  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00  30.00   50
 23  ω     97.00 123.00   0.50    1.80    --  113.25  61.00-180.00   52
 24  ω    149.00 174.00   0.50    1.80    --  113.25  72.00-161.59   50
 25  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00 -30.00   50
 26  ω     92.00 118.00   0.50    1.80    --  113.25  74.00 115.75   52
 27  ω    145.00 172.00   0.50    1.80    --  113.25  74.00 115.75   54
 28  ω     97.00 123.00   0.50    1.80    --  113.25  61.00 150.00   52
 29  ω    142.00 168.00   0.50    1.80    --  113.25  61.00  90.00   52
 30  ω     79.00 105.00   0.50    1.80    --  113.25 -94.00-180.00   52
 31  ω     91.00 117.00   0.50    1.80    --  113.25  77.00 120.00   52
 32  ω     56.00  96.00   0.50    1.80    --  113.25 -77.00 -90.00   80
 33  ω    152.00 177.00   0.50    1.80    --  113.25  73.00 145.85   50
 34  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00-180.00   50
 35  ω    101.00 128.00   0.50    1.80    --  113.25  45.00 120.00   54
 36  ω     43.00  68.00   0.50    1.80    --  113.25 -61.00-120.00   50
 37  ω     93.00 119.00   0.50    1.80    --  113.25  72.00-161.59   52
 38  ω    104.00 172.00   0.50    1.80    --  113.25   0.00   0.00  136
 39  ω     44.00  97.00   0.50    1.80    --  113.25   0.00   0.00  106
 40  ω    149.00 175.00   0.50    1.80    --  113.25  58.00 -61.92   52
 41  ω    101.00 146.00   0.50    1.80    --  113.25  45.00  90.00   90
 42  ω     91.00 117.00   0.50    1.80    --  113.25  77.00 150.00   52
 43  ω     43.00  92.00   0.50    1.80    --  113.25 -77.00  60.00   98
 44  ω     97.00 123.00   0.50    1.80    --  113.25  61.00 120.00   52
 45  ω    149.00 175.00   0.50    1.80    --  113.25  61.00 120.00   52
 46  ω     95.00 121.00   0.50    1.80    --  113.25  67.00 134.96   52
 47  ω     95.00 120.00   0.50    1.80    --  113.25  67.00-168.33   50
 48  ω    128.00 174.00   0.50    1.80    --  113.25  67.00-168.33   92
 49  ω     92.00 117.00   0.50    1.80    --  113.25  77.00  90.00   50
 50  ω    133.00 176.00   0.50    1.80    --  113.25  77.00  90.00   86
 51  ω     45.00  81.00   0.50    1.80    --  113.25 -77.00 150.00   72
 52  ω     97.00 123.00   0.50    1.80    --  113.25  61.00 127.88   52
 53  ω     93.00 128.00   0.50    1.80    --  113.25  71.00  83.31   70
 54  ω    100.00 141.00   0.50    1.80    --  113.25  47.00  96.45   82
 55  ω     45.00  75.00   0.50    1.80    --  113.25 -94.00-180.00   60
 56  ω     98.00 136.00   0.50    1.80    --  113.25  58.00 -61.92   76
 57  ω    151.00 177.00   0.50    1.80    --  113.25  45.00-150.00   52
 58  ω    102.00 128.00   0.50    1.80    --  113.25  45.00 150.00   52
 59  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00   0.00   50
 60  ω    102.00 167.00   0.50    1.80    --  113.25  30.00 150.00  130
 61  ω    101.00 129.00   0.50    1.80    --  113.25  30.00-150.00   56
 62  ω    103.00 128.00   0.50    1.80    --  113.25  30.00-120.00   50
 63  ω    142.00 168.00   0.50    1.80    --  113.25  30.00-120.00   52
 64  ω    106.00 132.00   0.50    1.80    --  113.25  42.00-156.15   52
 65  ω     96.00 123.00   0.50    1.80    --  113.25  69.00 145.94   54
 66  ω     91.00 117.00   0.50    1.80    --  113.25  77.00-150.00   52
 67  ω    103.00 172.00   0.50    1.80    --  113.25  45.00-180.00  138
 68  ω    101.00 127.00   0.50    1.80    --  113.25  45.00-150.00   52
 69  ω    141.00 177.00   0.50    1.80    --  113.25  43.00 155.95   72
 70  ω    103.00 158.00   0.50    1.80    --  113.25  30.00-180.00  110
 71  ω     98.00 123.00   0.50    1.80    --  113.25  59.00 128.29   50
 72  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00  90.00   50
 73  ω     93.00 119.00   0.50    1.80    --  113.25  72.00 141.74   52
 74  ω     43.00 101.00   0.50    1.80    --  113.25-105.00  36.54  116
 75  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00 120.00   50
 76  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00  60.00   50
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+7.1253P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10477
_refine_ls_number_parameters     729
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.037
_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. Uiso/Uaniso restraints and constraints
Uanis(C27A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51A) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52A) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        3. Others
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(O2A)=
 1-FVAR(1)
 Sof(O2)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Sof(O4A)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C51A)=Sof(H51C)=
 Sof(H51D)=1-FVAR(2)
 Sof(O4)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C47A)=Sof(H47C)=Sof(H47D)=
 Sof(O3A)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=
 1-FVAR(3)
 Sof(O3)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(C49)=Sof(H49B)=Sof(H49A)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(3)
        4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C22(H22A,H22B), C47(H47A,H47B), C20(H20A,
 H20B), C49(H49B,H49A), C53(H53A,H53B), C51(H51A,H51B), C53A(H53C,H53D),
 C51A(H51C,H51D), C26A(H26C,H26D), C24A(H24C,H24D), C47A(H47C,H47D), C49A(H49C,
 H49D)
        4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C9(H9), C19(H19), C3(H3), C15(H15), C6(H6), C42(H42),
 C36(H36), C46(H46), C34(H34), C12(H12), C10(H10), C5(H5), C11(H11), C16(H16),
 C4(H4), C17(H17), C30(H30), C40(H40), C37(H37), C18(H18), C32(H32), C38(H38),
 C33(H33), C43(H43), C39(H39), C45(H45), C44(H44), C31(H31)
        4.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C50(H50A,H50B,
 H50C), C21(H21A,H21B,H21C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C), C54A(H54D,H54E,H54F), C52A(H52D,H52E,H52F), C27A(H27D,H27E,H27F),
 C25A(H25D,H25E,H25F), C48A(H48D,H48E,H48F), C50A(H50D,H50E,H50F)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.91208(2) 0.64537(2) 0.73124(2) 0.03073(7) Uani 1 1 d . . . . .
Ni2 Ni 0.58235(2) 0.41072(2) 0.73005(2) 0.03508(7) Uani 1 1 d . . . . .
O2 O 1.0576(3) 0.65790(10) 0.55705(18) 0.0431(7) Uani 0.829(4) 1 d . . P A 1
O1 O 0.63783(8) 0.65539(5) 0.67182(6) 0.0619(3) Uani 1 1 d . . . . .
O3 O 0.8335(11) 0.4150(7) 0.6744(8) 0.058(2) Uani 0.40(4) 1 d . . P B 1
C1 C 1.00852(9) 0.60751(4) 0.71769(6) 0.0320(3) Uani 1 1 d . . . . .
C2 C 1.02280(9) 0.57174(4) 0.67672(6) 0.0340(3) Uani 1 1 d . . . . .
C8 C 0.88651(9) 0.67791(4) 0.65251(7) 0.0352(3) Uani 1 1 d . . . . .
C28 C 0.48399(9) 0.44886(4) 0.71782(6) 0.0348(3) Uani 1 1 d . . . . .
C29 C 0.45963(9) 0.48462(4) 0.67696(6) 0.0365(3) Uani 1 1 d . . . . .
C14 C 0.82752(9) 0.66976(4) 0.78835(7) 0.0368(3) Uani 1 1 d . . . . .
C41 C 0.67757(9) 0.38553(5) 0.78835(7) 0.0407(3) Uani 1 1 d . . . . .
C7 C 0.96035(11) 0.55941(5) 0.62707(7) 0.0430(3) Uani 1 1 d . . . . .
H7 H 0.906481 0.574406 0.61957 0.052 Uiso 1 1 calc R U . . .
C13 C 0.83762(10) 0.66738(5) 0.59398(7) 0.0415(3) Uani 1 1 d . . . . .
H13 H 0.814382 0.640315 0.589328 0.05 Uiso 1 1 calc R U . . .
O4 O 0.36859(18) 0.41973(12) 0.55769(12) 0.0530(7) Uani 0.623(5) 1 d . . P C 1
C9 C 0.91959(10) 0.71875(5) 0.65303(7) 0.0413(3) Uani 1 1 d . . . . .
H9 H 0.95393 0.727994 0.690534 0.05 Uiso 1 1 calc R U . . .
C19 C 0.81128(11) 0.71247(5) 0.79257(8) 0.0467(3) Uani 1 1 d . . . . .
H19 H 0.849257 0.730732 0.772314 0.056 Uiso 1 1 calc R U . . .
C35 C 0.59700(10) 0.37955(5) 0.65035(7) 0.0425(3) Uani 1 1 d . . . . .
C3 C 1.10045(11) 0.54805(5) 0.68558(8) 0.0473(3) Uani 1 1 d . . . . .
H3 H 1.144435 0.555183 0.719023 0.057 Uiso 1 1 calc R U . . .
C15 C 0.76828(10) 0.64591(5) 0.82192(8) 0.0452(3) Uani 1 1 d . . . . .
H15 H 0.776531 0.616963 0.8231 0.054 Uiso 1 1 calc R U . . .
C6 C 0.97520(13) 0.52575(5) 0.58847(8) 0.0538(4) Uani 1 1 d . . . . .
H6 H 0.931423 0.518131 0.555177 0.065 Uiso 1 1 calc R U . . .
C42 C 0.75577(10) 0.40650(5) 0.81227(8) 0.0476(4) Uani 1 1 d . . . . .
H42 H 0.759999 0.435052 0.803561 0.057 Uiso 1 1 calc R U . . .
C36 C 0.63243(11) 0.39379(6) 0.59380(8) 0.0506(4) Uani 1 1 d . . . . .
H36 H 0.639617 0.422578 0.588767 0.061 Uiso 1 1 calc R U . . .
C46 C 0.67772(11) 0.34373(5) 0.80668(9) 0.0518(4) Uani 1 1 d . . . . .
H46 H 0.627189 0.327533 0.793175 0.062 Uiso 1 1 calc R U . . .
C34 C 0.50384(11) 0.49473(5) 0.62322(8) 0.0496(4) Uani 1 1 d . . . . .
H34 H 0.55213 0.478092 0.612521 0.06 Uiso 1 1 calc R U . . .
C12 C 0.82166(11) 0.69475(6) 0.54255(8) 0.0528(4) Uani 1 1 d . . . . .
H12 H 0.787732 0.686085 0.504507 0.063 Uiso 1 1 calc R U . . .
C10 C 0.90483(11) 0.74595(5) 0.60215(9) 0.0514(4) Uani 1 1 d . . . . .
H10 H 0.929217 0.772862 0.60536 0.062 Uiso 1 1 calc R U . . .
C5 C 1.05238(14) 0.50332(5) 0.59781(8) 0.0558(4) Uani 1 1 d . . . . .
H5 H 1.062573 0.480534 0.570952 0.067 Uiso 1 1 calc R U . . .
C11 C 0.85474(12) 0.73403(6) 0.54675(9) 0.0567(4) Uani 1 1 d . . . . .
H11 H 0.84336 0.75275 0.51208 0.068 Uiso 1 1 calc R U . . .
C16 C 0.69860(11) 0.66227(6) 0.85332(9) 0.0570(4) Uani 1 1 d . . . . .
H16 H 0.660001 0.644481 0.873907 0.068 Uiso 1 1 calc R U . . .
C4 C 1.11476(13) 0.51451(5) 0.64687(9) 0.0564(4) Uani 1 1 d . . . . .
H4 H 1.168065 0.499076 0.654189 0.068 Uiso 1 1 calc R U . . .
C17 C 0.68538(12) 0.70411(7) 0.85469(9) 0.0616(5) Uani 1 1 d . . . . .
H17 H 0.637715 0.71542 0.87583 0.074 Uiso 1 1 calc R U . . .
C30 C 0.39056(13) 0.51054(6) 0.69066(9) 0.0601(5) Uani 1 1 d . . . . .
H30 H 0.358748 0.504935 0.727019 0.072 Uiso 1 1 calc R U . . .
C40 C 0.58571(12) 0.33630(5) 0.65062(9) 0.0526(4) Uani 1 1 d . . . . .
H40 H 0.560432 0.324224 0.68627 0.063 Uiso 1 1 calc R U . . .
C37 C 0.65751(12) 0.36800(7) 0.54484(9) 0.0601(5) Uani 1 1 d . . . . .
H37 H 0.682135 0.379507 0.508483 0.072 Uiso 1 1 calc R U . . .
C18 C 0.74256(13) 0.72925(6) 0.82484(9) 0.0596(4) Uani 1 1 d . . . . .
H18 H 0.735209 0.758221 0.826211 0.072 Uiso 1 1 calc R U . . .
C32 C 0.41085(14) 0.55301(6) 0.59892(10) 0.0624(5) Uani 1 1 d . . . . .
H32 H 0.393584 0.575767 0.572186 0.075 Uiso 1 1 calc R U . . .
C38 C 0.64691(13) 0.32650(7) 0.54889(10) 0.0655(5) Uani 1 1 d . . . . .
H38 H 0.66487 0.308914 0.516055 0.079 Uiso 1 1 calc R U . . .
C33 C 0.47945(14) 0.52834(6) 0.58490(9) 0.0596(4) Uani 1 1 d . . . . .
H33 H 0.510913 0.534235 0.548477 0.072 Uiso 1 1 calc R U . . .
C43 C 0.82691(11) 0.38763(7) 0.84787(9) 0.0606(5) Uani 1 1 d . . . . .
H43 H 0.878325 0.40318 0.861568 0.073 Uiso 1 1 calc R U . . .
C39 C 0.60944(13) 0.31048(6) 0.60179(11) 0.0647(5) Uani 1 1 d . . . . .
H39 H 0.599886 0.281711 0.604742 0.078 Uiso 1 1 calc R U . . .
C45 C 0.74746(13) 0.32495(6) 0.84327(10) 0.0651(5) Uani 1 1 d . . . . .
H45 H 0.743006 0.296802 0.854655 0.078 Uiso 1 1 calc R U . . .
C44 C 0.82294(13) 0.34671(7) 0.86319(10) 0.0674(5) Uani 1 1 d . . . . .
H44 H 0.871394 0.333644 0.887104 0.081 Uiso 1 1 calc R U . . .
C31 C 0.36694(15) 0.54441(7) 0.65252(11) 0.0743(6) Uani 1 1 d . . . . .
H31 H 0.320043 0.561814 0.663491 0.089 Uiso 1 1 calc R U . . .
C24 C 1.11918(16) 0.68620(8) 0.53478(12) 0.0519(6) Uani 0.829(4) 1 d . . P A 1
H24A H 1.168135 0.670798 0.51713 0.062 Uiso 0.829(4) 1 calc R U P A 1
H24B H 1.145077 0.70273 0.571564 0.062 Uiso 0.829(4) 1 calc R U P A 1
C26 C 1.02699(16) 0.62661(7) 0.51173(10) 0.0574(6) Uani 0.829(4) 1 d . . P A 1
H26A H 1.006636 0.639841 0.470345 0.069 Uiso 0.829(4) 1 calc R U P A 1
H26B H 0.975325 0.612434 0.527865 0.069 Uiso 0.829(4) 1 calc R U P A 1
C25 C 1.0777(3) 0.71480(10) 0.48356(15) 0.0656(9) Uani 0.829(4) 1 d . . P A 1
H25A H 1.054163 0.698711 0.446213 0.098 Uiso 0.829(4) 1 calc R U P A 1
H25B H 1.122782 0.73402 0.470532 0.098 Uiso 0.829(4) 1 calc R U P A 1
H25C H 1.029244 0.730214 0.500744 0.098 Uiso 0.829(4) 1 calc R U P A 1
C22 C 0.60488(18) 0.61538(9) 0.68696(14) 0.0920(8) Uani 1 1 d . . . . .
H22A H 0.550985 0.609041 0.65826 0.11 Uiso 1 1 calc R U . . .
H22B H 0.58859 0.615021 0.731904 0.11 Uiso 1 1 calc R U . . .
C23 C 0.6738(2) 0.58417(8) 0.67871(12) 0.0936(9) Uani 1 1 d . . . . .
H23A H 0.690153 0.584807 0.634285 0.14 Uiso 1 1 calc R U . . .
H23B H 0.650729 0.556889 0.688205 0.14 Uiso 1 1 calc R U . . .
H23C H 0.726341 0.590064 0.708172 0.14 Uiso 1 1 calc R U . . .
C27 C 1.0979(3) 0.59486(15) 0.5000(2) 0.0773(11) Uani 0.829(4) 1 d . . P A 1
H27A H 1.07094 0.572296 0.473997 0.116 Uiso 0.829(4) 1 calc R U P A 1
H27B H 1.123732 0.584089 0.541257 0.116 Uiso 0.829(4) 1 calc R U P A 1
H27C H 1.144586 0.60777 0.477049 0.116 Uiso 0.829(4) 1 calc R U P A 1
C50 C 0.8704(18) 0.3442(9) 0.6830(12) 0.094(7) Uani 0.40(4) 1 d . . P B 1
H50A H 0.827579 0.3415 0.71543 0.141 Uiso 0.40(4) 1 calc R U P B 1
H50B H 0.918914 0.324457 0.692149 0.141 Uiso 0.40(4) 1 calc R U P B 1
H50C H 0.840599 0.338544 0.640274 0.141 Uiso 0.40(4) 1 calc R U P B 1
C47 C 0.8623(14) 0.4573(7) 0.6799(9) 0.092(5) Uani 0.40(4) 1 d . U P B 1
H47A H 0.881201 0.464042 0.725238 0.11 Uiso 0.40(4) 1 calc R U P B 1
H47B H 0.913156 0.461995 0.653815 0.11 Uiso 0.40(4) 1 calc R U P B 1
C20 C 0.57288(15) 0.68691(11) 0.67024(17) 0.1038(10) Uani 1 1 d . . . . .
H20A H 0.548595 0.688944 0.712701 0.125 Uiso 1 1 calc R U . . .
H20B H 0.523354 0.680171 0.637752 0.125 Uiso 1 1 calc R U . . .
C49 C 0.9079(15) 0.3876(9) 0.6845(11) 0.079(4) Uani 0.40(4) 1 d . . P B 1
H49B H 0.941144 0.393172 0.726563 0.095 Uiso 0.40(4) 1 calc R U P B 1
H49A H 0.948647 0.391226 0.650241 0.095 Uiso 0.40(4) 1 calc R U P B 1
C21 C 0.6132(2) 0.72703(9) 0.65387(15) 0.0963(8) Uani 1 1 d . . . . .
H21A H 0.641885 0.724235 0.613715 0.144 Uiso 1 1 calc R U . . .
H21B H 0.65757 0.735163 0.688593 0.144 Uiso 1 1 calc R U . . .
H21C H 0.566672 0.748046 0.648561 0.144 Uiso 1 1 calc R U . . .
C53 C 0.3010(3) 0.45380(12) 0.5529(2) 0.0583(9) Uani 0.623(5) 1 d . . P C 1
H53A H 0.242056 0.441428 0.557822 0.07 Uiso 0.623(5) 1 calc R U P C 1
H53B H 0.314516 0.472376 0.590009 0.07 Uiso 0.623(5) 1 calc R U P C 1
C48 C 0.7923(19) 0.4812(9) 0.6581(16) 0.120(8) Uani 0.40(4) 1 d . . P B 1
H48A H 0.774434 0.47436 0.613061 0.18 Uiso 0.40(4) 1 calc R U P B 1
H48B H 0.809574 0.510204 0.661234 0.18 Uiso 0.40(4) 1 calc R U P B 1
H48C H 0.742399 0.476253 0.684133 0.18 Uiso 0.40(4) 1 calc R U P B 1
C52 C 0.4087(3) 0.35367(15) 0.5244(3) 0.0757(12) Uani 0.623(5) 1 d . . P C 1
H52A H 0.403361 0.336283 0.485903 0.114 Uiso 0.623(5) 1 calc R U P C 1
H52B H 0.396626 0.337217 0.561998 0.114 Uiso 0.623(5) 1 calc R U P C 1
H52C H 0.469019 0.364915 0.53056 0.114 Uiso 0.623(5) 1 calc R U P C 1
Li2 Li 1.03401(16) 0.65524(8) 0.64961(12) 0.0406(5) Uani 1 1 d . . . . .
C51 C 0.3370(3) 0.39138(15) 0.5155(2) 0.0907(15) Uani 0.623(5) 1 d . U P C 1
H51A H 0.333521 0.402304 0.471115 0.109 Uiso 0.623(5) 1 calc R U P C 1
H51B H 0.277122 0.382146 0.525218 0.109 Uiso 0.623(5) 1 calc R U P C 1
Li4 Li 0.44021(19) 0.40490(9) 0.64644(14) 0.0501(6) Uani 1 1 d . . . . .
Li1 Li 0.76010(17) 0.66694(11) 0.69246(14) 0.0540(7) Uani 1 1 d . . . . .
Li3 Li 0.7273(2) 0.39328(12) 0.69410(16) 0.0627(8) Uani 1 1 d . . . . .
C54 C 0.2931(3) 0.47876(14) 0.49528(19) 0.0845(13) Uani 0.623(5) 1 d . . P C 1
H54A H 0.271041 0.461821 0.458494 0.127 Uiso 0.623(5) 1 calc R U P C 1
H54B H 0.351482 0.490013 0.487677 0.127 Uiso 0.623(5) 1 calc R U P C 1
H54C H 0.251466 0.501349 0.500667 0.127 Uiso 0.623(5) 1 calc R U P C 1
O4A O 0.3914(4) 0.39960(19) 0.5598(2) 0.0629(13) Uani 0.377(5) 1 d . . P C 2
C54A C 0.2473(7) 0.4424(4) 0.5160(4) 0.126(4) Uani 0.377(5) 1 d . . P C 2
H54D H 0.240492 0.437146 0.469589 0.189 Uiso 0.377(5) 1 calc R U P C 2
H54E H 0.22166 0.469299 0.524835 0.189 Uiso 0.377(5) 1 calc R U P C 2
H54F H 0.216352 0.420993 0.538395 0.189 Uiso 0.377(5) 1 calc R U P C 2
C52A C 0.4277(8) 0.3491(4) 0.4862(6) 0.126(5) Uani 0.377(5) 1 d . U P C 2
H52D H 0.397969 0.329198 0.512339 0.188 Uiso 0.377(5) 1 calc R U P C 2
H52E H 0.491682 0.343438 0.489475 0.188 Uiso 0.377(5) 1 calc R U P C 2
H52F H 0.403707 0.346846 0.44124 0.188 Uiso 0.377(5) 1 calc R U P C 2
C53A C 0.3373(9) 0.4422(4) 0.5375(6) 0.116(4) Uani 0.377(5) 1 d . U P C 2
H53C H 0.344475 0.461275 0.574538 0.139 Uiso 0.377(5) 1 calc R U P C 2
H53D H 0.369325 0.454629 0.502889 0.139 Uiso 0.377(5) 1 calc R U P C 2
C51A C 0.4162(12) 0.3806(5) 0.5039(5) 0.154(5) Uani 0.377(5) 1 d . U P C 2
H51C H 0.372273 0.391652 0.470404 0.184 Uiso 0.377(5) 1 calc R U P C 2
H51D H 0.472607 0.394661 0.496763 0.184 Uiso 0.377(5) 1 calc R U P C 2
C26A C 1.1153(9) 0.6178(4) 0.5405(6) 0.065(3) Uani 0.171(4) 1 d . U P A 2
H26C H 1.128406 0.595518 0.572209 0.078 Uiso 0.171(4) 1 calc R U P A 2
H26D H 1.172288 0.629896 0.529787 0.078 Uiso 0.171(4) 1 calc R U P A 2
C24A C 1.0488(12) 0.6812(6) 0.5217(9) 0.090(5) Uani 0.171(4) 1 d . U P A 2
H24C H 1.017246 0.670013 0.481966 0.108 Uiso 0.171(4) 1 calc R U P A 2
H24D H 1.006778 0.699959 0.540978 0.108 Uiso 0.171(4) 1 calc R U P A 2
C27A C 1.0656(19) 0.6005(10) 0.4804(12) 0.098(8) Uani 0.171(4) 1 d . U P A 2
H27D H 1.093569 0.610173 0.442477 0.147 Uiso 0.171(4) 1 calc R U P A 2
H27E H 1.003654 0.609826 0.477854 0.147 Uiso 0.171(4) 1 calc R U P A 2
H27F H 1.067375 0.570446 0.481923 0.147 Uiso 0.171(4) 1 calc R U P A 2
C25A C 1.1175(14) 0.7049(6) 0.5033(9) 0.077(5) Uani 0.171(4) 1 d . . P A 2
H25D H 1.094678 0.731968 0.489256 0.115 Uiso 0.171(4) 1 calc R U P A 2
H25E H 1.144481 0.691479 0.467739 0.115 Uiso 0.171(4) 1 calc R U P A 2
H25F H 1.162336 0.708319 0.539734 0.115 Uiso 0.171(4) 1 calc R U P A 2
O2A O 1.0646(15) 0.6470(5) 0.5659(10) 0.041(3) Uani 0.171(4) 1 d . U P A 2
C48A C 0.8029(12) 0.4768(5) 0.6718(7) 0.095(3) Uani 0.60(4) 1 d . . P B 2
H48D H 0.782037 0.475482 0.626115 0.142 Uiso 0.60(4) 1 calc R U P B 2
H48E H 0.825421 0.504464 0.682289 0.142 Uiso 0.60(4) 1 calc R U P B 2
H48F H 0.753614 0.470525 0.697837 0.142 Uiso 0.60(4) 1 calc R U P B 2
C47A C 0.8794(8) 0.4446(5) 0.6867(5) 0.076(3) Uani 0.60(4) 1 d . . P B 2
H47C H 0.92907 0.450743 0.660117 0.092 Uiso 0.60(4) 1 calc R U P B 2
H47D H 0.902201 0.44665 0.732508 0.092 Uiso 0.60(4) 1 calc R U P B 2
O3A O 0.8474(8) 0.4041(4) 0.6732(5) 0.0549(18) Uani 0.60(4) 1 d . . P B 2
C49A C 0.9082(8) 0.3722(6) 0.6832(7) 0.078(3) Uani 0.60(4) 1 d . . P B 2
H49C H 0.940182 0.375418 0.726389 0.093 Uiso 0.60(4) 1 calc R U P B 2
H49D H 0.952523 0.374312 0.651069 0.093 Uiso 0.60(4) 1 calc R U P B 2
C50A C 0.8675(10) 0.3317(5) 0.6787(8) 0.077(3) Uani 0.60(4) 1 d . . P B 2
H50D H 0.830844 0.327738 0.714734 0.115 Uiso 0.60(4) 1 calc R U P B 2
H50E H 0.914111 0.310673 0.680301 0.115 Uiso 0.60(4) 1 calc R U P B 2
H50F H 0.830255 0.329417 0.638062 0.115 Uiso 0.60(4) 1 calc R U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ni1 2.7033(4) 2_756 ?
Ni1 C1 1.9677(13) 2_756 ?
Ni1 C1 1.9466(13) . ?
Ni1 C8 1.9649(14) . ?
Ni1 C14 1.9856(14) . ?
Ni1 Li2 2.633(2) . ?
Ni1 Li2 2.569(2) 2_756 ?
Ni1 Li1 2.469(3) . ?
Ni2 Ni2 2.6900(5) 2_656 ?
Ni2 C28 1.9354(14) . ?
Ni2 C28 1.9785(14) 2_656 ?
Ni2 C41 1.9798(15) . ?
Ni2 C35 1.9768(15) . ?
Ni2 Li4 2.636(3) 2_656 ?
Ni2 Li4 2.654(3) . ?
Ni2 Li3 2.440(3) . ?
O2 C24 1.415(5) . ?
O2 C26 1.439(5) . ?
O2 Li2 1.996(5) . ?
O1 C22 1.439(3) . ?
O1 C20 1.418(3) . ?
O1 Li1 1.897(3) . ?
O3 C47 1.44(2) . ?
O3 C49 1.44(2) . ?
O3 Li3 1.832(16) . ?
C1 C1 1.394(3) 2_756 ?
C1 C2 1.4710(18) . ?
C1 Li2 2.162(3) . ?
C2 C7 1.399(2) . ?
C2 C3 1.402(2) . ?
C2 Li2 2.784(3) . ?
C8 C13 1.4141(19) . ?
C8 C9 1.419(2) . ?
C8 Li2 2.352(3) . ?
C8 Li1 2.177(3) . ?
C28 C28 1.388(3) 2_656 ?
C28 C29 1.4708(19) . ?
C28 Li4 2.129(3) . ?
C29 C34 1.393(2) . ?
C29 C30 1.390(2) . ?
C29 Li4 2.681(3) . ?
C14 C19 1.415(2) . ?
C14 C15 1.415(2) . ?
C14 Li2 2.410(3) 2_756 ?
C14 Li1 2.168(3) . ?
C41 C42 1.417(2) . ?
C41 C46 1.413(2) . ?
C41 Li4 2.414(3) 2_656 ?
C41 Li3 2.179(3) . ?
C7 H7 0.95 . ?
C7 C6 1.389(2) . ?
C13 H13 0.95 . ?
C13 C12 1.400(2) . ?
C13 Li1 2.451(3) . ?
O4 C53 1.505(5) . ?
O4 C51 1.334(5) . ?
O4 Li4 2.119(4) . ?
C9 H9 0.95 . ?
C9 C10 1.386(2) . ?
C9 Li2 2.698(3) . ?
C19 H19 0.95 . ?
C19 C18 1.396(2) . ?
C19 Li1 2.623(3) . ?
C35 C36 1.415(2) . ?
C35 C40 1.418(2) . ?
C35 Li4 2.502(3) . ?
C35 Li3 2.144(3) . ?
C3 H3 0.95 . ?
C3 C4 1.386(2) . ?
C15 H15 0.95 . ?
C15 C16 1.392(2) . ?
C15 Li1 2.780(3) . ?
C6 H6 0.95 . ?
C6 C5 1.375(3) . ?
C42 H42 0.95 . ?
C42 C43 1.395(2) . ?
C42 Li3 2.504(4) . ?
C36 H36 0.95 . ?
C36 C37 1.399(2) . ?
C36 Li3 2.433(4) . ?
C46 H46 0.95 . ?
C46 C45 1.388(2) . ?
C34 H34 0.95 . ?
C34 C33 1.386(2) . ?
C12 H12 0.95 . ?
C12 C11 1.372(3) . ?
C10 H10 0.95 . ?
C10 C11 1.382(3) . ?
C5 H5 0.95 . ?
C5 C4 1.379(3) . ?
C11 H11 0.95 . ?
C16 H16 0.95 . ?
C16 C17 1.377(3) . ?
C4 H4 0.95 . ?
C17 H17 0.95 . ?
C17 C18 1.377(3) . ?
C30 H30 0.95 . ?
C30 C31 1.388(3) . ?
C40 H40 0.95 . ?
C40 C39 1.391(3) . ?
C37 H37 0.95 . ?
C37 C38 1.363(3) . ?
C18 H18 0.95 . ?
C32 H32 0.95 . ?
C32 C33 1.362(3) . ?
C32 C31 1.377(3) . ?
C38 H38 0.95 . ?
C38 C39 1.385(3) . ?
C33 H33 0.95 . ?
C43 H43 0.95 . ?
C43 C44 1.372(3) . ?
C39 H39 0.95 . ?
C45 H45 0.95 . ?
C45 C44 1.375(3) . ?
C44 H44 0.95 . ?
C31 H31 0.95 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24 C25 1.512(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C26 C27 1.523(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22 C23 1.475(4) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C50 C49 1.52(2) . ?
C50 Li3 2.71(2) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 C48 1.36(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 C21 1.493(4) . ?
C49 H49B 0.99 . ?
C49 H49A 0.99 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 C54 1.447(6) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C52 C51 1.636(8) . ?
Li2 O2A 1.87(2) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
Li4 O4A 1.901(5) . ?
Li3 O3A 1.934(10) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
O4A C53A 1.655(14) . ?
O4A C51A 1.400(14) . ?
C54A H54D 0.98 . ?
C54A H54E 0.98 . ?
C54A H54F 0.98 . ?
C54A C53A 1.395(15) . ?
C52A H52D 0.98 . ?
C52A H52E 0.98 . ?
C52A H52F 0.98 . ?
C52A C51A 1.107(17) . ?
C53A H53C 0.99 . ?
C53A H53D 0.99 . ?
C51A H51C 0.99 . ?
C51A H51D 0.99 . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C26A C27A 1.51(3) . ?
C26A O2A 1.36(2) . ?
C24A H24C 0.99 . ?
C24A H24D 0.99 . ?
C24A C25A 1.38(2) . ?
C24A O2A 1.451(19) . ?
C27A H27D 0.98 . ?
C27A H27E 0.98 . ?
C27A H27F 0.98 . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?
C48A H48D 0.98 . ?
C48A H48E 0.98 . ?
C48A H48F 0.98 . ?
C48A C47A 1.57(2) . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C47A O3A 1.426(12) . ?
O3A C49A 1.388(12) . ?
C49A H49C 0.99 . ?
C49A H49D 0.99 . ?
C49A C50A 1.454(15) . ?
C50A H50D 0.98 . ?
C50A H50E 0.98 . ?
C50A H50F 0.98 . ?

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
C1 Ni1 Ni1 46.65(4) . 2_756 ?
C1 Ni1 Ni1 46.00(4) 2_756 2_756 ?
C1 Ni1 C1 41.73(7) . 2_756 ?
C1 Ni1 C8 108.38(5) . . ?
C1 Ni1 C14 108.57(6) 2_756 . ?
C1 Ni1 C14 150.21(6) . . ?
C1 Ni1 Li2 89.97(7) 2_756 . ?
C1 Ni1 Li2 92.34(7) . 2_756 ?
C1 Ni1 Li2 55.00(7) 2_756 2_756 ?
C1 Ni1 Li2 53.83(7) . . ?
C1 Ni1 Li1 149.50(8) 2_756 . ?
C1 Ni1 Li1 144.91(9) . . ?
C8 Ni1 Ni1 111.09(4) . 2_756 ?
C8 Ni1 C1 149.00(6) . 2_756 ?
C8 Ni1 C14 101.32(6) . . ?
C8 Ni1 Li2 59.43(7) . . ?
C8 Ni1 Li2 139.91(7) . 2_756 ?
C8 Ni1 Li1 57.47(8) . . ?
C14 Ni1 Ni1 119.50(4) . 2_756 ?
C14 Ni1 Li2 149.43(7) . . ?
C14 Ni1 Li2 62.33(7) . 2_756 ?
C14 Ni1 Li1 57.02(8) . . ?
Li2 Ni1 Ni1 57.55(5) . 2_756 ?
Li2 Ni1 Ni1 59.86(6) 2_756 2_756 ?
Li2 Ni1 Li2 115.45(6) 2_756 . ?
Li1 Ni1 Ni1 163.20(8) . 2_756 ?
Li1 Ni1 Li2 115.80(9) . . ?
Li1 Ni1 Li2 119.35(9) . 2_756 ?
C28 Ni2 Ni2 45.92(4) 2_656 2_656 ?
C28 Ni2 Ni2 47.25(4) . 2_656 ?
C28 Ni2 C28 41.52(8) . 2_656 ?
C28 Ni2 C41 148.77(6) . . ?
C28 Ni2 C41 107.28(6) 2_656 . ?
C28 Ni2 C35 110.98(6) . . ?
C28 Ni2 Li4 52.47(7) . . ?
C28 Ni2 Li4 52.64(7) 2_656 2_656 ?
C28 Ni2 Li4 89.26(7) 2_656 . ?
C28 Ni2 Li4 90.74(7) . 2_656 ?
C28 Ni2 Li3 143.79(10) . . ?
C28 Ni2 Li3 145.56(10) 2_656 . ?
C41 Ni2 Ni2 116.86(4) . 2_656 ?
C41 Ni2 Li4 61.13(7) . 2_656 ?
C41 Ni2 Li4 151.42(8) . . ?
C41 Ni2 Li3 57.97(9) . . ?
C35 Ni2 Ni2 115.70(5) . 2_656 ?
C35 Ni2 C28 152.01(6) . 2_656 ?
C35 Ni2 C41 100.19(6) . . ?
C35 Ni2 Li4 63.44(7) . . ?
C35 Ni2 Li4 145.00(8) . 2_656 ?
C35 Ni2 Li3 56.90(9) . . ?
Li4 Ni2 Ni2 59.78(6) 2_656 2_656 ?
Li4 Ni2 Ni2 59.10(6) . 2_656 ?
Li4 Ni2 Li4 118.21(7) 2_656 . ?
Li3 Ni2 Ni2 166.55(9) . 2_656 ?
Li3 Ni2 Li4 118.50(10) . . ?
Li3 Ni2 Li4 118.59(10) . 2_656 ?
C24 O2 C26 115.3(3) . . ?
C24 O2 Li2 121.5(3) . . ?
C26 O2 Li2 122.1(3) . . ?
C22 O1 Li1 118.53(18) . . ?
C20 O1 C22 114.1(2) . . ?
C20 O1 Li1 121.33(19) . . ?
C47 O3 Li3 127.9(11) . . ?
C49 O3 C47 110.7(15) . . ?
C49 O3 Li3 114.6(14) . . ?
Ni1 C1 Ni1 87.35(5) . 2_756 ?
Ni1 C1 Li2 79.53(8) . . ?
Ni1 C1 Li2 76.80(8) 2_756 . ?
C1 C1 Ni1 69.94(8) 2_756 . ?
C1 C1 Ni1 68.32(8) 2_756 2_756 ?
C1 C1 C2 127.64(7) 2_756 . ?
C1 C1 Li2 133.92(8) 2_756 . ?
C2 C1 Ni1 134.21(10) . 2_756 ?
C2 C1 Ni1 137.22(10) . . ?
C2 C1 Li2 98.23(11) . . ?
C1 C2 Li2 50.23(8) . . ?
C7 C2 C1 122.31(13) . . ?
C7 C2 C3 116.30(13) . . ?
C7 C2 Li2 100.28(10) . . ?
C3 C2 C1 121.40(13) . . ?
C3 C2 Li2 119.91(11) . . ?
Ni1 C8 Li2 74.57(7) . . ?
Ni1 C8 Li1 72.98(9) . . ?
C13 C8 Ni1 129.96(11) . . ?
C13 C8 C9 112.99(13) . . ?
C13 C8 Li2 109.10(11) . . ?
C13 C8 Li1 83.17(11) . . ?
C9 C8 Ni1 117.03(10) . . ?
C9 C8 Li2 87.73(11) . . ?
C9 C8 Li1 118.05(14) . . ?
Li1 C8 Li2 145.27(12) . . ?
Ni2 C28 Ni2 86.83(5) . 2_656 ?
Ni2 C28 Li4 79.75(10) 2_656 . ?
Ni2 C28 Li4 81.39(9) . . ?
C28 C28 Ni2 67.58(8) 2_656 2_656 ?
C28 C28 Ni2 70.90(8) 2_656 . ?
C28 C28 C29 127.60(7) 2_656 . ?
C28 C28 Li4 137.61(9) 2_656 . ?
C29 C28 Ni2 134.57(10) . 2_656 ?
C29 C28 Ni2 137.28(11) . . ?
C29 C28 Li4 94.51(12) . . ?
C28 C29 Li4 52.34(9) . . ?
C34 C29 C28 122.70(13) . . ?
C34 C29 Li4 95.01(12) . . ?
C30 C29 C28 121.04(14) . . ?
C30 C29 C34 116.26(14) . . ?
C30 C29 Li4 124.55(14) . . ?
Ni1 C14 Li2 70.80(7) . 2_756 ?
Ni1 C14 Li1 72.79(9) . . ?
C19 C14 Ni1 123.62(11) . . ?
C19 C14 Li2 107.82(11) . 2_756 ?
C19 C14 Li1 91.65(13) . . ?
C15 C14 Ni1 122.99(11) . . ?
C15 C14 C19 112.81(13) . . ?
C15 C14 Li2 100.54(12) . 2_756 ?
C15 C14 Li1 99.62(12) . . ?
Li1 C14 Li2 143.58(12) . 2_756 ?
Ni2 C41 Li4 72.97(8) . 2_656 ?
Ni2 C41 Li3 71.67(10) . . ?
C42 C41 Ni2 123.81(12) . . ?
C42 C41 Li4 107.92(13) . 2_656 ?
C42 C41 Li3 85.47(13) . . ?
C46 C41 Ni2 123.31(12) . . ?
C46 C41 C42 112.71(14) . . ?
C46 C41 Li4 94.76(12) . 2_656 ?
C46 C41 Li3 111.28(16) . . ?
Li3 C41 Li4 143.71(13) . 2_656 ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.58(15) . . ?
C6 C7 H7 119.2 . . ?
C8 C13 H13 118.3 . . ?
C8 C13 Li1 61.88(10) . . ?
C12 C13 C8 123.44(15) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 Li1 125.71(14) . . ?
Li1 C13 H13 83.2 . . ?
C53 O4 Li4 121.2(2) . . ?
C51 O4 C53 105.3(3) . . ?
C51 O4 Li4 123.1(3) . . ?
C8 C9 H9 118 . . ?
C8 C9 Li2 60.57(9) . . ?
C10 C9 C8 123.98(14) . . ?
C10 C9 H9 118 . . ?
C10 C9 Li2 122.01(12) . . ?
Li2 C9 H9 87.6 . . ?
C14 C19 H19 118.2 . . ?
C14 C19 Li1 55.71(10) . . ?
C18 C19 C14 123.65(17) . . ?
C18 C19 H19 118.2 . . ?
C18 C19 Li1 115.14(13) . . ?
Li1 C19 H19 98.4 . . ?
Ni2 C35 Li4 71.60(8) . . ?
Ni2 C35 Li3 72.51(10) . . ?
C36 C35 Ni2 127.69(12) . . ?
C36 C35 C40 112.49(14) . . ?
C36 C35 Li4 106.82(13) . . ?
C36 C35 Li3 83.58(13) . . ?
C40 C35 Ni2 118.94(12) . . ?
C40 C35 Li4 102.34(12) . . ?
C40 C35 Li3 108.15(15) . . ?
Li3 C35 Li4 140.93(14) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.77(16) . . ?
C4 C3 H3 119.1 . . ?
C14 C15 H15 118 . . ?
C14 C15 Li1 50.27(9) . . ?
C16 C15 C14 123.97(16) . . ?
C16 C15 H15 118 . . ?
C16 C15 Li1 113.02(14) . . ?
Li1 C15 H15 105.3 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.89(16) . . ?
C5 C6 H6 119.6 . . ?
C41 C42 H42 118.1 . . ?
C41 C42 Li3 60.18(11) . . ?
C43 C42 C41 123.79(17) . . ?
C43 C42 H42 118.1 . . ?
C43 C42 Li3 120.56(15) . . ?
Li3 C42 H42 89.3 . . ?
C35 C36 H36 118 . . ?
C35 C36 Li3 61.11(11) . . ?
C37 C36 C35 123.93(17) . . ?
C37 C36 H36 118 . . ?
C37 C36 Li3 116.62(15) . . ?
Li3 C36 H36 92.1 . . ?
C41 C46 H46 118.1 . . ?
C45 C46 C41 123.79(17) . . ?
C45 C46 H46 118.1 . . ?
C29 C34 H34 119 . . ?
C33 C34 C29 121.92(16) . . ?
C33 C34 H34 119 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.39(15) . . ?
C11 C12 H12 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.16(16) . . ?
C11 C10 H10 119.9 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.79(15) . . ?
C4 C5 H5 120.6 . . ?
C12 C11 C10 119.01(15) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.32(17) . . ?
C17 C16 H16 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.66(17) . . ?
C5 C4 H4 119.7 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.71(16) . . ?
C18 C17 H17 120.6 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.62(17) . . ?
C31 C30 H30 119.2 . . ?
C35 C40 H40 118 . . ?
C39 C40 C35 123.91(18) . . ?
C39 C40 H40 118 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.53(18) . . ?
C38 C37 H37 119.7 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.47(18) . . ?
C17 C18 H18 119.8 . . ?
C33 C32 H32 120.6 . . ?
C33 C32 C31 118.86(16) . . ?
C31 C32 H32 120.6 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.72(17) . . ?
C39 C38 H38 120.6 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.70(17) . . ?
C32 C33 H33 119.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.28(18) . . ?
C44 C43 H43 119.9 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.35(19) . . ?
C38 C39 H39 119.8 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.63(19) . . ?
C44 C45 H45 119.7 . . ?
C43 C44 C45 118.74(17) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.61(18) . . ?
C32 C31 H31 119.7 . . ?
O2 C24 H24A 109 . . ?
O2 C24 H24B 109 . . ?
O2 C24 C25 112.9(3) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109 . . ?
C25 C24 H24B 109 . . ?
O2 C26 H26A 108.9 . . ?
O2 C26 H26B 108.9 . . ?
O2 C26 C27 113.3(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C22 H22A 109.7 . . ?
O1 C22 H22B 109.7 . . ?
O1 C22 C23 109.7(2) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49 C50 Li3 75.4(12) . . ?
Li3 C50 H50A 54.2 . . ?
Li3 C50 H50B 162.9 . . ?
Li3 C50 H50C 83.1 . . ?
O3 C47 H47A 110.2 . . ?
O3 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 O3 107.4(16) . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
O1 C20 H20A 109.6 . . ?
O1 C20 H20B 109.6 . . ?
O1 C20 C21 110.1(2) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
O3 C49 C50 106.8(18) . . ?
O3 C49 H49B 110.4 . . ?
O3 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C50 C49 H49A 110.4 . . ?
H49B C49 H49A 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C53 H53A 107.7 . . ?
O4 C53 H53B 107.7 . . ?
H53A C53 H53B 107.1 . . ?
C54 C53 O4 118.4(3) . . ?
C54 C53 H53A 107.7 . . ?
C54 C53 H53B 107.7 . . ?
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 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
Ni1 Li2 Ni1 62.60(6) 2_756 . ?
Ni1 Li2 C2 72.02(7) . . ?
Ni1 Li2 C2 72.60(7) 2_756 . ?
Ni1 Li2 C9 102.75(9) 2_756 . ?
Ni1 Li2 C9 65.89(7) . . ?
O2 Li2 Ni1 150.94(18) . 2_756 ?
O2 Li2 Ni1 145.49(18) . . ?
O2 Li2 C1 136.37(17) . . ?
O2 Li2 C2 104.95(14) . . ?
O2 Li2 C8 105.02(17) . . ?
O2 Li2 C14 107.03(17) . 2_756 ?
O2 Li2 C9 99.22(14) . . ?
C1 Li2 Ni1 48.21(6) . 2_756 ?
C1 Li2 Ni1 46.63(6) . . ?
C1 Li2 C2 31.53(6) . . ?
C1 Li2 C8 89.20(10) . . ?
C1 Li2 C14 89.03(10) . 2_756 ?
C1 Li2 C9 112.48(11) . . ?
C8 Li2 Ni1 103.68(10) . 2_756 ?
C8 Li2 Ni1 46.00(6) . . ?
C8 Li2 C2 103.10(10) . . ?
C8 Li2 C14 134.81(12) . 2_756 ?
C8 Li2 C9 31.71(6) . . ?
C14 Li2 Ni1 46.87(6) 2_756 2_756 ?
C14 Li2 Ni1 107.40(10) 2_756 . ?
C14 Li2 C2 98.47(9) 2_756 . ?
C14 Li2 C9 111.33(11) 2_756 . ?
C9 Li2 C2 133.78(10) . . ?
O2A Li2 Ni1 146.3(7) . . ?
O2A Li2 C1 125.8(5) . . ?
O2A Li2 C2 94.3(5) . . ?
O2A Li2 C8 112.4(6) . . ?
O2A Li2 C9 110.2(5) . . ?
O4 C51 C52 104.4(3) . . ?
O4 C51 H51A 110.9 . . ?
O4 C51 H51B 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
Ni2 Li4 Ni2 61.13(6) 2_656 . ?
Ni2 Li4 C29 73.67(8) 2_656 . ?
Ni2 Li4 C29 73.08(7) . . ?
C28 Li4 Ni2 46.13(6) . . ?
C28 Li4 Ni2 47.61(7) . 2_656 ?
C28 Li4 C29 33.15(6) . . ?
C28 Li4 C41 88.89(11) . 2_656 ?
C28 Li4 C35 87.85(11) . . ?
C41 Li4 Ni2 45.91(6) 2_656 2_656 ?
C41 Li4 Ni2 103.97(11) 2_656 . ?
C41 Li4 C29 100.93(11) 2_656 . ?
C41 Li4 C35 129.53(14) 2_656 . ?
O4 Li4 Ni2 151.85(16) . . ?
O4 Li4 Ni2 137.68(15) . 2_656 ?
O4 Li4 C28 124.28(18) . . ?
O4 Li4 C29 91.41(15) . . ?
O4 Li4 C41 101.93(14) . 2_656 ?
O4 Li4 C35 120.94(15) . . ?
C35 Li4 Ni2 44.97(6) . . ?
C35 Li4 Ni2 101.14(11) . 2_656 ?
C35 Li4 C29 103.14(11) . . ?
O4A Li4 Ni2 149.0(2) . . ?
O4A Li4 C28 143.0(3) . . ?
O4A Li4 C29 109.8(2) . . ?
O4A Li4 C35 106.9(2) . . ?
Ni1 Li1 C19 72.39(8) . . ?
Ni1 Li1 C15 69.44(8) . . ?
O1 Li1 Ni1 151.31(19) . . ?
O1 Li1 C8 144.47(16) . . ?
O1 Li1 C14 126.06(15) . . ?
O1 Li1 C13 109.66(13) . . ?
O1 Li1 C19 120.47(15) . . ?
O1 Li1 C15 97.64(12) . . ?
C8 Li1 Ni1 49.55(7) . . ?
C8 Li1 C13 34.95(6) . . ?
C8 Li1 C19 90.25(11) . . ?
C8 Li1 C15 116.45(12) . . ?
C14 Li1 Ni1 50.19(7) . . ?
C14 Li1 C8 89.36(11) . . ?
C14 Li1 C13 123.61(13) . . ?
C14 Li1 C19 32.63(7) . . ?
C14 Li1 C15 30.12(6) . . ?
C13 Li1 Ni1 77.24(9) . . ?
C13 Li1 C19 122.37(13) . . ?
C13 Li1 C15 146.30(13) . . ?
C19 Li1 C15 51.63(7) . . ?
Ni2 Li3 C42 74.94(10) . . ?
Ni2 Li3 C50 154.8(6) . . ?
Ni2 Li3 C49 163.0(6) . . ?
O3 Li3 Ni2 143.6(7) . . ?
O3 Li3 C41 128.5(6) . . ?
O3 Li3 C35 140.7(6) . . ?
O3 Li3 C42 94.3(6) . . ?
O3 Li3 C36 105.5(6) . . ?
O3 Li3 C50 59.3(6) . . ?
O3 Li3 C49 28.2(5) . . ?
C41 Li3 Ni2 50.36(7) . . ?
C41 Li3 C42 34.34(7) . . ?
C41 Li3 C36 123.68(14) . . ?
C41 Li3 C50 110.3(6) . . ?
C41 Li3 C49 118.5(5) . . ?
C35 Li3 Ni2 50.59(8) . . ?
C35 Li3 C41 89.19(12) . . ?
C35 Li3 C42 121.95(14) . . ?
C35 Li3 C36 35.31(8) . . ?
C35 Li3 C50 123.3(7) . . ?
C35 Li3 C49 146.3(6) . . ?
C42 Li3 C50 96.6(6) . . ?
C42 Li3 C49 89.7(5) . . ?
C36 Li3 Ni2 77.63(10) . . ?
C36 Li3 C42 152.26(16) . . ?
C36 Li3 C50 110.2(6) . . ?
C36 Li3 C49 116.8(5) . . ?
C50 Li3 C49 32.3(5) . . ?
O3A Li3 Ni2 155.6(5) . . ?
O3A Li3 C41 128.8(4) . . ?
O3A Li3 C35 141.8(4) . . ?
O3A Li3 C42 96.1(3) . . ?
O3A Li3 C36 107.4(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53A O4A Li4 109.5(5) . . ?
C51A O4A Li4 136.3(7) . . ?
C51A O4A C53A 107.3(8) . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
O4A C53A H53C 106.7 . . ?
O4A C53A H53D 106.7 . . ?
C54A C53A O4A 122.6(11) . . ?
C54A C53A H53C 106.7 . . ?
C54A C53A H53D 106.7 . . ?
H53C C53A H53D 106.6 . . ?
O4A C51A H51C 102.5 . . ?
O4A C51A H51D 102.5 . . ?
C52A C51A O4A 138.4(17) . . ?
C52A C51A H51C 102.5 . . ?
C52A C51A H51D 102.5 . . ?
H51C C51A H51D 104.9 . . ?
H26C C26A H26D 108.3 . . ?
C27A C26A H26C 109.9 . . ?
C27A C26A H26D 109.9 . . ?
O2A C26A H26C 109.9 . . ?
O2A C26A H26D 109.9 . . ?
O2A C26A C27A 109.1(18) . . ?
H24C C24A H24D 106.7 . . ?
C25A C24A H24C 107 . . ?
C25A C24A H24D 107 . . ?
C25A C24A O2A 121(2) . . ?
O2A C24A H24C 107 . . ?
O2A C24A H24D 107 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C26A O2A Li2 131.3(11) . . ?
C26A O2A C24A 110.9(17) . . ?
C24A O2A Li2 116.4(14) . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
C48A C47A H47C 109.6 . . ?
C48A C47A H47D 109.6 . . ?
H47C C47A H47D 108.1 . . ?
O3A C47A C48A 110.3(8) . . ?
O3A C47A H47C 109.6 . . ?
O3A C47A H47D 109.6 . . ?
C47A O3A Li3 115.6(7) . . ?
C49A O3A Li3 116.9(8) . . ?
C49A O3A C47A 116.9(9) . . ?
O3A C49A H49C 108.9 . . ?
O3A C49A H49D 108.9 . . ?
O3A C49A C50A 113.3(12) . . ?
H49C C49A H49D 107.7 . . ?
C50A C49A H49C 108.9 . . ?
C50A C49A H49D 108.9 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?

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 C1 C2 C7 8.0(2) . . . . ?
Ni1 C1 C2 C7 -154.98(12) 2_756 . . . ?
Ni1 C1 C2 C3 25.0(2) 2_756 . . . ?
Ni1 C1 C2 C3 -171.93(12) . . . . ?
Ni1 C1 C2 Li2 -79.56(13) 2_756 . . . ?
Ni1 C1 C2 Li2 83.46(14) . . . . ?
Ni1 C8 C13 C12 177.10(12) . . . . ?
Ni1 C8 C13 Li1 60.99(14) . . . . ?
Ni1 C8 C9 C10 -177.89(13) . . . . ?
Ni1 C8 C9 Li2 71.39(9) . . . . ?
Ni1 C14 C19 C18 169.78(13) . . . . ?
Ni1 C14 C19 Li1 70.35(12) . . . . ?
Ni1 C14 C15 C16 -168.70(13) . . . . ?
Ni1 C14 C15 Li1 -75.65(13) . . . . ?
Ni1 Li2 O2A C26A 30(3) 2_756 . . . ?
Ni1 Li2 O2A C26A -99(2) . . . . ?
Ni1 Li2 O2A C24A 95.6(17) . . . . ?
Ni1 Li2 O2A C24A -134.8(13) 2_756 . . . ?
Ni2 C28 C29 C34 -148.66(14) 2_656 . . . ?
Ni2 C28 C29 C34 13.6(2) . . . . ?
Ni2 C28 C29 C30 -165.99(14) . . . . ?
Ni2 C28 C29 C30 31.8(2) 2_656 . . . ?
Ni2 C28 C29 Li4 -80.04(14) 2_656 . . . ?
Ni2 C28 C29 Li4 82.19(15) . . . . ?
Ni2 C41 C42 C43 -173.12(13) . . . . ?
Ni2 C41 C42 Li3 -64.36(14) . . . . ?
Ni2 C41 C46 C45 174.59(15) . . . . ?
Ni2 C35 C36 C37 166.23(14) . . . . ?
Ni2 C35 C36 Li3 62.02(15) . . . . ?
Ni2 C35 C40 C39 -168.13(15) . . . . ?
C1 C1 C2 C7 109.3(2) 2_756 . . . ?
C1 C1 C2 C3 -70.7(2) 2_756 . . . ?
C1 C1 C2 Li2 -175.3(2) 2_756 . . . ?
C1 C2 C7 C6 179.46(14) . . . . ?
C1 C2 C3 C4 -179.46(15) . . . . ?
C1 Li2 O2A C26A -36(2) . . . . ?
C1 Li2 O2A C24A 159.2(13) . . . . ?
C2 C7 C6 C5 -0.1(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 Li2 O2A C26A -36(2) . . . . ?
C2 Li2 O2A C24A 159.1(17) . . . . ?
C8 C13 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C8 Li2 O2A C26A -141.8(18) . . . . ?
C8 Li2 O2A C24A 53.0(19) . . . . ?
C28 C28 C29 C34 116.6(2) 2_656 . . . ?
C28 C28 C29 C30 -63.0(3) 2_656 . . . ?
C28 C28 C29 Li4 -174.8(2) 2_656 . . . ?
C28 C29 C34 C33 179.39(16) . . . . ?
C28 C29 C30 C31 179.95(19) . . . . ?
C29 C34 C33 C32 0.3(3) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C14 C19 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -1.9(3) . . . . ?
C14 Li2 O2A C26A 64(2) 2_756 . . . ?
C14 Li2 O2A C24A -101.0(17) 2_756 . . . ?
C41 C42 C43 C44 -1.8(3) . . . . ?
C41 C46 C45 C44 -1.2(3) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C7 C6 C5 C4 0.8(3) . . . . ?
C13 C8 C9 C10 0.9(2) . . . . ?
C13 C8 C9 Li2 -109.81(13) . . . . ?
C13 C12 C11 C10 0.8(3) . . . . ?
C9 C8 C13 C12 -1.5(2) . . . . ?
C9 C8 C13 Li1 -117.62(15) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C9 Li2 O2A C26A -175.8(18) . . . . ?
C9 Li2 O2A C24A 19.0(19) . . . . ?
C19 C14 C15 C16 2.9(2) . . . . ?
C19 C14 C15 Li1 95.91(15) . . . . ?
C35 C36 C37 C38 1.4(3) . . . . ?
C35 C40 C39 C38 0.3(3) . . . . ?
C3 C2 C7 C6 -0.6(2) . . . . ?
C15 C14 C19 C18 -1.7(2) . . . . ?
C15 C14 C19 Li1 -101.15(14) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C42 C41 C46 C45 -1.0(3) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C36 C35 C40 C39 2.0(2) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C46 C41 C42 C43 2.4(2) . . . . ?
C46 C41 C42 Li3 111.20(17) . . . . ?
C46 C45 C44 C43 1.9(3) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
C40 C35 C36 C37 -2.8(2) . . . . ?
C40 C35 C36 Li3 -107.02(17) . . . . ?
C37 C38 C39 C40 -1.9(3) . . . . ?
C33 C32 C31 C30 -1.7(4) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C24 O2 C26 C27 70.9(4) . . . . ?
C26 O2 C24 C25 70.0(4) . . . . ?
C22 O1 C20 C21 -179.7(2) . . . . ?
C22 O1 Li1 Ni1 6.5(4) . . . . ?
C22 O1 Li1 C8 110.0(3) . . . . ?
C22 O1 Li1 C14 -64.9(3) . . . . ?
C22 O1 Li1 C13 106.0(2) . . . . ?
C22 O1 Li1 C19 -103.6(2) . . . . ?
C22 O1 Li1 C15 -53.9(2) . . . . ?
C47 O3 C49 C50 175.8(16) . . . . ?
C47 O3 Li3 Ni2 4(2) . . . . ?
C47 O3 Li3 C41 -69.3(17) . . . . ?
C47 O3 Li3 C35 91.8(19) . . . . ?
C47 O3 Li3 C42 -66.7(16) . . . . ?
C47 O3 Li3 C36 93.7(16) . . . . ?
C47 O3 Li3 C50 -161.8(19) . . . . ?
C47 O3 Li3 C49 -148(3) . . . . ?
C20 O1 C22 C23 172.3(2) . . . . ?
C20 O1 Li1 Ni1 157.6(3) . . . . ?
C20 O1 Li1 C8 -98.9(4) . . . . ?
C20 O1 Li1 C14 86.2(3) . . . . ?
C20 O1 Li1 C13 -103.0(2) . . . . ?
C20 O1 Li1 C19 47.5(3) . . . . ?
C20 O1 Li1 C15 97.1(2) . . . . ?
C49 O3 C47 C48 169(2) . . . . ?
C49 O3 Li3 Ni2 151.7(11) . . . . ?
C49 O3 Li3 C41 78.8(15) . . . . ?
C49 O3 Li3 C35 -120.1(16) . . . . ?
C49 O3 Li3 C42 81.4(14) . . . . ?
C49 O3 Li3 C36 -118.2(14) . . . . ?
C49 O3 Li3 C50 -13.7(13) . . . . ?
C53 O4 C51 C52 -177.0(3) . . . . ?
Li2 O2 C24 C25 -121.5(3) . . . . ?
Li2 O2 C26 C27 -97.6(4) . . . . ?
Li2 C1 C2 C7 -75.43(15) . . . . ?
Li2 C1 C2 C3 104.60(15) . . . . ?
Li2 C2 C7 C6 130.34(15) . . . . ?
Li2 C2 C3 C4 -120.35(17) . . . . ?
Li2 C8 C13 C12 -97.32(17) . . . . ?
Li2 C8 C13 Li1 146.56(14) . . . . ?
Li2 C8 C9 C10 110.72(16) . . . . ?
Li2 C14 C19 C18 -111.82(17) 2_756 . . . ?
Li2 C14 C19 Li1 148.75(13) 2_756 . . . ?
Li2 C14 C15 C16 117.44(17) 2_756 . . . ?
Li2 C14 C15 Li1 -149.51(14) 2_756 . . . ?
Li2 C9 C10 C11 74.4(2) . . . . ?
C51 O4 C53 C54 -70.4(5) . . . . ?
Li4 C28 C29 C34 -68.63(17) . . . . ?
Li4 C28 C29 C30 111.82(17) . . . . ?
Li4 C29 C34 C33 131.66(18) . . . . ?
Li4 C29 C30 C31 -116.9(2) . . . . ?
Li4 C41 C42 C43 105.74(18) 2_656 . . . ?
Li4 C41 C42 Li3 -145.51(15) 2_656 . . . ?
Li4 C41 C46 C45 -112.68(19) 2_656 . . . ?
Li4 O4 C53 C54 143.8(3) . . . . ?
Li4 O4 C51 C52 -32.0(5) . . . . ?
Li4 C35 C36 C37 -114.33(18) . . . . ?
Li4 C35 C36 Li3 141.46(15) . . . . ?
Li4 C35 C40 C39 116.25(19) . . . . ?
Li4 O4A C53A C54A -121.4(10) . . . . ?
Li4 O4A C51A C52A 64(3) . . . . ?
Li1 O1 C22 C23 -34.6(3) . . . . ?
Li1 O1 C20 C21 28.1(3) . . . . ?
Li1 C8 C13 C12 116.11(18) . . . . ?
Li1 C8 C9 C10 -93.66(19) . . . . ?
Li1 C8 C9 Li2 155.62(14) . . . . ?
Li1 C14 C19 C18 99.43(18) . . . . ?
Li1 C14 C15 C16 -93.05(19) . . . . ?
Li1 C13 C12 C11 78.0(2) . . . . ?
Li1 C19 C18 C17 63.9(2) . . . . ?
Li1 C15 C16 C17 -58.5(2) . . . . ?
Li3 O3 C47 C48 -42(2) . . . . ?
Li3 O3 C49 C50 22(2) . . . . ?
Li3 C41 C42 C43 -108.76(19) . . . . ?
Li3 C41 C46 C45 93.1(2) . . . . ?
Li3 C35 C36 C37 104.2(2) . . . . ?
Li3 C35 C40 C39 -88.5(2) . . . . ?
Li3 C42 C43 C44 -74.3(2) . . . . ?
Li3 C36 C37 C38 73.1(2) . . . . ?
Li3 C50 C49 O3 -13.9(14) . . . . ?
Li3 O3A C49A C50A 27.2(16) . . . . ?
C53A O4A C51A C52A -150(2) . . . . ?
C51A O4A C53A C54A 82.7(14) . . . . ?
C27A C26A O2A Li2 131(2) . . . . ?
C27A C26A O2A C24A -63(2) . . . . ?
C25A C24A O2A Li2 105.5(19) . . . . ?
C25A C24A O2A C26A -63(3) . . . . ?
C48A C47A O3A Li3 -37.2(11) . . . . ?
C48A C47A O3A C49A 179.1(11) . . . . ?
C47A O3A C49A C50A 170.4(10) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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# 
#######################################################################

data_22EH042_AMB-763
_database_code_depnum_ccdc_archive 'CCDC 2221338'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;

_audit_creation_date             2022-04-12T21:59:33-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C38 H48 Li2 Ni O2'
_chemical_formula_sum            'C38 H48 Li2 Ni O2'
_chemical_formula_weight         609.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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'

_cell_length_a                   17.30135(14)
_cell_length_b                   14.29224(10)
_cell_length_c                   15.04570(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.1129(10)
_cell_angle_gamma                90
_cell_volume                     3368.74(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    53293
_cell_measurement_theta_min      3.107
_cell_measurement_theta_max      79.852

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.176
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1516
1 -1 -1 0.1121
0 1 1 0.1218
0 -1 -1 0.12
0 1 1 0.124
0 -1 -1 0.1187
0 1 0 0.1249
0 -1 0 0.1438
0 1 0 0.1208
1 1 0 0.1424
-1 -1 0 0.1555
0 0 0 0.0863
0 0 0 0.0901
-1 -1 1 0.1366
-1 -1 1 0.1494
1 0 -1 0.1484
0 0 -1 0.1798
7 -3 3 0.0887
0 6 -6 0.171
6 7 -6 0.1645
-9 5 2 0.0922
8 -5 -7 0.0984
-7 7 3 0.0903
2 4 7 0.1185
6 3 5 0.0905
-1 -8 5 0.13
-11 1 3 0.092

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
-0.0001 0.0001 1.0009 0.079 -0.0281 -0.0761
0.9992 -0.9995 -1.0001 -0.1496 -0.0074 -0.0464
-0.4993 0.9996 1.0006 0.1456 0.0298 0.0028
0.4993 -0.9996 -1.0006 -0.1456 -0.0298 -0.0028
0.0006 0.9997 1.0011 0.1415 0.0522 -0.0408
-0.0006 -0.9997 -1.0011 -0.1415 -0.0522 0.0408
-0.4993 0.9995 -0.0003 0.0666 0.0579 0.0789
0.4993 -0.9995 0.0003 -0.0666 -0.0579 -0.0789
0.0006 0.9996 0.0001 0.0626 0.0803 0.0353
0.5005 0.9997 0.0006 0.0586 0.1027 -0.0083
-0.5005 -0.9997 -0.0006 -0.0586 -0.1027 0.0083
-0.4999 -0.0001 -0.0005 0.004 -0.0224 0.0436
0.4999 0.0001 0.0005 -0.004 0.0224 -0.0436
-1.0005 -0.9998 0.9999 0.0244 -0.1532 -0.0241
-0.5006 -0.9997 1.0003 0.0204 -0.1308 -0.0678
0.9999 0.0001 -1 -0.087 0.0729 -0.0111
0.5 0 -1.0005 -0.083 0.0505 0.0325
7.4964 -2.9972 3.0095 -0.011 0.0102 -0.9884
-0.4957 5.9973 -6.0053 -0.0944 0.6283 0.7119
6.0036 6.9983 -5.9991 -0.0841 0.9994 0.1802
-9.495 4.9964 1.9935 0.5471 -0.0798 0.853
8.4955 -4.9968 -6.9992 -0.934 0.1757 -0.3853
-6.9943 6.9962 2.9971 0.7311 0.1646 0.6294
2.0018 3.9993 7.009 0.7871 0.2137 -0.566
6.0005 3.0003 5.0107 0.5344 0.3687 -0.7981
-0.5053 -7.9968 5.0032 -0.1017 -0.8055 -0.6192
-10.9973 0.9976 2.9925 0.3878 -0.4962 0.7666


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.048
_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_absorpt_correction_T_min  0.80397
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.834
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.655
_oxdiff_exptl_absorpt_empirical_full_min 0.737

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0081196
_diffrn_orient_matrix_ub_12      0.0625885
_diffrn_orient_matrix_ub_13      0.0788995
_diffrn_orient_matrix_ub_21      0.0447594
_diffrn_orient_matrix_ub_22      0.0803146
_diffrn_orient_matrix_ub_23      -0.0281161
_diffrn_orient_matrix_ub_31      -0.0871914
_diffrn_orient_matrix_ub_32      0.035364
_diffrn_orient_matrix_ub_33      -0.0760344
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_number            67317
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_max         74.756
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             6899
_reflns_number_gt                6758
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  27.00   0.50    0.25    --  -23.00  98.00 -74.00  166
  2  ω     -5.00  81.00   0.50    0.25    --   47.92 -98.00 178.00  172
  3  ω     42.00 106.00   0.50    0.80    --  113.25 -98.00 178.00  128
  4  ω    106.00 177.00   0.50    0.80    --  113.25  98.00 -74.00  142
  5  ω    -70.00 -12.00   0.50    0.25    --  -23.00 125.00  30.00  116
  6  ω    -28.00  52.00   0.50    0.25    --  -23.00  15.00-180.00  160
  7  ω    -97.00 -10.00   0.50    0.25    --  -23.00 -30.00  90.00  174
  8  ω    -70.00 -12.00   0.50    0.25    --  -23.00 125.00 -60.00  116
  9  ω    -70.00 -12.00   0.50    0.25    --  -23.00 125.00  90.00  116
 10  ω    -26.00  23.00   0.50    0.25    --   47.92 -19.00 -90.00   98
 11  ω    -25.00  40.00   0.50    0.25    --   47.92 -38.00-180.00  130
 12  ω    -26.00  23.00   0.50    0.25    --   47.92 -19.00-120.00   98
 13  ω     25.00 121.00   0.50    0.25    --   47.92  77.00-150.00  192
 14  ω    -26.00  23.00   0.50    0.25    --   47.92 -19.00-150.00   98
 15  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00 150.00   52
 16  ω     97.00 177.00   0.50    0.80    --  113.25  61.00   0.00  160
 17  ω     91.00 177.00   0.50    0.80    --  113.25  77.00 -30.00  172
 18  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00-150.00   52
 19  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00 120.00  128
 20  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00   0.00   52
 21  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00  30.00   52
 22  ω     97.00 177.00   0.50    0.80    --  113.25  61.00 120.00  160
 23  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00  60.00  128
 24  ω     91.00 177.00   0.50    0.80    --  113.25  77.00  30.00  172
 25  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00-150.00  120
 26  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00  90.00  120
 27  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00   0.00  128
 28  ω     91.00 177.00   0.50    0.80    --  113.25  77.00-150.00  172
 29  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00  60.00  120
 30  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00 -90.00  120
 31  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00-120.00  128
 32  ω     97.00 177.00   0.50    0.80    --  113.25  61.00-120.00  160
 33  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00 -90.00   52
 34  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00 -60.00  128
 35  ω     97.00 177.00   0.50    0.80    --  113.25  61.00 150.00  160
 36  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00-150.00  128
 37  ω    101.00 177.00   0.50    0.80    --  113.25  45.00 -90.00  152
 38  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00 150.00  128
 39  ω     91.00 177.00   0.50    0.80    --  113.25  77.00  90.00  172
 40  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00-180.00  120
 41  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00-120.00  120
 42  ω    100.00 177.00   0.50    0.80    --  113.25  15.00  30.00  154
 43  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00 -60.00  120
 44  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00 -30.00  128
 45  ω     42.00 106.00   0.50    0.80    --  113.25 -94.00 -90.00  128
 46  ω     42.00  68.00   0.50    0.80    --  113.25 -61.00 -60.00   52
 47  ω     42.00 102.00   0.50    0.80    --  113.25 -77.00 120.00  120
 48  ω     97.00 177.00   0.50    0.80    --  113.25  61.00  60.00  160
 49  ω    112.00 160.00   0.50    0.80    --  113.25   0.00  90.00   96
 50  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00 -30.00   50
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.2158P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00051(5)
_refine_ls_number_reflns         6899
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.03
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.038
_olex2_refinement_description    
;
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.75827(2) 0.46912(2) 0.72409(2) 0.02197(7) Uani 1 1 d . . . . .
O2 O 0.95963(5) 0.27262(6) 0.84795(6) 0.03276(19) Uani 1 1 d . . . . .
O1 O 0.54314(6) 0.59768(7) 0.76115(7) 0.0380(2) Uani 1 1 d . . . . .
C23 C 0.85081(7) 0.47792(8) 0.68167(8) 0.0250(2) Uani 1 1 d . . . . .
C2 C 0.72272(7) 0.34281(8) 0.71301(8) 0.0253(2) Uani 1 1 d . . . . .
C1 C 0.67263(7) 0.39324(8) 0.74015(8) 0.0259(2) Uani 1 1 d . . . . .
C3 C 0.60082(7) 0.37245(8) 0.76486(9) 0.0280(2) Uani 1 1 d . . . . .
C28 C 0.93676(7) 0.49997(8) 0.74538(9) 0.0284(2) Uani 1 1 d . . . . .
C9 C 0.73011(7) 0.24340(8) 0.69440(8) 0.0263(2) Uani 1 1 d . . . . .
C15 C 0.76046(7) 0.60265(8) 0.76017(9) 0.0270(2) Uani 1 1 d . . . . .
C20 C 0.78392(7) 0.63157(9) 0.85877(9) 0.0313(3) Uani 1 1 d . . . . .
C24 C 0.83425(8) 0.46230(9) 0.58190(9) 0.0306(3) Uani 1 1 d . . . . .
C10 C 0.76665(8) 0.21460(9) 0.63174(9) 0.0316(3) Uani 1 1 d . . . . .
C14 C 0.70589(8) 0.17308(9) 0.74254(10) 0.0338(3) Uani 1 1 d . . . . .
C30 C 0.96232(8) 0.51778(10) 0.85309(10) 0.0334(3) Uani 1 1 d . . . . .
C16 C 0.74302(8) 0.67651(9) 0.69062(10) 0.0343(3) Uani 1 1 d . . . . .
C22 C 0.80396(9) 0.56022(11) 0.93960(10) 0.0379(3) Uani 1 1 d . . . . .
C8 C 0.51713(8) 0.36164(10) 0.69330(11) 0.0379(3) Uani 1 1 d . . . . .
C27 C 1.00003(9) 0.50701(11) 0.71125(11) 0.0396(3) Uani 1 1 d . . . . .
C4 C 0.61444(9) 0.36552(10) 0.86302(11) 0.0396(3) Uani 1 1 d . . . . .
C11 C 0.77842(9) 0.12052(10) 0.61802(10) 0.0382(3) Uani 1 1 d . . . . .
C12 C 0.75350(9) 0.05260(10) 0.66572(11) 0.0419(3) Uani 1 1 d . . . . .
C25 C 0.89823(10) 0.47056(11) 0.54904(11) 0.0419(3) Uani 1 1 d . . . . .
C29 C 0.74578(9) 0.43830(11) 0.50569(10) 0.0376(3) Uani 1 1 d . . . . .
C19 C 0.79143(9) 0.72650(10) 0.88484(12) 0.0421(3) Uani 1 1 d . . . . .
C13 C 0.71720(9) 0.07931(10) 0.72812(12) 0.0423(3) Uani 1 1 d . . . . .
C35 C 0.97364(10) 0.26142(12) 0.94832(10) 0.0438(3) Uani 1 1 d . . . . .
C21 C 0.71528(11) 0.65475(12) 0.58383(12) 0.0462(4) Uani 1 1 d . . . . .
C7 C 0.45022(9) 0.34591(11) 0.71957(14) 0.0478(4) Uani 1 1 d . . . . .
C37 C 1.03568(9) 0.25820(12) 0.83348(11) 0.0428(3) Uani 1 1 d . . . . .
C17 C 0.75219(9) 0.77010(10) 0.71919(13) 0.0453(4) Uani 1 1 d . . . . .
C31 C 0.51788(9) 0.60460(12) 0.84031(12) 0.0441(3) Uani 1 1 d . . . . .
C26 C 0.98094(10) 0.49263(13) 0.61339(12) 0.0475(4) Uani 1 1 d . . . . .
C18 C 0.77679(10) 0.79553(10) 0.81577(15) 0.0508(4) Uani 1 1 d . . . . .
C33 C 0.47118(9) 0.60349(12) 0.66772(12) 0.0448(3) Uani 1 1 d . . . . .
C5 C 0.54703(12) 0.34959(12) 0.88851(14) 0.0525(4) Uani 1 1 d . . . . .
C6 C 0.46485(11) 0.34056(12) 0.81648(15) 0.0532(4) Uani 1 1 d . . . . .
C38 C 1.01136(10) 0.25304(12) 0.72559(12) 0.0438(3) Uani 1 1 d . . . . .
C36 C 0.89117(11) 0.27471(14) 0.95613(12) 0.0489(4) Uani 1 1 d . . . . .
C34 C 0.50200(12) 0.60080(15) 0.58854(14) 0.0557(4) Uani 1 1 d . . . . .
C32 C 0.59563(12) 0.60788(16) 0.93596(14) 0.0577(4) Uani 1 1 d . . . . .
Li2 Li 0.86501(13) 0.34014(15) 0.75337(16) 0.0335(4) Uani 1 1 d . . . . .
Li1 Li 0.64537(14) 0.54516(16) 0.76332(18) 0.0372(5) Uani 1 1 d . . . . .
H25 H 0.8845(11) 0.4606(11) 0.4815(13) 0.042(4) Uiso 1 1 d . . . . .
H10 H 0.7814(10) 0.2596(11) 0.5982(12) 0.038(4) Uiso 1 1 d . . . . .
H29A H 0.7216(12) 0.4906(14) 0.4654(14) 0.055(5) Uiso 1 1 d . . . . .
H4 H 0.6718(11) 0.3715(12) 0.9119(12) 0.045(4) Uiso 1 1 d . . . . .
H11 H 0.8047(11) 0.1041(12) 0.5761(12) 0.044(4) Uiso 1 1 d . . . . .
H19 H 0.8068(11) 0.7405(12) 0.9468(13) 0.045(5) Uiso 1 1 d . . . . .
H30A H 0.9377(11) 0.5708(13) 0.8642(13) 0.048(5) Uiso 1 1 d . . . . .
H35A H 1.0199(12) 0.3090(14) 0.9920(14) 0.058(5) Uiso 1 1 d . . . . .
H34A H 0.5317(14) 0.5405(15) 0.5903(16) 0.069(6) Uiso 1 1 d . . . . .
H22A H 0.8610(14) 0.5426(14) 0.9669(15) 0.064(6) Uiso 1 1 d . . . . .
H29B H 0.7091(12) 0.4192(13) 0.5342(14) 0.053(5) Uiso 1 1 d . . . . .
H35B H 0.9983(12) 0.1991(14) 0.9696(14) 0.058(5) Uiso 1 1 d . . . . .
H5 H 0.5628(13) 0.3418(15) 0.9588(16) 0.069(6) Uiso 1 1 d . . . . .
H29C H 0.7464(12) 0.3869(14) 0.4643(14) 0.056(5) Uiso 1 1 d . . . . .
H32A H 0.6268(15) 0.5492(17) 0.9483(17) 0.077(7) Uiso 1 1 d . . . . .
H37A H 1.0731(12) 0.3138(14) 0.8624(14) 0.056(5) Uiso 1 1 d . . . . .
H21A H 0.7636(13) 0.6376(14) 0.5698(14) 0.061(5) Uiso 1 1 d . . . . .
H21B H 0.6770(13) 0.6007(16) 0.5625(15) 0.067(6) Uiso 1 1 d . . . . .
H22B H 0.7944(14) 0.5828(16) 0.9934(17) 0.076(6) Uiso 1 1 d . . . . .
H14 H 0.6809(10) 0.1891(11) 0.7856(11) 0.038(4) Uiso 1 1 d . . . . .
H36A H 0.8652(14) 0.3352(16) 0.9345(16) 0.071(6) Uiso 1 1 d . . . . .
H30B H 0.9447(12) 0.4696(13) 0.8864(14) 0.056(5) Uiso 1 1 d . . . . .
H22C H 0.7746(13) 0.5035(16) 0.9197(15) 0.063(6) Uiso 1 1 d . . . . .
H18 H 0.7844(12) 0.8563(14) 0.8363(14) 0.058(5) Uiso 1 1 d . . . . .
H12 H 0.7633(11) -0.0122(14) 0.6564(13) 0.052(5) Uiso 1 1 d . . . . .
H36B H 0.8974(13) 0.2655(14) 1.0234(16) 0.065(6) Uiso 1 1 d . . . . .
H27 H 1.0545(12) 0.5214(12) 0.7557(13) 0.045(5) Uiso 1 1 d . . . . .
H33A H 0.4350(12) 0.5494(13) 0.6628(13) 0.053(5) Uiso 1 1 d . . . . .
H36C H 0.8505(13) 0.2307(14) 0.9150(15) 0.062(6) Uiso 1 1 d . . . . .
H8 H 0.5063(11) 0.3661(12) 0.6255(13) 0.047(5) Uiso 1 1 d . . . . .
H31A H 0.4819(11) 0.5489(13) 0.8365(13) 0.047(5) Uiso 1 1 d . . . . .
H21C H 0.6873(14) 0.7051(17) 0.5453(17) 0.079(7) Uiso 1 1 d . . . . .
H33B H 0.4421(11) 0.6623(13) 0.6657(12) 0.044(4) Uiso 1 1 d . . . . .
H32B H 0.6319(15) 0.6633(17) 0.9341(17) 0.081(7) Uiso 1 1 d . . . . .
H34B H 0.5400(14) 0.6548(15) 0.5938(15) 0.066(6) Uiso 1 1 d . . . . .
H38A H 0.9860(11) 0.3109(13) 0.6914(13) 0.046(4) Uiso 1 1 d . . . . .
H31B H 0.4850(12) 0.6616(14) 0.8311(13) 0.053(5) Uiso 1 1 d . . . . .
H17 H 0.7373(12) 0.8186(14) 0.6674(14) 0.059(5) Uiso 1 1 d . . . . .
H34C H 0.4542(15) 0.6073(16) 0.5230(17) 0.078(7) Uiso 1 1 d . . . . .
H6 H 0.4202(14) 0.3295(15) 0.8364(16) 0.075(6) Uiso 1 1 d . . . . .
H37B H 1.0627(11) 0.1980(13) 0.8661(13) 0.049(5) Uiso 1 1 d . . . . .
H30C H 1.0204(14) 0.5264(13) 0.8886(15) 0.060(6) Uiso 1 1 d . . . . .
H38B H 1.0611(13) 0.2469(14) 0.7130(15) 0.065(6) Uiso 1 1 d . . . . .
H38C H 0.9696(12) 0.2006(13) 0.6956(13) 0.052(5) Uiso 1 1 d . . . . .
H13 H 0.7005(12) 0.0320(13) 0.7604(14) 0.054(5) Uiso 1 1 d . . . . .
H32C H 0.5789(15) 0.6171(17) 0.9880(18) 0.088(7) Uiso 1 1 d . . . . .
H26 H 1.0220(13) 0.4956(14) 0.5911(15) 0.064(6) Uiso 1 1 d . . . . .
H7 H 0.3953(13) 0.3365(14) 0.6701(14) 0.061(5) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C23 1.9633(11) . ?
Ni1 C2 1.8915(12) . ?
Ni1 C1 1.9323(11) . ?
Ni1 C15 1.9801(12) . ?
Ni1 Li2 2.513(2) . ?
Ni1 Li1 2.515(2) . ?
O2 C35 1.4333(17) . ?
O2 C37 1.4366(16) . ?
O2 Li2 1.913(2) . ?
O1 C31 1.4356(18) . ?
O1 C33 1.4309(18) . ?
O1 Li1 1.909(2) . ?
C23 C28 1.4211(16) . ?
C23 C24 1.4213(16) . ?
C23 Li2 2.208(2) . ?
C2 C1 1.3182(16) . ?
C2 C9 1.4641(16) . ?
C2 Li2 2.272(2) . ?
C1 C3 1.4703(15) . ?
C1 Li1 2.280(3) . ?
C3 C8 1.3987(18) . ?
C3 C4 1.3968(19) . ?
C3 Li1 2.589(3) . ?
C28 C30 1.5094(17) . ?
C28 C27 1.3961(17) . ?
C28 Li2 2.627(2) . ?
C9 C10 1.4014(17) . ?
C9 C14 1.4029(17) . ?
C9 Li2 2.527(2) . ?
C15 C20 1.4231(17) . ?
C15 C16 1.4256(17) . ?
C15 Li1 2.173(2) . ?
C20 C22 1.5105(19) . ?
C20 C19 1.4029(18) . ?
C20 Li1 2.532(3) . ?
C24 C25 1.3958(18) . ?
C24 C29 1.5117(18) . ?
C10 C11 1.3885(18) . ?
C10 Li2 2.612(3) . ?
C10 H10 0.918(17) . ?
C14 C13 1.3847(19) . ?
C14 H14 0.947(16) . ?
C30 H30A 0.918(19) . ?
C30 H30B 0.97(2) . ?
C30 H30C 0.92(2) . ?
C16 C21 1.501(2) . ?
C16 C17 1.393(2) . ?
C22 H22A 0.93(2) . ?
C22 H22B 0.95(2) . ?
C22 H22C 0.94(2) . ?
C8 C7 1.3912(19) . ?
C8 H8 0.957(18) . ?
C27 C26 1.381(2) . ?
C27 H27 0.917(18) . ?
C4 C5 1.3925(19) . ?
C4 H4 0.955(18) . ?
C11 C12 1.381(2) . ?
C11 H11 0.951(17) . ?
C12 C13 1.386(2) . ?
C12 H12 0.963(19) . ?
C25 C26 1.382(2) . ?
C25 H25 0.951(17) . ?
C29 H29A 0.94(2) . ?
C29 H29B 0.945(19) . ?
C29 H29C 0.97(2) . ?
C19 C18 1.376(2) . ?
C19 H19 0.877(18) . ?
C13 H13 0.947(19) . ?
C35 C36 1.493(2) . ?
C35 H35A 1.04(2) . ?
C35 H35B 0.98(2) . ?
C21 H21A 0.98(2) . ?
C21 H21B 0.98(2) . ?
C21 H21C 0.92(2) . ?
C7 C6 1.372(3) . ?
C7 H7 0.94(2) . ?
C37 C38 1.496(2) . ?
C37 H37A 1.00(2) . ?
C37 H37B 1.002(18) . ?
C17 C18 1.378(3) . ?
C17 H17 0.99(2) . ?
C31 C32 1.496(2) . ?
C31 H31A 0.997(18) . ?
C31 H31B 0.969(19) . ?
C26 H26 0.91(2) . ?
C18 H18 0.91(2) . ?
C33 C34 1.498(2) . ?
C33 H33A 0.977(19) . ?
C33 H33B 0.974(18) . ?
C5 C6 1.380(3) . ?
C5 H5 0.98(2) . ?
C6 H6 0.95(2) . ?
C38 H38A 0.974(18) . ?
C38 H38B 0.96(2) . ?
C38 H38C 1.005(19) . ?
C36 H36A 0.96(2) . ?
C36 H36B 0.98(2) . ?
C36 H36C 0.95(2) . ?
C34 H34A 1.00(2) . ?
C34 H34B 1.00(2) . ?
C34 H34C 0.99(2) . ?
C32 H32A 0.97(2) . ?
C32 H32B 1.02(2) . ?
C32 H32C 0.95(3) . ?

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
C23 Ni1 C15 95.97(5) . . ?
C23 Ni1 Li2 57.57(6) . . ?
C23 Ni1 Li1 150.53(6) . . ?
C2 Ni1 C23 108.18(5) . . ?
C2 Ni1 C1 40.31(5) . . ?
C2 Ni1 C15 155.74(5) . . ?
C2 Ni1 Li2 60.16(6) . . ?
C2 Ni1 Li1 100.21(6) . . ?
C1 Ni1 C23 148.32(5) . . ?
C1 Ni1 C15 115.67(5) . . ?
C1 Ni1 Li2 96.42(6) . . ?
C1 Ni1 Li1 60.00(6) . . ?
C15 Ni1 Li2 137.05(6) . . ?
C15 Ni1 Li1 56.33(6) . . ?
Li2 Ni1 Li1 149.58(8) . . ?
C35 O2 C37 112.80(10) . . ?
C35 O2 Li2 123.28(11) . . ?
C37 O2 Li2 120.62(11) . . ?
C31 O1 Li1 128.24(12) . . ?
C33 O1 C31 111.51(11) . . ?
C33 O1 Li1 116.95(11) . . ?
Ni1 C23 Li2 73.80(7) . . ?
C28 C23 Ni1 124.00(9) . . ?
C28 C23 C24 115.56(10) . . ?
C28 C23 Li2 90.04(9) . . ?
C24 C23 Ni1 120.44(9) . . ?
C24 C23 Li2 107.86(10) . . ?
Ni1 C2 Li2 73.60(7) . . ?
C1 C2 Ni1 71.51(7) . . ?
C1 C2 C9 135.40(11) . . ?
C1 C2 Li2 134.97(11) . . ?
C9 C2 Ni1 153.05(9) . . ?
C9 C2 Li2 82.07(9) . . ?
Ni1 C1 Li1 72.78(7) . . ?
C2 C1 Ni1 68.18(7) . . ?
C2 C1 C3 134.83(11) . . ?
C2 C1 Li1 140.71(11) . . ?
C3 C1 Ni1 156.93(9) . . ?
C3 C1 Li1 84.37(9) . . ?
C1 C3 Li1 61.21(8) . . ?
C8 C3 C1 122.51(11) . . ?
C8 C3 Li1 108.25(10) . . ?
C4 C3 C1 120.01(11) . . ?
C4 C3 C8 117.45(12) . . ?
C4 C3 Li1 99.19(10) . . ?
C23 C28 C30 120.50(10) . . ?
C23 C28 Li2 57.21(8) . . ?
C30 C28 Li2 91.51(9) . . ?
C27 C28 C23 121.81(12) . . ?
C27 C28 C30 117.68(11) . . ?
C27 C28 Li2 122.61(10) . . ?
C2 C9 Li2 62.91(8) . . ?
C10 C9 C2 120.98(11) . . ?
C10 C9 C14 117.11(11) . . ?
C10 C9 Li2 77.52(9) . . ?
C14 C9 C2 121.80(11) . . ?
C14 C9 Li2 130.12(10) . . ?
Ni1 C15 Li1 74.36(7) . . ?
C20 C15 Ni1 121.97(9) . . ?
C20 C15 C16 115.34(11) . . ?
C20 C15 Li1 86.89(10) . . ?
C16 C15 Ni1 122.61(10) . . ?
C16 C15 Li1 112.67(10) . . ?
C15 C20 C22 120.64(11) . . ?
C15 C20 Li1 58.98(8) . . ?
C22 C20 Li1 88.04(10) . . ?
C19 C20 C15 121.60(13) . . ?
C19 C20 C22 117.73(13) . . ?
C19 C20 Li1 125.68(10) . . ?
C23 C24 C29 121.47(11) . . ?
C25 C24 C23 121.74(12) . . ?
C25 C24 C29 116.77(12) . . ?
C9 C10 Li2 70.89(8) . . ?
C9 C10 H10 118.3(10) . . ?
C11 C10 C9 121.40(12) . . ?
C11 C10 Li2 132.56(11) . . ?
C11 C10 H10 120.3(10) . . ?
Li2 C10 H10 69.7(10) . . ?
C9 C14 H14 120.2(10) . . ?
C13 C14 C9 121.30(12) . . ?
C13 C14 H14 118.5(10) . . ?
C28 C30 H30A 112.8(11) . . ?
C28 C30 H30B 114.9(11) . . ?
C28 C30 H30C 113.3(12) . . ?
H30A C30 H30B 102.6(15) . . ?
H30A C30 H30C 105.0(16) . . ?
H30B C30 H30C 107.3(16) . . ?
C15 C16 C21 120.27(12) . . ?
C17 C16 C15 121.56(14) . . ?
C17 C16 C21 118.16(13) . . ?
C20 C22 H22A 112.2(13) . . ?
C20 C22 H22B 113.1(14) . . ?
C20 C22 H22C 114.8(13) . . ?
H22A C22 H22B 104.6(18) . . ?
H22A C22 H22C 103.7(17) . . ?
H22B C22 H22C 107.5(18) . . ?
C3 C8 H8 118.9(11) . . ?
C7 C8 C3 120.90(14) . . ?
C7 C8 H8 120.1(11) . . ?
C28 C27 H27 118.1(11) . . ?
C26 C27 C28 120.76(13) . . ?
C26 C27 H27 121.2(11) . . ?
C3 C4 H4 117.5(10) . . ?
C5 C4 C3 121.18(14) . . ?
C5 C4 H4 121.3(10) . . ?
C10 C11 H11 118.6(10) . . ?
C12 C11 C10 120.38(13) . . ?
C12 C11 H11 121.0(10) . . ?
C11 C12 C13 119.31(13) . . ?
C11 C12 H12 119.1(11) . . ?
C13 C12 H12 121.5(11) . . ?
C24 C25 H25 119.3(10) . . ?
C26 C25 C24 120.83(13) . . ?
C26 C25 H25 119.9(10) . . ?
C24 C29 H29A 109.8(12) . . ?
C24 C29 H29B 112.4(11) . . ?
C24 C29 H29C 112.2(11) . . ?
H29A C29 H29B 108.7(16) . . ?
H29A C29 H29C 108.2(16) . . ?
H29B C29 H29C 105.4(16) . . ?
C20 C19 H19 117.9(12) . . ?
C18 C19 C20 121.10(15) . . ?
C18 C19 H19 121.0(12) . . ?
C14 C13 C12 120.49(13) . . ?
C14 C13 H13 121.1(11) . . ?
C12 C13 H13 118.4(11) . . ?
O2 C35 C36 109.21(11) . . ?
O2 C35 H35A 109.4(10) . . ?
O2 C35 H35B 107.5(11) . . ?
C36 C35 H35A 111.8(10) . . ?
C36 C35 H35B 112.8(11) . . ?
H35A C35 H35B 106.0(15) . . ?
C16 C21 H21A 111.7(12) . . ?
C16 C21 H21B 112.2(12) . . ?
C16 C21 H21C 110.8(14) . . ?
H21A C21 H21B 104.6(16) . . ?
H21A C21 H21C 109.3(18) . . ?
H21B C21 H21C 108.0(18) . . ?
C8 C7 H7 118.9(12) . . ?
C6 C7 C8 120.69(15) . . ?
C6 C7 H7 120.3(12) . . ?
O2 C37 C38 108.52(11) . . ?
O2 C37 H37A 106.5(11) . . ?
O2 C37 H37B 108.4(10) . . ?
C38 C37 H37A 110.1(11) . . ?
C38 C37 H37B 110.3(10) . . ?
H37A C37 H37B 112.8(15) . . ?
C16 C17 H17 118.1(11) . . ?
C18 C17 C16 121.48(14) . . ?
C18 C17 H17 120.3(11) . . ?
O1 C31 C32 109.52(13) . . ?
O1 C31 H31A 107.5(10) . . ?
O1 C31 H31B 107.9(11) . . ?
C32 C31 H31A 111.4(10) . . ?
C32 C31 H31B 110.1(11) . . ?
H31A C31 H31B 110.3(15) . . ?
C27 C26 C25 119.28(12) . . ?
C27 C26 H26 121.2(13) . . ?
C25 C26 H26 119.5(13) . . ?
C19 C18 C17 118.85(14) . . ?
C19 C18 H18 118.3(12) . . ?
C17 C18 H18 122.9(12) . . ?
O1 C33 C34 108.95(12) . . ?
O1 C33 H33A 106.9(11) . . ?
O1 C33 H33B 107.6(10) . . ?
C34 C33 H33A 110.6(11) . . ?
C34 C33 H33B 110.6(10) . . ?
H33A C33 H33B 112.0(15) . . ?
C4 C5 H5 115.7(12) . . ?
C6 C5 C4 120.21(15) . . ?
C6 C5 H5 124.0(12) . . ?
C7 C6 C5 119.55(13) . . ?
C7 C6 H6 122.3(13) . . ?
C5 C6 H6 118.1(13) . . ?
C37 C38 H38A 112.8(10) . . ?
C37 C38 H38B 110.8(12) . . ?
C37 C38 H38C 109.9(10) . . ?
H38A C38 H38B 102.4(15) . . ?
H38A C38 H38C 108.6(14) . . ?
H38B C38 H38C 112.1(16) . . ?
C35 C36 H36A 114.2(13) . . ?
C35 C36 H36B 111.9(12) . . ?
C35 C36 H36C 109.5(12) . . ?
H36A C36 H36B 107.5(17) . . ?
H36A C36 H36C 105.3(17) . . ?
H36B C36 H36C 108.1(17) . . ?
C33 C34 H34A 110.7(12) . . ?
C33 C34 H34B 111.3(12) . . ?
C33 C34 H34C 111.2(13) . . ?
H34A C34 H34B 110.7(17) . . ?
H34A C34 H34C 108.2(18) . . ?
H34B C34 H34C 104.7(18) . . ?
C31 C32 H32A 110.9(14) . . ?
C31 C32 H32B 108.1(13) . . ?
C31 C32 H32C 109.4(15) . . ?
H32A C32 H32B 112.2(19) . . ?
H32A C32 H32C 107(2) . . ?
H32B C32 H32C 108.7(19) . . ?
Ni1 Li2 C28 71.36(6) . . ?
Ni1 Li2 C9 80.75(7) . . ?
Ni1 Li2 C10 99.75(8) . . ?
O2 Li2 Ni1 146.50(12) . . ?
O2 Li2 C23 134.10(12) . . ?
O2 Li2 C2 134.07(12) . . ?
O2 Li2 C28 101.59(9) . . ?
O2 Li2 C9 110.88(10) . . ?
O2 Li2 C10 105.79(10) . . ?
C23 Li2 Ni1 48.62(5) . . ?
C23 Li2 C2 88.35(8) . . ?
C23 Li2 C28 32.75(5) . . ?
C23 Li2 C9 114.94(9) . . ?
C23 Li2 C10 111.47(10) . . ?
C2 Li2 Ni1 46.24(5) . . ?
C2 Li2 C28 116.91(9) . . ?
C2 Li2 C9 35.01(5) . . ?
C2 Li2 C10 60.95(7) . . ?
C9 Li2 C28 147.52(10) . . ?
C9 Li2 C10 31.59(5) . . ?
C10 Li2 C28 138.20(10) . . ?
Ni1 Li1 C3 81.60(7) . . ?
Ni1 Li1 C20 72.61(6) . . ?
O1 Li1 Ni1 166.49(13) . . ?
O1 Li1 C1 128.48(12) . . ?
O1 Li1 C3 95.62(10) . . ?
O1 Li1 C15 134.58(13) . . ?
O1 Li1 C20 117.72(11) . . ?
C1 Li1 Ni1 47.22(5) . . ?
C1 Li1 C3 34.41(5) . . ?
C1 Li1 C20 110.10(9) . . ?
C15 Li1 Ni1 49.31(5) . . ?
C15 Li1 C1 96.08(9) . . ?
C15 Li1 C3 129.77(10) . . ?
C15 Li1 C20 34.14(5) . . ?
C20 Li1 C3 132.35(10) . . ?

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 C23 C28 C30 0.43(16) . . . . ?
Ni1 C23 C28 C27 -178.85(10) . . . . ?
Ni1 C23 C28 Li2 70.37(9) . . . . ?
Ni1 C23 C24 C25 178.23(10) . . . . ?
Ni1 C23 C24 C29 -0.20(16) . . . . ?
Ni1 C2 C1 C3 -177.95(15) . . . . ?
Ni1 C2 C1 Li1 6.85(15) . . . . ?
Ni1 C2 C9 C10 -28.4(3) . . . . ?
Ni1 C2 C9 C14 147.75(16) . . . . ?
Ni1 C2 C9 Li2 25.44(18) . . . . ?
Ni1 C1 C3 C8 102.1(2) . . . . ?
Ni1 C1 C3 C4 -75.9(3) . . . . ?
Ni1 C1 C3 Li1 7.9(2) . . . . ?
Ni1 C15 C20 C22 -3.12(16) . . . . ?
Ni1 C15 C20 C19 175.21(10) . . . . ?
Ni1 C15 C20 Li1 -69.37(9) . . . . ?
Ni1 C15 C16 C21 4.74(16) . . . . ?
Ni1 C15 C16 C17 -174.31(10) . . . . ?
C23 Ni1 C2 C1 -175.96(7) . . . . ?
C23 Ni1 C2 C9 6.6(2) . . . . ?
C23 Ni1 C2 Li2 32.97(7) . . . . ?
C23 C28 C27 C26 0.0(2) . . . . ?
C23 C24 C25 C26 1.3(2) . . . . ?
C2 C1 C3 C8 -82.73(19) . . . . ?
C2 C1 C3 C4 99.19(17) . . . . ?
C2 C1 C3 Li1 -176.95(17) . . . . ?
C2 C9 C10 C11 176.25(12) . . . . ?
C2 C9 C10 Li2 47.40(11) . . . . ?
C2 C9 C14 C13 -176.67(12) . . . . ?
C1 Ni1 C2 C9 -177.4(2) . . . . ?
C1 Ni1 C2 Li2 -151.07(10) . . . . ?
C1 C2 C9 C10 155.12(14) . . . . ?
C1 C2 C9 C14 -28.7(2) . . . . ?
C1 C2 C9 Li2 -151.05(17) . . . . ?
C1 C3 C8 C7 -177.26(13) . . . . ?
C1 C3 C4 C5 177.42(14) . . . . ?
C3 C8 C7 C6 0.0(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C28 C23 C24 C25 -1.52(18) . . . . ?
C28 C23 C24 C29 -179.95(12) . . . . ?
C28 C27 C26 C25 -0.4(3) . . . . ?
C9 C2 C1 Ni1 178.32(15) . . . . ?
C9 C2 C1 C3 0.4(2) . . . . ?
C9 C2 C1 Li1 -174.83(14) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C9 C14 C13 C12 0.4(2) . . . . ?
C15 Ni1 C2 C1 9.72(15) . . . . ?
C15 Ni1 C2 C9 -167.68(16) . . . . ?
C15 Ni1 C2 Li2 -141.35(12) . . . . ?
C15 C20 C19 C18 -0.4(2) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
C20 C15 C16 C21 -178.32(12) . . . . ?
C20 C15 C16 C17 2.63(17) . . . . ?
C20 C19 C18 C17 1.7(2) . . . . ?
C24 C23 C28 C30 -179.83(11) . . . . ?
C24 C23 C28 C27 0.89(18) . . . . ?
C24 C23 C28 Li2 -109.90(12) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C10 C9 C14 C13 -0.39(19) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C14 C9 C10 C11 -0.07(18) . . . . ?
C14 C9 C10 Li2 -128.91(12) . . . . ?
C30 C28 C27 C26 -179.28(14) . . . . ?
C16 C15 C20 C22 179.92(11) . . . . ?
C16 C15 C20 C19 -1.75(17) . . . . ?
C16 C15 C20 Li1 113.66(12) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C22 C20 C19 C18 177.99(13) . . . . ?
C8 C3 C4 C5 -0.8(2) . . . . ?
C8 C7 C6 C5 -0.9(3) . . . . ?
C4 C3 C8 C7 0.9(2) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C29 C24 C25 C26 179.77(15) . . . . ?
C35 O2 C37 C38 169.21(13) . . . . ?
C21 C16 C17 C18 179.50(14) . . . . ?
C37 O2 C35 C36 -178.30(13) . . . . ?
C31 O1 C33 C34 177.13(14) . . . . ?
C33 O1 C31 C32 -174.34(14) . . . . ?
Li2 Ni1 C2 C1 151.07(10) . . . . ?
Li2 Ni1 C2 C9 -26.33(19) . . . . ?
Li2 O2 C35 C36 22.18(19) . . . . ?
Li2 O2 C37 C38 -30.67(18) . . . . ?
Li2 C23 C28 C30 -69.94(13) . . . . ?
Li2 C23 C28 C27 110.78(13) . . . . ?
Li2 C23 C24 C25 -100.43(14) . . . . ?
Li2 C23 C24 C29 81.14(14) . . . . ?
Li2 C2 C1 Ni1 40.98(13) . . . . ?
Li2 C2 C1 C3 -136.97(15) . . . . ?
Li2 C2 C1 Li1 47.8(2) . . . . ?
Li2 C2 C9 C10 -53.83(12) . . . . ?
Li2 C2 C9 C14 122.31(12) . . . . ?
Li2 C28 C27 C26 68.94(19) . . . . ?
Li2 C9 C10 C11 128.84(13) . . . . ?
Li2 C9 C14 C13 -96.93(16) . . . . ?
Li2 C10 C11 C12 92.80(18) . . . . ?
Li1 Ni1 C2 C1 -3.99(9) . . . . ?
Li1 Ni1 C2 C9 178.6(2) . . . . ?
Li1 Ni1 C2 Li2 -155.06(8) . . . . ?
Li1 O1 C31 C32 27.1(2) . . . . ?
Li1 O1 C33 C34 -21.65(19) . . . . ?
Li1 C1 C3 C8 94.22(13) . . . . ?
Li1 C1 C3 C4 -83.86(13) . . . . ?
Li1 C3 C8 C7 -110.29(14) . . . . ?
Li1 C3 C4 C5 115.45(15) . . . . ?
Li1 C15 C20 C22 66.26(13) . . . . ?
Li1 C15 C20 C19 -115.41(13) . . . . ?
Li1 C15 C16 C21 -80.69(15) . . . . ?
Li1 C15 C16 C17 100.25(14) . . . . ?
Li1 C20 C19 C18 -72.74(19) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH086_AMB-866
_database_code_depnum_ccdc_archive 'CCDC 2221336'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;

_audit_creation_date             2022-09-08T16:40:57-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C54 H67 Li4 Ni2 O3, C4 H10 O'
_chemical_formula_sum            'C58 H77 Li4 Ni2 O4'
_chemical_formula_weight         983.37

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.37091(7)
_cell_length_b                   19.44400(10)
_cell_length_c                   23.57916(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.8680(5)
_cell_angle_gamma                90
_cell_volume                     5550.49(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    63558
_cell_measurement_theta_min      2.966
_cell_measurement_theta_max      79.894

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.103
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             2100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.1156
1 1 1 0.1093
1 -1 1 0.1008
0 1 0 0.0813
0 1 -1 0.0713
0 -1 1 0.0731
0 0 -1 0.0445
0 0 1 0.0586
-1 -1 1 0.124
1 1 -1 0.1136
1 1 0 0.1128
-1 -1 0 0.1203
-1 0 1 0.1073
1 0 -1 0.1139
0 -1 -1 0.0643
0 1 1 0.0591
-1 1 1 0.1018
1 -1 -1 0.1055
-1 0 0 0.1031
-1 1 0 0.0999
1 -1 0 0.0988


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.77817
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.89

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0611467
_diffrn_orient_matrix_ub_12      0.0609827
_diffrn_orient_matrix_ub_13      -0.0340085
_diffrn_orient_matrix_ub_21      0.0659342
_diffrn_orient_matrix_ub_22      -0.0108519
_diffrn_orient_matrix_ub_23      -0.0480406
_diffrn_orient_matrix_ub_31      -0.0900526
_diffrn_orient_matrix_ub_32      -0.0494119
_diffrn_orient_matrix_ub_33      -0.0314911
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_number            107510
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             10163
_reflns_number_gt                9290
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+2.6886P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10163
_refine_ls_number_parameters     741
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.16381(2) 0.26610(2) 0.45438(2) 0.02921(9) Uani 1 1 d . . . . .
Ni2 Ni 0.24495(2) 0.26005(2) 0.35247(2) 0.02927(9) Uani 1 1 d . . . . .
O2 O 0.24915(15) 0.05460(7) 0.43192(8) 0.0598(4) Uani 1 1 d . U . . .
O3 O 0.55436(14) 0.29533(9) 0.28205(9) 0.0692(5) Uani 1 1 d . U . . .
C2 C 0.11814(13) 0.21903(8) 0.37714(7) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.10526(12) 0.28985(8) 0.37494(7) 0.0276(3) Uani 1 1 d . . . . .
O1 O 0.26025(19) 0.31526(10) 0.65191(7) 0.0773(6) Uani 1 1 d D . . . .
C3 C 0.02260(13) 0.33460(9) 0.34045(7) 0.0297(3) Uani 1 1 d . . . . .
C9 C 0.03643(14) 0.16429(8) 0.35790(7) 0.0309(3) Uani 1 1 d . . . . .
C48 C 0.18460(16) 0.35322(9) 0.49639(7) 0.0362(4) Uani 1 1 d . . . . .
C14 C 0.05841(16) 0.10803(9) 0.32498(8) 0.0388(4) Uani 1 1 d . . . . .
H14 H 0.128072 0.105047 0.314115 0.047 Uiso 1 1 calc R U . . .
C8 C 0.01078(17) 0.40391(10) 0.35486(8) 0.0415(4) Uani 1 1 d . . . . .
H8 H 0.052583 0.421145 0.390366 0.05 Uiso 1 1 calc R U . . .
C30 C 0.34898(14) 0.18762(9) 0.34078(9) 0.0380(4) Uani 1 1 d . . . . .
C41 C 0.31745(15) 0.34834(9) 0.34000(9) 0.0391(4) Uani 1 1 d . . . . .
C4 C -0.04501(14) 0.31169(10) 0.28850(8) 0.0376(4) Uani 1 1 d . . . . .
H4 H -0.041093 0.26488 0.27754 0.045 Uiso 1 1 calc R U . . .
C53 C 0.09599(18) 0.39079(10) 0.51216(8) 0.0428(4) Uani 1 1 d . . . . .
C10 C -0.06786(15) 0.16626(10) 0.37225(9) 0.0431(4) Uani 1 1 d . . . . .
H10 H -0.08623 0.203853 0.394212 0.052 Uiso 1 1 calc R U . . .
C46 C 0.28103(18) 0.39651(10) 0.29473(10) 0.0488(5) Uani 1 1 d . . . . .
C49 C 0.29070(19) 0.38306(11) 0.51530(9) 0.0485(5) Uani 1 1 d . . . . .
H49 H 0.352757 0.360613 0.50571 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0191(2) 0.05644(11) 0.30781(9) 0.0520(5) Uani 1 1 d . . . . .
H13 H -0.001986 0.019003 0.285318 0.062 Uiso 1 1 calc R U . . .
C35 C 0.34259(18) 0.15186(11) 0.28736(10) 0.0490(5) Uani 1 1 d . . . . .
C6 C -0.12378(18) 0.42418(13) 0.26759(10) 0.0567(6) Uani 1 1 d . . . . .
H6 H -0.171719 0.454535 0.242647 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0601(2) 0.44769(12) 0.31874(10) 0.0548(5) Uani 1 1 d . . . . .
H7 H -0.064827 0.494558 0.329357 0.066 Uiso 1 1 calc R U . . .
C31 C 0.44355(16) 0.17059(11) 0.38353(11) 0.0495(5) Uani 1 1 d . . . . .
H31 H 0.454329 0.193834 0.419695 0.059 Uiso 1 1 calc R U . . .
C5 C -0.11680(16) 0.35523(13) 0.25303(9) 0.0497(5) Uani 1 1 d . . . . .
H5 H -0.161846 0.338035 0.218379 0.06 Uiso 1 1 calc R U . . .
C12 C -0.1205(2) 0.05911(12) 0.32311(10) 0.0595(6) Uani 1 1 d . . . . .
H12 H -0.172942 0.023417 0.311874 0.071 Uiso 1 1 calc R U . . .
C42 C 0.41078(17) 0.36984(12) 0.38184(11) 0.0534(5) Uani 1 1 d . . . . .
H42 H 0.438657 0.339479 0.412982 0.064 Uiso 1 1 calc R U . . .
C11 C -0.14504(18) 0.11455(13) 0.35513(11) 0.0571(6) Uani 1 1 d . . . . .
H11 H -0.215226 0.117207 0.365444 0.069 Uiso 1 1 calc R U . . .
C54 C -0.02014(19) 0.36405(12) 0.49432(10) 0.0539(5) Uani 1 1 d . . . . .
H54A H -0.028283 0.33972 0.457281 0.081 Uiso 1 1 calc R U . . .
H54B H -0.072161 0.402634 0.49006 0.081 Uiso 1 1 calc R U . . .
H54C H -0.03564 0.332384 0.523982 0.081 Uiso 1 1 calc R U . . .
C52 C 0.1158(3) 0.45098(11) 0.54470(9) 0.0603(6) Uani 1 1 d . . . . .
H52 H 0.055411 0.47443 0.555126 0.072 Uiso 1 1 calc R U . . .
C50 C 0.3079(3) 0.44397(12) 0.54739(10) 0.0670(7) Uani 1 1 d . . . . .
H50 H 0.380508 0.462006 0.558874 0.08 Uiso 1 1 calc R U . . .
C47 C 0.1855(2) 0.38007(14) 0.24674(11) 0.0619(6) Uani 1 1 d . . . . .
H47A H 0.123889 0.411002 0.248819 0.093 Uiso 1 1 calc R U . . .
H47B H 0.162506 0.332345 0.250508 0.093 Uiso 1 1 calc R U . . .
H47C H 0.207408 0.386081 0.209403 0.093 Uiso 1 1 calc R U . . .
C45 C 0.3360(3) 0.45978(13) 0.29379(14) 0.0719(8) Uani 1 1 d . . . . .
H45 H 0.310134 0.491331 0.263246 0.086 Uiso 1 1 calc R U . . .
C32 C 0.52200(19) 0.12158(14) 0.37563(14) 0.0684(7) Uani 1 1 d . . . . .
H32 H 0.583315 0.111949 0.406102 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1366(6) 0.1692(6) 0.5358(5) 0.067(4) Uani 0.177(10) 1 d G U P A 1
C21 C 0.1593(15) 0.1222(6) 0.5811(6) 0.079(5) Uani 0.177(10) 1 d G U P A 1
H21 H 0.100479 0.101895 0.595568 0.094 Uiso 0.177(10) 1 calc R U P A 1
C22 C 0.2680(18) 0.1049(6) 0.6053(5) 0.075(5) Uani 0.177(10) 1 d G U P A 1
H22 H 0.283513 0.072767 0.636292 0.09 Uiso 0.177(10) 1 calc R U P A 1
C23 C 0.3540(12) 0.1346(8) 0.5842(7) 0.077(5) Uani 0.177(10) 1 d G U P A 1
H23 H 0.428339 0.122751 0.60073 0.092 Uiso 0.177(10) 1 calc R U P A 1
C24 C 0.3313(3) 0.1816(6) 0.5389(6) 0.060(4) Uani 0.177(10) 1 d G U P A 1
H24 H 0.390132 0.201865 0.524445 0.072 Uiso 0.177(10) 1 calc R U P A 1
C19 C 0.2226(2) 0.19888(10) 0.51469(8) 0.0477(4) Uani 1 1 d G U . . .
C34 C 0.4216(2) 0.10279(13) 0.28019(13) 0.0668(7) Uani 1 1 d . . . . .
H34 H 0.413775 0.079371 0.244219 0.08 Uiso 1 1 calc R U . . .
C36 C 0.2506(2) 0.16831(15) 0.23712(10) 0.0649(6) Uani 1 1 d . . . . .
H36A H 0.277459 0.200071 0.210842 0.097 Uiso 1 1 calc R U . . .
H36B H 0.18959 0.189754 0.251347 0.097 Uiso 1 1 calc R U . . .
H36C H 0.224632 0.125853 0.216321 0.097 Uiso 1 1 calc R U . . .
C33 C 0.5102(2) 0.08775(14) 0.32416(15) 0.0754(8) Uani 1 1 d . . . . .
H33 H 0.562721 0.054067 0.318641 0.09 Uiso 1 1 calc R U . . .
C43 C 0.4641(2) 0.43262(15) 0.38014(15) 0.0755(8) Uani 1 1 d . . . . .
H43 H 0.526183 0.444146 0.40954 0.091 Uiso 1 1 calc R U . . .
C51 C 0.2214(3) 0.47756(12) 0.56228(10) 0.0722(8) Uani 1 1 d . . . . .
H51 H 0.233214 0.5187 0.584429 0.087 Uiso 1 1 calc R U . . .
C44 C 0.4269(3) 0.47713(14) 0.33637(17) 0.0845(10) Uani 1 1 d . . . . .
H44 H 0.462871 0.520049 0.334824 0.101 Uiso 1 1 calc R U . . .
O4 O 0.2698(3) 0.6635(2) 0.43689(17) 0.1419(12) Uani 1 1 d . . . . .
C40 C 0.4620(3) 0.35058(19) 0.19843(14) 0.0829(9) Uani 1 1 d . . . . .
H40A H 0.473385 0.380034 0.166427 0.124 Uiso 1 1 calc R U . . .
H40B H 0.403609 0.370102 0.215959 0.124 Uiso 1 1 calc R U . . .
H40C H 0.440393 0.304422 0.183647 0.124 Uiso 1 1 calc R U . . .
C27 C 0.1527(4) 0.0229(2) 0.45329(18) 0.0583(9) Uani 0.764(5) 1 d . U P B 2
H27A H 0.108959 0.060215 0.466167 0.07 Uiso 0.764(5) 1 calc R U P B 2
H27B H 0.104349 -0.000913 0.420455 0.07 Uiso 0.764(5) 1 calc R U P B 2
C55 C 0.2199(3) 0.54525(19) 0.41101(14) 0.0869(9) Uani 1 1 d . . . . .
H55A H 0.162504 0.570593 0.384257 0.13 Uiso 1 1 calc R U . . .
H55B H 0.187672 0.52393 0.441367 0.13 Uiso 1 1 calc R U . . .
H55C H 0.250659 0.509462 0.389698 0.13 Uiso 1 1 calc R U . . .
C38 C 0.6609(3) 0.27438(18) 0.31927(18) 0.0868(9) Uani 1 1 d . U . . .
H38A H 0.649585 0.231065 0.33934 0.104 Uiso 1 1 calc R U . . .
H38B H 0.714398 0.264833 0.294272 0.104 Uiso 1 1 calc R U . . .
C39 C 0.5653(3) 0.34637(17) 0.24237(15) 0.0826(8) Uani 1 1 d . . . . .
H39 H 0.629036 0.37401 0.243419 0.099 Uiso 1 1 calc R U . . .
C25 C 0.0137(16) 0.1741(15) 0.5238(12) 0.058(4) Uani 0.177(10) 1 d . U P A 1
H25A H -0.011039 0.206579 0.49198 0.086 Uiso 0.177(10) 1 calc R U P A 1
H25B H -0.018307 0.128741 0.512933 0.086 Uiso 0.177(10) 1 calc R U P A 1
H25C H -0.01017 0.190359 0.558612 0.086 Uiso 0.177(10) 1 calc R U P A 1
C17 C 0.3620(3) 0.34186(16) 0.68138(13) 0.0962(12) Uani 1 1 d . U . . .
H17A H 0.372725 0.331324 0.723241 0.115 Uiso 1 1 calc R U . . .
H17B H 0.36283 0.392452 0.676728 0.115 Uiso 1 1 calc R U . . .
C18 C 0.4507(3) 0.3110(2) 0.65766(15) 0.1027(13) Uani 1 1 d . U . . .
H18A H 0.522047 0.328228 0.678917 0.154 Uiso 1 1 calc R U . . .
H18B H 0.441318 0.323273 0.616619 0.154 Uiso 1 1 calc R U . . .
H18C H 0.448255 0.260908 0.661513 0.154 Uiso 1 1 calc R U . . .
C28 C 0.2957(4) 0.01084(19) 0.3915(2) 0.0690(10) Uani 0.764(5) 1 d . U P B 1
H28A H 0.236342 -0.021013 0.373126 0.083 Uiso 0.764(5) 1 calc R U P B 1
H28B H 0.310868 0.041344 0.360451 0.083 Uiso 0.764(5) 1 calc R U P B 1
C37 C 0.7077(3) 0.3245(2) 0.36180(17) 0.1001(11) Uani 1 1 d . . . . .
H37A H 0.718426 0.367852 0.342466 0.15 Uiso 1 1 calc R U . . .
H37B H 0.779107 0.307912 0.383548 0.15 Uiso 1 1 calc R U . . .
H37C H 0.657707 0.33205 0.388478 0.15 Uiso 1 1 calc R U . . .
C16 C 0.1741(5) 0.3465(3) 0.68035(18) 0.0948(19) Uani 0.766(9) 1 d D U P C 1
H16A H 0.190396 0.335582 0.722253 0.114 Uiso 0.766(9) 1 calc R U P C 1
H16B H 0.173947 0.397152 0.675902 0.114 Uiso 0.766(9) 1 calc R U P C 1
C26 C 0.1848(4) -0.02677(19) 0.50151(17) 0.0812(12) Uani 0.764(5) 1 d . U P B 2
H26A H 0.118244 -0.044844 0.512737 0.122 Uiso 0.764(5) 1 calc R U P B 2
H26B H 0.226337 -0.064764 0.488954 0.122 Uiso 0.764(5) 1 calc R U P B 2
H26C H 0.230956 -0.003532 0.534743 0.122 Uiso 0.764(5) 1 calc R U P B 2
C56 C 0.3095(4) 0.5937(2) 0.4380(3) 0.1356(17) Uani 1 1 d . U . . .
H56A H 0.338802 0.579691 0.478617 0.163 Uiso 1 1 calc R U . . .
H56B H 0.370693 0.591106 0.416811 0.163 Uiso 1 1 calc R U . . .
Li2 Li 0.2491(3) 0.15370(16) 0.42168(14) 0.0406(7) Uani 1 1 d . . . . .
C57 C 0.3442(5) 0.7121(3) 0.4626(3) 0.1405(19) Uani 1 1 d . . . . .
H57A H 0.396103 0.721277 0.43669 0.169 Uiso 0.65(3) 1 calc R U P D 1
H57B H 0.387657 0.692465 0.498967 0.169 Uiso 0.65(3) 1 calc R U P D 1
H57C H 0.416619 0.705757 0.451699 0.169 Uiso 0.35(3) 1 calc R U P D 2
H57D H 0.354527 0.710212 0.505369 0.169 Uiso 0.35(3) 1 calc R U P D 2
Li4 Li 0.2226(3) 0.36788(16) 0.40757(13) 0.0405(7) Uani 1 1 d . . . . .
C15 C 0.0675(6) 0.3188(3) 0.6532(2) 0.109(2) Uani 0.766(9) 1 d D U P C 1
H15A H 0.01029 0.33879 0.67135 0.163 Uiso 0.766(9) 1 calc R U P C 1
H15B H 0.051818 0.330102 0.611796 0.163 Uiso 0.766(9) 1 calc R U P C 1
H15C H 0.068214 0.26873 0.657998 0.163 Uiso 0.766(9) 1 calc R U P C 1
Li3 Li 0.4252(3) 0.2755(2) 0.3112(2) 0.0560(9) Uani 1 1 d . . . . .
Li1 Li 0.2354(4) 0.2871(2) 0.57179(15) 0.0580(10) Uani 1 1 d . . . . .
C29 C 0.3923(8) -0.0297(4) 0.4105(6) 0.090(3) Uani 0.479(18) 1 d . U P B 1
H29A H 0.409747 -0.054851 0.37751 0.135 Uiso 0.764(5) 1 calc R U P B 1
H29B H 0.454365 0.000305 0.42719 0.135 Uiso 0.764(5) 1 calc R U P B 1
H29C H 0.379275 -0.062524 0.439962 0.135 Uiso 0.764(5) 1 calc R U P B 1
C58 C 0.2989(11) 0.7769(7) 0.4763(13) 0.180(7) Uani 0.65(3) 1 d . U P D 1
H58A H 0.3591 0.807578 0.494362 0.27 Uiso 0.65(3) 1 calc R U P D 1
H58B H 0.2577 0.798115 0.440584 0.27 Uiso 0.65(3) 1 calc R U P D 1
H58C H 0.249226 0.769208 0.503067 0.27 Uiso 0.65(3) 1 calc R U P D 1
C27A C 0.2364(11) 0.0192(5) 0.4743(5) 0.063(2) Uani 0.236(5) 1 d . U P B 1
H27C H 0.247794 0.046622 0.510452 0.075 Uiso 0.236(5) 1 calc R U P B 1
H27D H 0.285706 -0.021381 0.480092 0.075 Uiso 0.236(5) 1 calc R U P B 1
C28A C 0.3344(13) 0.0098(6) 0.4299(9) 0.075(3) Uani 0.236(5) 1 d . U P B 2
H28C H 0.40196 0.036078 0.427797 0.09 Uiso 0.236(5) 1 calc R U P B 2
H28D H 0.349862 -0.018288 0.465734 0.09 Uiso 0.236(5) 1 calc R U P B 2
C29A C 0.3086(18) -0.0305(11) 0.3848(9) 0.084(6) Uani 0.168(9) 1 d . U P B 2
H29D H 0.3699 -0.062169 0.383906 0.126 Uiso 0.236(5) 1 calc R U P B 2
H29E H 0.242267 -0.056976 0.387269 0.126 Uiso 0.236(5) 1 calc R U P B 2
H29F H 0.294273 -0.002705 0.3494 0.126 Uiso 0.236(5) 1 calc R U P B 2
C26A C 0.1186(16) -0.0004(10) 0.4539(9) 0.090(6) Uani 0.236(5) 1 d . U P B 1
H26D H 0.094966 -0.029284 0.48315 0.136 Uiso 0.236(5) 1 calc R U P B 1
H26E H 0.072917 0.041116 0.447483 0.136 Uiso 0.236(5) 1 calc R U P B 1
H26F H 0.110407 -0.026133 0.41746 0.136 Uiso 0.236(5) 1 calc R U P B 1
C29B C 0.4167(10) -0.0074(8) 0.4504(9) 0.096(6) Uani 0.353(18) 1 d . U P E 3
C16A C 0.1577(9) 0.2908(7) 0.6702(7) 0.089(5) Uani 0.234(9) 1 d D U P A 2
H16D H 0.108072 0.266374 0.638268 0.106 Uiso 0.234(9) 1 calc R U P C 2
H16C H 0.175769 0.260027 0.704289 0.106 Uiso 0.234(9) 1 calc R U P C 2
C15A C 0.109(3) 0.3543(10) 0.6845(12) 0.136(12) Uani 0.234(9) 1 d D . P A 2
H15D H 0.039759 0.344205 0.69726 0.203 Uiso 0.234(9) 1 calc R U P C 2
H15E H 0.159994 0.377756 0.715706 0.203 Uiso 0.234(9) 1 calc R U P C 2
H15F H 0.092854 0.38405 0.650229 0.203 Uiso 0.234(9) 1 calc R U P C 2
C58A C 0.283(2) 0.7905(10) 0.4354(17) 0.156(9) Uani 0.35(3) 1 d . U P D 2
H58D H 0.330762 0.828797 0.451695 0.233 Uiso 0.35(3) 1 calc R U P D 2
H58E H 0.272547 0.790909 0.393099 0.233 Uiso 0.35(3) 1 calc R U P D 2
H58F H 0.210908 0.795332 0.446377 0.233 Uiso 0.35(3) 1 calc R U P D 2
C25A C 0.0484(5) 0.1652(4) 0.5388(3) 0.0719(12) Uani 0.823(10) 1 d . U P A 2
H25D H 0.019891 0.135846 0.566227 0.108 Uiso 0.823(10) 1 calc R U P A 2
H25E H 0.026882 0.212978 0.543573 0.108 Uiso 0.823(10) 1 calc R U P A 2
H25F H 0.017717 0.15 0.499142 0.108 Uiso 0.823(10) 1 calc R U P A 2
C20A C 0.1671(4) 0.16021(17) 0.54990(15) 0.0572(8) Uani 0.823(10) 1 d . U P A 2
C21A C 0.2219(6) 0.11758(19) 0.59461(17) 0.0777(13) Uani 0.823(10) 1 d . U P A
2
H21A H 0.180569 0.093009 0.617741 0.093 Uiso 0.823(10) 1 calc R U P A 2
C22A C 0.3347(6) 0.1110(2) 0.60531(16) 0.0886(15) Uani 0.823(10) 1 d . U P A 2
H22A H 0.370182 0.080318 0.634669 0.106 Uiso 0.823(10) 1 calc R U P A 2
C23A C 0.3983(5) 0.1489(2) 0.57349(17) 0.0816(11) Uani 0.823(10) 1 d . U P A 2
H23A H 0.476571 0.145086 0.581547 0.098 Uiso 0.823(10) 1 calc R U P A 2
C24A C 0.3434(3) 0.1926(3) 0.5294(2) 0.0628(8) Uani 0.823(10) 1 d . U P A 2
H24A H 0.386104 0.219092 0.5083 0.075 Uiso 0.823(10) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7906(4) . ?
Ni1 C2 2.0126(16) . ?
Ni1 C1 1.9206(16) . ?
Ni1 C48 1.9524(17) . ?
Ni1 C19 1.9582(19) . ?
Ni1 Li2 2.612(3) . ?
Ni1 Li4 2.448(3) . ?
Ni1 Li1 2.758(3) . ?
Ni2 C2 1.9521(16) . ?
Ni2 C1 1.9948(16) . ?
Ni2 C30 1.9651(18) . ?
Ni2 C41 1.9865(18) . ?
Ni2 Li2 2.628(3) . ?
Ni2 Li4 2.511(3) . ?
Ni2 Li3 2.627(3) . ?
O2 C27 1.519(5) . ?
O2 C28 1.479(5) . ?
O2 Li2 1.942(3) . ?
O2 C27A 1.250(11) . ?
O2 C28A 1.376(13) . ?
O3 C38 1.483(4) . ?
O3 C39 1.389(4) . ?
O3 Li3 1.904(4) . ?
C2 C1 1.386(2) . ?
C2 C9 1.474(2) . ?
C2 Li2 2.155(3) . ?
C1 C3 1.457(2) . ?
C1 Li4 2.131(3) . ?
O1 C17 1.405(4) . ?
O1 C16 1.500(5) . ?
O1 Li1 1.930(4) . ?
O1 C16A 1.499(6) . ?
C3 C8 1.405(3) . ?
C3 C4 1.406(2) . ?
C3 Li4 2.727(4) . ?
C9 C14 1.400(3) . ?
C9 C10 1.400(3) . ?
C9 Li2 2.757(4) . ?
C48 C53 1.429(3) . ?
C48 C49 1.420(3) . ?
C48 Li4 2.257(4) . ?
C48 Li1 2.179(4) . ?
C14 H14 0.95 . ?
C14 C13 1.389(3) . ?
C8 H8 0.95 . ?
C8 C7 1.383(3) . ?
C30 C35 1.427(3) . ?
C30 C31 1.417(3) . ?
C30 Li2 2.563(4) . ?
C30 Li3 2.136(4) . ?
C41 C46 1.422(3) . ?
C41 C42 1.419(3) . ?
C41 Li4 2.197(4) . ?
C41 Li3 2.149(4) . ?
C4 H4 0.95 . ?
C4 C5 1.378(3) . ?
C53 C54 1.504(3) . ?
C53 C52 1.393(3) . ?
C10 H10 0.95 . ?
C10 C11 1.388(3) . ?
C46 C47 1.493(4) . ?
C46 C45 1.408(3) . ?
C49 H49 0.95 . ?
C49 C50 1.398(3) . ?
C13 H13 0.95 . ?
C13 C12 1.375(4) . ?
C35 C34 1.400(3) . ?
C35 C36 1.499(3) . ?
C6 H6 0.95 . ?
C6 C7 1.376(3) . ?
C6 C5 1.391(4) . ?
C7 H7 0.95 . ?
C31 H31 0.95 . ?
C31 C32 1.400(3) . ?
C5 H5 0.95 . ?
C12 H12 0.95 . ?
C12 C11 1.385(4) . ?
C42 H42 0.95 . ?
C42 C43 1.392(3) . ?
C11 H11 0.95 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C52 H52 0.95 . ?
C52 C51 1.387(4) . ?
C50 H50 0.95 . ?
C50 C51 1.360(4) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C45 H45 0.95 . ?
C45 C44 1.387(5) . ?
C32 H32 0.95 . ?
C32 C33 1.362(4) . ?
C20 C21 1.39 . ?
C20 C19 1.39 . ?
C20 C25 1.490(19) . ?
C21 H21 0.95 . ?
C21 C22 1.39 . ?
C22 H22 0.95 . ?
C22 C23 1.39 . ?
C23 H23 0.95 . ?
C23 C24 1.39 . ?
C24 H24 0.95 . ?
C24 C19 1.39 . ?
C19 Li2 2.447(4) . ?
C19 Li1 2.166(4) . ?
C19 C20A 1.400(4) . ?
C19 C24A 1.468(5) . ?
C34 H34 0.95 . ?
C34 C33 1.377(4) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C33 H33 0.95 . ?
C43 H43 0.95 . ?
C43 C44 1.353(5) . ?
C51 H51 0.95 . ?
C44 H44 0.95 . ?
O4 C56 1.441(6) . ?
O4 C57 1.372(6) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C40 C39 1.473(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C26 1.482(6) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C55 C56 1.493(6) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C38 C37 1.433(5) . ?
C39 H39 0.95 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C17 C18 1.459(5) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C28 C29 1.425(9) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C16 C15 1.447(7) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
Li2 C24A 2.677(5) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C57 H57C 0.99 . ?
C57 H57D 0.99 . ?
C57 C58 1.442(12) . ?
C57 C58A 1.76(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
Li1 C16A 2.689(12) . ?
Li1 C20A 2.625(5) . ?
Li1 C24A 2.591(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?
C27A C26A 1.49(2) . ?
C28A H28C 0.99 . ?
C28A H28D 0.99 . ?
C28A C29A 1.31(3) . ?
C29A H29D 0.98 . ?
C29A H29E 0.98 . ?
C29A H29F 0.98 . ?
C26A H26D 0.98 . ?
C26A H26E 0.98 . ?
C26A H26F 0.98 . ?
C16A H16D 0.99 . ?
C16A H16C 0.99 . ?
C16A C15A 1.446(7) . ?
C15A H15D 0.98 . ?
C15A H15E 0.98 . ?
C15A H15F 0.98 . ?
C58A H58D 0.98 . ?
C58A H58E 0.98 . ?
C58A H58F 0.98 . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?
C25A C20A 1.441(6) . ?
C20A C21A 1.401(5) . ?
C21A H21A 0.95 . ?
C21A C22A 1.371(7) . ?
C22A H22A 0.95 . ?
C22A C23A 1.403(7) . ?
C23A H23A 0.95 . ?
C23A C24A 1.404(5) . ?
C24A H24A 0.95 . ?

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 44.39(5) . . ?
C2 Ni1 Li2 53.67(8) . . ?
C2 Ni1 Li4 90.78(9) . . ?
C2 Ni1 Li1 161.46(9) . . ?
C1 Ni1 Ni2 45.62(5) . . ?
C1 Ni1 C2 41.18(7) . . ?
C1 Ni1 C48 105.67(7) . . ?
C1 Ni1 C19 151.41(7) . . ?
C1 Ni1 Li2 90.43(9) . . ?
C1 Ni1 Li4 56.86(9) . . ?
C1 Ni1 Li1 157.25(9) . . ?
C48 Ni1 Ni2 116.12(6) . . ?
C48 Ni1 C2 146.81(7) . . ?
C48 Ni1 C19 102.72(7) . . ?
C48 Ni1 Li2 148.95(9) . . ?
C48 Ni1 Li4 60.47(9) . . ?
C48 Ni1 Li1 51.73(9) . . ?
C19 Ni1 Ni2 116.84(6) . . ?
C19 Ni1 C2 110.30(7) . . ?
C19 Ni1 Li2 62.84(9) . . ?
C19 Ni1 Li4 140.04(11) . . ?
C19 Ni1 Li1 51.34(10) . . ?
Li2 Ni1 Ni2 58.11(7) . . ?
Li2 Ni1 Li1 110.77(11) . . ?
Li4 Ni1 Ni2 56.84(7) . . ?
Li4 Ni1 Li2 111.57(11) . . ?
Li4 Ni1 Li1 105.61(11) . . ?
Li1 Ni1 Ni2 140.58(10) . . ?
C2 Ni2 Ni1 46.15(5) . . ?
C2 Ni2 C1 41.10(7) . . ?
C2 Ni2 C30 109.79(7) . . ?
C2 Ni2 C41 144.31(7) . . ?
C2 Ni2 Li2 53.70(9) . . ?
C2 Ni2 Li4 90.37(9) . . ?
C2 Ni2 Li3 162.24(10) . . ?
C1 Ni2 Ni1 43.48(5) . . ?
C1 Ni2 Li2 88.35(9) . . ?
C1 Ni2 Li4 55.02(9) . . ?
C1 Ni2 Li3 155.91(10) . . ?
C30 Ni2 Ni1 120.86(6) . . ?
C30 Ni2 C1 150.87(7) . . ?
C30 Ni2 C41 105.66(7) . . ?
C30 Ni2 Li2 66.00(9) . . ?
C30 Ni2 Li4 144.66(9) . . ?
C30 Ni2 Li3 53.10(10) . . ?
C41 Ni2 Ni1 110.14(6) . . ?
C41 Ni2 C1 103.33(7) . . ?
C41 Ni2 Li2 145.09(9) . . ?
C41 Ni2 Li4 57.06(9) . . ?
C41 Ni2 Li3 53.35(10) . . ?
Li2 Ni2 Ni1 57.53(7) . . ?
Li4 Ni2 Ni1 54.70(7) . . ?
Li4 Ni2 Li2 109.02(10) . . ?
Li4 Ni2 Li3 106.76(11) . . ?
Li3 Ni2 Ni1 142.85(10) . . ?
Li3 Ni2 Li2 114.19(12) . . ?
C27 O2 Li2 117.7(2) . . ?
C28 O2 Li2 118.7(2) . . ?
C27A O2 C28 109.2(6) . . ?
C27A O2 Li2 130.4(5) . . ?
C28A O2 C27 114.4(6) . . ?
C28A O2 Li2 127.2(5) . . ?
C38 O3 Li3 116.1(2) . . ?
C39 O3 C38 113.4(2) . . ?
C39 O3 Li3 126.4(2) . . ?
Ni1 C2 Li2 77.53(10) . . ?
Ni2 C2 Ni1 89.46(6) . . ?
Ni2 C2 Li2 79.41(11) . . ?
C1 C2 Ni1 65.85(9) . . ?
C1 C2 Ni2 71.11(9) . . ?
C1 C2 C9 129.77(14) . . ?
C1 C2 Li2 132.31(14) . . ?
C9 C2 Ni1 130.85(12) . . ?
C9 C2 Ni2 138.23(12) . . ?
C9 C2 Li2 97.11(13) . . ?
Ni1 C1 Ni2 90.89(7) . . ?
Ni1 C1 Li4 74.15(10) . . ?
Ni2 C1 Li4 74.90(10) . . ?
C2 C1 Ni1 72.97(9) . . ?
C2 C1 Ni2 67.80(9) . . ?
C2 C1 C3 132.57(14) . . ?
C2 C1 Li4 128.99(15) . . ?
C3 C1 Ni1 140.24(12) . . ?
C3 C1 Ni2 124.91(11) . . ?
C3 C1 Li4 97.14(14) . . ?
C17 O1 C16 106.0(3) . . ?
C17 O1 Li1 122.3(3) . . ?
C17 O1 C16A 134.4(6) . . ?
C16 O1 Li1 124.6(3) . . ?
C16A O1 Li1 102.6(6) . . ?
C1 C3 Li4 50.85(11) . . ?
C8 C3 C1 122.28(15) . . ?
C8 C3 C4 116.22(16) . . ?
C8 C3 Li4 76.06(13) . . ?
C4 C3 C1 121.36(15) . . ?
C4 C3 Li4 152.49(14) . . ?
C2 C9 Li2 50.86(10) . . ?
C14 C9 C2 122.40(16) . . ?
C14 C9 C10 116.68(16) . . ?
C14 C9 Li2 88.37(13) . . ?
C10 C9 C2 120.91(16) . . ?
C10 C9 Li2 133.94(15) . . ?
Ni1 C48 Li4 70.71(10) . . ?
Ni1 C48 Li1 83.57(12) . . ?
C53 C48 Ni1 123.20(14) . . ?
C53 C48 Li4 119.63(15) . . ?
C53 C48 Li1 101.36(17) . . ?
C49 C48 Ni1 122.04(15) . . ?
C49 C48 C53 114.73(17) . . ?
C49 C48 Li4 83.35(15) . . ?
C49 C48 Li1 83.81(16) . . ?
Li1 C48 Li4 138.72(17) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.63(19) . . ?
C13 C14 H14 119.2 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.74(19) . . ?
C7 C8 H8 119.1 . . ?
Ni2 C30 Li2 69.53(9) . . ?
Ni2 C30 Li3 79.55(12) . . ?
C35 C30 Ni2 123.66(15) . . ?
C35 C30 Li2 125.73(15) . . ?
C35 C30 Li3 92.85(17) . . ?
C31 C30 Ni2 122.43(15) . . ?
C31 C30 C35 113.68(18) . . ?
C31 C30 Li2 82.20(14) . . ?
C31 C30 Li3 93.64(17) . . ?
Li3 C30 Li2 139.59(16) . . ?
Ni2 C41 Li4 73.59(10) . . ?
Ni2 C41 Li3 78.78(12) . . ?
C46 C41 Ni2 126.68(15) . . ?
C46 C41 Li4 107.24(15) . . ?
C46 C41 Li3 108.58(17) . . ?
C42 C41 Ni2 118.65(16) . . ?
C42 C41 C46 114.51(19) . . ?
C42 C41 Li4 85.66(15) . . ?
C42 C41 Li3 86.84(17) . . ?
Li3 C41 Li4 143.27(17) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.84(19) . . ?
C5 C4 H4 119.1 . . ?
C48 C53 C54 119.36(17) . . ?
C52 C53 C48 121.0(2) . . ?
C52 C53 C54 119.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C41 C46 C47 120.47(19) . . ?
C45 C46 C41 120.5(2) . . ?
C45 C46 C47 119.0(2) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.0(2) . . ?
C50 C49 H49 118.5 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C30 C35 C36 119.28(19) . . ?
C34 C35 C30 121.7(2) . . ?
C34 C35 C36 119.0(2) . . ?
C7 C6 H6 120.6 . . ?
C7 C6 C5 118.89(18) . . ?
C5 C6 H6 120.6 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C30 C31 H31 118 . . ?
C32 C31 C30 123.9(2) . . ?
C32 C31 H31 118 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.11(18) . . ?
C11 C12 H12 120.4 . . ?
C41 C42 H42 117.9 . . ?
C43 C42 C41 124.1(3) . . ?
C43 C42 H42 117.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C52 H52 119.1 . . ?
C51 C52 C53 121.7(2) . . ?
C51 C52 H52 119.1 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.6(3) . . ?
C44 C45 H45 119.2 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C21 C20 C19 120 . . ?
C21 C20 C25 103.0(11) . . ?
C19 C20 C25 137.0(11) . . ?
C20 C21 H21 120 . . ?
C20 C21 C22 120 . . ?
C22 C21 H21 120 . . ?
C21 C22 H22 120 . . ?
C23 C22 C21 120 . . ?
C23 C22 H22 120 . . ?
C22 C23 H23 120 . . ?
C22 C23 C24 120 . . ?
C24 C23 H23 120 . . ?
C23 C24 H24 120 . . ?
C19 C24 C23 120 . . ?
C19 C24 H24 120 . . ?
Ni1 C19 Li2 71.76(9) . . ?
Ni1 C19 Li1 83.76(12) . . ?
C20 C19 Ni1 109.9(5) . . ?
C20 C19 Li2 115.2(6) . . ?
C20 C19 Li1 94.0(5) . . ?
C24 C19 Ni1 130.0(5) . . ?
C24 C19 C20 120 . . ?
C24 C19 Li2 89.1(6) . . ?
C24 C19 Li1 89.8(6) . . ?
Li1 C19 Li2 146.65(17) . . ?
C20A C19 Ni1 129.4(3) . . ?
C20A C19 Li2 120.76(19) . . ?
C20A C19 Li1 92.2(2) . . ?
C20A C19 C24A 114.5(3) . . ?
C24A C19 Ni1 115.8(2) . . ?
C24A C19 Li2 82.2(2) . . ?
C24A C19 Li1 88.8(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C33 C34 119.4(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C52 C51 H51 120.4 . . ?
C50 C51 C52 119.1(2) . . ?
C50 C51 H51 120.4 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
C57 O4 C56 116.5(4) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
O2 C27 H27A 108.6 . . ?
O2 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C26 C27 O2 114.5(4) . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O3 C38 H38A 108.7 . . ?
O3 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 O3 114.2(3) . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
O3 C39 C40 108.8(3) . . ?
O3 C39 H39 125.6 . . ?
C40 C39 H39 125.6 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C17 H17A 109.9 . . ?
O1 C17 H17B 109.9 . . ?
O1 C17 C18 109.1(2) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C28 H28A 106.9 . . ?
O2 C28 H28B 106.9 . . ?
H28A C28 H28B 106.7 . . ?
C29 C28 O2 121.9(7) . . ?
C29 C28 H28A 106.9 . . ?
C29 C28 H28B 106.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C16 H16A 110 . . ?
O1 C16 H16B 110 . . ?
H16A C16 H16B 108.4 . . ?
C15 C16 O1 108.5(4) . . ?
C15 C16 H16A 110 . . ?
C15 C16 H16B 110 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C56 C55 111.4(4) . . ?
O4 C56 H56A 109.3 . . ?
O4 C56 H56B 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108 . . ?
Ni1 Li2 Ni2 64.36(7) . . ?
Ni1 Li2 C9 72.55(9) . . ?
Ni1 Li2 C31 115.44(12) . . ?
Ni1 Li2 C24A 66.87(12) . . ?
Ni2 Li2 C9 73.01(9) . . ?
Ni2 Li2 C31 67.08(9) . . ?
Ni2 Li2 C24A 108.44(16) . . ?
O2 Li2 Ni1 141.57(18) . . ?
O2 Li2 Ni2 149.03(17) . . ?
O2 Li2 C2 128.78(17) . . ?
O2 Li2 C9 96.75(14) . . ?
O2 Li2 C30 111.11(16) . . ?
O2 Li2 C31 100.44(14) . . ?
O2 Li2 C19 103.97(16) . . ?
O2 Li2 C24A 99.97(18) . . ?
C2 Li2 Ni1 48.80(8) . . ?
C2 Li2 Ni2 46.89(8) . . ?
C2 Li2 C9 32.03(7) . . ?
C2 Li2 C30 85.11(12) . . ?
C2 Li2 C31 112.96(15) . . ?
C2 Li2 C19 89.95(13) . . ?
C2 Li2 C24A 115.67(16) . . ?
C30 Li2 Ni1 106.88(12) . . ?
C30 Li2 Ni2 44.47(7) . . ?
C30 Li2 C9 97.29(12) . . ?
C30 Li2 C31 30.64(7) . . ?
C30 Li2 C24A 116.83(17) . . ?
C31 Li2 C9 127.76(14) . . ?
C19 Li2 Ni1 45.41(7) . . ?
C19 Li2 Ni2 106.55(12) . . ?
C19 Li2 C9 99.97(13) . . ?
C19 Li2 C30 138.49(15) . . ?
C19 Li2 C31 122.47(14) . . ?
C19 Li2 C24A 32.90(12) . . ?
C24A Li2 C9 132.61(16) . . ?
C24A Li2 C31 92.14(15) . . ?
O4 C57 H57A 108.2 . . ?
O4 C57 H57B 108.2 . . ?
O4 C57 H57C 111 . . ?
O4 C57 H57D 111 . . ?
O4 C57 C58 116.5(7) . . ?
O4 C57 C58A 103.6(11) . . ?
H57A C57 H57B 107.3 . . ?
H57C C57 H57D 109 . . ?
C58 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C58A C57 H57C 111 . . ?
C58A C57 H57D 111 . . ?
Ni1 Li4 Ni2 68.46(8) . . ?
Ni1 Li4 C3 75.61(9) . . ?
Ni1 Li4 C8 93.76(11) . . ?
Ni1 Li4 C49 73.10(10) . . ?
Ni1 Li4 C42 119.67(15) . . ?
Ni2 Li4 C3 71.64(9) . . ?
Ni2 Li4 C8 100.07(11) . . ?
Ni2 Li4 C49 124.67(15) . . ?
Ni2 Li4 C42 71.54(10) . . ?
C1 Li4 Ni1 48.99(8) . . ?
C1 Li4 Ni2 50.08(8) . . ?
C1 Li4 C3 32.01(7) . . ?
C1 Li4 C48 89.34(13) . . ?
C1 Li4 C8 60.20(10) . . ?
C1 Li4 C41 92.34(13) . . ?
C1 Li4 C49 120.54(15) . . ?
C1 Li4 C42 121.17(15) . . ?
C3 Li4 C8 29.72(6) . . ?
C48 Li4 Ni1 48.82(8) . . ?
C48 Li4 Ni2 116.14(14) . . ?
C48 Li4 C3 99.85(13) . . ?
C48 Li4 C8 95.19(13) . . ?
C48 Li4 C49 33.99(8) . . ?
C48 Li4 C42 127.12(16) . . ?
C41 Li4 Ni1 116.08(14) . . ?
C41 Li4 Ni2 49.36(8) . . ?
C41 Li4 C3 95.41(12) . . ?
C41 Li4 C48 153.54(19) . . ?
C41 Li4 C8 108.52(14) . . ?
C41 Li4 C49 129.25(17) . . ?
C41 Li4 C42 34.09(9) . . ?
C49 Li4 C3 133.39(14) . . ?
C49 Li4 C8 120.98(14) . . ?
C42 Li4 C3 129.49(14) . . ?
C42 Li4 C8 136.71(15) . . ?
C42 Li4 C49 96.14(14) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Ni2 Li3 C31 68.84(10) . . ?
O3 Li3 Ni2 174.8(2) . . ?
O3 Li3 C30 137.7(2) . . ?
O3 Li3 C41 127.0(2) . . ?
O3 Li3 C35 115.25(18) . . ?
O3 Li3 C31 115.05(19) . . ?
O3 Li3 C42 105.73(18) . . ?
C30 Li3 Ni2 47.35(8) . . ?
C30 Li3 C41 94.58(15) . . ?
C30 Li3 C35 32.84(9) . . ?
C30 Li3 C31 32.43(9) . . ?
C30 Li3 C42 105.76(17) . . ?
C41 Li3 Ni2 47.87(8) . . ?
C41 Li3 C35 115.55(16) . . ?
C41 Li3 C31 106.38(17) . . ?
C41 Li3 C42 34.37(9) . . ?
C35 Li3 Ni2 69.65(10) . . ?
C35 Li3 C31 53.77(10) . . ?
C42 Li3 Ni2 69.87(11) . . ?
C42 Li3 C35 137.18(17) . . ?
C42 Li3 C31 98.33(17) . . ?
O1 Li1 Ni1 168.0(2) . . ?
O1 Li1 C48 126.3(2) . . ?
O1 Li1 C49 107.91(18) . . ?
O1 Li1 C20 121.9(3) . . ?
O1 Li1 C24 122.1(3) . . ?
O1 Li1 C19 144.0(2) . . ?
O1 Li1 C16A 33.0(3) . . ?
O1 Li1 C20A 116.1(2) . . ?
O1 Li1 C24A 126.0(2) . . ?
C48 Li1 Ni1 44.71(8) . . ?
C48 Li1 C49 34.88(9) . . ?
C48 Li1 C20 102.3(3) . . ?
C48 Li1 C24 107.4(3) . . ?
C48 Li1 C16A 126.5(4) . . ?
C48 Li1 C20A 111.54(17) . . ?
C48 Li1 C24A 100.90(19) . . ?
C49 Li1 Ni1 68.77(10) . . ?
C49 Li1 C20 129.9(3) . . ?
C49 Li1 C24 104.1(3) . . ?
C49 Li1 C16A 129.3(3) . . ?
C49 Li1 C20A 135.88(17) . . ?
C49 Li1 C24A 96.1(2) . . ?
C20 Li1 Ni1 61.3(2) . . ?
C24 Li1 Ni1 69.6(2) . . ?
C24 Li1 C20 54.86(11) . . ?
C19 Li1 Ni1 44.90(8) . . ?
C19 Li1 C48 89.32(14) . . ?
C19 Li1 C49 104.83(17) . . ?
C19 Li1 C20 31.50(17) . . ?
C19 Li1 C24 32.75(19) . . ?
C19 Li1 C16A 124.4(3) . . ?
C19 Li1 C20A 32.21(11) . . ?
C19 Li1 C24A 34.50(13) . . ?
C16A Li1 Ni1 140.6(3) . . ?
C20A Li1 Ni1 68.87(12) . . ?
C20A Li1 C16A 92.1(3) . . ?
C24A Li1 Ni1 65.95(12) . . ?
C24A Li1 C16A 131.0(4) . . ?
C24A Li1 C20A 55.08(15) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C27A H27C 111.9 . . ?
O2 C27A H27D 111.9 . . ?
O2 C27A C26A 99.1(11) . . ?
H27C C27A H27D 109.6 . . ?
C26A C27A H27C 111.9 . . ?
C26A C27A H27D 111.9 . . ?
O2 C28A H28C 109.6 . . ?
O2 C28A H28D 109.6 . . ?
H28C C28A H28D 108.1 . . ?
C29A C28A O2 110.3(16) . . ?
C29A C28A H28C 109.6 . . ?
C29A C28A H28D 109.6 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C26A H26D 109.5 . . ?
C27A C26A H26E 109.5 . . ?
C27A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O1 C16A H16D 111.3 . . ?
O1 C16A H16C 111.3 . . ?
H16D C16A H16C 109.2 . . ?
C15A C16A O1 102.5(12) . . ?
C15A C16A H16D 111.3 . . ?
C15A C16A H16C 111.3 . . ?
C16A C15A H15D 109.5 . . ?
C16A C15A H15E 109.5 . . ?
C16A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C20A C25A H25D 109.5 . . ?
C20A C25A H25E 109.5 . . ?
C20A C25A H25F 109.5 . . ?
C19 C20A C25A 117.5(3) . . ?
C19 C20A C21A 122.9(4) . . ?
C21A C20A C25A 119.6(4) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A C20A 120.7(4) . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A H22A 119.5 . . ?
C21A C22A C23A 120.9(3) . . ?
C23A C22A H22A 119.5 . . ?
C22A C23A H23A 120.9 . . ?
C22A C23A C24A 118.3(4) . . ?
C24A C23A H23A 120.9 . . ?
C19 C24A H24A 118.6 . . ?
C23A C24A C19 122.7(4) . . ?
C23A C24A H24A 118.6 . . ?

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 98.20(5) . . . . ?
Ni1 C2 C1 C3 -144.13(19) . . . . ?
Ni1 C2 C1 Li4 52.02(16) . . . . ?
Ni1 C2 C9 C14 -135.58(16) . . . . ?
Ni1 C2 C9 C10 44.1(2) . . . . ?
Ni1 C2 C9 Li2 -79.64(16) . . . . ?
Ni1 C1 C3 C8 45.6(3) . . . . ?
Ni1 C1 C3 C4 -138.78(17) . . . . ?
Ni1 C1 C3 Li4 73.74(18) . . . . ?
Ni1 C48 C53 C54 -2.0(2) . . . . ?
Ni1 C48 C53 C52 176.71(15) . . . . ?
Ni1 C48 C49 C50 -177.42(17) . . . . ?
Ni1 C19 C20A C25A 5.2(5) . . . . ?
Ni1 C19 C20A C21A -175.0(2) . . . . ?
Ni1 C19 C24A C23A 177.1(3) . . . . ?
Ni2 C2 C1 Ni1 -98.20(5) . . . . ?
Ni2 C2 C1 C3 117.67(18) . . . . ?
Ni2 C2 C1 Li4 -46.18(16) . . . . ?
Ni2 C2 C9 C14 26.1(3) . . . . ?
Ni2 C2 C9 C10 -154.22(16) . . . . ?
Ni2 C2 C9 Li2 82.04(18) . . . . ?
Ni2 C1 C3 C8 -104.72(18) . . . . ?
Ni2 C1 C3 C4 70.9(2) . . . . ?
Ni2 C1 C3 Li4 -76.54(14) . . . . ?
Ni2 C30 C35 C34 177.01(17) . . . . ?
Ni2 C30 C35 C36 -1.5(3) . . . . ?
Ni2 C30 C31 C32 -176.91(18) . . . . ?
Ni2 C41 C46 C47 -6.4(3) . . . . ?
Ni2 C41 C46 C45 174.96(16) . . . . ?
Ni2 C41 C42 C43 -175.42(19) . . . . ?
C2 C1 C3 C8 164.40(18) . . . . ?
C2 C1 C3 C4 -19.9(3) . . . . ?
C2 C1 C3 Li4 -167.4(2) . . . . ?
C2 C9 C14 C13 179.20(17) . . . . ?
C2 C9 C10 C11 -179.06(18) . . . . ?
C1 C2 C9 C14 133.51(19) . . . . ?
C1 C2 C9 C10 -46.8(3) . . . . ?
C1 C2 C9 Li2 -170.5(2) . . . . ?
C1 C3 C8 C7 173.29(18) . . . . ?
C1 C3 C4 C5 -174.35(17) . . . . ?
C3 C8 C7 C6 1.5(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C9 C2 C1 Ni1 124.01(18) . . . . ?
C9 C2 C1 Ni2 -137.79(18) . . . . ?
C9 C2 C1 C3 -20.1(3) . . . . ?
C9 C2 C1 Li4 176.03(17) . . . . ?
C9 C14 C13 C12 -0.3(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C48 C53 C52 C51 1.1(3) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
C14 C13 C12 C11 1.0(3) . . . . ?
C8 C3 C4 C5 1.6(3) . . . . ?
C30 C35 C34 C33 -1.2(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C41 C46 C45 C44 0.3(3) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C4 C3 C8 C7 -2.6(3) . . . . ?
C53 C48 C49 C50 0.7(3) . . . . ?
C53 C52 C51 C50 0.0(4) . . . . ?
C10 C9 C14 C13 -0.5(3) . . . . ?
C46 C41 C42 C43 0.2(3) . . . . ?
C46 C45 C44 C43 -0.2(4) . . . . ?
C49 C48 C53 C54 179.88(18) . . . . ?
C49 C48 C53 C52 -1.4(3) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C13 C12 C11 C10 -0.9(3) . . . . ?
C35 C30 C31 C32 -2.3(3) . . . . ?
C35 C34 C33 C32 -0.5(4) . . . . ?
C7 C6 C5 C4 -1.8(3) . . . . ?
C31 C30 C35 C34 2.4(3) . . . . ?
C31 C30 C35 C36 -176.1(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C42 C41 C46 C47 178.36(19) . . . . ?
C42 C41 C46 C45 -0.2(3) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C54 C53 C52 C51 179.9(2) . . . . ?
C47 C46 C45 C44 -178.4(2) . . . . ?
C20 C21 C22 C23 0 . . . . ?
C21 C20 C19 Ni1 -176.8(4) . . . . ?
C21 C20 C19 C24 0 . . . . ?
C21 C20 C19 Li2 104.6(5) . . . . ?
C21 C20 C19 Li1 -92.0(5) . . . . ?
C21 C22 C23 C24 0 . . . . ?
C22 C23 C24 C19 0 . . . . ?
C23 C24 C19 Ni1 176.1(5) . . . . ?
C23 C24 C19 C20 0 . . . . ?
C23 C24 C19 Li2 -118.9(4) . . . . ?
C23 C24 C19 Li1 94.5(4) . . . . ?
C19 C20 C21 C22 0 . . . . ?
C19 C20A C21A C22A -1.1(5) . . . . ?
C36 C35 C34 C33 177.3(2) . . . . ?
C27 O2 C28A C29A 76.9(16) . . . . ?
C38 O3 C39 C40 165.5(3) . . . . ?
C39 O3 C38 C37 72.0(4) . . . . ?
C25 C20 C21 C22 -178.9(18) . . . . ?
C25 C20 C19 Ni1 2(2) . . . . ?
C25 C20 C19 C24 178(3) . . . . ?
C25 C20 C19 Li2 -77(2) . . . . ?
C25 C20 C19 Li1 86(2) . . . . ?
C17 O1 C16 C15 -177.8(3) . . . . ?
C17 O1 C16A C15A 72.9(19) . . . . ?
C28 O2 C27A C26A -94.7(10) . . . . ?
C16 O1 C17 C18 177.4(3) . . . . ?
C56 O4 C57 C58 -163.1(15) . . . . ?
C56 O4 C57 C58A 163.6(11) . . . . ?
Li2 O2 C27 C26 -132.3(3) . . . . ?
Li2 O2 C28 C29 114.9(5) . . . . ?
Li2 O2 C27A C26A 100.5(10) . . . . ?
Li2 O2 C28A C29A -112.9(13) . . . . ?
Li2 C2 C1 Ni1 -43.25(18) . . . . ?
Li2 C2 C1 Ni2 54.95(18) . . . . ?
Li2 C2 C1 C3 172.62(18) . . . . ?
Li2 C2 C1 Li4 8.8(3) . . . . ?
Li2 C2 C9 C14 -55.9(2) . . . . ?
Li2 C2 C9 C10 123.74(18) . . . . ?
Li2 C9 C14 C13 139.19(19) . . . . ?
Li2 C9 C10 C11 -115.5(2) . . . . ?
Li2 C30 C35 C34 -95.2(2) . . . . ?
Li2 C30 C35 C36 86.3(2) . . . . ?
Li2 C30 C31 C32 123.4(2) . . . . ?
Li2 C19 C20A C25A -85.8(4) . . . . ?
Li2 C19 C20A C21A 94.0(4) . . . . ?
Li2 C19 C24A C23A -117.5(4) . . . . ?
C57 O4 C56 C55 177.5(4) . . . . ?
Li4 C1 C3 C8 -28.2(2) . . . . ?
Li4 C1 C3 C4 147.48(16) . . . . ?
Li4 C3 C8 C7 151.1(2) . . . . ?
Li4 C3 C4 C5 -109.8(3) . . . . ?
Li4 C48 C53 C54 83.3(2) . . . . ?
Li4 C48 C53 C52 -98.0(2) . . . . ?
Li4 C48 C49 C50 120.3(2) . . . . ?
Li4 C41 C46 C47 -88.5(2) . . . . ?
Li4 C41 C46 C45 92.9(2) . . . . ?
Li4 C41 C42 C43 -106.8(2) . . . . ?
Li3 O3 C38 C37 -86.7(3) . . . . ?
Li3 O3 C39 C40 -38.4(4) . . . . ?
Li3 C30 C35 C34 97.7(2) . . . . ?
Li3 C30 C35 C36 -80.9(2) . . . . ?
Li3 C30 C31 C32 -97.0(2) . . . . ?
Li3 C41 C46 C47 83.2(2) . . . . ?
Li3 C41 C46 C45 -95.4(2) . . . . ?
Li3 C41 C42 C43 109.2(3) . . . . ?
Li1 O1 C17 C18 -30.9(4) . . . . ?
Li1 O1 C16 C15 31.3(5) . . . . ?
Li1 O1 C16A C15A -117.0(16) . . . . ?
Li1 C48 C53 C54 -91.7(2) . . . . ?
Li1 C48 C53 C52 87.0(2) . . . . ?
Li1 C48 C49 C50 -99.0(2) . . . . ?
Li1 C19 C20A C25A 88.9(4) . . . . ?
Li1 C19 C20A C21A -91.2(3) . . . . ?
Li1 C19 C24A C23A 94.7(4) . . . . ?
C27A O2 C28 C29 -52.0(8) . . . . ?
C28A O2 C27 C26 39.0(10) . . . . ?
C16A O1 C17 C18 137.6(9) . . . . ?
C25A C20A C21A C22A 178.8(5) . . . . ?
C20A C19 C24A C23A 2.8(5) . . . . ?
C20A C21A C22A C23A 2.7(6) . . . . ?
C21A C22A C23A C24A -1.5(6) . . . . ?
C22A C23A C24A C19 -1.3(6) . . . . ?
C24A C19 C20A C25A 178.6(5) . . . . ?
C24A C19 C20A C21A -1.6(4) . . . . ?


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH067_AMB-797-THF
_database_code_depnum_ccdc_archive 'CCDC 2221337'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;

_audit_creation_date             2022-05-31T20:59:13-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C39 H43 Li2 Ni O3)'
_chemical_formula_sum            'C78 H86 Li4 Ni2 O6'
_chemical_formula_weight         1264.64

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   24.15833(13)
_cell_length_b                   11.80124(6)
_cell_length_c                   25.58438(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.3646(6)
_cell_angle_gamma                90
_cell_volume                     6998.56(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    73973
_cell_measurement_theta_min      2.225
_cell_measurement_theta_max      78.982

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_F_000             2680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.1303
-1 -1 0 0.1227
0 -1 -1 0.1266
0 1 1 0.1344
1 0 -1 0.0521
-1 0 1 0.0703
-1 -1 -1 0.1183
0 0 -1 0.0467
1 1 -1 0.1337
-1 -1 1 0.109
1 0 1 0.0644
-1 0 -1 0.0438
0 1 -1 0.1293
0 -1 1 0.094
1 -1 1 0.0953
-1 1 -1 0.1087
1 0 0 0.0493
-1 0 0 0.0569
0 1 0 0.1352
-1 1 0 0.1131
1 -1 0 0.1189
15 -2 0 0.0596
0 -1 0 0.1219
-14 2 0 0.0502
-14 3 7 0.0637
-4 -4 14 0.0818
2 0 15 0.0645

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
1.0003 0.9999 0.0001 -0.0156 0.0133 0.145
-1.0003 -0.9999 -0.0001 0.0156 -0.0133 -0.145
-0.001 -1.0004 -0.9999 0.0871 -0.0098 -0.1154
0.001 1.0004 0.9999 -0.0871 0.0098 0.1154
0.9994 -0.0005 -0.9998 0.0715 0.0035 0.0297
-0.9994 0.0005 0.9998 -0.0715 -0.0035 -0.0297
-1.0009 -1.0005 -1.0001 0.0553 0.0346 -0.1534
-0.0005 -0.0006 -1 0.0397 0.0479 -0.0083
0.9998 0.9993 -0.9999 0.0241 0.0612 0.1367
-0.9998 -0.9993 0.9999 -0.0241 -0.0612 -0.1367
1.0004 0.0006 1.0002 -0.0079 -0.0922 0.0463
-1.0004 -0.0006 -1.0002 0.0079 0.0922 -0.0463
-0.0001 0.9993 -1.0001 -0.0077 0.1055 0.0987
0.0001 -0.9993 1.0001 0.0077 -0.1055 -0.0987
1 -0.9992 1.0002 0.0395 -0.1499 -0.0607
-1 0.9992 -1.0002 -0.0395 0.1499 0.0607
0.9999 0 0.0002 0.0318 -0.0443 0.038
-0.9999 0 -0.0002 -0.0318 0.0443 -0.038
0.0004 0.9999 -0.0001 -0.0474 0.0577 0.107
-0.9995 0.9998 -0.0002 -0.0792 0.102 0.069
0.9995 -0.9998 0.0002 0.0792 -0.102 -0.069
14.7197 -1.7483 -0.2961 0.5626 -0.7394 0.3699
-0.0004 -0.9999 0.0001 0.0474 -0.0577 -0.107
-14.3836 2.3534 0.2721 -0.5797 0.7605 -0.2925
-14.2584 2.9249 6.872 -0.8647 0.4719 -0.1721
-4.1827 -4.0213 14.1355 -0.5032 -0.7235 -0.4727
2.0426 0.2579 15.1822 -0.5498 -0.8028 0.2306


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.054
_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_absorpt_correction_T_min  0.60284
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.893
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.68

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0317864
_diffrn_orient_matrix_ub_12      -0.0474417
_diffrn_orient_matrix_ub_13      -0.0396858
_diffrn_orient_matrix_ub_21      -0.0443433
_diffrn_orient_matrix_ub_22      0.0576849
_diffrn_orient_matrix_ub_23      -0.0478927
_diffrn_orient_matrix_ub_31      0.0380066
_diffrn_orient_matrix_ub_32      0.1070332
_diffrn_orient_matrix_ub_33      0.0082569
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_number            133747
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             13317
_reflns_number_gt                12716
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  50.00   0.50    0.60    --  -23.00  46.00  24.00  172
  2  ω    -94.00 -10.00   0.50    0.60    --  -23.00 -46.00-125.00  168
  3  ω     35.00 120.00   0.50    0.60    --   47.92  46.00  24.00  170
  4  ω    -23.00  49.00   0.50    0.60    --   47.92 -46.00-125.00  144
  5  ω    101.00 177.00   0.50    5.00    --  113.25  46.00  24.00  152
  6  ω    -70.00 -12.00   0.50    0.60    --  -23.00 125.00-150.00  116
  7  ω    -70.00 -12.00   0.50    0.60    --  -23.00 125.00 120.00  116
  8  ω    -70.00 -12.00   0.50    0.60    --  -23.00 125.00  30.00  116
  9  ω    -28.00  52.00   0.50    0.60    --  -23.00  15.00-120.00  160
 10  ω     33.00 120.00   0.50    0.60    --   47.92  57.00-180.00  174
 11  ω     33.00 120.00   0.50    0.60    --   47.92  57.00 120.00  174
 12  ω     25.00 121.00   0.50    0.60    --   47.92  77.00-180.00  192
 13  ω    -25.00  40.00   0.50    0.60    --   47.92 -38.00  60.00  130
 14  ω     33.00 120.00   0.50    0.60    --   47.92  57.00 150.00  174
 15  ω    -26.00  23.00   0.50    0.60    --   47.92 -19.00  90.00   98
 16  ω     42.00  76.00   0.50    5.00    --  113.25 -66.00 -61.73   68
 17  ω     42.00 102.00   0.50    5.00    --  113.25 -77.00 -30.00  120
 18  ω     91.00 177.00   0.50    5.00    --  113.25  77.00  90.00  172
 19  ω    101.00 177.00   0.50    5.00    --  113.25  45.00-180.00  152
 20  ω    101.00 177.00   0.50    5.00    --  113.25  45.00  60.00  152
 21  ω    101.00 143.00   0.50    5.00    --  113.25  45.00 150.00   84
 22  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00 150.00   52
 23  ω     98.00 123.00   0.50    5.00    --  113.25  61.00 150.00   50
 24  ω     97.00 176.00   0.50    5.00    --  113.25  61.00-180.00  158
 25  ω     43.00  87.00   0.50    5.00    --  113.25 -77.00 -60.00   88
 26  ω     54.00 101.00   0.50    5.00    --  113.25 -77.00-180.00   94
 27  ω     43.00 105.00   0.50    5.00    --  113.25 -94.00   0.00  124
 28  ω    104.00 174.00   0.50    5.00    --  113.25  48.00-158.89  140
 29  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00-120.00   50
 30  ω     97.00 123.00   0.50    5.00    --  113.25  61.00  90.00   52
 31  ω     58.00  84.00   0.50    5.00    --  113.25   0.00   0.00   52
 32  ω     97.00 123.00   0.50    5.00    --  113.25  61.00  60.00   52
 33  ω    102.00 175.00   0.50    5.00    --  113.25  45.00  90.00  146
 34  ω     42.00 101.00   0.50    5.00    --  113.25 -77.00   0.00  118
 35  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00  90.00   50
 36  ω     48.00  96.00   0.50    5.00    --  113.25 -77.00 120.00   96
 37  ω     91.00 127.00   0.50    5.00    --  113.25  77.00-120.00   72
 38  ω    145.00 171.00   0.50    5.00    --  113.25  61.00 120.00   52
 39  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00-180.00   52
 40  ω    105.00 132.00   0.50    5.00    --  113.25 -87.00  42.76   54
 41  ω    139.00 169.00   0.50    5.00    --  113.25  77.00-120.00   60
 42  ω     91.00 117.00   0.50    5.00    --  113.25  77.00 120.00   52
 43  ω     42.00  99.00   0.50    5.00    --  113.25 -87.00  42.76  114
 44  ω    101.00 142.00   0.50    5.00    --  113.25  25.00 150.98   82
 45  ω     54.00  85.00   0.50    5.00    --  113.25 -77.00-150.00   62
 46  ω     97.00 154.00   0.50    5.00    --  113.25  61.00 -90.00  114
 47  ω     97.00 123.00   0.50    5.00    --  113.25  61.00 120.00   52
 48  ω    102.00 176.00   0.50    5.00    --  113.25  30.00-180.00  148
 49  ω    101.00 149.00   0.50    5.00    --  113.25  30.00 120.00   96
 50  ω    147.00 173.00   0.50    5.00    --  113.25  77.00 150.00   52
 51  ω     96.00 166.00   0.50    5.00    --  113.25  64.00  62.63  140
 52  ω    101.00 128.00   0.50    5.00    --  113.25  30.00 150.00   54
 53  ω    131.00 177.00   0.50    5.00    --  113.25  77.00 -90.00   92
 54  ω     93.00 120.00   0.50    5.00    --  113.25  77.00 150.00   54
 55  ω     43.00 111.00   0.50    5.00    --  113.25   0.00-120.00  136
 56  ω    152.00 177.00   0.50    5.00    --  113.25   0.00-120.00   50
 57  ω    102.00 128.00   0.50    5.00    --  113.25  45.00 120.00   52
 58  ω    152.00 177.00   0.50    5.00    --  113.25  45.00 150.00   50
 59  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00  60.00   50
 60  ω    105.00 175.00   0.50    5.00    --  113.25   0.00   0.00  140
 61  ω     43.00 106.00   0.50    5.00    --  113.25 -99.00 -58.12  126
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+9.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13317
_refine_ls_number_parameters     923
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.185
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.062
_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
        2. Rigid bond restraints
 C20, C24, C26, C21, C25, C22, C27, C23, C18, C19
 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(C70A) \\sim Ueq, Uanis(C69A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72A) \\sim Ueq, Uanis(C73A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        4. Others
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(H69C)=
 Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=1-FVAR(1)
 Sof(H67A)=Sof(H67B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C68)=Sof(H68A)=Sof(H68B)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(1)
 Sof(H48A)=Sof(H55A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=
 Sof(H52A)=Sof(C51A)=Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=1-FVAR(2)
 Sof(H48)=Sof(C49)=Sof(H49)=Sof(C51)=Sof(H55)=Sof(C50)=Sof(H50)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(2)
 Sof(H39C)=Sof(H39D)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(3)
 Sof(H39A)=Sof(H39B)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(3)
 Sof(H71C)=Sof(H71D)=Sof(H74C)=Sof(H74D)=Sof(C73A)=Sof(H73C)=Sof(H73D)=
 Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(4)
 Sof(H71A)=Sof(H71B)=Sof(H74A)=Sof(H74B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=FVAR(4)
        5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C78(H78A,H78B), C67(H67A,H67B), C67(H67C,H67D), C39(H39A,
 H39B), C39(H39C,H39D), C35(H35A,H35B), C75(H75A,H75B), C71(H71A,H71B),
 C71(H71C,H71D), C28(H28A,H28B), C31(H31A,H31B), C74(H74A,H74B), C74(H74C,H74D),
  C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B), C76(H76A,H76B), C37(H37A,
 H37B), C37(H37C,H37D), C29(H29A,H29B), C77(H77A,H77B), C33(H33A,H33B),
 C70(H70A,H70B), C72(H72A,H72B), C38(H38A,H38B), C73(H73A,H73B), C68(H68A,H68B),
  C69(H69A,H69B), C68A(H68C,H68D), C69A(H69C,H69D), C70A(H70C,H70D), C38A(H38C,
 H38D), C73A(H73C,H73D), C72A(H72C,H72D)
        5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C48(H48A), C48(H48), C42(H42), C9(H9), C6(H6), C16(H16), C3(H3),
 C46(H46), C58(H58), C43(H43), C5(H5), C44(H44), C10(H10), C49(H49), C65(H65),
 C4(H4), C59(H59), C15(H15), C19(H19), C11(H11), C60(H60), C45(H45), C64(H64),
 C20(H20), C55(H55), C55(H55A), C26(H26), C62(H62), C14(H14), C13(H13),
 C50(H50), C63(H63), C25(H25), C52(H52), C21(H21), C23(H23), C53(H53), C54(H54),
  C24(H24), C54A(H54A), C53A(H53A), C52A(H52A), C50A(H50A), C49A(H49A)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.22382(2) 0.54362(4) 0.29282(2) 0.03466(13) Uani 1 1 d . . . . .
Ni1 Ni 0.30732(2) 0.10457(4) 0.77987(2) 0.03918(14) Uani 1 1 d . . . . .
O1 O 0.20160(11) 0.0955(2) 0.89715(9) 0.0550(6) Uani 1 1 d . . . . .
O6 O 0.15083(10) 0.3761(2) 0.40946(9) 0.0529(5) Uani 1 1 d . . . . .
O5 O 0.20669(11) 0.20506(19) 0.35596(10) 0.0571(6) Uani 1 1 d . . . . .
O3 O 0.47042(10) -0.05722(19) 0.84405(10) 0.0551(5) Uani 1 1 d . . . . .
O4 O 0.41944(9) 0.5485(2) 0.35704(9) 0.0520(5) Uani 1 1 d . . . . .
O2 O 0.38429(11) -0.2355(2) 0.83746(11) 0.0632(6) Uani 1 1 d . . . . .
C40 C 0.27553(11) 0.6457(2) 0.27070(10) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.24516(11) 0.2094(2) 0.77557(10) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.22965(11) 0.3069(2) 0.80380(10) 0.0339(5) Uani 1 1 d . . . . .
C47 C 0.26631(13) 0.4987(3) 0.36697(11) 0.0426(6) Uani 1 1 d . . . . .
C7 C 0.25431(13) 0.3299(2) 0.85921(11) 0.0408(6) Uani 1 1 d . . . . .
H7 H 0.283415 0.28107 0.880241 0.049 Uiso 1 1 calc R U . . .
C41 C 0.31195(12) 0.7446(2) 0.29330(11) 0.0381(6) Uani 1 1 d . . . . .
C8 C 0.33667(13) 0.0634(3) 0.85668(12) 0.0439(6) Uani 1 1 d . . . . .
C48 C 0.30097(13) 0.4026(3) 0.38005(14) 0.0517(8) Uani 1 1 d . . . . .
H48A H 0.300417 0.358289 0.348916 0.062 Uiso 0.48(4) 1 calc R U P A 2
H48 H 0.303738 0.349593 0.352964 0.062 Uiso 0.52(4) 1 calc R U P A 1
C22 C 0.41492(15) -0.0475(3) 0.68616(14) 0.0576(6) Uani 1 1 d . U . . .
C57 C 0.15256(13) 0.4521(2) 0.26946(12) 0.0433(6) Uani 1 1 d . . . . .
C42 C 0.33126(13) 0.7667(3) 0.34939(12) 0.0466(7) Uani 1 1 d . . . . .
H42 H 0.321578 0.715568 0.37411 0.056 Uiso 1 1 calc R U . . .
C66 C 0.09639(13) 0.4802(3) 0.27386(13) 0.0461(7) Uani 1 1 d . . . . .
C9 C 0.32173(15) -0.0339(3) 0.88057(13) 0.0517(7) Uani 1 1 d . . . . .
H9 H 0.292879 -0.081793 0.858517 0.062 Uiso 1 1 calc R U . . .
C6 C 0.23693(16) 0.4229(3) 0.88395(12) 0.0534(8) Uani 1 1 d . . . . .
H6 H 0.25413 0.43629 0.921664 0.064 Uiso 1 1 calc R U . . .
C17 C 0.38074(13) 0.1319(3) 0.89400(12) 0.0455(7) Uani 1 1 d . . . . .
C16 C 0.39974(14) 0.2344(3) 0.87632(13) 0.0495(7) Uani 1 1 d . . . . .
H16 H 0.3815 0.260197 0.840428 0.059 Uiso 1 1 calc R U . . .
C3 C 0.18786(15) 0.3837(3) 0.77536(12) 0.0506(8) Uani 1 1 d . . . . .
H3 H 0.170248 0.37156 0.737612 0.061 Uiso 1 1 calc R U . . .
C46 C 0.32881(15) 0.8217(3) 0.25888(14) 0.0507(7) Uani 1 1 d . . . . .
H46 H 0.317401 0.809127 0.22066 0.061 Uiso 1 1 calc R U . . .
C56 C 0.26592(16) 0.5675(3) 0.41378(13) 0.0553(9) Uani 1 1 d . . . . .
C58 C 0.15304(14) 0.3485(3) 0.24241(13) 0.0480(7) Uani 1 1 d . . . . .
H58 H 0.188894 0.32386 0.238017 0.058 Uiso 1 1 calc R U . . .
C61 C 0.04658(14) 0.4116(3) 0.25380(13) 0.0505(7) Uani 1 1 d . . . . .
C43 C 0.36421(16) 0.8617(3) 0.36952(15) 0.0571(8) Uani 1 1 d . . . . .
H43 H 0.376531 0.874826 0.407695 0.069 Uiso 1 1 calc R U . . .
C5 C 0.19533(17) 0.4957(3) 0.85479(14) 0.0570(8) Uani 1 1 d . . . . .
H5 H 0.183385 0.558527 0.872185 0.068 Uiso 1 1 calc R U . . .
C44 C 0.37926(17) 0.9372(3) 0.33484(17) 0.0644(10) Uani 1 1 d . . . . .
H44 H 0.401295 1.002831 0.348648 0.077 Uiso 1 1 calc R U . . .
C12 C 0.40731(15) 0.0987(3) 0.94929(13) 0.0575(8) Uani 1 1 d . . . . .
C10 C 0.34663(17) -0.0658(4) 0.93539(15) 0.0644(10) Uani 1 1 d . . . . .
H10 H 0.333612 -0.132599 0.948971 0.077 Uiso 1 1 calc R U . . .
C49 C 0.3340(9) 0.386(2) 0.4393(8) 0.053(5) Uani 0.52(4) 1 d . . P A 1
H49 H 0.358923 0.323015 0.449664 0.064 Uiso 0.52(4) 1 calc R U P A 1
C65 C 0.08846(16) 0.5846(3) 0.30015(14) 0.0547(8) Uani 1 1 d . . . . .
H65 H 0.120446 0.633632 0.313949 0.066 Uiso 1 1 calc R U . . .
C4 C 0.17124(17) 0.4768(3) 0.80027(14) 0.0602(9) Uani 1 1 d . . . . .
H4 H 0.143051 0.52759 0.779492 0.072 Uiso 1 1 calc R U . . .
C59 C 0.10481(16) 0.2784(3) 0.22132(15) 0.0578(8) Uani 1 1 d . . . . .
H59 H 0.108885 0.21011 0.203077 0.069 Uiso 1 1 calc R U . . .
C15 C 0.44331(16) 0.2977(3) 0.90878(16) 0.0635(9) Uani 1 1 d . . . . .
H15 H 0.455436 0.365459 0.895211 0.076 Uiso 1 1 calc R U . . .
C36 C 0.50420(16) 0.0412(3) 0.86579(17) 0.0629(9) Uani 1 1 d . . . . .
H36A H 0.505533 0.052569 0.90447 0.075 Uiso 1 1 calc R U . . .
H36B H 0.487457 0.109791 0.844983 0.075 Uiso 1 1 calc R U . . .
C19 C 0.32059(17) -0.1082(3) 0.71936(16) 0.0612(7) Uani 1 1 d . U . . .
H19 H 0.287835 -0.130541 0.730434 0.073 Uiso 1 1 calc R U . . .
C11 C 0.38860(18) -0.0030(4) 0.96872(14) 0.0691(10) Uani 1 1 d . . . . .
H11 H 0.405656 -0.026675 1.005201 0.083 Uiso 1 1 calc R U . . .
C60 C 0.05208(16) 0.3081(3) 0.22697(16) 0.0606(9) Uani 1 1 d . . . . .
H60 H 0.019549 0.260445 0.213196 0.073 Uiso 1 1 calc R U . . .
C45 C 0.36174(18) 0.9156(3) 0.27981(17) 0.0647(10) Uani 1 1 d . . . . .
H45 H 0.372534 0.966505 0.255623 0.078 Uiso 1 1 calc R U . . .
C78 C 0.09051(15) 0.3829(4) 0.40409(15) 0.0639(10) Uani 1 1 d . . . . .
H78A H 0.075519 0.309455 0.412925 0.077 Uiso 1 1 calc R U . . .
H78B H 0.068728 0.405253 0.366638 0.077 Uiso 1 1 calc R U . . .
C67 C 0.45746(15) 0.6341(3) 0.34610(16) 0.0614(9) Uani 1 1 d . . . . .
H67A H 0.449016 0.708937 0.359557 0.074 Uiso 0.602(15) 1 calc R U P B 1
H67B H 0.452897 0.639732 0.306503 0.074 Uiso 0.602(15) 1 calc R U P B 1
H67C H 0.471537 0.610843 0.314921 0.074 Uiso 0.398(15) 1 calc R U P B 2
H67D H 0.436624 0.706881 0.336923 0.074 Uiso 0.398(15) 1 calc R U P B 2
C64 C 0.03596(17) 0.6139(3) 0.30548(16) 0.0641(9) Uani 1 1 d . . . . .
H64 H 0.0319 0.683223 0.322929 0.077 Uiso 1 1 calc R U . . .
C20 C 0.33860(19) -0.1882(3) 0.68752(18) 0.0704(9) Uani 1 1 d . U . . .
H20 H 0.319182 -0.258328 0.677595 0.085 Uiso 1 1 calc R U . . .
C51 C 0.2938(9) 0.5571(18) 0.4679(8) 0.046(4) Uani 0.52(4) 1 d . . P A 1
C18 C 0.34211(15) -0.0006(3) 0.73802(14) 0.0542(6) Uani 1 1 d . U . . .
C55 C 0.2309(2) 0.6646(3) 0.40793(17) 0.0733(12) Uani 1 1 d . . . . .
H55 H 0.210708 0.67987 0.371015 0.088 Uiso 0.52(4) 1 calc R U P A 1
H55A H 0.20411 0.689337 0.375106 0.088 Uiso 0.48(4) 1 calc R U P A 2
C26 C 0.41735(17) 0.1376(4) 0.73300(17) 0.0669(8) Uani 1 1 d . U . . .
H26 H 0.403982 0.190961 0.754452 0.08 Uiso 1 1 calc R U . . .
C62 C -0.00692(17) 0.4451(4) 0.26057(17) 0.0682(10) Uani 1 1 d . . . . .
H62 H -0.039685 0.397799 0.247292 0.082 Uiso 1 1 calc R U . . .
C27 C 0.38907(15) 0.0217(3) 0.71774(14) 0.0581(6) Uani 1 1 d . U . . .
C14 C 0.47014(18) 0.2621(4) 0.96243(16) 0.0732(11) Uani 1 1 d . . . . .
H14 H 0.500775 0.305464 0.985037 0.088 Uiso 1 1 calc R U . . .
C13 C 0.45227(18) 0.1656(4) 0.98205(15) 0.0717(11) Uani 1 1 d . . . . .
H13 H 0.470434 0.142864 1.018483 0.086 Uiso 1 1 calc R U . . .
C39 C 0.50363(17) -0.1276(3) 0.81779(17) 0.0668(10) Uani 1 1 d . . . . .
H39A H 0.515102 -0.198403 0.838847 0.08 Uiso 0.64(3) 1 calc R U P C 1
H39B H 0.479948 -0.148105 0.780706 0.08 Uiso 0.64(3) 1 calc R U P C 1
H39C H 0.492868 -0.113649 0.778044 0.08 Uiso 0.36(3) 1 calc R U P C 2
H39D H 0.498256 -0.209026 0.824389 0.08 Uiso 0.36(3) 1 calc R U P C 2
C35 C 0.33803(19) -0.3172(4) 0.8190(2) 0.0781(12) Uani 1 1 d . . . . .
H35A H 0.330648 -0.33191 0.779525 0.094 Uiso 1 1 calc R U . . .
H35B H 0.302087 -0.288547 0.825624 0.094 Uiso 1 1 calc R U . . .
C50 C 0.3286(9) 0.461(2) 0.4775(9) 0.061(5) Uani 0.52(4) 1 d . . P A 1
H50 H 0.350298 0.44608 0.514049 0.073 Uiso 0.52(4) 1 calc R U P A 1
C63 C -0.01246(18) 0.5439(4) 0.28573(18) 0.0729(11) Uani 1 1 d . . . . .
H63 H -0.048819 0.565626 0.289965 0.087 Uiso 1 1 calc R U . . .
C75 C 0.17717(17) 0.3793(5) 0.46701(15) 0.0741(12) Uani 1 1 d . . . . .
H75A H 0.217606 0.40563 0.475061 0.089 Uiso 1 1 calc R U . . .
H75B H 0.176959 0.302942 0.482993 0.089 Uiso 1 1 calc R U . . .
C71 C 0.2235(2) 0.1325(4) 0.31754(18) 0.0730(11) Uani 1 1 d . . . . .
H71A H 0.260967 0.156367 0.312496 0.088 Uiso 0.704(16) 1 calc R U P D 1
H71B H 0.193943 0.132261 0.281755 0.088 Uiso 0.704(16) 1 calc R U P D 1
H71C H 0.188496 0.100758 0.291609 0.088 Uiso 0.296(16) 1 calc R U P D 2
H71D H 0.244136 0.178166 0.296474 0.088 Uiso 0.296(16) 1 calc R U P D 2
C25 C 0.46279(19) 0.1578(5) 0.71355(19) 0.0899(13) Uani 1 1 d . U . . .
H25 H 0.482564 0.227328 0.724131 0.108 Uiso 1 1 calc R U . . .
C28 C 0.2108(2) 0.0070(4) 0.93729(17) 0.0761(12) Uani 1 1 d . . . . .
H28A H 0.245653 0.022625 0.96776 0.091 Uiso 1 1 calc R U . . .
H28B H 0.215629 -0.067097 0.920956 0.091 Uiso 1 1 calc R U . . .
C31 C 0.1664(2) 0.1814(4) 0.9109(2) 0.0858(14) Uani 1 1 d . . . . .
H31A H 0.136148 0.206103 0.878098 0.103 Uiso 1 1 calc R U . . .
H31B H 0.190182 0.24796 0.926827 0.103 Uiso 1 1 calc R U . . .
C74 C 0.2210(2) 0.1483(4) 0.40746(19) 0.0780(12) Uani 1 1 d . . . . .
H74A H 0.185317 0.125133 0.416381 0.094 Uiso 0.704(16) 1 calc R U P D 1
H74B H 0.242964 0.199857 0.436452 0.094 Uiso 0.704(16) 1 calc R U P D 1
H74C H 0.19045 0.15458 0.426243 0.094 Uiso 0.296(16) 1 calc R U P D 2
H74D H 0.25872 0.171869 0.431996 0.094 Uiso 0.296(16) 1 calc R U P D 2
C52 C 0.2915(11) 0.6340(17) 0.5085(6) 0.063(5) Uani 0.52(4) 1 d . . P A 1
H52 H 0.316432 0.623367 0.544243 0.076 Uiso 0.52(4) 1 calc R U P A 1
C30 C 0.1395(2) 0.1299(5) 0.9519(2) 0.0892(15) Uani 1 1 d . . . . .
H30A H 0.096962 0.136431 0.939136 0.107 Uiso 1 1 calc R U . . .
H30B H 0.153482 0.16872 0.987488 0.107 Uiso 1 1 calc R U . . .
C32 C 0.4227(2) -0.2783(4) 0.88740(19) 0.0775(12) Uani 1 1 d . . . . .
H32A H 0.430048 -0.219486 0.916126 0.093 Uiso 1 1 calc R U . . .
H32B H 0.460036 -0.30082 0.881635 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3575(3) -0.4220(4) 0.8507(2) 0.0926(15) Uani 1 1 d . . . . .
H34A H 0.3801 -0.470818 0.832778 0.111 Uiso 1 1 calc R U . . .
H34B H 0.324454 -0.465727 0.855818 0.111 Uiso 1 1 calc R U . . .
C76 C 0.1428(2) 0.4591(5) 0.48971(19) 0.0905(15) Uani 1 1 d . . . . .
H76A H 0.162921 0.53272 0.498574 0.109 Uiso 1 1 calc R U . . .
H76B H 0.135711 0.427835 0.523162 0.109 Uiso 1 1 calc R U . . .
C37 C 0.5633(2) 0.0191(5) 0.8605(2) 0.0981(17) Uani 1 1 d . . . . .
H37A H 0.588989 -0.011517 0.894879 0.118 Uiso 0.64(3) 1 calc R U P C 1
H37B H 0.580606 0.089038 0.85065 0.118 Uiso 0.64(3) 1 calc R U P C 1
H37C H 0.570716 0.07013 0.832556 0.118 Uiso 0.36(3) 1 calc R U P C 2
H37D H 0.592197 0.035961 0.89564 0.118 Uiso 0.36(3) 1 calc R U P C 2
C29 C 0.1575(2) 0.0069(5) 0.95699(19) 0.0891(15) Uani 1 1 d . . . . .
H29A H 0.127019 -0.041978 0.933856 0.107 Uiso 1 1 calc R U . . .
H29B H 0.166412 -0.019147 0.995237 0.107 Uiso 1 1 calc R U . . .
C21 C 0.3874(2) -0.1580(4) 0.6711(2) 0.0816(10) Uani 1 1 d . U . . .
H21 H 0.402594 -0.209452 0.650176 0.098 Uiso 1 1 calc R U . . .
C23 C 0.4607(2) -0.0117(5) 0.6693(2) 0.0848(11) Uani 1 1 d . U . . .
H23 H 0.476579 -0.062894 0.648769 0.102 Uiso 1 1 calc R U . . .
C77 C 0.0862(2) 0.4734(5) 0.4449(2) 0.0945(16) Uani 1 1 d . . . . .
H77A H 0.05256 0.460068 0.459036 0.113 Uiso 1 1 calc R U . . .
H77B H 0.083136 0.54995 0.428559 0.113 Uiso 1 1 calc R U . . .
C33 C 0.3942(3) -0.3768(4) 0.9034(2) 0.1000(17) Uani 1 1 d . . . . .
H33A H 0.370386 -0.354016 0.927442 0.12 Uiso 1 1 calc R U . . .
H33B H 0.422833 -0.433849 0.92253 0.12 Uiso 1 1 calc R U . . .
C53 C 0.2548(12) 0.7240(18) 0.4987(8) 0.074(5) Uani 0.52(4) 1 d . . P A 1
H53 H 0.252683 0.772988 0.527568 0.089 Uiso 0.52(4) 1 calc R U P A 1
C54 C 0.2189(11) 0.7439(15) 0.4439(10) 0.073(4) Uani 0.52(4) 1 d . . P A 1
H54 H 0.191078 0.802731 0.433756 0.088 Uiso 0.52(4) 1 calc R U P A 1
C24 C 0.4841(2) 0.0879(5) 0.6796(2) 0.0964(14) Uani 1 1 d . U . . .
H24 H 0.514005 0.111998 0.664774 0.116 Uiso 1 1 calc R U . . .
C70 C 0.4529(4) 0.4666(8) 0.3977(4) 0.058(2) Uani 0.602(15) 1 d . . P B 1
H70A H 0.441535 0.387821 0.386226 0.069 Uiso 0.602(15) 1 calc R U P B 1
H70B H 0.44643 0.479835 0.433766 0.069 Uiso 0.602(15) 1 calc R U P B 1
C72 C 0.2283(4) 0.0135(5) 0.3456(3) 0.066(2) Uani 0.704(16) 1 d . . P D 1
H72A H 0.189888 -0.020888 0.341159 0.079 Uiso 0.704(16) 1 calc R U P D 1
H72B H 0.252568 -0.039083 0.331465 0.079 Uiso 0.704(16) 1 calc R U P D 1
C38 C 0.5527(5) -0.0687(9) 0.8148(6) 0.075(3) Uani 0.64(3) 1 d . . P C 1
H38A H 0.545992 -0.031113 0.778912 0.091 Uiso 0.64(3) 1 calc R U P C 1
H38B H 0.586095 -0.120467 0.820295 0.091 Uiso 0.64(3) 1 calc R U P C 1
C73 C 0.2568(4) 0.0456(5) 0.4041(3) 0.077(2) Uani 0.704(16) 1 d . . P D 1
H73A H 0.252844 -0.01461 0.429727 0.092 Uiso 0.704(16) 1 calc R U P D 1
H73B H 0.298047 0.064745 0.410333 0.092 Uiso 0.704(16) 1 calc R U P D 1
C68 C 0.5183(4) 0.5959(10) 0.3762(6) 0.084(3) Uani 0.602(15) 1 d . . P B 1
H68A H 0.542149 0.590581 0.350623 0.1 Uiso 0.602(15) 1 calc R U P B 1
H68B H 0.536392 0.651389 0.405003 0.1 Uiso 0.602(15) 1 calc R U P B 1
Li4 Li 0.1916(2) 0.3714(4) 0.3518(2) 0.0450(11) Uani 1 1 d . . . . .
Li3 Li 0.3384(2) 0.5263(4) 0.3140(2) 0.0427(10) Uani 1 1 d . . . . .
Li1 Li 0.2303(2) 0.0869(5) 0.8321(2) 0.0479(12) Uani 1 1 d . . . . .
Li2 Li 0.3860(3) -0.0695(5) 0.8209(2) 0.0556(13) Uani 1 1 d . . . . .
C69 C 0.5145(3) 0.4869(10) 0.4002(5) 0.093(3) Uani 0.602(15) 1 d . U P B 1
H69A H 0.538742 0.485637 0.438454 0.111 Uiso 0.602(15) 1 calc R U P B 1
H69B H 0.52833 0.427018 0.379811 0.111 Uiso 0.602(15) 1 calc R U P B 1
C68A C 0.5044(9) 0.647(2) 0.3934(7) 0.104(7) Uani 0.398(15) 1 d . . P B 2
H68C H 0.541073 0.646131 0.38336 0.125 Uiso 0.398(15) 1 calc R U P B 2
H68D H 0.501265 0.719845 0.411185 0.125 Uiso 0.398(15) 1 calc R U P B 2
C69A C 0.5040(6) 0.5600(15) 0.4283(6) 0.094(5) Uani 0.398(15) 1 d . U P B 2
H69C H 0.509443 0.58825 0.465827 0.113 Uiso 0.398(15) 1 calc R U P B 2
H69D H 0.534506 0.503978 0.428381 0.113 Uiso 0.398(15) 1 calc R U P B 2
C70A C 0.4473(9) 0.511(2) 0.4067(8) 0.094(6) Uani 0.398(15) 1 d . U P B 2
H70C H 0.451173 0.427727 0.405289 0.113 Uiso 0.398(15) 1 calc R U P B 2
H70D H 0.423914 0.52835 0.4318 0.113 Uiso 0.398(15) 1 calc R U P B 2
C54A C 0.2421(12) 0.7192(16) 0.4589(9) 0.071(5) Uani 0.48(4) 1 d . . P A 2
H54A H 0.222042 0.788172 0.459549 0.086 Uiso 0.48(4) 1 calc R U P A 2
C53A C 0.2778(10) 0.6854(18) 0.5066(7) 0.067(5) Uani 0.48(4) 1 d . . P A 2
H53A H 0.279137 0.730467 0.537732 0.081 Uiso 0.48(4) 1 calc R U P A 2
C52A C 0.3123(9) 0.592(2) 0.5144(6) 0.060(5) Uani 0.48(4) 1 d . . P A 2
H52A H 0.337066 0.572733 0.549218 0.072 Uiso 0.48(4) 1 calc R U P A 2
C51A C 0.3092(9) 0.5245(19) 0.4671(8) 0.041(4) Uani 0.48(4) 1 d . . P A 2
C50A C 0.3420(9) 0.424(2) 0.4730(9) 0.050(5) Uani 0.48(4) 1 d . . P A 2
H50A H 0.367586 0.402192 0.506957 0.06 Uiso 0.48(4) 1 calc R U P A 2
C49A C 0.3343(12) 0.359(2) 0.4254(10) 0.053(4) Uani 0.48(4) 1 d . . P A 2
H49A H 0.352252 0.286802 0.425924 0.063 Uiso 0.48(4) 1 calc R U P A 2
C38A C 0.5692(5) -0.0879(12) 0.8467(11) 0.068(5) Uani 0.36(3) 1 d . . P C 2
H38C H 0.586955 -0.134654 0.879277 0.081 Uiso 0.36(3) 1 calc R U P C 2
H38D H 0.593177 -0.09297 0.82118 0.081 Uiso 0.36(3) 1 calc R U P C 2
C73A C 0.2229(10) 0.0223(15) 0.3794(10) 0.080(6) Uani 0.296(16) 1 d . U P D 2
H73C H 0.242358 -0.0348 0.406797 0.096 Uiso 0.296(16) 1 calc R U P D 2
H73D H 0.183798 -0.004828 0.359811 0.096 Uiso 0.296(16) 1 calc R U P D 2
C72A C 0.2570(11) 0.049(2) 0.3418(9) 0.091(6) Uani 0.296(16) 1 d . U P D 2
H72C H 0.296575 0.074438 0.360828 0.109 Uiso 0.296(16) 1 calc R U P D 2
H72D H 0.258172 -0.014243 0.316777 0.109 Uiso 0.296(16) 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ni2 2.8217(9) 2 ?
Ni2 C40 2.026(3) 2 ?
Ni2 C40 1.931(3) . ?
Ni2 C47 1.959(3) . ?
Ni2 C57 1.977(3) . ?
Ni2 Li4 2.771(5) . ?
Ni2 Li3 2.675(5) . ?
Ni2 Li3 2.730(5) 2 ?
Ni1 Ni1 2.7604(9) 2_556 ?
Ni1 C1 2.034(2) 2_556 ?
Ni1 C1 1.924(3) . ?
Ni1 C8 1.953(3) . ?
Ni1 C18 1.975(4) . ?
Ni1 Li1 2.759(5) 2_556 ?
Ni1 Li1 2.587(5) . ?
Ni1 Li2 2.795(5) . ?
O1 C28 1.438(4) . ?
O1 C31 1.429(5) . ?
O1 Li1 1.978(6) . ?
O6 C78 1.427(4) . ?
O6 C75 1.430(4) . ?
O6 Li4 1.992(5) . ?
O5 C71 1.446(4) . ?
O5 C74 1.431(5) . ?
O5 Li4 1.994(6) . ?
O3 C36 1.439(4) . ?
O3 C39 1.445(4) . ?
O3 Li2 1.962(7) . ?
O4 C67 1.445(4) . ?
O4 C70 1.482(8) . ?
O4 Li3 1.974(5) . ?
O4 C70A 1.334(18) . ?
O2 C35 1.450(5) . ?
O2 C32 1.442(5) . ?
O2 Li2 2.008(7) . ?
C40 C40 1.381(5) 2 ?
C40 C41 1.478(4) . ?
C40 Li3 2.138(5) . ?
C1 C1 1.392(5) 2_556 ?
C1 C2 1.463(4) . ?
C1 Li1 2.145(6) . ?
C2 C7 1.401(4) . ?
C2 C3 1.398(4) . ?
C2 Li1 2.694(6) . ?
C47 C48 1.393(4) . ?
C47 C56 1.449(4) . ?
C47 Li4 2.296(6) . ?
C47 Li3 2.512(6) . ?
C7 H7 0.95 . ?
C7 C6 1.390(4) . ?
C41 C42 1.403(4) . ?
C41 C46 1.404(4) . ?
C41 Li3 2.670(6) . ?
C8 C9 1.395(5) . ?
C8 C17 1.458(4) . ?
C8 Li1 2.482(6) . ?
C8 Li2 2.310(7) . ?
C48 H48A 0.95 . ?
C48 H48 0.95 . ?
C48 C49 1.513(19) . ?
C48 C49A 1.32(3) . ?
C22 C27 1.412(5) . ?
C22 C21 1.465(6) . ?
C22 C23 1.362(6) . ?
C57 C66 1.432(4) . ?
C57 C58 1.406(4) . ?
C57 Li4 2.262(6) . ?
C57 Li3 2.374(6) 2 ?
C42 H42 0.95 . ?
C42 C43 1.387(4) . ?
C66 C61 1.421(4) . ?
C66 C65 1.442(5) . ?
C9 H9 0.95 . ?
C9 C10 1.413(5) . ?
C9 Li1 2.627(7) . ?
C9 Li2 2.502(7) . ?
C6 H6 0.95 . ?
C6 C5 1.372(5) . ?
C17 C16 1.412(5) . ?
C17 C12 1.434(4) . ?
C16 H16 0.95 . ?
C16 C15 1.365(5) . ?
C3 H3 0.95 . ?
C3 C4 1.385(4) . ?
C46 H46 0.95 . ?
C46 C45 1.381(5) . ?
C56 C51 1.36(2) . ?
C56 C55 1.408(6) . ?
C56 C51A 1.55(2) . ?
C58 H58 0.95 . ?
C58 C59 1.407(5) . ?
C58 Li4 2.703(6) . ?
C58 Li3 2.588(6) 2 ?
C61 C60 1.425(5) . ?
C61 C62 1.408(5) . ?
C43 H43 0.95 . ?
C43 C44 1.376(5) . ?
C5 H5 0.95 . ?
C5 C4 1.370(5) . ?
C44 H44 0.95 . ?
C44 C45 1.375(6) . ?
C12 C11 1.420(6) . ?
C12 C13 1.412(6) . ?
C10 H10 0.95 . ?
C10 C11 1.348(6) . ?
C49 H49 0.95 . ?
C49 C50 1.35(2) . ?
C65 H65 0.95 . ?
C65 C64 1.358(5) . ?
C4 H4 0.95 . ?
C59 H59 0.95 . ?
C59 C60 1.368(5) . ?
C15 H15 0.95 . ?
C15 C14 1.407(5) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C36 C37 1.494(6) . ?
C19 H19 0.95 . ?
C19 C20 1.394(5) . ?
C19 C18 1.404(5) . ?
C19 Li1 2.763(6) 2_556 ?
C19 Li2 2.672(7) . ?
C11 H11 0.95 . ?
C60 H60 0.95 . ?
C45 H45 0.95 . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
C78 C77 1.518(7) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C67 H67C 0.99 . ?
C67 H67D 0.99 . ?
C67 C68 1.522(11) . ?
C67 C68A 1.413(15) . ?
C64 H64 0.95 . ?
C64 C63 1.405(6) . ?
C20 H20 0.95 . ?
C20 C21 1.403(6) . ?
C51 C50 1.396(15) . ?
C51 C52 1.39(2) . ?
C18 C27 1.399(5) . ?
C18 Li1 2.362(6) 2_556 ?
C18 Li2 2.239(6) . ?
C55 H55 0.95 . ?
C55 H55A 0.95 . ?
C55 C54 1.399(16) . ?
C55 C54A 1.41(2) . ?
C26 H26 0.95 . ?
C26 C27 1.529(6) . ?
C26 C25 1.348(6) . ?
C62 H62 0.95 . ?
C62 C63 1.356(6) . ?
C14 H14 0.95 . ?
C14 C13 1.363(6) . ?
C13 H13 0.95 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C39 H39C 0.99 . ?
C39 H39D 0.99 . ?
C39 C38 1.396(9) . ?
C39 C38A 1.618(16) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C35 C34 1.482(6) . ?
C50 H50 0.95 . ?
C63 H63 0.95 . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C75 C76 1.479(6) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C71 H71C 0.99 . ?
C71 H71D 0.99 . ?
C71 C72 1.567(8) . ?
C71 C72A 1.31(2) . ?
C25 H25 0.95 . ?
C25 C24 1.396(7) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C28 C29 1.510(6) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C31 C30 1.508(6) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C74 H74C 0.99 . ?
C74 H74D 0.99 . ?
C74 C73 1.506(8) . ?
C74 C73A 1.66(2) . ?
C52 H52 0.95 . ?
C52 C53 1.361(18) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C29 1.509(8) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 C33 1.468(6) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C34 C33 1.488(7) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C76 C77 1.526(7) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C37 H37C 0.99 . ?
C37 H37D 0.99 . ?
C37 C38 1.530(10) . ?
C37 C38A 1.329(15) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C21 H21 0.95 . ?
C23 H23 0.95 . ?
C23 C24 1.298(8) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C53 H53 0.95 . ?
C53 C54 1.44(2) . ?
C54 H54 0.95 . ?
C24 H24 0.95 . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C70 C69 1.492(13) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C72 C73 1.507(10) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C68 C69 1.438(15) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C68A H68C 0.99 . ?
C68A H68D 0.99 . ?
C68A C69A 1.36(2) . ?
C69A H69C 0.99 . ?
C69A H69D 0.99 . ?
C69A C70A 1.44(2) . ?
C70A H70C 0.99 . ?
C70A H70D 0.99 . ?
C54A H54A 0.95 . ?
C54A C53A 1.34(3) . ?
C53A H53A 0.95 . ?
C53A C52A 1.362(19) . ?
C52A H52A 0.95 . ?
C52A C51A 1.43(3) . ?
C51A C50A 1.407(16) . ?
C50A H50A 0.95 . ?
C50A C49A 1.41(2) . ?
C49A H49A 0.95 . ?
C38A H38C 0.99 . ?
C38A H38D 0.99 . ?
C73A H73C 0.99 . ?
C73A H73D 0.99 . ?
C73A C72A 1.46(3) . ?
C72A H72C 0.99 . ?
C72A H72D 0.99 . ?

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
C40 Ni2 Ni2 43.18(8) 2 2 ?
C40 Ni2 Ni2 45.89(8) . 2 ?
C40 Ni2 C40 40.75(14) . 2 ?
C40 Ni2 C47 104.29(11) . . ?
C40 Ni2 C57 146.33(11) . . ?
C40 Ni2 Li4 157.11(14) . . ?
C40 Ni2 Li4 160.02(13) 2 . ?
C40 Ni2 Li3 50.83(13) 2 2 ?
C40 Ni2 Li3 52.33(13) . . ?
C40 Ni2 Li3 88.06(13) 2 . ?
C40 Ni2 Li3 88.42(13) . 2 ?
C47 Ni2 Ni2 121.65(9) . 2 ?
C47 Ni2 C40 144.80(11) . 2 ?
C47 Ni2 C57 108.61(12) . . ?
C47 Ni2 Li4 54.89(14) . . ?
C47 Ni2 Li3 63.46(14) . . ?
C47 Ni2 Li3 160.01(14) . 2 ?
C57 Ni2 Ni2 107.94(9) . 2 ?
C57 Ni2 C40 106.58(11) . 2 ?
C57 Ni2 Li4 53.81(14) . . ?
C57 Ni2 Li3 57.96(13) . 2 ?
C57 Ni2 Li3 141.54(14) . . ?
Li4 Ni2 Ni2 132.77(11) . 2 ?
Li3 Ni2 Ni2 57.57(11) 2 2 ?
Li3 Ni2 Ni2 59.49(11) . 2 ?
Li3 Ni2 Li4 105.50(15) . . ?
Li3 Ni2 Li4 109.30(15) 2 . ?
Li3 Ni2 Li3 116.33(11) . 2 ?
Ni1 Ni1 Li2 132.70(13) 2_556 . ?
C1 Ni1 Ni1 47.43(7) . 2_556 ?
C1 Ni1 Ni1 44.17(7) 2_556 2_556 ?
C1 Ni1 C1 41.08(14) . 2_556 ?
C1 Ni1 C8 105.88(11) . . ?
C1 Ni1 C18 144.82(13) . . ?
C1 Ni1 Li1 54.43(15) . . ?
C1 Ni1 Li1 90.67(14) 2_556 . ?
C1 Ni1 Li1 88.03(13) . 2_556 ?
C1 Ni1 Li1 50.46(13) 2_556 2_556 ?
C1 Ni1 Li2 158.96(14) 2_556 . ?
C1 Ni1 Li2 158.61(15) . . ?
C8 Ni1 Ni1 125.47(10) . 2_556 ?
C8 Ni1 C1 146.23(11) . 2_556 ?
C8 Ni1 C18 107.44(13) . . ?
C8 Ni1 Li1 64.54(15) . . ?
C8 Ni1 Li1 161.08(15) . 2_556 ?
C8 Ni1 Li2 54.81(15) . . ?
C18 Ni1 Ni1 102.34(11) . 2_556 ?
C18 Ni1 C1 106.32(12) . 2_556 ?
C18 Ni1 Li1 57.01(15) . 2_556 ?
C18 Ni1 Li1 135.01(16) . . ?
C18 Ni1 Li2 52.64(16) . . ?
Li1 Ni1 Ni1 55.90(12) 2_556 2_556 ?
Li1 Ni1 Ni1 62.02(12) . 2_556 ?
Li1 Ni1 Li1 117.13(12) . 2_556 ?
Li1 Ni1 Li2 105.00(18) . . ?
Li1 Ni1 Li2 108.94(16) 2_556 . ?
C28 O1 Li1 122.9(3) . . ?
C31 O1 C28 108.8(3) . . ?
C31 O1 Li1 128.2(3) . . ?
C78 O6 C75 104.1(3) . . ?
C78 O6 Li4 129.4(3) . . ?
C75 O6 Li4 126.4(3) . . ?
C71 O5 Li4 129.0(3) . . ?
C74 O5 C71 107.9(3) . . ?
C74 O5 Li4 120.2(3) . . ?
C36 O3 C39 108.4(3) . . ?
C36 O3 Li2 127.2(3) . . ?
C39 O3 Li2 118.9(3) . . ?
C67 O4 C70 110.0(5) . . ?
C67 O4 Li3 124.7(3) . . ?
C70 O4 Li3 124.3(4) . . ?
C70A O4 C67 103.7(8) . . ?
C70A O4 Li3 130.0(8) . . ?
C35 O2 Li2 129.8(3) . . ?
C32 O2 C35 107.5(3) . . ?
C32 O2 Li2 118.8(3) . . ?
Ni2 C40 Ni2 90.92(11) . 2 ?
Ni2 C40 Li3 81.88(16) 2 . ?
Ni2 C40 Li3 82.02(17) . . ?
C40 C40 Ni2 65.93(16) 2 2 ?
C40 C40 Ni2 73.33(17) 2 . ?
C40 C40 C41 127.22(15) 2 . ?
C40 C40 Li3 138.43(15) 2 . ?
C41 C40 Ni2 137.8(2) . . ?
C41 C40 Ni2 130.2(2) . 2 ?
C41 C40 Li3 93.4(2) . . ?
Ni1 C1 Ni1 88.40(10) . 2_556 ?
Ni1 C1 Li1 78.72(18) . . ?
Ni1 C1 Li1 82.57(17) 2_556 . ?
C1 C1 Ni1 73.68(16) 2_556 . ?
C1 C1 Ni1 65.25(14) 2_556 2_556 ?
C1 C1 C2 126.74(15) 2_556 . ?
C1 C1 Li1 137.54(16) 2_556 . ?
C2 C1 Ni1 128.82(18) . 2_556 ?
C2 C1 Ni1 141.43(19) . . ?
C2 C1 Li1 94.7(2) . . ?
C1 C2 Li1 52.52(17) . . ?
C7 C2 C1 123.9(2) . . ?
C7 C2 Li1 86.9(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 116.1(2) . . ?
C3 C2 Li1 135.5(2) . . ?
Ni2 C47 Li4 80.85(16) . . ?
Ni2 C47 Li3 72.31(14) . . ?
C48 C47 Ni2 124.6(2) . . ?
C48 C47 C56 113.6(3) . . ?
C48 C47 Li4 84.2(2) . . ?
C48 C47 Li3 76.9(2) . . ?
C56 C47 Ni2 121.7(2) . . ?
C56 C47 Li4 108.6(2) . . ?
C56 C47 Li3 122.7(2) . . ?
Li4 C47 Li3 128.7(2) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C40 C41 Li3 53.05(16) . . ?
C42 C41 C40 122.5(3) . . ?
C42 C41 C46 116.7(3) . . ?
C42 C41 Li3 89.1(2) . . ?
C46 C41 C40 120.8(3) . . ?
C46 C41 Li3 130.8(2) . . ?
Ni1 C8 Li1 70.19(14) . . ?
Ni1 C8 Li2 81.47(17) . . ?
C9 C8 Ni1 125.5(2) . . ?
C9 C8 C17 113.6(3) . . ?
C9 C8 Li1 80.0(2) . . ?
C9 C8 Li2 80.9(3) . . ?
C17 C8 Ni1 120.8(2) . . ?
C17 C8 Li1 128.1(2) . . ?
C17 C8 Li2 105.8(2) . . ?
Li2 C8 Li1 126.1(2) . . ?
C47 C48 H48A 112.4 . . ?
C47 C48 H48 121.5 . . ?
C47 C48 C49 117.1(10) . . ?
C49 C48 H48 121.5 . . ?
C49A C48 C47 135.2(11) . . ?
C49A C48 H48A 112.4 . . ?
C27 C22 C21 115.1(4) . . ?
C23 C22 C27 122.0(4) . . ?
C23 C22 C21 122.9(4) . . ?
Ni2 C57 Li4 81.33(17) . . ?
Ni2 C57 Li3 77.13(15) . 2 ?
C66 C57 Ni2 127.8(2) . . ?
C66 C57 Li4 100.4(2) . . ?
C66 C57 Li3 108.3(2) . 2 ?
C58 C57 Ni2 119.8(2) . . ?
C58 C57 C66 112.3(3) . . ?
C58 C57 Li4 91.9(2) . . ?
C58 C57 Li3 82.1(2) . 2 ?
Li4 C57 Li3 150.8(2) . 2 ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C57 C66 C65 119.2(3) . . ?
C61 C66 C57 124.4(3) . . ?
C61 C66 C65 116.4(3) . . ?
C8 C9 H9 117.8 . . ?
C8 C9 C10 124.4(3) . . ?
C8 C9 Li1 68.5(2) . . ?
C8 C9 Li2 65.7(2) . . ?
C10 C9 H9 117.8 . . ?
C10 C9 Li1 132.8(3) . . ?
C10 C9 Li2 113.4(3) . . ?
Li1 C9 H9 70.4 . . ?
Li2 C9 H9 90.9 . . ?
Li2 C9 Li1 112.8(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C16 C17 C8 120.6(3) . . ?
C16 C17 C12 117.1(3) . . ?
C12 C17 C8 122.4(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 C17 122.6(3) . . ?
C15 C16 H16 118.7 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C56 C51A 112.5(9) . . ?
C51 C56 C47 132.2(11) . . ?
C51 C56 C55 106.9(10) . . ?
C55 C56 C47 120.8(3) . . ?
C55 C56 C51A 126.6(9) . . ?
C57 C58 H58 117.3 . . ?
C57 C58 C59 125.4(3) . . ?
C57 C58 Li4 56.76(19) . . ?
C57 C58 Li3 65.3(2) . 2 ?
C59 C58 H58 117.3 . . ?
C59 C58 Li4 117.6(3) . . ?
C59 C58 Li3 116.8(3) . 2 ?
Li4 C58 H58 95.4 . . ?
Li3 C58 H58 87.9 2 . ?
Li3 C58 Li4 115.98(19) 2 . ?
C66 C61 C60 118.5(3) . . ?
C62 C61 C66 120.6(3) . . ?
C62 C61 C60 120.9(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(3) . . ?
C45 C44 H44 120.7 . . ?
C11 C12 C17 118.6(3) . . ?
C13 C12 C17 119.2(4) . . ?
C13 C12 C11 122.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(15) . . ?
C50 C49 H49 119.5 . . ?
C66 C65 H65 119.5 . . ?
C64 C65 C66 121.0(4) . . ?
C64 C65 H65 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
O3 C36 H36A 110.5 . . ?
O3 C36 H36B 110.5 . . ?
O3 C36 C37 106.0(3) . . ?
H36A C36 H36B 108.7 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
C20 C19 H19 114.2 . . ?
C20 C19 C18 131.7(4) . . ?
C20 C19 Li1 117.1(3) . 2_556 ?
C20 C19 Li2 119.2(3) . . ?
C18 C19 H19 114.2 . . ?
C18 C19 Li1 58.7(2) . 2_556 ?
C18 C19 Li2 56.9(2) . . ?
Li1 C19 H19 94.4 2_556 . ?
Li2 C19 H19 94.1 . . ?
Li2 C19 Li1 112.5(2) . 2_556 ?
C12 C11 H11 120 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120 . . ?
C61 C60 H60 120.4 . . ?
C59 C60 C61 119.1(3) . . ?
C59 C60 H60 120.4 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.5(3) . . ?
C44 C45 H45 119.2 . . ?
O6 C78 H78A 111 . . ?
O6 C78 H78B 111 . . ?
O6 C78 C77 103.9(3) . . ?
H78A C78 H78B 109 . . ?
C77 C78 H78A 111 . . ?
C77 C78 H78B 111 . . ?
O4 C67 H67A 110.6 . . ?
O4 C67 H67B 110.6 . . ?
O4 C67 H67C 110.1 . . ?
O4 C67 H67D 110.1 . . ?
O4 C67 C68 105.7(5) . . ?
H67A C67 H67B 108.7 . . ?
H67C C67 H67D 108.4 . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
C68A C67 O4 107.9(8) . . ?
C68A C67 H67C 110.1 . . ?
C68A C67 H67D 110.1 . . ?
C65 C64 H64 119.3 . . ?
C65 C64 C63 121.4(4) . . ?
C63 C64 H64 119.3 . . ?
C19 C20 H20 122.3 . . ?
C19 C20 C21 115.4(4) . . ?
C21 C20 H20 122.3 . . ?
C56 C51 C50 110.7(16) . . ?
C56 C51 C52 126.0(14) . . ?
C52 C51 C50 123.2(17) . . ?
Ni1 C18 Li1 78.44(17) . 2_556 ?
Ni1 C18 Li2 82.8(2) . . ?
C19 C18 Ni1 125.4(3) . . ?
C19 C18 Li1 90.7(3) . 2_556 ?
C19 C18 Li2 91.4(3) . . ?
C27 C18 Ni1 126.6(3) . . ?
C27 C18 C19 107.8(3) . . ?
C27 C18 Li1 98.1(3) . 2_556 ?
C27 C18 Li2 101.7(3) . . ?
Li2 C18 Li1 158.4(3) . 2_556 ?
C56 C55 H55 112.6 . . ?
C56 C55 H55A 125.7 . . ?
C56 C55 C54A 108.7(11) . . ?
C54 C55 C56 134.8(12) . . ?
C54 C55 H55 112.6 . . ?
C54A C55 H55A 125.7 . . ?
C27 C26 H26 122.7 . . ?
C25 C26 H26 122.7 . . ?
C25 C26 C27 114.6(4) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.1(4) . . ?
C63 C62 H62 119.4 . . ?
C22 C27 C26 115.2(3) . . ?
C18 C27 C22 129.7(4) . . ?
C18 C27 C26 115.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
O3 C39 H39A 109.8 . . ?
O3 C39 H39B 109.8 . . ?
O3 C39 H39C 111.2 . . ?
O3 C39 H39D 111.2 . . ?
O3 C39 C38A 102.7(7) . . ?
H39A C39 H39B 108.3 . . ?
H39C C39 H39D 109.1 . . ?
C38 C39 O3 109.3(5) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C38A C39 H39C 111.2 . . ?
C38A C39 H39D 111.2 . . ?
O2 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
O2 C35 C34 106.2(4) . . ?
H35A C35 H35B 108.7 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
C49 C50 C51 125.4(18) . . ?
C49 C50 H50 117.3 . . ?
C51 C50 H50 117.3 . . ?
C64 C63 H63 120.2 . . ?
C62 C63 C64 119.5(4) . . ?
C62 C63 H63 120.2 . . ?
O6 C75 H75A 110.4 . . ?
O6 C75 H75B 110.4 . . ?
O6 C75 C76 106.5(3) . . ?
H75A C75 H75B 108.6 . . ?
C76 C75 H75A 110.4 . . ?
C76 C75 H75B 110.4 . . ?
O5 C71 H71A 111.3 . . ?
O5 C71 H71B 111.3 . . ?
O5 C71 H71C 109.2 . . ?
O5 C71 H71D 109.2 . . ?
O5 C71 C72 102.6(4) . . ?
H71A C71 H71B 109.2 . . ?
H71C C71 H71D 107.9 . . ?
C72 C71 H71A 111.3 . . ?
C72 C71 H71B 111.3 . . ?
C72A C71 O5 112.1(9) . . ?
C72A C71 H71C 109.2 . . ?
C72A C71 H71D 109.2 . . ?
C26 C25 H25 116.4 . . ?
C26 C25 C24 127.3(5) . . ?
C24 C25 H25 116.4 . . ?
O1 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
O1 C28 C29 105.3(4) . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
O1 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
O1 C31 C30 106.8(4) . . ?
H31A C31 H31B 108.6 . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
O5 C74 H74A 110 . . ?
O5 C74 H74B 110 . . ?
O5 C74 H74C 113.1 . . ?
O5 C74 H74D 113.1 . . ?
O5 C74 C73 108.5(4) . . ?
O5 C74 C73A 92.9(8) . . ?
H74A C74 H74B 108.4 . . ?
H74C C74 H74D 110.5 . . ?
C73 C74 H74A 110 . . ?
C73 C74 H74B 110 . . ?
C73A C74 H74C 113.1 . . ?
C73A C74 H74D 113.1 . . ?
C51 C52 H52 119 . . ?
C53 C52 C51 122.1(15) . . ?
C53 C52 H52 119 . . ?
C31 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C31 C30 C29 106.1(4) . . ?
H30A C30 H30B 108.7 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
O2 C32 H32A 110.4 . . ?
O2 C32 H32B 110.4 . . ?
O2 C32 C33 106.8(4) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C35 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C35 C34 C33 102.3(4) . . ?
H34A C34 H34B 109.2 . . ?
C33 C34 H34A 111.3 . . ?
C33 C34 H34B 111.3 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
C75 C76 C77 105.0(4) . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
C36 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
C36 C37 H37C 109.3 . . ?
C36 C37 H37D 109.3 . . ?
C36 C37 C38 103.3(5) . . ?
H37A C37 H37B 109.1 . . ?
H37C C37 H37D 108 . . ?
C38 C37 H37A 111.1 . . ?
C38 C37 H37B 111.1 . . ?
C38A C37 C36 111.5(7) . . ?
C38A C37 H37C 109.3 . . ?
C38A C37 H37D 109.3 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C30 C29 C28 102.9(4) . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C23 H23 117.9 . . ?
C24 C23 C22 124.2(5) . . ?
C24 C23 H23 117.9 . . ?
C78 C77 C76 102.6(4) . . ?
C78 C77 H77A 111.2 . . ?
C78 C77 H77B 111.2 . . ?
C76 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
H77A C77 H77B 109.2 . . ?
C32 C33 C34 103.7(4) . . ?
C32 C33 H33A 111 . . ?
C32 C33 H33B 111 . . ?
C34 C33 H33A 111 . . ?
C34 C33 H33B 111 . . ?
H33A C33 H33B 109 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(13) . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 110.6(12) . . ?
C55 C54 H54 124.7 . . ?
C53 C54 H54 124.7 . . ?
C25 C24 H24 121.8 . . ?
C23 C24 C25 116.4(5) . . ?
C23 C24 H24 121.8 . . ?
O4 C70 H70A 110.7 . . ?
O4 C70 H70B 110.7 . . ?
O4 C70 C69 105.3(7) . . ?
H70A C70 H70B 108.8 . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C71 C72 H72A 111.6 . . ?
C71 C72 H72B 111.6 . . ?
H72A C72 H72B 109.4 . . ?
C73 C72 C71 100.6(5) . . ?
C73 C72 H72A 111.6 . . ?
C73 C72 H72B 111.6 . . ?
C39 C38 C37 104.9(5) . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C74 C73 C72 98.6(6) . . ?
C74 C73 H73A 112 . . ?
C74 C73 H73B 112 . . ?
C72 C73 H73A 112 . . ?
C72 C73 H73B 112 . . ?
H73A C73 H73B 109.7 . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
C69 C68 C67 108.2(7) . . ?
C69 C68 H68A 110.1 . . ?
C69 C68 H68B 110.1 . . ?
O6 Li4 Ni2 131.0(2) . . ?
O6 Li4 O5 96.3(2) . . ?
O6 Li4 C47 112.7(3) . . ?
O6 Li4 C48 118.2(2) . . ?
O6 Li4 C57 120.9(3) . . ?
O6 Li4 C58 132.2(3) . . ?
O5 Li4 Ni2 132.5(2) . . ?
O5 Li4 C47 120.8(3) . . ?
O5 Li4 C48 88.2(2) . . ?
O5 Li4 C57 119.1(3) . . ?
O5 Li4 C58 87.8(2) . . ?
C47 Li4 Ni2 44.26(11) . . ?
C47 Li4 C48 32.76(13) . . ?
C47 Li4 C58 105.4(2) . . ?
C48 Li4 Ni2 67.82(14) . . ?
C48 Li4 C58 109.5(2) . . ?
C57 Li4 Ni2 44.86(12) . . ?
C57 Li4 C47 89.1(2) . . ?
C57 Li4 C48 109.2(2) . . ?
C57 Li4 C58 31.32(12) . . ?
C58 Li4 Ni2 64.97(13) . . ?
Ni2 Li3 Ni2 62.93(10) . 2 ?
O4 Li3 Ni2 136.8(2) . 2 ?
O4 Li3 Ni2 155.5(3) . . ?
O4 Li3 C40 130.5(3) . . ?
O4 Li3 C47 116.4(2) . . ?
O4 Li3 C41 97.3(2) . . ?
O4 Li3 C48 100.6(2) . . ?
O4 Li3 C57 102.9(2) . 2 ?
O4 Li3 C58 101.3(2) . 2 ?
C40 Li3 Ni2 47.29(12) . 2 ?
C40 Li3 Ni2 45.65(12) . . ?
C40 Li3 C47 82.27(19) . . ?
C40 Li3 C41 33.53(11) . . ?
C40 Li3 C48 112.5(2) . . ?
C40 Li3 C57 90.5(2) . 2 ?
C40 Li3 C58 113.7(2) . 2 ?
C47 Li3 Ni2 44.24(11) . . ?
C47 Li3 Ni2 106.25(18) . 2 ?
C47 Li3 C41 93.92(19) . . ?
C47 Li3 C48 31.71(12) . . ?
C47 Li3 C58 111.8(2) . 2 ?
C41 Li3 Ni2 73.14(14) . . ?
C41 Li3 Ni2 72.31(13) . 2 ?
C48 Li3 Ni2 120.1(2) . 2 ?
C48 Li3 Ni2 69.03(14) . . ?
C48 Li3 C41 124.5(2) . . ?
C48 Li3 C58 90.24(19) . 2 ?
C57 Li3 Ni2 101.43(18) 2 . ?
C57 Li3 Ni2 44.91(11) 2 2 ?
C57 Li3 C47 133.7(2) 2 . ?
C57 Li3 C41 104.8(2) 2 . ?
C57 Li3 C48 121.2(2) 2 . ?
C57 Li3 C58 32.56(12) 2 2 ?
C58 Li3 Ni2 100.93(18) 2 . ?
C58 Li3 Ni2 67.08(14) 2 2 ?
C58 Li3 C41 136.4(2) 2 . ?
Ni1 Li1 Ni1 62.09(11) . 2_556 ?
Ni1 Li1 C2 74.58(14) . . ?
Ni1 Li1 C9 69.91(16) . . ?
Ni1 Li1 C19 96.3(2) . 2_556 ?
Ni1 Li1 C19 66.16(14) 2_556 2_556 ?
O1 Li1 Ni1 154.7(3) . . ?
O1 Li1 Ni1 141.1(3) . 2_556 ?
O1 Li1 C1 134.2(3) . . ?
O1 Li1 C2 101.5(2) . . ?
O1 Li1 C8 112.1(2) . . ?
O1 Li1 C9 94.5(2) . . ?
O1 Li1 C19 103.3(2) . 2_556 ?
O1 Li1 C18 107.5(3) . 2_556 ?
C1 Li1 Ni1 46.97(12) . 2_556 ?
C1 Li1 Ni1 46.85(12) . . ?
C1 Li1 C2 32.75(11) . . ?
C1 Li1 C8 83.6(2) . . ?
C1 Li1 C9 113.9(2) . . ?
C1 Li1 C19 112.1(2) . 2_556 ?
C1 Li1 C18 90.6(2) . 2_556 ?
C2 Li1 Ni1 70.89(13) . 2_556 ?
C2 Li1 C19 135.0(2) . 2_556 ?
C8 Li1 Ni1 106.6(2) . 2_556 ?
C8 Li1 Ni1 45.27(12) . . ?
C8 Li1 C2 95.91(19) . . ?
C8 Li1 C9 31.53(12) . . ?
C8 Li1 C19 108.5(2) . 2_556 ?
C9 Li1 Ni1 121.2(2) . 2_556 ?
C9 Li1 C2 126.2(2) . . ?
C9 Li1 C19 88.6(2) . 2_556 ?
C18 Li1 Ni1 97.4(2) 2_556 . ?
C18 Li1 Ni1 44.54(12) 2_556 2_556 ?
C18 Li1 C2 105.7(2) 2_556 . ?
C18 Li1 C8 129.5(3) 2_556 . ?
C18 Li1 C9 117.8(2) 2_556 . ?
C18 Li1 C19 30.53(13) 2_556 2_556 ?
O3 Li2 Ni1 126.8(3) . . ?
O3 Li2 O2 95.2(3) . . ?
O3 Li2 C8 116.0(3) . . ?
O3 Li2 C9 125.1(3) . . ?
O3 Li2 C19 125.9(3) . . ?
O3 Li2 C18 115.7(3) . . ?
O2 Li2 Ni1 138.1(3) . . ?
O2 Li2 C8 122.3(3) . . ?
O2 Li2 C9 88.9(3) . . ?
O2 Li2 C19 89.8(2) . . ?
O2 Li2 C18 121.4(3) . . ?
C8 Li2 Ni1 43.72(12) . . ?
C8 Li2 C9 33.41(14) . . ?
C8 Li2 C19 105.7(2) . . ?
C9 Li2 Ni1 68.41(16) . . ?
C9 Li2 C19 108.9(2) . . ?
C19 Li2 Ni1 66.87(14) . . ?
C18 Li2 Ni1 44.52(13) . . ?
C18 Li2 C8 88.2(2) . . ?
C18 Li2 C9 107.9(2) . . ?
C18 Li2 C19 31.68(14) . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
C68 C69 C70 107.9(7) . . ?
C68 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
C67 C68A H68C 109.8 . . ?
C67 C68A H68D 109.8 . . ?
H68C C68A H68D 108.3 . . ?
C69A C68A C67 109.3(11) . . ?
C69A C68A H68C 109.8 . . ?
C69A C68A H68D 109.8 . . ?
C68A C69A H69C 111.1 . . ?
C68A C69A H69D 111.1 . . ?
C68A C69A C70A 103.3(13) . . ?
H69C C69A H69D 109.1 . . ?
C70A C69A H69C 111.1 . . ?
C70A C69A H69D 111.1 . . ?
O4 C70A C69A 113.8(14) . . ?
O4 C70A H70C 108.8 . . ?
O4 C70A H70D 108.8 . . ?
C69A C70A H70C 108.8 . . ?
C69A C70A H70D 108.8 . . ?
H70C C70A H70D 107.7 . . ?
C55 C54A H54A 116.1 . . ?
C53A C54A C55 127.8(13) . . ?
C53A C54A H54A 116.1 . . ?
C54A C53A H53A 117.2 . . ?
C54A C53A C52A 125.7(19) . . ?
C52A C53A H53A 117.2 . . ?
C53A C52A H52A 121.9 . . ?
C53A C52A C51A 116.2(17) . . ?
C51A C52A H52A 121.9 . . ?
C52A C51A C56 115.0(11) . . ?
C50A C51A C56 126.1(16) . . ?
C50A C51A C52A 118.8(17) . . ?
C51A C50A H50A 122.1 . . ?
C51A C50A C49A 115.8(18) . . ?
C49A C50A H50A 122.1 . . ?
C48 C49A C50A 116.2(19) . . ?
C48 C49A H49A 121.9 . . ?
C50A C49A H49A 121.9 . . ?
C39 C38A H38C 111.1 . . ?
C39 C38A H38D 111.1 . . ?
C37 C38A C39 103.4(8) . . ?
C37 C38A H38C 111.1 . . ?
C37 C38A H38D 111.1 . . ?
H38C C38A H38D 109 . . ?
C74 C73A H73C 111.7 . . ?
C74 C73A H73D 111.7 . . ?
H73C C73A H73D 109.5 . . ?
C72A C73A C74 100.4(15) . . ?
C72A C73A H73C 111.7 . . ?
C72A C73A H73D 111.7 . . ?
C71 C72A C73A 95.1(16) . . ?
C71 C72A H72C 112.7 . . ?
C71 C72A H72D 112.7 . . ?
C73A C72A H72C 112.7 . . ?
C73A C72A H72D 112.7 . . ?
H72C C72A H72D 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 C40 C41 C42 22.0(4) . . . . ?
Ni2 C40 C41 C42 -142.2(3) 2 . . . ?
Ni2 C40 C41 C46 38.0(4) 2 . . . ?
Ni2 C40 C41 C46 -157.8(3) . . . . ?
Ni2 C40 C41 Li3 -82.3(2) 2 . . . ?
Ni2 C40 C41 Li3 81.9(3) . . . . ?
Ni2 C47 C48 C49 175.5(10) . . . . ?
Ni2 C47 C48 C49A 177.1(16) . . . . ?
Ni2 C47 C56 C51 -176.3(10) . . . . ?
Ni2 C47 C56 C55 5.4(4) . . . . ?
Ni2 C47 C56 C51A -171.8(7) . . . . ?
Ni2 C57 C66 C61 177.1(2) . . . . ?
Ni2 C57 C66 C65 -2.9(4) . . . . ?
Ni2 C57 C58 C59 -176.6(3) . . . . ?
Ni2 C57 C58 Li4 81.1(2) . . . . ?
Ni2 C57 C58 Li3 -70.2(2) . . . 2 ?
Ni1 C1 C2 C7 -24.4(5) . . . . ?
Ni1 C1 C2 C7 137.7(2) 2_556 . . . ?
Ni1 C1 C2 C3 155.7(3) . . . . ?
Ni1 C1 C2 C3 -42.2(4) 2_556 . . . ?
Ni1 C1 C2 Li1 84.3(2) 2_556 . . . ?
Ni1 C1 C2 Li1 -77.8(3) . . . . ?
Ni1 C8 C9 C10 175.3(3) . . . . ?
Ni1 C8 C9 Li1 -56.7(2) . . . . ?
Ni1 C8 C9 Li2 72.6(3) . . . . ?
Ni1 C8 C17 C16 5.1(4) . . . . ?
Ni1 C8 C17 C12 -173.9(2) . . . . ?
Ni1 C18 C27 C22 -177.7(3) . . . . ?
Ni1 C18 C27 C26 3.7(5) . . . . ?
O1 C28 C29 C30 -31.5(5) . . . . ?
O1 C31 C30 C29 -4.6(6) . . . . ?
O6 C78 C77 C76 -31.7(5) . . . . ?
O6 C75 C76 C77 16.4(5) . . . . ?
O5 C71 C72 C73 -40.8(7) . . . . ?
O5 C71 C72A C73A 44(2) . . . . ?
O5 C74 C73 C72 -35.0(8) . . . . ?
O5 C74 C73A C72A 46.2(16) . . . . ?
O3 C36 C37 C38 23.1(8) . . . . ?
O3 C36 C37 C38A -10.4(14) . . . . ?
O3 C39 C38 C37 23.8(12) . . . . ?
O3 C39 C38A C37 -28.2(16) . . . . ?
O4 C67 C68 C69 4.2(10) . . . . ?
O4 C67 C68A C69A 12(2) . . . . ?
O4 C70 C69 C68 17.2(11) . . . . ?
O2 C35 C34 C33 31.4(6) . . . . ?
O2 C32 C33 C34 28.7(6) . . . . ?
C40 C40 C41 C42 129.5(4) 2 . . . ?
C40 C40 C41 C46 -50.3(5) 2 . . . ?
C40 C40 C41 Li3 -170.6(5) 2 . . . ?
C40 C41 C42 C43 -178.3(3) . . . . ?
C40 C41 C46 C45 178.5(3) . . . . ?
C1 C1 C2 C7 -136.4(3) 2_556 . . . ?
C1 C1 C2 C3 43.8(5) 2_556 . . . ?
C1 C1 C2 Li1 170.2(4) 2_556 . . . ?
C1 C2 C7 C6 -178.8(3) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C2 C7 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C47 C48 C49A C50A -6(3) . . . . ?
C47 C56 C51 C50 0.0(19) . . . . ?
C47 C56 C51 C52 176.4(11) . . . . ?
C47 C56 C55 C54 176.7(11) . . . . ?
C47 C56 C55 C54A -175.8(9) . . . . ?
C47 C56 C51A C52A 177.7(11) . . . . ?
C47 C56 C51A C50A -6.3(19) . . . . ?
C7 C2 C3 C4 -0.5(5) . . . . ?
C7 C6 C5 C4 -0.8(6) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C41 C46 C45 C44 0.0(6) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C8 C17 C16 C15 -175.9(3) . . . . ?
C8 C17 C12 C11 -2.0(5) . . . . ?
C8 C17 C12 C13 176.0(3) . . . . ?
C48 C47 C56 C51 1.4(11) . . . . ?
C48 C47 C56 C55 -176.9(3) . . . . ?
C48 C47 C56 C51A 5.9(8) . . . . ?
C48 C49 C50 C51 0(3) . . . . ?
C22 C23 C24 C25 5.0(9) . . . . ?
C57 C66 C61 C60 -0.6(5) . . . . ?
C57 C66 C61 C62 179.1(3) . . . . ?
C57 C66 C65 C64 -179.5(3) . . . . ?
C57 C58 C59 C60 -0.9(5) . . . . ?
C42 C41 C46 C45 -1.4(5) . . . . ?
C42 C43 C44 C45 -1.0(6) . . . . ?
C66 C57 C58 C59 0.2(5) . . . . ?
C66 C57 C58 Li4 -102.0(3) . . . . ?
C66 C57 C58 Li3 106.6(3) . . . 2 ?
C66 C61 C60 C59 -0.1(5) . . . . ?
C66 C61 C62 C63 0.8(6) . . . . ?
C66 C65 C64 C63 0.1(6) . . . . ?
C9 C8 C17 C16 -178.7(3) . . . . ?
C9 C8 C17 C12 2.3(4) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C6 C5 C4 C3 1.5(6) . . . . ?
C17 C8 C9 C10 -0.7(5) . . . . ?
C17 C8 C9 Li1 127.3(3) . . . . ?
C17 C8 C9 Li2 -103.4(3) . . . . ?
C17 C16 C15 C14 -1.2(6) . . . . ?
C17 C12 C11 C10 -0.1(6) . . . . ?
C17 C12 C13 C14 1.2(6) . . . . ?
C16 C17 C12 C11 179.0(3) . . . . ?
C16 C17 C12 C13 -3.0(5) . . . . ?
C16 C15 C14 C13 -0.7(6) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C46 C41 C42 C43 1.5(5) . . . . ?
C56 C47 C48 C49 -2.1(11) . . . . ?
C56 C47 C48 C49A -0.5(17) . . . . ?
C56 C51 C50 C49 -1(3) . . . . ?
C56 C51 C52 C53 8(3) . . . . ?
C56 C55 C54 C53 6(2) . . . . ?
C56 C55 C54A C53A -3(2) . . . . ?
C56 C51A C50A C49A 1(3) . . . . ?
C58 C57 C66 C61 0.5(4) . . . . ?
C58 C57 C66 C65 -179.4(3) . . . . ?
C58 C59 C60 C61 0.8(5) . . . . ?
C61 C66 C65 C64 0.5(5) . . . . ?
C61 C62 C63 C64 -0.1(6) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C12 C17 C16 C15 3.1(5) . . . . ?
C65 C66 C61 C60 179.3(3) . . . . ?
C65 C66 C61 C62 -0.9(5) . . . . ?
C65 C64 C63 C62 -0.3(6) . . . . ?
C15 C14 C13 C12 0.7(7) . . . . ?
C36 O3 C39 C38 -9.3(9) . . . . ?
C36 O3 C39 C38A 22.3(9) . . . . ?
C36 C37 C38 C39 -28.8(12) . . . . ?
C36 C37 C38A C39 23.4(18) . . . . ?
C19 C20 C21 C22 -1.7(6) . . . . ?
C19 C18 C27 C22 -2.7(5) . . . . ?
C19 C18 C27 C26 178.6(3) . . . . ?
C11 C12 C13 C14 179.1(4) . . . . ?
C60 C61 C62 C63 -179.5(4) . . . . ?
C78 O6 C75 C76 -37.4(5) . . . . ?
C67 O4 C70 C69 -14.8(8) . . . . ?
C67 O4 C70A C69A -5(2) . . . . ?
C67 C68 C69 C70 -13.4(12) . . . . ?
C67 C68A C69A C70A -14(3) . . . . ?
C20 C19 C18 Ni1 176.3(3) . . . . ?
C20 C19 C18 C27 1.3(6) . . . . ?
C20 C19 C18 Li1 100.0(4) . . . 2_556 ?
C20 C19 C18 Li2 -101.5(4) . . . . ?
C51 C56 C55 C54 -2.0(14) . . . . ?
C51 C52 C53 C54 -3(2) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C55 C56 C51 C50 178.5(12) . . . . ?
C55 C56 C51 C52 -5.1(17) . . . . ?
C55 C56 C51A C52A 0.7(17) . . . . ?
C55 C56 C51A C50A 176.7(13) . . . . ?
C55 C54A C53A C52A 3(4) . . . . ?
C26 C25 C24 C23 -6.4(9) . . . . ?
C62 C61 C60 C59 -179.8(3) . . . . ?
C27 C22 C21 C20 0.6(6) . . . . ?
C27 C22 C23 C24 -1.2(7) . . . . ?
C27 C26 C25 C24 3.5(8) . . . . ?
C13 C12 C11 C10 -178.0(4) . . . . ?
C39 O3 C36 C37 -9.7(5) . . . . ?
C35 O2 C32 C33 -9.1(5) . . . . ?
C35 C34 C33 C32 -36.5(6) . . . . ?
C50 C51 C52 C53 -176.1(16) . . . . ?
C75 O6 C78 C77 43.0(4) . . . . ?
C75 C76 C77 C78 9.2(6) . . . . ?
C71 O5 C74 C73 9.6(6) . . . . ?
C71 O5 C74 C73A -20.7(9) . . . . ?
C71 C72 C73 C74 44.6(8) . . . . ?
C25 C26 C27 C22 0.7(5) . . . . ?
C25 C26 C27 C18 179.6(4) . . . . ?
C28 O1 C31 C30 -15.9(5) . . . . ?
C31 O1 C28 C29 30.1(5) . . . . ?
C31 C30 C29 C28 21.8(6) . . . . ?
C74 O5 C71 C72 19.3(5) . . . . ?
C74 O5 C71 C72A -13.1(15) . . . . ?
C74 C73A C72A C71 -54(2) . . . . ?
C52 C51 C50 C49 -177.2(19) . . . . ?
C52 C53 C54 C55 -3(2) . . . . ?
C32 O2 C35 C34 -14.3(5) . . . . ?
C21 C22 C27 C18 1.9(5) . . . . ?
C21 C22 C27 C26 -179.4(3) . . . . ?
C21 C22 C23 C24 176.2(5) . . . . ?
C23 C22 C27 C18 179.5(4) . . . . ?
C23 C22 C27 C26 -1.8(5) . . . . ?
C23 C22 C21 C20 -177.0(4) . . . . ?
C70 O4 C67 C68 6.8(7) . . . . ?
Li4 O6 C78 C77 -134.1(4) . . . . ?
Li4 O6 C75 C76 139.8(4) . . . . ?
Li4 O5 C71 C72 179.7(4) . . . . ?
Li4 O5 C71 C72A 147.2(14) . . . . ?
Li4 O5 C74 C73 -152.8(5) . . . . ?
Li4 O5 C74 C73A 176.9(9) . . . . ?
Li4 C47 C48 C49 -109.8(10) . . . . ?
Li4 C47 C48 C49A -108.3(17) . . . . ?
Li4 C47 C56 C51 93.2(10) . . . . ?
Li4 C47 C56 C55 -85.2(4) . . . . ?
Li4 C47 C56 C51A 97.6(7) . . . . ?
Li4 C57 C66 C61 -95.9(3) . . . . ?
Li4 C57 C66 C65 84.2(3) . . . . ?
Li4 C57 C58 C59 102.3(4) . . . . ?
Li4 C57 C58 Li3 -151.3(2) . . . 2 ?
Li4 C58 C59 C60 66.2(4) . . . . ?
Li3 O4 C67 C68 -162.0(6) . . . . ?
Li3 O4 C67 C68A 162.5(13) . . . . ?
Li3 O4 C70 C69 154.1(6) . . . . ?
Li3 O4 C70A C69A -170.5(11) . . . . ?
Li3 C40 C41 C42 -59.9(3) . . . . ?
Li3 C40 C41 C46 120.3(3) . . . . ?
Li3 C47 C48 C49 118.2(10) . . . . ?
Li3 C47 C48 C49A 119.7(17) . . . . ?
Li3 C47 C56 C51 -87.9(10) . . . . ?
Li3 C47 C56 C55 93.8(4) . . . . ?
Li3 C47 C56 C51A -83.4(8) . . . . ?
Li3 C41 C42 C43 137.9(3) . . . . ?
Li3 C41 C46 C45 -115.7(4) . . . . ?
Li3 C57 C66 C61 89.4(3) 2 . . . ?
Li3 C57 C66 C65 -90.6(3) 2 . . . ?
Li3 C57 C58 C59 -106.4(3) 2 . . . ?
Li3 C57 C58 Li4 151.3(2) 2 . . . ?
Li3 C58 C59 C60 -78.5(4) 2 . . . ?
Li1 O1 C28 C29 -146.1(4) . . . . ?
Li1 O1 C31 C30 160.1(4) . . . . ?
Li1 C1 C2 C7 53.4(3) . . . . ?
Li1 C1 C2 C3 -126.5(3) . . . . ?
Li1 C2 C7 C6 -139.1(3) . . . . ?
Li1 C2 C3 C4 113.9(4) . . . . ?
Li1 C8 C9 C10 -128.0(4) . . . . ?
Li1 C8 C9 Li2 129.3(2) . . . . ?
Li1 C8 C17 C16 -82.9(4) . . . . ?
Li1 C8 C17 C12 98.1(4) . . . . ?
Li1 C9 C10 C11 -93.0(5) . . . . ?
Li1 C19 C20 C21 71.8(5) 2_556 . . . ?
Li1 C19 C18 Ni1 76.3(3) 2_556 . . . ?
Li1 C19 C18 C27 -98.7(3) 2_556 . . . ?
Li1 C19 C18 Li2 158.5(3) 2_556 . . . ?
Li1 C18 C27 C22 -96.1(4) 2_556 . . . ?
Li1 C18 C27 C26 85.2(3) 2_556 . . . ?
Li2 O3 C36 C37 -162.7(4) . . . . ?
Li2 O3 C39 C38 146.3(8) . . . . ?
Li2 O3 C39 C38A 177.9(9) . . . . ?
Li2 O2 C35 C34 -171.3(4) . . . . ?
Li2 O2 C32 C33 150.8(4) . . . . ?
Li2 C8 C9 C10 102.7(4) . . . . ?
Li2 C8 C9 Li1 -129.3(2) . . . . ?
Li2 C8 C17 C16 94.5(3) . . . . ?
Li2 C8 C17 C12 -84.5(4) . . . . ?
Li2 C9 C10 C11 74.4(5) . . . . ?
Li2 C19 C20 C21 -69.3(5) . . . . ?
Li2 C19 C18 Ni1 -82.2(3) . . . . ?
Li2 C19 C18 C27 102.7(3) . . . . ?
Li2 C19 C18 Li1 -158.5(3) . . . 2_556 ?
Li2 C18 C27 C22 92.6(4) . . . . ?
Li2 C18 C27 C26 -86.0(3) . . . . ?
C68A C69A C70A O4 12(3) . . . . ?
C70A O4 C67 C68A -4.4(14) . . . . ?
C54A C53A C52A C51A -1(3) . . . . ?
C53A C52A C51A C56 -1(2) . . . . ?
C53A C52A C51A C50A -177.2(18) . . . . ?
C52A C51A C50A C49A 176.5(18) . . . . ?
C51A C56 C55 C54A 1.0(13) . . . . ?
C51A C50A C49A C48 5(3) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 241.5 51.1 ?
2 0.095 0.754 0.448 25.1 0.0 ?
3 0.405 0.754 0.052 25.1 0.0 ?
4 0.500 0.000 0.500 241.5 50.7 ?
5 0.595 0.246 0.948 25.1 0.0 ?
6 0.905 0.246 0.552 25.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH016_AMB-720
_database_code_depnum_ccdc_archive 'CCDC 2221334'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;

_audit_creation_date             2022-02-18T11:25:28-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C62 H78 Na4 Ni2 O6'
_chemical_formula_sum            'C62 H78 Na4 Ni2 O6'
_chemical_formula_weight         1128.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9102(2)
_cell_length_b                   17.56450(10)
_cell_length_c                   16.23570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.2810(10)
_cell_angle_gamma                90
_cell_volume                     5962.93(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    27609
_cell_measurement_theta_min      3.279
_cell_measurement_theta_max      78.655

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.081
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             2392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.2096
1 0 0 0.2061
1 -1 -1 0.1506
-1 1 1 0.1407
0 1 1 0.1187
1 1 1 0.1101
-1 0 1 0.1374
0 0 1 0.048
0 0 -1 0.0332
1 0 1 0.1127
-1 0 -1 0.147
-1 -1 1 0.1151
0 -1 1 0.1133
1 -1 1 0.1431
-1 1 -1 0.1682
-1 -1 0 0.1393
1 -1 0 0.1731
0 -1 0 0.1611
0 1 0 0.1845

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
-0.9998 -0.0001 0.0001 0.0137 0.0178 -0.0701
0.9998 0.0001 -0.0001 -0.0137 -0.0178 0.0701
0.9993 -0.9996 -0.9997 0.0132 -0.1414 0.0435
-0.9993 0.9996 0.9997 -0.0132 0.1414 -0.0435
0.0005 0.9997 0.9996 -0.0269 0.1235 0.0266
1.0003 0.9998 0.9994 -0.0406 0.1057 0.0967
-0.9997 -0.0001 0.9998 -0.0627 0.0741 -0.0703
0.0001 0 0.9997 -0.0764 0.0562 -0.0002
-0.0001 0 -0.9997 0.0764 -0.0562 0.0002
0.9999 0.0001 0.9996 -0.0901 0.0384 0.0699
-0.9999 -0.0001 -0.9996 0.0901 -0.0384 -0.0699
-1.0002 -0.9999 0.9999 -0.1121 0.0068 -0.0972
-0.0004 -0.9998 0.9998 -0.1259 -0.011 -0.027
0.9994 -0.9997 0.9997 -0.1396 -0.0289 0.0431
-0.9994 0.9997 -0.9997 0.1396 0.0289 -0.0431
-1.0003 -0.9999 0.0002 -0.0358 -0.0494 -0.097
0.9993 -0.9997 0 -0.0632 -0.0851 0.0433
-0.0005 -0.9998 0.0001 -0.0495 -0.0673 -0.0268
0.0005 0.9998 -0.0001 0.0495 0.0673 0.0268


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.444
_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_absorpt_correction_T_min  0.84128
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.59
_shelx_estimated_absorpt_T_max   0.892
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.45

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0137419
_diffrn_orient_matrix_ub_12      0.0494981
_diffrn_orient_matrix_ub_13      -0.0764084
_diffrn_orient_matrix_ub_21      -0.0178382
_diffrn_orient_matrix_ub_22      0.0673094
_diffrn_orient_matrix_ub_23      0.0562583
_diffrn_orient_matrix_ub_31      0.0701468
_diffrn_orient_matrix_ub_32      0.0267921
_diffrn_orient_matrix_ub_33      -0.0002144
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.016
_diffrn_reflns_number            57329
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         73.266
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5979
_reflns_number_gt                5187
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  52.00   0.50    0.40    --  -23.00  23.00 134.00  168
  2  ω    -97.00 -10.00   0.50    0.40    --  -23.00 -23.00 -30.00  174
  3  ω    -26.00  26.00   0.50    0.40    --   47.92 -23.00 -30.00  104
  4  ω     36.00 122.00   0.50    0.40    --   47.92  23.00 134.00  172
  5  ω    101.00 177.00   0.50    5.00    --  113.25  23.00 134.00  152
  6  ω    -70.00 -12.00   0.50    0.40    --  -23.00 125.00 -90.00  116
  7  ω    -30.00  53.00   0.50    0.40    --  -23.00  19.00 120.00  166
  8  ω    -70.00 -12.00   0.50    0.40    --  -23.00 125.00 150.00  116
  9  ω    -36.00  49.00   0.50    0.40    --  -23.00  45.00-150.00  170
 10  ω     25.00 121.00   0.50    0.40    --   47.92  77.00-150.00  192
 11  ω     25.00 121.00   0.50    0.40    --   47.92  77.00 -90.00  192
 12  ω     33.00 120.00   0.50    0.40    --   47.92  57.00-150.00  174
 13  ω     25.00 121.00   0.50    0.40    --   47.92  77.00-120.00  192
 14  ω    -25.00  40.00   0.50    0.40    --   47.92 -38.00-150.00  130
 15  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00   0.00   52
 16  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00 -60.00   52
 17  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00 -60.00  128
 18  ω     91.00 177.00   0.50    5.00    --  113.25  77.00-150.00  172
 19  ω    100.00 177.00   0.50    5.00    --  113.25  51.00 -73.48  154
 20  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00 -30.00   52
 21  ω     42.00 102.00   0.50    5.00    --  113.25 -77.00   0.00  120
 22  ω     91.00 177.00   0.50    5.00    --  113.25  77.00 150.00  172
 23  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00-120.00  128
 24  ω    101.00 177.00   0.50    5.00    --  113.25  30.00 -90.00  152
 25  ω     97.00 122.00   0.50    5.00    --  113.25  61.00-120.00   50
 26  ω    101.00 133.00   0.50    5.00    --  113.25  30.00 -60.00   64
 27  ω     97.00 123.00   0.50    5.00    --  113.25  61.00-150.00   52
 28  ω     97.00 122.00   0.50    5.00    --  113.25  61.00 -60.00   50
 29  ω    152.00 177.00   0.50    5.00    --  113.25  61.00 -60.00   50
 30  ω    101.00 134.00   0.50    5.00    --  113.25  45.00 -60.00   66
 31  ω     91.00 117.00   0.50    5.00    --  113.25  77.00 -90.00   52
 32  ω    141.00 167.00   0.50    5.00    --  113.25  77.00 -90.00   52
 33  ω     97.00 122.00   0.50    5.00    --  113.25  61.00-180.00   50
 34  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00-180.00   50
 35  ω    141.00 167.00   0.50    5.00    --  113.25  77.00-180.00   52
 36  ω     43.00  92.00   0.50    5.00    --  113.25 -77.00  90.00   98
 37  ω     91.00 117.00   0.50    5.00    --  113.25  77.00-180.00   52
 38  ω     43.00  68.00   0.50    5.00    --  113.25 -61.00  90.00   50
 39  ω     48.00 102.00   0.50    5.00    --  113.25 -77.00  30.00  108
 40  ω     91.00 116.00   0.50    5.00    --  113.25  77.00-120.00   50
 41  ω    142.00 174.00   0.50    5.00    --  113.25  77.00-120.00   64
 42  ω    105.00 131.00   0.50    5.00    --  113.25  45.00 150.00   52
 43  ω    139.00 168.00   0.50    5.00    --  113.25  45.00 150.00   58
 44  ω     95.00 121.00   0.50    5.00    --  113.25  65.00 154.14   52
 45  ω    128.00 154.00   0.50    5.00    --  113.25  65.00 154.14   52
 46  ω     80.00 105.00   0.50    5.00    --  113.25 -94.00-150.00   50
 47  ω    103.00 129.00   0.50    5.00    --  113.25  45.00 -90.00   52
 48  ω    102.00 166.00   0.50    5.00    --  113.25  45.00-150.00  128
 49  ω    101.00 126.00   0.50    5.00    --  113.25  45.00-120.00   50
 50  ω     45.00  73.00   0.50    5.00    --  113.25 -94.00-150.00   56
 51  ω    101.00 141.00   0.50    5.00    --  113.25  45.00  60.00   80
 52  ω    101.00 128.00   0.50    5.00    --  113.25  30.00-180.00   54
 53  ω     45.00 102.00   0.50    5.00    --  113.25 -94.00-180.00  114
 54  ω    101.00 147.00   0.50    5.00    --  113.25  45.00-180.00   92
 55  ω    102.00 177.00   0.50    5.00    --  113.25  30.00-120.00  150
 56  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00 -90.00   50
 57  ω     98.00 124.00   0.50    5.00    --  113.25  61.00 -90.00   52
 58  ω     50.00 101.00   0.50    5.00    --  113.25 -77.00-120.00  102
 59  ω    140.00 175.00   0.50    5.00    --  113.25  45.00 -60.00   70
 60  ω     97.00 123.00   0.50    5.00    --  113.25  61.00 150.00   52
 61  ω     46.00  72.00   0.50    5.00    --  113.25 -77.00-150.00   52
 62  ω     43.00  68.00   0.50    5.00    --  113.25 -61.00 120.00   50
 63  ω     91.00 118.00   0.50    5.00    --  113.25  77.00 -60.00   54
 64  ω    101.00 154.00   0.50    5.00    --  113.25  30.00-150.00  106
 65  ω     45.00 104.00   0.50    5.00    --  113.25 -94.00  90.00  118
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+4.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5979
_refine_ls_number_parameters     549
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2093
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.047
_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
        2. Restrained distances
 C26A-C25A = C25-C26
 1.54 with sigma of 0.01
 C28A-C29A
 1.53 with sigma of 0.01
 C24A-C25A
 1.53 with sigma of 0.01
 C26-C27
 1.53 with sigma of 0.01
 C26-C25 \\sim C26A-C25A
 with sigma of 0.002
 C22-C21A \\sim C22-C21
 with sigma of 0.002
        3. Rigid bond restraints
 C23A, C21A, C20A, C22, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25A, C26A, C27A, O0, C24A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C23, C22, C21, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13A, C12A, C11A, C10A, C9A, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C24, O2, C27, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C29, C30, C31, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C31A, C30A, C29A, C28A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C18, C17, C16, C15, C14, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.02 and sigma for
        terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.02 and
        sigma for terminal atoms of 0.02
Uanis(C1D) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        5. Others
 Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=
 Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C8)=Sof(C13)=Sof(H13)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(H12)=FVAR(1)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=
 Sof(H25C)=Sof(H25D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(O0)=1-FVAR(2)
 Sof(O2)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C25)=Sof(H25A)=Sof(H25B)=FVAR(2)
 Sof(H22C)=Sof(H22D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H22A)=Sof(H22B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(3)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(O4)=1-FVAR(4)
 Sof(O3)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(4)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=Sof(C2A)=Sof(C1D)=1-FVAR(5)
 Sof(C2)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=
 Sof(C3)=Sof(H3)=Sof(C1)=FVAR(5)
        6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C27(H27A,H27B), C22(H22A,H22B), C22(H22C,
 H22D), C21(H21A,H21B), C28(H28A,H28B), C23(H23A,H23B), C29(H29A,H29B),
 C26(H26A,H26B), C25(H25A,H25B), C30(H30A,H30B), C31(H31A,H31B), C27A(H27C,
 H27D), C26A(H26C,H26D), C25A(H25C,H25D), C24A(H24C,H24D), C20A(H20C,H20D),
 C21A(H21C,H21D), C23A(H23C,H23D), C31A(H31C,H31D), C29A(H29C,H29D), C30A(H30C,
 H30D), C28A(H28C,H28D)
        6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C6(H6), C5(H5), C4(H4), C3(H3), C19(H19), C16(H16),
 C13(H13), C10(H10), C17(H17), C18(H18), C9(H9), C11(H11), C12(H12), C13A(H13A),
  C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C3A(H3A), C4A(H4A), C5A(H5A),
 C6A(H6A), C7A(H7A)
        6.c Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3), C3A(C4A,C5A,C6A,C7A,C2A)
;

#----------------------------------------------------------------------------#
#                   TWINNING				                                 #
#----------------------------------------------------------------------------#

_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               4
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9044 42317 11900 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.0522 43178 11417 nmt 0.9986 -0.0092 0.1142 0.0015 0.9953 0.0949 -0.0685
-0.0800 0.9908
3 0.0109 47954 6330 nmt -0.9893 0.1525 -0.1302 0.1055 0.9910 0.0394 0.0787
0.0198 -0.9926
4 0.0088 47538 6976 nmt 0.9081 -0.0182 0.5628 -0.0250 0.9919 0.1008 -0.3364
-0.0913 0.8912

_twin_special_details            
;
Component 2 rotated by 7.0987° 
around [-0.76 0.65 0.04] (reciprocal) or [-0.64 0.77 0.05] (direct)
Component 3 rotated by -174.2847° 
around [0.08 1.00 0.01] (reciprocal) or [0.05 1.00 0.02] (direct)
Component 4 rotated by 26.2662° 
around [-0.26 0.97 -0.02] (reciprocal) or [-0.19 0.98 -0.02] (direct)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Na Na 0.1353 0.1239 '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_
_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 0.47585(2) 0.77132(3) 0.33315(3) 0.0779(2) Uani 1 1 d . . . . .
Na1 Na 0.60220(6) 0.82023(8) 0.30252(8) 0.0902(4) Uani 1 1 d . . . . .
Na2 Na 0.41472(8) 0.78177(9) 0.50630(8) 0.1022(4) Uani 1 1 d . . . . .
O1 O 0.69899(15) 0.8468(2) 0.3577(2) 0.1419(12) Uani 1 1 d . U . . .
O2 O 0.4163(7) 0.6730(6) 0.5757(7) 0.115(3) Uani 0.472(10) 1 d . U P A 1
C14 C 0.39059(15) 0.8119(2) 0.35608(19) 0.0862(7) Uani 1 1 d . U . . .
O3 O 0.3790(7) 0.8520(9) 0.6163(9) 0.152(4) Uani 0.664(9) 1 d . U P A 1
C15 C 0.37649(18) 0.8897(2) 0.3683(2) 0.0989(8) Uani 1 1 d . U . . .
H15 H 0.40913 0.925971 0.357643 0.119 Uiso 1 1 calc R U . . .
C2 C 0.5759(3) 0.6460(3) 0.2875(6) 0.073(2) Uani 0.60(2) 1 d G U P B 1
C7 C 0.5748(3) 0.5847(3) 0.2334(6) 0.078(2) Uani 0.60(2) 1 d G . P B 1
H7 H 0.54143 0.580364 0.193844 0.093 Uiso 0.60(2) 1 calc R U P B 1
C6 C 0.6226(4) 0.5298(2) 0.2373(6) 0.096(2) Uani 0.60(2) 1 d G . P B 1
H6 H 0.621855 0.487891 0.20028 0.115 Uiso 0.60(2) 1 calc R U P B 1
C5 C 0.6715(4) 0.5362(3) 0.2952(7) 0.113(3) Uani 0.60(2) 1 d G U P B 1
H5 H 0.704124 0.498642 0.297809 0.136 Uiso 0.60(2) 1 calc R U P B 1
C4 C 0.6726(4) 0.5975(4) 0.3493(8) 0.117(3) Uani 0.60(2) 1 d G U P B 1
H4 H 0.705969 0.601867 0.388902 0.141 Uiso 0.60(2) 1 calc R U P B 1
C3 C 0.6248(4) 0.6524(3) 0.3455(7) 0.102(3) Uani 0.60(2) 1 d G U P B 1
H3 H 0.625544 0.694342 0.382467 0.123 Uiso 0.60(2) 1 calc R U P B 1
C19 C 0.3371(2) 0.7638(3) 0.3706(3) 0.1158(11) Uani 1 1 d . U . . .
H19 H 0.341484 0.710676 0.36114 0.139 Uiso 1 1 calc R U . . .
C8 C 0.5212(4) 0.8214(5) 0.4308(5) 0.0723(15) Uani 0.613(12) 1 d . U P A 1
C16 C 0.3165(2) 0.9166(3) 0.3955(3) 0.1337(13) Uani 1 1 d . U . . .
H16 H 0.309444 0.969602 0.402895 0.16 Uiso 1 1 calc R U . . .
C13 C 0.5314(4) 0.8997(5) 0.4382(4) 0.0853(16) Uani 0.613(12) 1 d . U P A 1
H13 H 0.515859 0.931447 0.39519 0.102 Uiso 0.613(12) 1 calc R U P A 1
C10 C 0.5748(12) 0.8105(10) 0.5691(10) 0.141(5) Uani 0.613(12) 1 d . U P A 1
H10 H 0.585585 0.780563 0.615934 0.169 Uiso 0.613(12) 1 calc R U P A 1
C17 C 0.2692(3) 0.8663(5) 0.4108(4) 0.168(2) Uani 1 1 d . U . . .
H17 H 0.229223 0.883964 0.430571 0.202 Uiso 1 1 calc R U . . .
C20 C 0.7203(6) 0.8723(7) 0.4346(7) 0.128(3) Uani 0.558(13) 1 d . U P C 1
H20A H 0.71655 0.832048 0.476927 0.154 Uiso 0.558(13) 1 calc R U P C 1
H20B H 0.696301 0.917884 0.452669 0.154 Uiso 0.558(13) 1 calc R U P C 1
C18 C 0.2782(3) 0.7913(5) 0.3983(4) 0.1569(19) Uani 1 1 d . U . . .
H18 H 0.244225 0.756746 0.408337 0.188 Uiso 1 1 calc R U . . .
C9 C 0.5469(3) 0.7790(6) 0.4980(4) 0.097(2) Uani 0.613(12) 1 d . U P A 1
H9 H 0.544922 0.725039 0.494501 0.116 Uiso 0.613(12) 1 calc R U P A 1
C24 C 0.4351(10) 0.6605(8) 0.6596(9) 0.162(5) Uani 0.472(10) 1 d . U P A 1
H24A H 0.445071 0.7096 0.686673 0.195 Uiso 0.472(10) 1 calc R U P A 1
H24B H 0.400011 0.635579 0.690256 0.195 Uiso 0.472(10) 1 calc R U P A 1
C11 C 0.5865(5) 0.8945(8) 0.5660(6) 0.148(4) Uani 0.613(12) 1 d . U P A 1
H11 H 0.610687 0.918831 0.608102 0.178 Uiso 0.613(12) 1 calc R U P A 1
C27 C 0.4324(9) 0.6067(8) 0.5298(10) 0.154(5) Uani 0.472(10) 1 d D U P A 1
H27A H 0.461498 0.619151 0.483836 0.185 Uiso 0.472(10) 1 calc R U P A 1
H27B H 0.393686 0.58147 0.507531 0.185 Uiso 0.472(10) 1 calc R U P A 1
C12 C 0.5628(4) 0.9344(7) 0.5039(5) 0.124(3) Uani 0.613(12) 1 d . U P A 1
H12 H 0.567233 0.988239 0.504169 0.149 Uiso 0.613(12) 1 calc R U P A 1
C22 C 0.8043(3) 0.8334(6) 0.3445(5) 0.197(3) Uani 1 1 d D U . . .
H22A H 0.820348 0.862286 0.296478 0.237 Uiso 0.558(13) 1 calc R U P C 1
H22B H 0.837957 0.797364 0.36235 0.237 Uiso 0.558(13) 1 calc R U P C 1
H22C H 0.840131 0.868624 0.333072 0.237 Uiso 0.442(13) 1 calc R U P C 2
H22D H 0.816581 0.781293 0.327748 0.237 Uiso 0.442(13) 1 calc R U P C 2
C21 C 0.7878(5) 0.8908(9) 0.4180(8) 0.186(4) Uani 0.558(13) 1 d D U P C 1
H21A H 0.815078 0.881143 0.466856 0.223 Uiso 0.558(13) 1 calc R U P C 1
H21B H 0.792783 0.944493 0.400646 0.223 Uiso 0.558(13) 1 calc R U P C 1
C28 C 0.3264(6) 0.8924(7) 0.6357(10) 0.194(5) Uani 0.664(9) 1 d . U P A 1
H28A H 0.306203 0.914005 0.585559 0.233 Uiso 0.664(9) 1 calc R U P A 1
H28B H 0.294747 0.85998 0.664247 0.233 Uiso 0.664(9) 1 calc R U P A 1
C23 C 0.7557(7) 0.7984(14) 0.3252(13) 0.201(6) Uani 0.558(13) 1 d . U P C 1
H23A H 0.755616 0.747208 0.350815 0.241 Uiso 0.558(13) 1 calc R U P C 1
H23B H 0.752802 0.792475 0.264696 0.241 Uiso 0.558(13) 1 calc R U P C 1
C29 C 0.3471(10) 0.9472(14) 0.6848(16) 0.238(8) Uani 0.664(9) 1 d . U P A 1
H29A H 0.32198 0.945974 0.736316 0.286 Uiso 0.664(9) 1 calc R U P A 1
H29B H 0.338955 0.996882 0.657868 0.286 Uiso 0.664(9) 1 calc R U P A 1
C26 C 0.4656(19) 0.5568(13) 0.5937(17) 0.280(16) Uani 0.472(10) 1 d D U P A 1
H26A H 0.502258 0.529245 0.569299 0.336 Uiso 0.472(10) 1 calc R U P A 1
H26B H 0.435548 0.519387 0.617586 0.336 Uiso 0.472(10) 1 calc R U P A 1
C25 C 0.4883(8) 0.6145(9) 0.6590(10) 0.190(6) Uani 0.472(10) 1 d D U P A 1
H25A H 0.496077 0.590242 0.713117 0.228 Uiso 0.472(10) 1 calc R U P A 1
H25B H 0.527054 0.642371 0.641371 0.228 Uiso 0.472(10) 1 calc R U P A 1
C30 C 0.4198(9) 0.9421(10) 0.7075(9) 0.225(5) Uani 0.664(9) 1 d . U P A 1
H30A H 0.446745 0.977455 0.675176 0.27 Uiso 0.664(9) 1 calc R U P A 1
H30B H 0.428348 0.948046 0.767138 0.27 Uiso 0.664(9) 1 calc R U P A 1
C31 C 0.4237(8) 0.8651(11) 0.6800(8) 0.228(6) Uani 0.664(9) 1 d . U P A 1
H31A H 0.467437 0.85456 0.659776 0.274 Uiso 0.664(9) 1 calc R U P A 1
H31B H 0.415015 0.830293 0.72656 0.274 Uiso 0.664(9) 1 calc R U P A 1
C8A C 0.5230(7) 0.7904(7) 0.4237(7) 0.068(2) Uani 0.387(12) 1 d . U P A 2
C13A C 0.5307(7) 0.8642(9) 0.4545(8) 0.089(3) Uani 0.387(12) 1 d . U P A 2
H13A H 0.51779 0.905758 0.420926 0.107 Uiso 0.387(12) 1 calc R U P A 2
C12A C 0.5566(8) 0.8799(11) 0.5325(9) 0.133(5) Uani 0.387(12) 1 d . U P A 2
H12A H 0.553501 0.930334 0.553298 0.16 Uiso 0.387(12) 1 calc R U P A 2
C11A C 0.583(2) 0.8325(17) 0.5742(14) 0.137(7) Uani 0.387(12) 1 d . U P A 2
H11A H 0.610816 0.84651 0.61751 0.165 Uiso 0.387(12) 1 calc R U P A 2
C10A C 0.5687(7) 0.7493(11) 0.5555(7) 0.126(4) Uani 0.387(12) 1 d . U P A 2
H10A H 0.576428 0.710744 0.595302 0.152 Uiso 0.387(12) 1 calc R U P A 2
C9A C 0.5441(6) 0.7315(7) 0.4777(6) 0.091(3) Uani 0.387(12) 1 d . U P A 2
H9A H 0.541453 0.679849 0.460723 0.109 Uiso 0.387(12) 1 calc R U P A 2
C27A C 0.3982(5) 0.5916(5) 0.4907(6) 0.116(2) Uani 0.528(10) 1 d . U P A 2
H27C H 0.431181 0.598654 0.447784 0.139 Uiso 0.528(10) 1 calc R U P A 2
H27D H 0.355763 0.588331 0.463708 0.139 Uiso 0.528(10) 1 calc R U P A 2
C26A C 0.4111(5) 0.5232(5) 0.5388(6) 0.138(3) Uani 0.528(10) 1 d D U P A 2
H26C H 0.432414 0.483561 0.505433 0.165 Uiso 0.528(10) 1 calc R U P A 2
H26D H 0.371575 0.502129 0.563083 0.165 Uiso 0.528(10) 1 calc R U P A 2
C25A C 0.4563(10) 0.5556(9) 0.6054(11) 0.191(7) Uani 0.528(10) 1 d D U P A 2
H25C H 0.460746 0.520657 0.652927 0.229 Uiso 0.528(10) 1 calc R U P A 2
H25D H 0.499058 0.567627 0.583082 0.229 Uiso 0.528(10) 1 calc R U P A 2
C24A C 0.4194(5) 0.6272(5) 0.6279(5) 0.108(3) Uani 0.528(10) 1 d D U P A 2
H24C H 0.382165 0.615337 0.663095 0.13 Uiso 0.528(10) 1 calc R U P A 2
H24D H 0.447121 0.664622 0.656548 0.13 Uiso 0.528(10) 1 calc R U P A 2
O0 O 0.3999(5) 0.6542(5) 0.5494(5) 0.096(2) Uani 0.528(10) 1 d . U P A 2
C20A C 0.7182(11) 0.8290(15) 0.4334(14) 0.180(5) Uani 0.442(13) 1 d . U P C 2
H20C H 0.705485 0.776075 0.446382 0.216 Uiso 0.442(13) 1 calc R U P C 2
H20D H 0.697432 0.863282 0.473694 0.216 Uiso 0.442(13) 1 calc R U P C 2
C21A C 0.7845(8) 0.8362(15) 0.4395(7) 0.192(5) Uani 0.442(13) 1 d D U P C 2
H21C H 0.80364 0.793522 0.47089 0.23 Uiso 0.442(13) 1 calc R U P C 2
H21D H 0.79694 0.885026 0.465445 0.23 Uiso 0.442(13) 1 calc R U P C 2
C23A C 0.7526(7) 0.8551(12) 0.3073(9) 0.150(4) Uani 0.442(13) 1 d . U P C 2
H23C H 0.746559 0.824451 0.256646 0.18 Uiso 0.442(13) 1 calc R U P C 2
H23D H 0.756846 0.909106 0.290884 0.18 Uiso 0.442(13) 1 calc R U P C 2
C31A C 0.3623(9) 0.8221(11) 0.6896(9) 0.133(5) Uani 0.336(9) 1 d . U P A 2
H31C H 0.395397 0.804703 0.729147 0.16 Uiso 0.336(9) 1 calc R U P A 2
H31D H 0.332162 0.779487 0.680382 0.16 Uiso 0.336(9) 1 calc R U P A 2
C29A C 0.3635(12) 0.956(2) 0.6999(16) 0.169(7) Uani 0.336(9) 1 d D U P A 2
H29C H 0.397363 0.96967 0.739998 0.203 Uiso 0.336(9) 1 calc R U P A 2
H29D H 0.333748 0.999064 0.692323 0.203 Uiso 0.336(9) 1 calc R U P A 2
C30A C 0.3293(11) 0.8836(14) 0.7235(15) 0.169(6) Uani 0.336(9) 1 d . U P A 2
H30C H 0.327932 0.878678 0.78426 0.203 Uiso 0.336(9) 1 calc R U P A 2
H30D H 0.284802 0.884591 0.702396 0.203 Uiso 0.336(9) 1 calc R U P A 2
C28A C 0.3912(16) 0.9280(14) 0.6181(14) 0.196(8) Uani 0.336(9) 1 d D U P A 2
H28C H 0.435668 0.946203 0.61158 0.235 Uiso 0.336(9) 1 calc R U P A 2
H28D H 0.365266 0.947239 0.571335 0.235 Uiso 0.336(9) 1 calc R U P A 2
O4 O 0.3895(14) 0.8393(16) 0.6204(16) 0.146(6) Uani 0.336(9) 1 d . U P A 2
C3A C 0.6357(4) 0.6527(5) 0.3126(7) 0.079(3) Uani 0.40(2) 1 d G U P B 2
H3A H 0.636553 0.692571 0.352125 0.094 Uiso 0.40(2) 1 calc R U P B 2
C4A C 0.6841(3) 0.5984(6) 0.3120(9) 0.092(3) Uani 0.40(2) 1 d G U P B 2
H4A H 0.717989 0.601206 0.351126 0.111 Uiso 0.40(2) 1 calc R U P B 2
C5A C 0.6829(4) 0.5400(4) 0.2543(12) 0.117(5) Uani 0.40(2) 1 d G . P B 2
H5A H 0.715985 0.502923 0.253849 0.14 Uiso 0.40(2) 1 calc R U P B 2
C6A C 0.6334(5) 0.5359(5) 0.1971(13) 0.113(4) Uani 0.40(2) 1 d G U P B 2
H6A H 0.632545 0.496004 0.157572 0.136 Uiso 0.40(2) 1 calc R U P B 2
C7A C 0.5850(4) 0.5902(5) 0.1977(10) 0.093(3) Uani 0.40(2) 1 d G . P B 2
H7A H 0.551108 0.587368 0.15857 0.112 Uiso 0.40(2) 1 calc R U P B 2
C2A C 0.5862(4) 0.6486(4) 0.2554(8) 0.071(2) Uani 0.40(2) 1 d G U P B 2
C1 C 0.5246(5) 0.7096(5) 0.2784(7) 0.0680(19) Uani 0.60(2) 1 d . U P B 1
C1D C 0.5378(6) 0.7039(7) 0.2532(9) 0.059(2) Uani 0.40(2) 1 d . U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Na1 2.8246(13) . ?
Ni1 Na1 2.8668(12) 2_655 ?
Ni1 Na2 3.0993(13) . ?
Ni1 C14 1.957(3) . ?
Ni1 C8 2.043(9) . ?
Ni1 C8A 1.798(10) . ?
Ni1 C1 2.111(11) 2_655 ?
Ni1 C1 1.737(11) . ?
Ni1 C1D 1.857(14) 2_655 ?
Ni1 C1D 2.187(14) . ?
Na1 O1 2.258(3) . ?
Na1 C14 2.584(3) 2_655 ?
Na1 C15 3.064(4) 2_655 ?
Na1 C8 2.690(9) . ?
Na1 C13 3.003(7) . ?
Na1 C8A 2.630(16) . ?
Na1 C13A 2.993(14) . ?
Na1 C3A 3.030(8) . ?
Na1 C1 2.561(10) . ?
Na1 C1D 2.572(13) . ?
Na2 O2 2.219(10) . ?
Na2 C14 2.544(3) . ?
Na2 O3 2.297(11) . ?
Na2 C15 3.039(3) . ?
Na2 C19 2.748(5) . ?
Na2 C8 2.641(10) . ?
Na2 C9 2.768(7) . ?
Na2 C8A 2.642(17) . ?
Na2 C13A 2.951(15) . ?
Na2 C9A 2.886(11) . ?
Na2 O0 2.368(9) . ?
Na2 O4 2.18(2) . ?
O1 C20 1.397(10) . ?
O1 C23 1.553(15) . ?
O1 C20A 1.33(2) . ?
O1 C23A 1.399(14) . ?
O2 C24 1.433(14) . ?
O2 C27 1.423(16) . ?
C14 C15 1.413(5) . ?
C14 C19 1.423(5) . ?
O3 C28 1.349(16) . ?
O3 C31 1.41(2) . ?
C15 H15 0.95 . ?
C15 C16 1.414(6) . ?
C2 C7 1.39 . ?
C2 C3 1.39 . ?
C2 C1 1.554(9) . ?
C7 H7 0.95 . ?
C7 C6 1.39 . ?
C6 H6 0.95 . ?
C6 C5 1.39 . ?
C5 H5 0.95 . ?
C5 C4 1.39 . ?
C4 H4 0.95 . ?
C4 C3 1.39 . ?
C3 H3 0.95 . ?
C19 H19 0.95 . ?
C19 C18 1.398(8) . ?
C8 C13 1.396(9) . ?
C8 C9 1.425(8) . ?
C16 H16 0.95 . ?
C16 C17 1.349(8) . ?
C13 H13 0.95 . ?
C13 C12 1.390(9) . ?
C10 H10 0.95 . ?
C10 C9 1.405(13) . ?
C10 C11 1.50(2) . ?
C17 H17 0.95 . ?
C17 C18 1.345(9) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 C21 1.473(15) . ?
C18 H18 0.95 . ?
C9 H9 0.95 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24 C25 1.37(2) . ?
C11 H11 0.95 . ?
C11 C12 1.324(14) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C26 1.522(10) . ?
C12 H12 0.95 . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22 H22C 0.99 . ?
C22 H22D 0.99 . ?
C22 C21 1.600(11) . ?
C22 C23 1.227(15) . ?
C22 C21A 1.600(11) . ?
C22 C23A 1.293(15) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C28 C29 1.32(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 C30 1.56(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C26 C25 1.541(7) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C31 1.43(2) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C8A C13A 1.399(13) . ?
C8A C9A 1.424(13) . ?
C13A H13A 0.95 . ?
C13A C12A 1.402(16) . ?
C12A H12A 0.95 . ?
C12A C11A 1.20(3) . ?
C11A H11A 0.95 . ?
C11A C10A 1.52(3) . ?
C10A H10A 0.95 . ?
C10A C9A 1.396(15) . ?
C9A H9A 0.95 . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?
C27A C26A 1.457(13) . ?
C27A O0 1.456(11) . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C26A C25A 1.541(7) . ?
C25A H25C 0.99 . ?
C25A H25D 0.99 . ?
C25A C24A 1.520(10) . ?
C24A H24C 0.99 . ?
C24A H24D 0.99 . ?
C24A O0 1.418(9) . ?
C20A H20C 0.99 . ?
C20A H20D 0.99 . ?
C20A C21A 1.40(2) . ?
C21A H21C 0.99 . ?
C21A H21D 0.99 . ?
C23A H23C 0.99 . ?
C23A H23D 0.99 . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C31A C30A 1.40(3) . ?
C31A O4 1.30(3) . ?
C29A H29C 0.99 . ?
C29A H29D 0.99 . ?
C29A C30A 1.51(4) . ?
C29A C28A 1.531(10) . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C28A H28C 0.99 . ?
C28A H28D 0.99 . ?
C28A O4 1.56(4) . ?
C3A H3A 0.95 . ?
C3A C4A 1.39 . ?
C3A C2A 1.39 . ?
C4A H4A 0.95 . ?
C4A C5A 1.39 . ?
C5A H5A 0.95 . ?
C5A C6A 1.39 . ?
C6A H6A 0.95 . ?
C6A C7A 1.39 . ?
C7A H7A 0.95 . ?
C7A C2A 1.39 . ?
C2A C1D 1.402(14) . ?
C1 C1 1.378(18) 2_655 ?
C1D C1D 1.59(3) 2_655 ?

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
Na1 Ni1 Na1 107.64(4) . 2_655 ?
Na1 Ni1 Na2 116.32(4) 2_655 . ?
Na1 Ni1 Na2 122.14(4) . . ?
C14 Ni1 Na1 61.41(9) . 2_655 ?
C14 Ni1 Na1 140.94(10) . . ?
C14 Ni1 Na2 54.96(9) . . ?
C14 Ni1 C8 96.7(3) . . ?
C14 Ni1 C1 110.5(3) . 2_655 ?
C14 Ni1 C1D 148.5(4) . . ?
C8 Ni1 Na1 136.7(2) . 2_655 ?
C8 Ni1 Na1 64.8(3) . . ?
C8 Ni1 Na2 57.5(3) . . ?
C8 Ni1 C1 152.5(4) . 2_655 ?
C8A Ni1 Na1 65.0(5) . . ?
C8A Ni1 Na2 58.3(5) . . ?
C8A Ni1 C14 105.9(5) . . ?
C8A Ni1 C1D 105.1(6) . . ?
C8A Ni1 C1D 144.9(6) . 2_655 ?
C1 Ni1 Na1 63.1(3) . . ?
C1 Ni1 Na1 90.3(3) 2_655 . ?
C1 Ni1 Na1 59.6(3) 2_655 2_655 ?
C1 Ni1 Na1 97.3(3) . 2_655 ?
C1 Ni1 Na2 138.4(4) . . ?
C1 Ni1 Na2 143.9(3) 2_655 . ?
C1 Ni1 C14 149.6(3) . . ?
C1 Ni1 C8 113.2(4) . . ?
C1 Ni1 C1 40.5(5) . 2_655 ?
C1 Ni1 C1D 45.9(3) . 2_655 ?
C1D Ni1 Na1 101.7(4) 2_655 . ?
C1D Ni1 Na1 60.2(3) . . ?
C1D Ni1 Na2 131.3(4) 2_655 . ?
C1D Ni1 Na2 144.9(4) . . ?
C1D Ni1 C14 103.8(4) 2_655 . ?
C1D Ni1 C1D 45.3(7) 2_655 . ?
Ni1 Na1 Ni1 60.97(3) . 2_655 ?
Ni1 Na1 C15 60.58(7) 2_655 2_655 ?
Ni1 Na1 C15 114.89(8) . 2_655 ?
Ni1 Na1 C13 114.97(15) 2_655 . ?
Ni1 Na1 C13 63.10(15) . . ?
Ni1 Na1 C13A 115.2(2) 2_655 . ?
Ni1 Na1 C13A 57.5(3) . . ?
Ni1 Na1 C3A 84.92(16) . . ?
Ni1 Na1 C3A 83.2(2) 2_655 . ?
O1 Na1 Ni1 146.12(11) . . ?
O1 Na1 Ni1 150.76(10) . 2_655 ?
O1 Na1 C14 110.53(13) . 2_655 ?
O1 Na1 C15 98.22(13) . 2_655 ?
O1 Na1 C8 104.9(2) . . ?
O1 Na1 C13 93.26(17) . . ?
O1 Na1 C8A 108.1(3) . . ?
O1 Na1 C13A 94.0(3) . . ?
O1 Na1 C3A 88.4(2) . . ?
O1 Na1 C1 141.6(2) . . ?
O1 Na1 C1D 138.9(3) . . ?
C14 Na1 Ni1 41.68(8) 2_655 2_655 ?
C14 Na1 Ni1 102.55(8) 2_655 . ?
C14 Na1 C15 27.32(10) 2_655 2_655 ?
C14 Na1 C8 144.26(19) 2_655 . ?
C14 Na1 C13 142.05(19) 2_655 . ?
C14 Na1 C8A 140.7(3) 2_655 . ?
C14 Na1 C13A 150.3(3) 2_655 . ?
C14 Na1 C3A 89.1(2) 2_655 . ?
C8 Na1 Ni1 103.83(18) . 2_655 ?
C8 Na1 Ni1 43.39(19) . . ?
C8 Na1 C15 142.40(18) . 2_655 ?
C8 Na1 C13 27.7(2) . . ?
C13 Na1 C15 123.6(2) . 2_655 ?
C8A Na1 Ni1 38.3(2) . . ?
C8A Na1 C13A 27.9(3) . . ?
C8A Na1 C3A 85.0(3) . . ?
C13A Na1 C3A 108.8(4) . . ?
C1 Na1 Ni1 37.2(2) . . ?
C1 Na1 Ni1 45.3(2) . 2_655 ?
C1 Na1 C14 81.0(3) . 2_655 ?
C1 Na1 C15 105.0(3) . 2_655 ?
C1 Na1 C8 74.0(3) . . ?
C1 Na1 C13 98.7(3) . . ?
C1D Na1 Ni1 47.5(3) . . ?
C1D Na1 C8A 75.2(4) . . ?
C1D Na1 C13A 101.5(4) . . ?
C1D Na1 C3A 50.6(4) . . ?
O2 Na2 C14 131.9(3) . . ?
O2 Na2 O3 94.1(5) . . ?
O2 Na2 C15 156.2(3) . . ?
O2 Na2 C19 108.4(3) . . ?
O2 Na2 C8 116.9(4) . . ?
O2 Na2 C9 89.8(4) . . ?
C14 Na2 C15 27.54(11) . . ?
C14 Na2 C19 30.88(10) . . ?
C14 Na2 C8 70.35(16) . . ?
C14 Na2 C9 98.65(15) . . ?
C14 Na2 C8A 70.6(2) . . ?
C14 Na2 C13A 77.6(2) . . ?
C14 Na2 C9A 95.2(2) . . ?
O3 Na2 C14 124.7(4) . . ?
O3 Na2 C15 98.8(4) . . ?
O3 Na2 C19 119.5(4) . . ?
O3 Na2 C8 119.8(5) . . ?
O3 Na2 C9 112.0(5) . . ?
C19 Na2 C15 47.82(12) . . ?
C19 Na2 C9 123.03(18) . . ?
C19 Na2 C13A 108.1(2) . . ?
C19 Na2 C9A 112.7(3) . . ?
C8 Na2 C15 73.30(16) . . ?
C8 Na2 C19 98.88(18) . . ?
C8 Na2 C9 30.43(17) . . ?
C9 Na2 C15 103.55(16) . . ?
C8A Na2 C15 79.2(2) . . ?
C8A Na2 C19 96.0(2) . . ?
C8A Na2 C13A 28.3(3) . . ?
C8A Na2 C9A 29.4(3) . . ?
C13A Na2 C15 72.4(3) . . ?
C9A Na2 C15 108.40(19) . . ?
C9A Na2 C13A 48.0(3) . . ?
O0 Na2 C14 117.0(2) . . ?
O0 Na2 C15 140.7(2) . . ?
O0 Na2 C19 92.9(2) . . ?
O0 Na2 C8A 108.5(4) . . ?
O0 Na2 C13A 131.1(4) . . ?
O0 Na2 C9A 83.3(4) . . ?
O4 Na2 C14 132.2(8) . . ?
O4 Na2 C15 105.9(9) . . ?
O4 Na2 C19 126.2(8) . . ?
O4 Na2 C8A 128.1(8) . . ?
O4 Na2 C13A 102.6(8) . . ?
O4 Na2 C9A 120.7(8) . . ?
O4 Na2 O0 98.9(9) . . ?
C20 O1 Na1 134.6(6) . . ?
C20 O1 C23 103.8(8) . . ?
C23 O1 Na1 115.9(6) . . ?
C20A O1 Na1 125.8(10) . . ?
C20A O1 C23A 109.1(11) . . ?
C23A O1 Na1 120.5(7) . . ?
C24 O2 Na2 128.1(8) . . ?
C27 O2 Na2 116.3(9) . . ?
C27 O2 C24 107.9(11) . . ?
Ni1 C14 Na1 76.91(12) . 2_655 ?
Ni1 C14 Na2 86.00(11) . . ?
Na2 C14 Na1 162.74(16) . 2_655 ?
C15 C14 Ni1 124.7(3) . . ?
C15 C14 Na1 95.6(2) . 2_655 ?
C15 C14 Na2 96.1(2) . . ?
C15 C14 C19 112.7(4) . . ?
C19 C14 Ni1 122.3(3) . . ?
C19 C14 Na1 104.4(3) . 2_655 ?
C19 C14 Na2 82.5(2) . . ?
C28 O3 Na2 137.1(13) . . ?
C28 O3 C31 106.3(11) . . ?
C31 O3 Na2 116.2(9) . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C16 123.6(4) . . ?
C16 C15 H15 118.2 . . ?
C7 C2 Na1 144.3(3) . . ?
C7 C2 C3 120 . . ?
C7 C2 C1 119.1(4) . . ?
C3 C2 Na1 74.9(2) . . ?
C3 C2 C1 120.8(4) . . ?
C1 C2 Na1 54.9(4) . . ?
C2 C7 H7 120 . . ?
C6 C7 C2 120 . . ?
C6 C7 H7 120 . . ?
C7 C6 H6 120 . . ?
C7 C6 C5 120 . . ?
C5 C6 H6 120 . . ?
C6 C5 H5 120 . . ?
C6 C5 C4 120 . . ?
C4 C5 H5 120 . . ?
C5 C4 H4 120 . . ?
C5 C4 C3 120 . . ?
C3 C4 H4 120 . . ?
C2 C3 H3 120 . . ?
C4 C3 C2 120 . . ?
C4 C3 H3 120 . . ?
Na2 C19 H19 100.7 . . ?
C14 C19 Na2 66.6(2) . . ?
C14 C19 H19 118.6 . . ?
C18 C19 Na2 102.7(4) . . ?
C18 C19 C14 122.8(5) . . ?
C18 C19 H19 118.6 . . ?
Ni1 C8 Na1 71.8(3) . . ?
Ni1 C8 Na2 81.8(3) . . ?
Na2 C8 Na1 153.2(4) . . ?
C13 C8 Ni1 124.1(5) . . ?
C13 C8 Na1 88.7(5) . . ?
C13 C8 Na2 110.4(6) . . ?
C13 C8 C9 113.1(7) . . ?
C9 C8 Ni1 122.7(6) . . ?
C9 C8 Na1 110.7(5) . . ?
C9 C8 Na2 79.7(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C8 C13 H13 117.6 . . ?
C12 C13 C8 124.7(8) . . ?
C12 C13 H13 117.6 . . ?
C9 C10 H10 122.3 . . ?
C9 C10 C11 115.3(11) . . ?
C11 C10 H10 122.3 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.7 . . ?
O1 C20 H20A 111.4 . . ?
O1 C20 H20B 111.4 . . ?
O1 C20 C21 102.1(9) . . ?
H20A C20 H20B 109.2 . . ?
C21 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.6 . . ?
C8 C9 H9 117.4 . . ?
C10 C9 C8 125.2(10) . . ?
C10 C9 H9 117.4 . . ?
O2 C24 H24A 110.2 . . ?
O2 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 O2 107.5(13) . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(9) . . ?
C12 C11 H11 120.4 . . ?
Na2 C27 H27A 76.2 . . ?
Na2 C27 H27B 107.4 . . ?
O2 C27 Na2 39.6(6) . . ?
O2 C27 H27A 111.2 . . ?
O2 C27 H27B 111.2 . . ?
O2 C27 C26 102.9(12) . . ?
H27A C27 H27B 109.1 . . ?
C26 C27 Na2 134.8(12) . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.7(9) . . ?
C11 C12 H12 119.1 . . ?
H22A C22 H22B 108.3 . . ?
H22C C22 H22D 109.1 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C23 C22 C21 109.0(9) . . ?
C21A C22 H22C 111.2 . . ?
C21A C22 H22D 111.2 . . ?
C23A C22 H22C 111.2 . . ?
C23A C22 H22D 111.2 . . ?
C23A C22 C21A 102.8(10) . . ?
C20 C21 C22 102.0(7) . . ?
C20 C21 H21A 111.4 . . ?
C20 C21 H21B 111.4 . . ?
C22 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
H21A C21 H21B 109.2 . . ?
O3 C28 H28A 110.8 . . ?
O3 C28 H28B 110.8 . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 O3 105.0(15) . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.8 . . ?
O1 C23 H23A 110.6 . . ?
O1 C23 H23B 110.6 . . ?
C22 C23 O1 105.7(12) . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C28 C29 C30 114.6(16) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C27 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C27 C26 C25 103.1(14) . . ?
H26A C26 H26B 109.1 . . ?
C25 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
C24 C25 C26 98.4(16) . . ?
C24 C25 H25A 112.1 . . ?
C24 C25 H25B 112.1 . . ?
C26 C25 H25A 112.1 . . ?
C26 C25 H25B 112.1 . . ?
H25A C25 H25B 109.7 . . ?
C29 C30 H30A 113.3 . . ?
C29 C30 H30B 113.3 . . ?
H30A C30 H30B 110.6 . . ?
C31 C30 C29 92.2(14) . . ?
C31 C30 H30A 113.3 . . ?
C31 C30 H30B 113.3 . . ?
O3 C31 C30 110.2(14) . . ?
O3 C31 H31A 109.6 . . ?
O3 C31 H31B 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
Ni1 C8A Na1 76.7(5) . . ?
Ni1 C8A Na2 86.3(6) . . ?
Na1 C8A Na2 159.3(4) . . ?
C13A C8A Ni1 121.8(8) . . ?
C13A C8A Na1 90.6(10) . . ?
C13A C8A Na2 88.2(10) . . ?
C13A C8A C9A 114.7(9) . . ?
C9A C8A Ni1 122.4(8) . . ?
C9A C8A Na1 114.3(9) . . ?
C9A C8A Na2 84.8(8) . . ?
C8A C13A H13A 118.3 . . ?
C8A C13A C12A 123.3(12) . . ?
C12A C13A H13A 118.3 . . ?
C13A C12A H12A 118.6 . . ?
C11A C12A C13A 122.9(16) . . ?
C11A C12A H12A 118.6 . . ?
C12A C11A H11A 121 . . ?
C12A C11A C10A 118.0(17) . . ?
C10A C11A H11A 121 . . ?
C11A C10A H10A 121.2 . . ?
C9A C10A C11A 117.7(12) . . ?
C9A C10A H10A 121.2 . . ?
Na2 C9A H9A 106.6 . . ?
C8A C9A Na2 65.8(8) . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A Na2 97.3(8) . . ?
C10A C9A C8A 120.4(11) . . ?
C10A C9A H9A 119.8 . . ?
H27C C27A H27D 108.8 . . ?
C26A C27A H27C 110.6 . . ?
C26A C27A H27D 110.6 . . ?
O0 C27A H27C 110.6 . . ?
O0 C27A H27D 110.6 . . ?
O0 C27A C26A 105.5(7) . . ?
C27A C26A H26C 111.7 . . ?
C27A C26A H26D 111.7 . . ?
C27A C26A C25A 100.5(9) . . ?
H26C C26A H26D 109.4 . . ?
C25A C26A H26C 111.7 . . ?
C25A C26A H26D 111.7 . . ?
C26A C25A H25C 111.9 . . ?
C26A C25A H25D 111.9 . . ?
H25C C25A H25D 109.6 . . ?
C24A C25A C26A 99.5(9) . . ?
C24A C25A H25C 111.9 . . ?
C24A C25A H25D 111.9 . . ?
C25A C24A H24C 111.4 . . ?
C25A C24A H24D 111.4 . . ?
H24C C24A H24D 109.3 . . ?
O0 C24A C25A 101.8(9) . . ?
O0 C24A H24C 111.4 . . ?
O0 C24A H24D 111.4 . . ?
C27A O0 Na2 121.6(6) . . ?
C24A O0 Na2 123.0(6) . . ?
C24A O0 C27A 110.0(8) . . ?
O1 C20A H20C 109.7 . . ?
O1 C20A H20D 109.7 . . ?
O1 C20A C21A 109.8(14) . . ?
H20C C20A H20D 108.2 . . ?
C21A C20A H20C 109.7 . . ?
C21A C20A H20D 109.7 . . ?
C22 C21A H21C 111.6 . . ?
C22 C21A H21D 111.6 . . ?
C20A C21A C22 101.0(12) . . ?
C20A C21A H21C 111.6 . . ?
C20A C21A H21D 111.6 . . ?
H21C C21A H21D 109.4 . . ?
O1 C23A H23C 109.3 . . ?
O1 C23A H23D 109.3 . . ?
C22 C23A O1 111.5(10) . . ?
C22 C23A H23C 109.3 . . ?
C22 C23A H23D 109.3 . . ?
H23C C23A H23D 108 . . ?
H31C C31A H31D 107.9 . . ?
C30A C31A H31C 109.1 . . ?
C30A C31A H31D 109.1 . . ?
O4 C31A H31C 109.1 . . ?
O4 C31A H31D 109.1 . . ?
O4 C31A C30A 112(2) . . ?
H29C C29A H29D 109.8 . . ?
C30A C29A H29C 112.2 . . ?
C30A C29A H29D 112.2 . . ?
C30A C29A C28A 97.7(19) . . ?
C28A C29A H29C 112.2 . . ?
C28A C29A H29D 112.2 . . ?
C31A C30A C29A 108.2(18) . . ?
C31A C30A H30C 110.1 . . ?
C31A C30A H30D 110.1 . . ?
C29A C30A H30C 110.1 . . ?
C29A C30A H30D 110.1 . . ?
H30C C30A H30D 108.4 . . ?
C29A C28A H28C 110.4 . . ?
C29A C28A H28D 110.4 . . ?
C29A C28A O4 107(2) . . ?
H28C C28A H28D 108.6 . . ?
O4 C28A H28C 110.4 . . ?
O4 C28A H28D 110.4 . . ?
C31A O4 Na2 138(2) . . ?
C31A O4 C28A 105.3(18) . . ?
C28A O4 Na2 116.0(18) . . ?
Na1 C3A H3A 47.4 . . ?
C4A C3A Na1 146.5(4) . . ?
C4A C3A H3A 120 . . ?
C4A C3A C2A 120 . . ?
C2A C3A Na1 80.9(3) . . ?
C2A C3A H3A 120 . . ?
C3A C4A H4A 120 . . ?
C3A C4A C5A 120 . . ?
C5A C4A H4A 120 . . ?
C4A C5A H5A 120 . . ?
C4A C5A C6A 120 . . ?
C6A C5A H5A 120 . . ?
C5A C6A H6A 120 . . ?
C7A C6A C5A 120 . . ?
C7A C6A H6A 120 . . ?
C6A C7A H7A 120 . . ?
C2A C7A C6A 120 . . ?
C2A C7A H7A 120 . . ?
C3A C2A Na1 73.0(3) . . ?
C3A C2A C1D 121.1(7) . . ?
C7A C2A Na1 151.3(3) . . ?
C7A C2A C3A 120 . . ?
C7A C2A C1D 118.9(7) . . ?
C1D C2A Na1 54.2(6) . . ?
Ni1 C1 Ni1 96.8(4) . 2_655 ?
Ni1 C1 Na1 79.7(3) . . ?
Ni1 C1 Na1 75.0(3) 2_655 . ?
C2 C1 Ni1 143.7(6) . . ?
C2 C1 Ni1 116.8(5) . 2_655 ?
C2 C1 Na1 95.4(5) . . ?
C1 C1 Ni1 84.5(8) 2_655 . ?
C1 C1 Ni1 55.0(7) 2_655 2_655 ?
C1 C1 Na1 125.0(5) 2_655 . ?
C1 C1 C2 125.2(6) 2_655 . ?
Ni1 C1D Ni1 90.8(5) 2_655 . ?
Ni1 C1D Na1 78.9(5) 2_655 . ?
Ni1 C1D Na1 72.3(4) . . ?
C2A C1D Ni1 142.1(8) . . ?
C2A C1D Na1 99.6(7) . . ?
C2A C1D C1D 136.1(6) . 2_655 ?
C1D C1D Ni1 56.3(7) 2_655 . ?
C1D C1D Na1 122.8(5) 2_655 . ?

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 C14 C15 C16 -171.3(3) . . . . ?
Ni1 C14 C19 Na2 80.4(2) . . . . ?
Ni1 C14 C19 C18 170.8(4) . . . . ?
Ni1 C8 C13 C12 -179.4(7) . . . . ?
Ni1 C8 C9 C10 -175.7(14) . . . . ?
Ni1 C8A C13A C12A 167.5(12) . . . . ?
Ni1 C8A C9A Na2 -82.3(11) . . . . ?
Ni1 C8A C9A C10A -166.4(11) . . . . ?
Na1 Ni1 C8A Na1 -80.7(11) 2_655 . . . ?
Na1 Ni1 C8A Na2 168.0(4) . . . . ?
Na1 Ni1 C8A Na2 87.2(10) 2_655 . . . ?
Na1 Ni1 C8A C13A 2(2) 2_655 . . . ?
Na1 Ni1 C8A C13A 82.4(14) . . . . ?
Na1 Ni1 C8A C9A -110.5(13) . . . . ?
Na1 Ni1 C8A C9A 168.7(6) 2_655 . . . ?
Na1 Ni1 C1 Ni1 -73.4(3) . . . 2_655 ?
Na1 Ni1 C1 Ni1 32.7(3) 2_655 . . 2_655 ?
Na1 Ni1 C1 Na1 106.11(16) 2_655 . . . ?
Na1 Ni1 C1 C2 85.0(11) . . . . ?
Na1 Ni1 C1 C2 -168.9(11) 2_655 . . . ?
Na1 Ni1 C1 C1 -21.0(7) 2_655 . . 2_655 ?
Na1 Ni1 C1 C1 -127.1(7) . . . 2_655 ?
Na1 O1 C20 C21 -168.9(7) . . . . ?
Na1 O1 C23 C22 162.4(13) . . . . ?
Na1 O1 C20A C21A 164.9(12) . . . . ?
Na1 O1 C23A C22 -148.7(11) . . . . ?
Na1 C14 C15 C16 110.8(4) 2_655 . . . ?
Na1 C14 C19 Na2 163.89(19) 2_655 . . . ?
Na1 C14 C19 C18 -105.8(5) 2_655 . . . ?
Na1 C2 C7 C6 106.7(4) . . . . ?
Na1 C2 C3 C4 -144.6(3) . . . . ?
Na1 C2 C1 Ni1 -79.9(10) . . . . ?
Na1 C2 C1 Ni1 75.9(5) . . . 2_655 ?
Na1 C2 C1 C1 140.5(15) . . . 2_655 ?
Na1 C8 C13 C12 -112.5(8) . . . . ?
Na1 C8 C9 C10 103.2(15) . . . . ?
Na1 C8A C13A C12A -117.7(15) . . . . ?
Na1 C8A C9A Na2 -171.6(6) . . . . ?
Na1 C8A C9A C10A 104.3(11) . . . . ?
Na1 C3A C4A C5A -122.9(6) . . . . ?
Na1 C3A C2A C7A 152.0(3) . . . . ?
Na1 C3A C2A C1D -26.0(7) . . . . ?
Na1 C2A C1D Ni1 -73.5(12) . . . . ?
Na1 C2A C1D Ni1 83.0(9) . . . 2_655 ?
Na1 C2A C1D C1D -165(2) . . . 2_655 ?
Na2 Ni1 C8A Na1 -168.0(4) . . . . ?
Na2 Ni1 C8A C13A -85.6(15) . . . . ?
Na2 Ni1 C8A C9A 81.5(12) . . . . ?
Na2 Ni1 C1 Ni1 177.53(8) . . . 2_655 ?
Na2 Ni1 C1 Na1 -109.1(4) . . . . ?
Na2 Ni1 C1 C2 -24.1(14) . . . . ?
Na2 Ni1 C1 C1 123.8(6) . . . 2_655 ?
Na2 O2 C24 C25 -115.8(13) . . . . ?
Na2 O2 C27 C26 148.9(19) . . . . ?
Na2 C14 C15 C16 -81.9(4) . . . . ?
Na2 C14 C19 C18 90.4(5) . . . . ?
Na2 O3 C28 C29 -149(2) . . . . ?
Na2 O3 C31 C30 137.3(12) . . . . ?
Na2 C19 C18 C17 71.7(7) . . . . ?
Na2 C8 C13 C12 86.7(9) . . . . ?
Na2 C8 C9 C10 -102.5(15) . . . . ?
Na2 C27 C26 C25 5(4) . . . . ?
Na2 C8A C13A C12A 83.0(15) . . . . ?
Na2 C8A C9A C10A -84.1(12) . . . . ?
O1 C20 C21 C22 -28.3(11) . . . . ?
O1 C20A C21A C22 -19(2) . . . . ?
O2 C24 C25 C26 -44(2) . . . . ?
O2 C27 C26 C25 -23(3) . . . . ?
C14 Ni1 C8A Na1 -139.30(18) . . . . ?
C14 Ni1 C8A Na2 28.7(3) . . . . ?
C14 Ni1 C8A C13A -56.9(15) . . . . ?
C14 Ni1 C8A C9A 110.2(12) . . . . ?
C14 Ni1 C1 Ni1 75.5(8) . . . 2_655 ?
C14 Ni1 C1 Na1 148.9(5) . . . . ?
C14 Ni1 C1 C2 -126.1(9) . . . . ?
C14 Ni1 C1 C1 21.8(12) . . . 2_655 ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C14 C19 C18 C17 1.5(10) . . . . ?
O3 C28 C29 C30 -5(3) . . . . ?
C15 C14 C19 Na2 -93.6(3) . . . . ?
C15 C14 C19 C18 -3.2(6) . . . . ?
C15 C16 C17 C18 -1.8(10) . . . . ?
C2 C7 C6 C5 0 . . . . ?
C7 C2 C3 C4 0 . . . . ?
C7 C2 C1 Ni1 142.0(9) . . . . ?
C7 C2 C1 Ni1 -62.2(7) . . . 2_655 ?
C7 C2 C1 Na1 -138.1(4) . . . . ?
C7 C2 C1 C1 2.3(14) . . . 2_655 ?
C7 C6 C5 C4 0 . . . . ?
C6 C5 C4 C3 0 . . . . ?
C5 C4 C3 C2 0 . . . . ?
C3 C2 C7 C6 0 . . . . ?
C3 C2 C1 Ni1 113.7(5) . . . 2_655 ?
C3 C2 C1 Ni1 -42.1(13) . . . . ?
C3 C2 C1 Na1 37.8(5) . . . . ?
C3 C2 C1 C1 178.3(11) . . . 2_655 ?
C19 C14 C15 C16 2.6(5) . . . . ?
C8 Ni1 C1 Ni1 -115.8(4) . . . 2_655 ?
C8 Ni1 C1 Na1 -42.5(4) . . . . ?
C8 Ni1 C1 C2 42.5(12) . . . . ?
C8 Ni1 C1 C1 -169.6(6) . . . 2_655 ?
C8 C13 C12 C11 0.6(14) . . . . ?
C16 C17 C18 C19 1.2(12) . . . . ?
C13 C8 C9 C10 5.4(18) . . . . ?
C10 C11 C12 C13 -5.0(18) . . . . ?
C20 O1 C23 C22 -40.2(19) . . . . ?
C9 C8 C13 C12 -0.5(13) . . . . ?
C9 C10 C11 C12 9(3) . . . . ?
C24 O2 C27 Na2 -152.0(17) . . . . ?
C24 O2 C27 C26 -3(2) . . . . ?
C11 C10 C9 C8 -10(3) . . . . ?
C27 O2 C24 C25 31.9(19) . . . . ?
C27 C26 C25 C24 41(3) . . . . ?
C21 C22 C23 O1 20.4(19) . . . . ?
C28 O3 C31 C30 -37(2) . . . . ?
C28 C29 C30 C31 -16(3) . . . . ?
C23 O1 C20 C21 40.3(13) . . . . ?
C23 C22 C21 C20 3.6(17) . . . . ?
C29 C30 C31 O3 29.5(19) . . . . ?
C31 O3 C28 C29 24(2) . . . . ?
C8A C13A C12A C11A 11(4) . . . . ?
C13A C8A C9A Na2 85.6(14) . . . . ?
C13A C8A C9A C10A 2(2) . . . . ?
C13A C12A C11A C10A -20(5) . . . . ?
C12A C11A C10A C9A 20(4) . . . . ?
C11A C10A C9A Na2 -76(2) . . . . ?
C11A C10A C9A C8A -10(3) . . . . ?
C9A C8A C13A C12A 0(2) . . . . ?
C27A C26A C25A C24A 45.8(14) . . . . ?
C26A C27A O0 Na2 160.5(7) . . . . ?
C26A C27A O0 C24A 5.9(12) . . . . ?
C26A C25A C24A O0 -42.3(15) . . . . ?
C25A C24A O0 Na2 -130.5(11) . . . . ?
C25A C24A O0 C27A 23.8(14) . . . . ?
O0 C27A C26A C25A -32.3(12) . . . . ?
C20A O1 C23A C22 9(2) . . . . ?
C21A C22 C23A O1 -19.6(18) . . . . ?
C23A O1 C20A C21A 9(2) . . . . ?
C23A C22 C21A C20A 23.6(19) . . . . ?
C29A C28A O4 Na2 172.6(19) . . . . ?
C29A C28A O4 C31A 3(3) . . . . ?
C30A C31A O4 Na2 -149(3) . . . . ?
C30A C31A O4 C28A 17(3) . . . . ?
C30A C29A C28A O4 -19(3) . . . . ?
C28A C29A C30A C31A 29(3) . . . . ?
O4 C31A C30A C29A -32(3) . . . . ?
C3A C4A C5A C6A 0 . . . . ?
C3A C2A C1D Ni1 -42.3(17) . . . . ?
C3A C2A C1D Ni1 114.2(8) . . . 2_655 ?
C3A C2A C1D Na1 31.2(7) . . . . ?
C3A C2A C1D C1D -134.0(18) . . . 2_655 ?
C4A C3A C2A Na1 -152.0(3) . . . . ?
C4A C3A C2A C7A 0 . . . . ?
C4A C3A C2A C1D -178.1(8) . . . . ?
C4A C5A C6A C7A 0 . . . . ?
C5A C6A C7A C2A 0 . . . . ?
C6A C7A C2A Na1 110.7(7) . . . . ?
C6A C7A C2A C3A 0 . . . . ?
C6A C7A C2A C1D 178.1(8) . . . . ?
C7A C2A C1D Ni1 139.6(11) . . . . ?
C7A C2A C1D Ni1 -63.9(12) . . . 2_655 ?
C7A C2A C1D Na1 -146.9(4) . . . . ?
C7A C2A C1D C1D 48(2) . . . 2_655 ?
C2A C3A C4A C5A 0 . . . . ?
C1 Ni1 C1 Ni1 53.7(6) 2_655 . . 2_655 ?
C1 Ni1 C1 Na1 127.1(7) 2_655 . . . ?
C1 Ni1 C1 C2 -147.9(14) 2_655 . . . ?
C1 C2 C7 C6 176.0(6) . . . . ?
C1 C2 C3 C4 -175.9(6) . . . . ?
C1D Ni1 C8A Na1 46.0(5) . . . . ?
C1D Ni1 C8A Na1 74.0(10) 2_655 . . . ?
C1D Ni1 C8A Na2 -146.1(4) . . . . ?
C1D Ni1 C8A Na2 -118.1(10) 2_655 . . . ?
C1D Ni1 C8A C13A 156.3(12) 2_655 . . . ?
C1D Ni1 C8A C13A 128.3(14) . . . . ?
C1D Ni1 C8A C9A -64.6(14) . . . . ?
C1D Ni1 C8A C9A -37(2) 2_655 . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH076_AMB-840
_database_code_depnum_ccdc_archive 'CCDC 2221339'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 Li2 Ni O4'
_chemical_formula_sum            'C42 H50 Li2 Ni O4'
_chemical_formula_weight         691.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H34Li2Ni1O2
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 0.0000 0.0000 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.49117(5)
_cell_length_b                   19.31164(7)
_cell_length_c                   24.55861(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7346.96(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53769
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      79.8310
_cell_measurement_theta_min      3.3370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -13 -1 0.1811
-10 2 2 0.2305
-8 -2 -9 0.1932
0 7 -13 0.1817
4 9 -9 0.2167
6 5 -12 0.1932
-7 -8 -4 0.2191
5 10 5 0.2213
10 0 0 0.2139
-5 11 0 0.2065
1 -11 8 0.1846
7 -6 9 0.1966
2 2 15 0.1079
-3 -3 -15 0.1559
0 -10 -9 0.1677
9 -3 -7 0.2022
-7 -7 7 0.2545
-2 2 16 0.0928
2 -2 -16 0.0928
2 -4 15 0.1461
8 -8 0 0.1800
-4 7 -12 0.1977

_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.186
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
0.0000 -13.0000 -1.0000 0.7519 -0.3144 0.6442
-10.0000 2.0000 2.0000 -0.6854 0.3092 0.6820
-8.0000 -2.0000 -9.0000 -0.5247 -0.4599 0.6999
0.0000 7.0000 -13.0000 -0.6471 -0.6442 -0.3784
4.0000 9.0000 -9.0000 -0.4529 -0.4247 -0.7793
6.0000 5.0000 -12.0000 -0.1491 -0.7132 -0.7427
-7.0000 -8.0000 -4.0000 -0.0197 -0.2919 0.9322
5.0000 10.0000 5.0000 -0.2014 0.4211 -0.8740
10.0000 0.0000 0.0000 0.6027 -0.1499 -0.7768
-5.0000 11.0000 -0.0000 -0.9527 0.2901 -0.1586
1.0000 -11.0000 8.0000 0.8548 0.2505 0.4880
7.0000 -6.0000 9.0000 0.9382 0.3185 -0.2244
2.0000 2.0000 15.0000 0.2704 0.9104 -0.2198
-3.0000 -3.0000 -15.0000 -0.2715 -0.9150 0.3472
0.0000 -10.0000 -9.0000 0.4312 -0.7364 0.4763
9.0000 -3.0000 -7.0000 0.5949 -0.6142 -0.5662
-7.0000 -7.0000 7.0000 0.1178 0.3886 0.9082
-2.0000 2.0000 16.0000 0.0472 1.0305 0.0932
2.0000 -2.0000 -16.0000 -0.0472 -1.0305 -0.0932
2.0000 -4.0000 15.0000 0.6257 0.7930 0.0786
8.0000 -8.0000 0.0000 0.9559 -0.2764 -0.2236
-4.0000 7.0000 -12.0000 -0.8702 -0.5241 -0.0654

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         3.600
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -20.00   0.50    0.25    --  -23.00 140.00 102.00  118
  2  ω    -72.00 -14.00   0.50    0.25    --  -23.00 129.00 -70.00  116
  3  ω    -70.00 -12.00   0.50    0.25    --  -23.00 125.00-120.00  116
  4  ω    -70.00 -12.00   0.50    0.25    --  -23.00 125.00  60.00  116
  5  ω    -70.00 -12.00   0.50    0.25    --  -23.00 125.00  30.00  116
  6  ω    -26.00  23.00   0.50    0.25    --   47.92 -19.00 -60.00   98
  7  ω    -26.00  23.00   0.50    0.25    --   47.92 -19.00  30.00   98
  8  ω    -25.00  40.00   0.50    0.25    --   47.92 -38.00-180.00  130
  9  ω    101.00 177.00   0.50    1.00    --  113.25  45.00 -30.00  152
 10  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00 -90.00   52
 11  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00 -60.00   52
 12  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00 150.00   52
 13  ω    101.00 177.00   0.50    1.00    --  113.25  30.00-150.00  152
 14  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00   0.00   52
 15  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00  90.00   52
 16  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00  30.00   52
 17  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00 120.00   52
 18  ω    100.00 177.00   0.50    1.00    --  113.25  15.00   0.00  154
 19  ω     42.00 102.00   0.50    1.00    --  113.25 -77.00 120.00  120
 20  ω     42.00  68.00   0.50    1.00    --  113.25 -61.00 -30.00   52
 21  ω     42.00 102.00   0.50    1.00    --  113.25 -77.00  90.00  120
 22  ω     97.00 177.00   0.50    1.00    --  113.25  61.00 120.00  160
 23  ω    101.00 177.00   0.50    1.00    --  113.25  45.00 -90.00  152
 24  ω    100.00 177.00   0.50    1.00    --  113.25  15.00 -90.00  154
 25  ω     42.00 106.00   0.50    1.00    --  113.25 -94.00  60.00  128
 26  ω     42.00 106.00   0.50    1.00    --  113.25 -94.00  90.00  128
 27  ω     42.00 102.00   0.50    1.00    --  113.25 -77.00 -90.00  120
 28  ω    101.00 177.00   0.50    1.00    --  113.25  45.00-180.00  152
 29  ω     25.00  68.00   0.50    0.25    --   47.92  77.00 -60.00   86
 30  ω     33.00 120.00   0.50    0.25    --   47.92  57.00  90.00  174
;
_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      0.0602698000
_diffrn_orient_matrix_UB_12      -0.0592178000
_diffrn_orient_matrix_UB_13      0.0178872000
_diffrn_orient_matrix_UB_21      -0.0149929000
_diffrn_orient_matrix_UB_22      0.0195603000
_diffrn_orient_matrix_UB_23      0.0600849000
_diffrn_orient_matrix_UB_31      -0.0776761000
_diffrn_orient_matrix_UB_32      -0.0497296000
_diffrn_orient_matrix_UB_33      0.0023327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7241
_reflns_number_total             7508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+4.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C42(H42A,H42B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.39448(2) 0.11855(2) 0.65804(2) 0.02563(9) Uani 1 1 d . . . . .
O3 O 0.60229(8) 0.08212(6) 0.65383(5) 0.0407(3) Uani 1 1 d . . . . .
C15 C 0.37455(9) 0.09589(8) 0.77059(6) 0.0281(3) Uani 1 1 d . . . . .
C9 C 0.44408(10) 0.18349(8) 0.53946(6) 0.0324(3) Uani 1 1 d . . . . .
C26 C 0.42946(9) 0.18691(7) 0.71100(6) 0.0262(3) Uani 1 1 d . . . . .
C16 C 0.40974(9) 0.16691(8) 0.76559(6) 0.0279(3) Uani 1 1 d . . . . .
C19 C 0.31461(11) -0.03979(9) 0.77205(7) 0.0387(4) Uani 1 1 d . . . . .
C21 C 0.36114(9) 0.06227(8) 0.71954(6) 0.0278(3) Uani 1 1 d . . . . .
C20 C 0.33154(10) -0.00662(8) 0.72262(7) 0.0329(3) Uani 1 1 d . . . . .
C17 C 0.35656(10) 0.06303(9) 0.81975(6) 0.0348(3) Uani 1 1 d . . . . .
C3 C 0.31182(10) 0.04038(8) 0.55338(6) 0.0311(3) Uani 1 1 d . . . . .
C22 C 0.42039(11) 0.21243(9) 0.80911(7) 0.0363(3) Uani 1 1 d . . . . .
C1 C 0.36191(10) 0.08565(8) 0.58910(6) 0.0298(3) Uani 1 1 d . . . . .
C35 C 0.60454(17) 0.03236(11) 0.61074(9) 0.0554(5) Uani 1 1 d . . . . .
C25 C 0.45840(10) 0.25549(8) 0.70476(6) 0.0308(3) Uani 1 1 d . . . . .
C10 C 0.43980(13) 0.25592(9) 0.54126(8) 0.0422(4) Uani 1 1 d . . . . .
C2 C 0.41076(10) 0.14155(8) 0.58434(6) 0.0301(3) Uani 1 1 d . . . . .
C4 C 0.31709(12) -0.03177(9) 0.55753(7) 0.0406(4) Uani 1 1 d . . . . .
C39 C 0.64214(12) 0.30345(9) 0.62112(8) 0.0411(4) Uani 1 1 d . . . . .
C23 C 0.45040(12) 0.27928(9) 0.80064(7) 0.0412(4) Uani 1 1 d . . . . .
C18 C 0.32636(11) -0.00490(9) 0.82052(7) 0.0396(4) Uani 1 1 d . . . . .
C37 C 0.57411(15) -0.02891(10) 0.69130(10) 0.0525(5) Uani 1 1 d . . . . .
C8 C 0.25336(12) 0.06738(10) 0.51568(7) 0.0414(4) Uani 1 1 d . . . . .
C14 C 0.48317(13) 0.15353(10) 0.49403(7) 0.0430(4) Uani 1 1 d . . . . .
C24 C 0.46938(11) 0.30103(8) 0.74840(7) 0.0376(4) Uani 1 1 d . . . . .
C27 C 0.07537(12) 0.05740(10) 0.61830(9) 0.0444(4) Uani 1 1 d . . . . .
C7 C 0.20174(13) 0.02429(12) 0.48413(7) 0.0500(5) Uani 1 1 d . . . . .
C12 C 0.51192(15) 0.26502(12) 0.45478(9) 0.0581(6) Uani 1 1 d . . . . .
C5 C 0.26630(14) -0.07449(10) 0.52506(8) 0.0499(5) Uani 1 1 d . . . . .
C28 C 0.02760(13) -0.00301(11) 0.59376(9) 0.0465(4) Uani 1 1 d . . . . .
C41 C 0.75645(16) 0.25520(12) 0.57122(11) 0.0587(5) Uani 1 1 d . . . . .
C30 C 0.13267(14) -0.04601(10) 0.65456(9) 0.0481(4) Uani 1 1 d . . . . .
C11 C 0.47283(15) 0.29599(10) 0.49913(9) 0.0537(5) Uani 1 1 d . . . . .
C13 C 0.51704(15) 0.19387(12) 0.45239(8) 0.0563(5) Uani 1 1 d . . . . .
C34 C 0.21874(18) 0.23532(12) 0.63673(10) 0.0656(6) Uani 1 1 d . . . . .
H34A H 0.187360 0.237298 0.601651 0.079 Uiso 1 1 calc R U . . .
H34B H 0.281442 0.233068 0.629153 0.079 Uiso 1 1 calc R U . . .
C29 C 0.04261(14) -0.05970(11) 0.63537(11) 0.0565(5) Uani 1 1 d . . . . .
C6 C 0.20861(13) -0.04674(11) 0.48857(7) 0.0504(5) Uani 1 1 d . . . . .
C40 C 0.73721(12) 0.31380(10) 0.60981(9) 0.0473(4) Uani 1 1 d . . . . .
C32 C 0.20584(16) 0.27077(11) 0.72681(10) 0.0557(5) Uani 1 1 d . . . . .
C36 C 0.5562(2) -0.02828(12) 0.63178(11) 0.0720(7) Uani 1 1 d . . . . .
H36A H 0.576769 -0.071549 0.614470 0.086 Uiso 1 1 calc R U . . .
H36B H 0.493640 -0.023189 0.624721 0.086 Uiso 1 1 calc R U . . .
C31 C 0.17442(15) 0.19750(11) 0.72338(10) 0.0556(5) Uani 1 1 d . . . . .
C42 C 0.70028(17) 0.19779(11) 0.59217(13) 0.0753(8) Uani 1 1 d . . . . .
H42A H 0.678264 0.169494 0.561560 0.090 Uiso 1 1 calc R U . . .
H42B H 0.733536 0.167376 0.616935 0.090 Uiso 1 1 calc R U . . .
C33 C 0.1985(2) 0.29625(13) 0.67004(12) 0.0715(7) Uani 1 1 d . . . . .
Li2 Li 0.53862(17) 0.16803(14) 0.64609(12) 0.0351(6) Uani 1 1 d . . . . .
Li1 Li 0.24514(18) 0.08419(15) 0.66156(13) 0.0399(6) Uani 1 1 d . . . . .
O1 O 0.14527(7) 0.02780(6) 0.64918(5) 0.0381(3) Uani 1 1 d . . . . .
O4 O 0.62984(7) 0.22964(6) 0.62090(5) 0.0385(3) Uani 1 1 d . . . . .
O2 O 0.19143(8) 0.17519(7) 0.66819(7) 0.0533(4) Uani 1 1 d . . . . .
C38 C 0.60032(13) 0.04479(9) 0.70469(8) 0.0423(4) Uani 1 1 d . . . . .
H25 H 0.4704(12) 0.2731(9) 0.6695(7) 0.029(4) Uiso 1 1 d . . . . .
H24 H 0.4887(13) 0.3448(10) 0.7420(8) 0.040(5) Uiso 1 1 d . . . . .
H17 H 0.3644(13) 0.0867(11) 0.8519(8) 0.040(5) Uiso 1 1 d . . . . .
H20 H 0.3222(12) -0.0318(10) 0.6880(8) 0.034(5) Uiso 1 1 d . . . . .
H18 H 0.3139(14) -0.0281(11) 0.8541(9) 0.051(6) Uiso 1 1 d . . . . .
H38A H 0.5594(14) 0.0678(11) 0.7276(8) 0.049(6) Uiso 1 1 d . . . . .
H22 H 0.4065(14) 0.1993(12) 0.8460(9) 0.049(6) Uiso 1 1 d . . . . .
H4 H 0.3580(14) -0.0507(11) 0.5826(9) 0.048(6) Uiso 1 1 d . . . . .
H38B H 0.6588(15) 0.0452(11) 0.7200(9) 0.049(6) Uiso 1 1 d . . . . .
H27A H 0.0392(17) 0.0842(13) 0.6422(10) 0.062(7) Uiso 1 1 d . . . . .
H27B H 0.0975(14) 0.0887(12) 0.5915(10) 0.055(6) Uiso 1 1 d . . . . .
H23 H 0.4565(14) 0.3114(11) 0.8294(9) 0.051(6) Uiso 1 1 d . . . . .
H10 H 0.4149(14) 0.2755(11) 0.5702(9) 0.044(5) Uiso 1 1 d . . . . .
H39A H 0.6253(13) 0.3207(11) 0.6573(8) 0.042(5) Uiso 1 1 d . . . . .
H19 H 0.2939(14) -0.0887(11) 0.7729(8) 0.050(6) Uiso 1 1 d . . . . .
H30A H 0.1461(15) -0.0593(12) 0.6934(10) 0.058(6) Uiso 1 1 d . . . . .
H39B H 0.6038(16) 0.3238(13) 0.5899(11) 0.069(7) Uiso 1 1 d . . . . .
H30B H 0.1788(17) -0.0730(14) 0.6291(10) 0.073(8) Uiso 1 1 d . . . . .
H28A H 0.0510(15) -0.0132(12) 0.5619(10) 0.053(6) Uiso 1 1 d . . . . .
H31A H 0.1103(16) 0.1957(13) 0.7297(10) 0.065(7) Uiso 1 1 d . . . . .
H7 H 0.1613(17) 0.0440(13) 0.4591(11) 0.070(7) Uiso 1 1 d . . . . .
H6 H 0.1734(15) -0.0767(12) 0.4660(9) 0.058(6) Uiso 1 1 d . . . . .
H14 H 0.4851(15) 0.1043(12) 0.4908(9) 0.058(6) Uiso 1 1 d . . . . .
H32A H 0.2636(18) 0.2756(12) 0.7398(10) 0.068(7) Uiso 1 1 d . . . . .
H28B H -0.0318(15) 0.0077(11) 0.5885(9) 0.052(6) Uiso 1 1 d . . . . .
H8 H 0.2486(14) 0.1171(11) 0.5128(9) 0.048(6) Uiso 1 1 d . . . . .
H11 H 0.4660(16) 0.3440(14) 0.5026(10) 0.069(7) Uiso 1 1 d . . . . .
H37A H 0.6191(18) -0.0626(14) 0.7011(11) 0.074(8) Uiso 1 1 d . . . . .
H35A H 0.5796(16) 0.0498(13) 0.5806(10) 0.062(7) Uiso 1 1 d . . . . .
H35B H 0.6666(19) 0.0204(14) 0.6031(11) 0.080(8) Uiso 1 1 d . . . . .
H12 H 0.5356(17) 0.2939(13) 0.4276(10) 0.072(7) Uiso 1 1 d . . . . .
H5 H 0.2752(16) -0.1225(12) 0.5304(10) 0.064(7) Uiso 1 1 d . . . . .
H41A H 0.7306(15) 0.2653(11) 0.5383(10) 0.052(6) Uiso 1 1 d . . . . .
H40A H 0.7489(15) 0.3609(12) 0.5940(10) 0.062(6) Uiso 1 1 d . . . . .
H40B H 0.7681(16) 0.3043(13) 0.6440(10) 0.064(7) Uiso 1 1 d . . . . .
H13 H 0.5443(17) 0.1706(13) 0.4196(11) 0.072(7) Uiso 1 1 d . . . . .
H29A H 0.004(2) -0.0502(16) 0.6698(13) 0.099(10) Uiso 1 1 d . . . . .
H32B H 0.1657(18) 0.2978(14) 0.7492(12) 0.078(8) Uiso 1 1 d . . . . .
H29B H 0.0369(18) -0.1036(15) 0.6208(11) 0.078(8) Uiso 1 1 d . . . . .
H33A H 0.235(2) 0.3346(17) 0.6591(11) 0.092(9) Uiso 1 1 d . . . . .
H41B H 0.8202(19) 0.2433(14) 0.5686(12) 0.082(8) Uiso 1 1 d . . . . .
H31B H 0.2068(18) 0.1669(14) 0.7492(11) 0.078(8) Uiso 1 1 d . . . . .
H37B H 0.525(2) -0.0416(16) 0.7135(13) 0.099(10) Uiso 1 1 d . . . . .
H33B H 0.128(3) 0.307(2) 0.6595(17) 0.155(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C26 1.9309(14) . ?
Ni1 C21 1.9310(15) . ?
Ni1 C1 1.8774(14) . ?
Ni1 C2 1.8807(15) . ?
Ni1 Li2 2.446(3) . ?
Ni1 Li1 2.408(3) . ?
O3 C35 1.430(2) . ?
O3 Li2 1.940(3) . ?
O3 C38 1.443(2) . ?
C15 C16 1.481(2) . ?
C15 C21 1.427(2) . ?
C15 C17 1.392(2) . ?
C9 C10 1.401(2) . ?
C9 C2 1.462(2) . ?
C9 C14 1.395(2) . ?
C26 C16 1.428(2) . ?
C26 C25 1.407(2) . ?
C26 Li2 2.352(3) . ?
C16 C22 1.394(2) . ?
C19 C20 1.397(2) . ?
C19 C18 1.380(3) . ?
C19 H19 1.00(2) . ?
C21 C20 1.409(2) . ?
C21 Li1 2.331(3) . ?
C20 Li1 2.667(3) . ?
C20 H20 0.990(19) . ?
C17 C18 1.393(2) . ?
C17 H17 0.92(2) . ?
C3 C1 1.462(2) . ?
C3 C4 1.399(2) . ?
C3 C8 1.396(2) . ?
C22 C23 1.388(2) . ?
C22 H22 0.97(2) . ?
C1 C2 1.324(2) . ?
C1 Li1 2.538(3) . ?
C35 C36 1.483(3) . ?
C35 H35A 0.90(3) . ?
C35 H35B 1.01(3) . ?
C25 C24 1.397(2) . ?
C25 Li2 2.544(3) . ?
C25 H25 0.949(18) . ?
C10 C11 1.390(3) . ?
C10 H10 0.89(2) . ?
C2 Li2 2.546(3) . ?
C4 C5 1.391(2) . ?
C4 H4 0.96(2) . ?
C39 C40 1.512(3) . ?
C39 O4 1.438(2) . ?
C39 H39A 0.98(2) . ?
C39 H39B 1.05(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.94(2) . ?
C18 H18 0.96(2) . ?
C37 C36 1.488(3) . ?
C37 C38 1.516(3) . ?
C37 H37A 0.98(3) . ?
C37 H37B 0.96(3) . ?
C8 C7 1.390(2) . ?
C8 H8 0.97(2) . ?
C14 C13 1.388(3) . ?
C14 H14 0.95(2) . ?
C24 H24 0.91(2) . ?
C27 C28 1.507(3) . ?
C27 O1 1.440(2) . ?
C27 H27A 0.96(3) . ?
C27 H27B 0.96(2) . ?
C7 C6 1.380(3) . ?
C7 H7 0.96(3) . ?
C12 C11 1.382(3) . ?
C12 C13 1.378(3) . ?
C12 H12 0.94(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.95(2) . ?
C28 C29 1.515(3) . ?
C28 H28A 0.88(2) . ?
C28 H28B 0.95(2) . ?
C41 C40 1.506(3) . ?
C41 C42 1.500(3) . ?
C41 H41A 0.92(2) . ?
C41 H41B 1.02(3) . ?
C30 C29 1.496(3) . ?
C30 O1 1.445(2) . ?
C30 H30A 1.01(2) . ?
C30 H30B 1.08(3) . ?
C11 H11 0.94(3) . ?
C13 H13 1.01(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.467(4) . ?
C34 O2 1.457(3) . ?
C29 H29A 1.05(3) . ?
C29 H29B 0.92(3) . ?
C6 H6 0.97(2) . ?
C40 H40A 1.01(2) . ?
C40 H40B 0.98(3) . ?
C32 C31 1.499(3) . ?
C32 C33 1.483(4) . ?
C32 H32A 0.95(3) . ?
C32 H32B 0.98(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C31 O2 1.447(3) . ?
C31 H31A 1.01(2) . ?
C31 H31B 1.00(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O4 1.438(2) . ?
C33 H33A 0.97(3) . ?
C33 H33B 1.15(5) . ?
Li2 O4 1.948(3) . ?
Li1 O1 1.916(3) . ?
Li1 O2 1.951(3) . ?
C38 H38A 0.96(2) . ?
C38 H38B 0.98(2) . ?

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
C26 Ni1 C21 86.16(6) . . ?
C26 Ni1 Li2 63.74(8) . . ?
C26 Ni1 Li1 115.71(8) . . ?
C21 Ni1 Li2 123.90(8) . . ?
C21 Ni1 Li1 63.89(9) . . ?
C1 Ni1 C26 156.10(6) . . ?
C1 Ni1 C21 116.30(6) . . ?
C1 Ni1 C2 41.24(7) . . ?
C1 Ni1 Li2 105.62(8) . . ?
C1 Ni1 Li1 71.40(9) . . ?
C2 Ni1 C26 116.69(6) . . ?
C2 Ni1 C21 157.15(6) . . ?
C2 Ni1 Li2 70.72(8) . . ?
C2 Ni1 Li1 103.21(9) . . ?
Li1 Ni1 Li2 171.37(10) . . ?
C35 O3 Li2 120.98(15) . . ?
C35 O3 C38 107.79(14) . . ?
C38 O3 Li2 120.11(13) . . ?
C21 C15 C16 113.70(12) . . ?
C17 C15 C16 124.60(14) . . ?
C17 C15 C21 121.69(14) . . ?
C10 C9 C2 120.84(15) . . ?
C14 C9 C10 117.37(16) . . ?
C14 C9 C2 121.77(15) . . ?
Ni1 C26 Li2 68.85(8) . . ?
C16 C26 Ni1 112.79(10) . . ?
C16 C26 Li2 138.42(12) . . ?
C25 C26 Ni1 131.28(11) . . ?
C25 C26 C16 115.16(13) . . ?
C25 C26 Li2 80.96(11) . . ?
C26 C16 C15 114.02(12) . . ?
C22 C16 C15 124.33(14) . . ?
C22 C16 C26 121.60(14) . . ?
C20 C19 H19 120.8(12) . . ?
C18 C19 C20 120.05(15) . . ?
C18 C19 H19 119.2(12) . . ?
Ni1 C21 Li1 68.06(9) . . ?
C15 C21 Ni1 113.09(10) . . ?
C15 C21 Li1 124.48(12) . . ?
C20 C21 Ni1 131.33(12) . . ?
C20 C21 C15 115.44(13) . . ?
C20 C21 Li1 87.33(12) . . ?
C19 C20 C21 122.72(15) . . ?
C19 C20 Li1 134.08(13) . . ?
C19 C20 H20 119.6(11) . . ?
C21 C20 Li1 60.82(10) . . ?
C21 C20 H20 117.7(11) . . ?
Li1 C20 H20 76.5(11) . . ?
C15 C17 C18 120.55(15) . . ?
C15 C17 H17 119.4(13) . . ?
C18 C17 H17 120.0(13) . . ?
C4 C3 C1 121.39(15) . . ?
C8 C3 C1 121.27(15) . . ?
C8 C3 C4 117.26(15) . . ?
C16 C22 H22 121.8(14) . . ?
C23 C22 C16 120.75(15) . . ?
C23 C22 H22 117.4(14) . . ?
Ni1 C1 Li1 64.08(8) . . ?
C3 C1 Ni1 152.43(12) . . ?
C3 C1 Li1 92.06(11) . . ?
C2 C1 Ni1 69.51(9) . . ?
C2 C1 C3 137.60(14) . . ?
C2 C1 Li1 118.59(12) . . ?
O3 C35 C36 105.11(18) . . ?
O3 C35 H35A 110.2(16) . . ?
O3 C35 H35B 108.4(16) . . ?
C36 C35 H35A 111.4(16) . . ?
C36 C35 H35B 111.5(16) . . ?
H35A C35 H35B 110(2) . . ?
C26 C25 Li2 65.94(10) . . ?
C26 C25 H25 120.0(11) . . ?
C24 C25 C26 123.23(15) . . ?
C24 C25 Li2 142.47(13) . . ?
C24 C25 H25 116.8(11) . . ?
Li2 C25 H25 68.0(11) . . ?
C9 C10 H10 117.9(14) . . ?
C11 C10 C9 121.01(19) . . ?
C11 C10 H10 121.1(14) . . ?
Ni1 C2 Li2 65.08(7) . . ?
C9 C2 Ni1 154.67(12) . . ?
C9 C2 Li2 93.62(11) . . ?
C1 C2 Ni1 69.25(9) . . ?
C1 C2 C9 136.08(14) . . ?
C1 C2 Li2 123.78(12) . . ?
C3 C4 H4 117.8(13) . . ?
C5 C4 C3 121.04(18) . . ?
C5 C4 H4 121.2(13) . . ?
C40 C39 H39A 112.3(12) . . ?
C40 C39 H39B 111.6(14) . . ?
O4 C39 C40 105.04(14) . . ?
O4 C39 H39A 107.8(12) . . ?
O4 C39 H39B 107.1(14) . . ?
H39A C39 H39B 112.5(18) . . ?
C22 C23 H23 122.2(13) . . ?
C24 C23 C22 119.56(15) . . ?
C24 C23 H23 118.2(13) . . ?
C19 C18 C17 119.51(15) . . ?
C19 C18 H18 119.2(13) . . ?
C17 C18 H18 121.3(13) . . ?
C36 C37 C38 104.79(16) . . ?
C36 C37 H37A 112.3(16) . . ?
C36 C37 H37B 114.4(19) . . ?
C38 C37 H37A 112.2(16) . . ?
C38 C37 H37B 109.1(19) . . ?
H37A C37 H37B 104(2) . . ?
C3 C8 H8 118.0(13) . . ?
C7 C8 C3 121.27(18) . . ?
C7 C8 H8 120.7(13) . . ?
C9 C14 H14 119.6(14) . . ?
C13 C14 C9 121.36(18) . . ?
C13 C14 H14 119.0(14) . . ?
C25 C24 H24 119.5(13) . . ?
C23 C24 C25 119.68(15) . . ?
C23 C24 H24 120.8(13) . . ?
C28 C27 H27A 112.0(15) . . ?
C28 C27 H27B 112.9(14) . . ?
O1 C27 C28 105.81(15) . . ?
O1 C27 H27A 109.2(15) . . ?
O1 C27 H27B 110.1(13) . . ?
H27A C27 H27B 107(2) . . ?
C8 C7 H7 119.8(16) . . ?
C6 C7 C8 120.45(19) . . ?
C6 C7 H7 119.8(16) . . ?
C11 C12 H12 118.1(16) . . ?
C13 C12 C11 119.36(18) . . ?
C13 C12 H12 122.5(16) . . ?
C4 C5 H5 114.8(15) . . ?
C6 C5 C4 120.69(19) . . ?
C6 C5 H5 124.5(15) . . ?
C27 C28 C29 102.37(16) . . ?
C27 C28 H28A 108.9(15) . . ?
C27 C28 H28B 111.2(13) . . ?
C29 C28 H28A 111.9(15) . . ?
C29 C28 H28B 113.4(13) . . ?
H28A C28 H28B 109(2) . . ?
C40 C41 H41A 107.8(14) . . ?
C40 C41 H41B 113.7(16) . . ?
C42 C41 C40 102.99(17) . . ?
C42 C41 H41A 101.8(14) . . ?
C42 C41 H41B 114.7(16) . . ?
H41A C41 H41B 115(2) . . ?
C29 C30 H30A 116.4(14) . . ?
C29 C30 H30B 110.4(14) . . ?
O1 C30 C29 105.75(16) . . ?
O1 C30 H30A 108.1(13) . . ?
O1 C30 H30B 109.4(14) . . ?
H30A C30 H30B 106.7(19) . . ?
C10 C11 H11 116.3(16) . . ?
C12 C11 C10 120.47(19) . . ?
C12 C11 H11 123.2(16) . . ?
C14 C13 H13 119.5(15) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 120.0(15) . . ?
H34A C34 H34B 108.6 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
O2 C34 H34A 110.5 . . ?
O2 C34 H34B 110.5 . . ?
O2 C34 C33 106.36(19) . . ?
C28 C29 H29A 109.2(17) . . ?
C28 C29 H29B 112.7(17) . . ?
C30 C29 C28 103.18(16) . . ?
C30 C29 H29A 104.4(18) . . ?
C30 C29 H29B 112.0(18) . . ?
H29A C29 H29B 115(2) . . ?
C7 C6 H6 120.4(14) . . ?
C5 C6 C7 119.28(17) . . ?
C5 C6 H6 120.3(14) . . ?
C39 C40 H40A 111.5(14) . . ?
C39 C40 H40B 107.0(15) . . ?
C41 C40 C39 102.06(16) . . ?
C41 C40 H40A 113.6(14) . . ?
C41 C40 H40B 107.5(14) . . ?
H40A C40 H40B 114(2) . . ?
C31 C32 H32A 114.5(15) . . ?
C31 C32 H32B 109.2(16) . . ?
C33 C32 C31 103.64(19) . . ?
C33 C32 H32A 110.7(16) . . ?
C33 C32 H32B 107.5(16) . . ?
H32A C32 H32B 111(2) . . ?
C35 C36 C37 104.77(19) . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
C37 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C32 C31 H31A 110.2(14) . . ?
C32 C31 H31B 111.0(16) . . ?
O2 C31 C32 105.94(17) . . ?
O2 C31 H31A 108.3(14) . . ?
O2 C31 H31B 109.1(16) . . ?
H31A C31 H31B 112(2) . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
O4 C42 C41 106.99(16) . . ?
O4 C42 H42A 110.3 . . ?
O4 C42 H42B 110.3 . . ?
C34 C33 C32 104.0(2) . . ?
C34 C33 H33A 109.5(18) . . ?
C34 C33 H33B 103(2) . . ?
C32 C33 H33A 118.0(17) . . ?
C32 C33 H33B 110(2) . . ?
H33A C33 H33B 111(3) . . ?
Ni1 Li2 C25 75.26(8) . . ?
Ni1 Li2 C2 44.20(6) . . ?
O3 Li2 Ni1 96.79(11) . . ?
O3 Li2 C26 115.58(13) . . ?
O3 Li2 C25 139.53(15) . . ?
O3 Li2 C2 106.39(12) . . ?
O3 Li2 O4 100.64(13) . . ?
C26 Li2 Ni1 47.40(6) . . ?
C26 Li2 C25 33.09(6) . . ?
C26 Li2 C2 82.85(10) . . ?
C25 Li2 C2 95.20(10) . . ?
O4 Li2 Ni1 159.84(15) . . ?
O4 Li2 C26 129.94(14) . . ?
O4 Li2 C25 97.39(11) . . ?
O4 Li2 C2 119.85(14) . . ?
Ni1 Li1 C20 73.70(9) . . ?
Ni1 Li1 C1 44.52(6) . . ?
C21 Li1 Ni1 48.05(7) . . ?
C21 Li1 C20 31.85(6) . . ?
C21 Li1 C1 83.16(10) . . ?
C1 Li1 C20 92.51(10) . . ?
O1 Li1 Ni1 157.89(16) . . ?
O1 Li1 C21 128.02(16) . . ?
O1 Li1 C20 96.93(13) . . ?
O1 Li1 C1 118.07(14) . . ?
O1 Li1 O2 100.42(14) . . ?
O2 Li1 Ni1 99.47(12) . . ?
O2 Li1 C21 116.19(14) . . ?
O2 Li1 C20 139.39(15) . . ?
O2 Li1 C1 110.64(14) . . ?
C27 O1 C30 109.77(13) . . ?
C27 O1 Li1 117.71(14) . . ?
C30 O1 Li1 130.94(14) . . ?
C39 O4 Li2 134.45(13) . . ?
C42 O4 C39 108.99(13) . . ?
C42 O4 Li2 116.42(13) . . ?
C34 O2 Li1 123.34(16) . . ?
C31 O2 C34 108.19(15) . . ?
C31 O2 Li1 115.09(15) . . ?
O3 C38 C37 106.67(16) . . ?
O3 C38 H38A 106.9(13) . . ?
O3 C38 H38B 108.0(13) . . ?
C37 C38 H38A 112.7(13) . . ?
C37 C38 H38B 109.8(13) . . ?
H38A C38 H38B 112.5(18) . . ?

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 C26 C16 C15 5.45(15) . . . . ?
Ni1 C26 C16 C22 -172.28(12) . . . . ?
Ni1 C26 C25 C24 170.50(12) . . . . ?
Ni1 C26 C25 Li2 -51.27(13) . . . . ?
Ni1 C21 C20 C19 176.60(12) . . . . ?
Ni1 C21 C20 Li1 -57.37(13) . . . . ?
Ni1 C1 C2 C9 -179.2(2) . . . . ?
Ni1 C1 C2 Li2 37.29(12) . . . . ?
O3 C35 C36 C37 -32.9(3) . . . . ?
C15 C16 C22 C23 -177.21(15) . . . . ?
C15 C21 C20 C19 1.2(2) . . . . ?
C15 C21 C20 Li1 127.26(15) . . . . ?
C15 C17 C18 C19 0.3(2) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C9 C14 C13 C12 -0.7(3) . . . . ?
C26 Ni1 C1 C3 -144.1(2) . . . . ?
C26 Ni1 C1 C2 26.8(2) . . . . ?
C26 Ni1 C1 Li1 -111.72(16) . . . . ?
C26 Ni1 C2 C9 10.5(3) . . . . ?
C26 Ni1 C2 C1 -168.19(9) . . . . ?
C26 Ni1 C2 Li2 45.54(9) . . . . ?
C26 C16 C22 C23 0.3(2) . . . . ?
C26 C25 C24 C23 -0.8(3) . . . . ?
C16 C15 C21 Ni1 0.91(16) . . . . ?
C16 C15 C21 C20 177.13(12) . . . . ?
C16 C15 C21 Li1 -77.55(17) . . . . ?
C16 C15 C17 C18 -177.72(14) . . . . ?
C16 C26 C25 C24 1.4(2) . . . . ?
C16 C26 C25 Li2 139.65(14) . . . . ?
C16 C22 C23 C24 0.4(3) . . . . ?
C21 Ni1 C1 C3 14.4(3) . . . . ?
C21 Ni1 C1 C2 -174.62(9) . . . . ?
C21 Ni1 C1 Li1 46.82(10) . . . . ?
C21 Ni1 C2 C9 -168.8(2) . . . . ?
C21 Ni1 C2 C1 12.5(2) . . . . ?
C21 Ni1 C2 Li2 -133.77(17) . . . . ?
C21 C15 C16 C26 -4.17(18) . . . . ?
C21 C15 C16 C22 173.49(14) . . . . ?
C21 C15 C17 C18 1.4(2) . . . . ?
C20 C19 C18 C17 -1.1(3) . . . . ?
C17 C15 C16 C26 175.01(14) . . . . ?
C17 C15 C16 C22 -7.3(2) . . . . ?
C17 C15 C21 Ni1 -178.30(12) . . . . ?
C17 C15 C21 C20 -2.1(2) . . . . ?
C17 C15 C21 Li1 103.24(18) . . . . ?
C3 C1 C2 Ni1 173.8(2) . . . . ?
C3 C1 C2 C9 -5.4(4) . . . . ?
C3 C1 C2 Li2 -148.91(18) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C8 C7 C6 -1.5(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C1 Ni1 C2 C9 178.7(3) . . . . ?
C1 Ni1 C2 Li2 -146.27(12) . . . . ?
C1 C3 C4 C5 177.06(16) . . . . ?
C1 C3 C8 C7 -175.86(16) . . . . ?
C35 O3 C38 C37 -16.9(2) . . . . ?
C25 C26 C16 C15 176.57(12) . . . . ?
C25 C26 C16 C22 -1.2(2) . . . . ?
C10 C9 C2 Ni1 -44.0(4) . . . . ?
C10 C9 C2 C1 134.2(2) . . . . ?
C10 C9 C2 Li2 -75.49(16) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C2 Ni1 C1 C3 -170.9(3) . . . . ?
C2 Ni1 C1 Li1 -138.56(12) . . . . ?
C2 C9 C10 C11 178.80(16) . . . . ?
C2 C9 C14 C13 -177.96(18) . . . . ?
C4 C3 C1 Ni1 -58.5(3) . . . . ?
C4 C3 C1 C2 134.1(2) . . . . ?
C4 C3 C1 Li1 -87.36(16) . . . . ?
C4 C3 C8 C7 0.8(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C18 C19 C20 Li1 -79.0(2) . . . . ?
C8 C3 C1 Ni1 118.0(3) . . . . ?
C8 C3 C1 C2 -49.3(3) . . . . ?
C8 C3 C1 Li1 89.21(16) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
C8 C7 C6 C5 0.8(3) . . . . ?
C14 C9 C10 C11 0.4(3) . . . . ?
C14 C9 C2 Ni1 134.3(3) . . . . ?
C14 C9 C2 C1 -47.5(3) . . . . ?
C14 C9 C2 Li2 102.85(16) . . . . ?
C27 C28 C29 C30 -36.0(2) . . . . ?
C28 C27 O1 C30 -12.1(2) . . . . ?
C28 C27 O1 Li1 155.17(16) . . . . ?
C41 C42 O4 C39 -2.9(3) . . . . ?
C41 C42 O4 Li2 173.4(2) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C13 C12 C11 C10 0.7(3) . . . . ?
C29 C30 O1 C27 -11.2(2) . . . . ?
C29 C30 O1 Li1 -176.13(19) . . . . ?
C40 C39 O4 C42 -20.1(2) . . . . ?
C40 C39 O4 Li2 164.38(17) . . . . ?
C40 C41 C42 O4 24.7(3) . . . . ?
C32 C31 O2 C34 -8.9(2) . . . . ?
C32 C31 O2 Li1 133.56(17) . . . . ?
C36 C37 C38 O3 -3.8(2) . . . . ?
C31 C32 C33 C34 -34.6(3) . . . . ?
C42 C41 C40 C39 -35.8(2) . . . . ?
C33 C34 O2 C31 -13.0(3) . . . . ?
C33 C34 O2 Li1 -151.6(2) . . . . ?
C33 C32 C31 O2 26.9(2) . . . . ?
Li2 Ni1 C1 C3 156.1(3) . . . . ?
Li2 Ni1 C1 C2 -32.97(12) . . . . ?
Li2 Ni1 C1 Li1 -171.53(10) . . . . ?
Li2 Ni1 C2 C9 -35.0(3) . . . . ?
Li2 Ni1 C2 C1 146.27(12) . . . . ?
Li2 O3 C35 C36 -112.67(19) . . . . ?
Li2 O3 C38 C37 127.25(17) . . . . ?
Li2 C26 C16 C15 -77.9(2) . . . . ?
Li2 C26 C16 C22 104.4(2) . . . . ?
Li2 C26 C25 C24 -138.23(17) . . . . ?
Li2 C25 C24 C23 -93.8(2) . . . . ?
Li1 Ni1 C1 C3 -32.4(3) . . . . ?
Li1 Ni1 C1 C2 138.56(12) . . . . ?
Li1 Ni1 C2 C9 138.6(3) . . . . ?
Li1 Ni1 C2 C1 -40.12(12) . . . . ?
Li1 Ni1 C2 Li2 173.62(10) . . . . ?
Li1 C21 C20 C19 -126.03(17) . . . . ?
Li1 C1 C2 Ni1 42.69(11) . . . . ?
Li1 C1 C2 C9 -136.50(19) . . . . ?
Li1 C1 C2 Li2 79.98(18) . . . . ?
O1 C27 C28 C29 29.8(2) . . . . ?
O1 C30 C29 C28 29.5(2) . . . . ?
O4 C39 C40 C41 34.8(2) . . . . ?
O2 C34 C33 C32 29.7(3) . . . . ?
C38 O3 C35 C36 31.1(2) . . . . ?
C38 C37 C36 C35 22.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH046_AMB-765
_database_code_depnum_ccdc_archive 'CCDC 2221335'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;

_audit_creation_date             2022-04-12T17:27:44-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C70 H102 Li4 Ni2 O4'
_chemical_formula_sum            'C70 H102 Li4 Ni2 O4'
_chemical_formula_weight         1152.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.16221(10)
_cell_length_b                   28.5694(3)
_cell_length_c                   42.1061(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14630.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    62654
_cell_measurement_theta_min      3.237
_cell_measurement_theta_max      79.732

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.141
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_F_000             4976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1532
0 0 -1 0.1514
1 0 -1 0.1988
1 1 1 0.2056
0 1 1 0.1127
0 -1 -1 0.0961
-1 1 1 0.1688
1 -1 -1 0.177
1 1 0 0.1962
-1 -1 0 0.1787
-1 1 0 0.1701
1 -1 0 0.1626
0 -1 0 0.0647
0 1 0 0.0759
1 -1 1 0.1814
-1 1 -1 0.2004
0 -1 1 0.0796
-1 -1 1 0.1801
1 1 -1 0.2041
2 15 -14 0.1478

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
0.0001 -0.0002 1.0001 -0.0359 -0.0069 0.0007
-0.0001 0.0002 -1.0001 0.0359 0.0069 -0.0007
0.9998 -0.0039 -0.9988 0.0321 0.0141 -0.1272
1.0001 0.9952 1.0019 -0.0296 -0.0526 -0.129
0.0002 0.9994 1.0006 -0.0258 -0.0598 -0.0025
-0.0002 -0.9994 -1.0006 0.0258 0.0598 0.0025
-0.9996 1.0035 0.9994 -0.0219 -0.0669 0.1239
0.9996 -1.0035 -0.9994 0.0219 0.0669 -0.1239
1 0.9954 0.0018 0.0063 -0.0456 -0.1297
-1 -0.9954 -0.0018 -0.0063 0.0456 0.1297
-0.9997 1.0038 -0.0007 0.014 -0.06 0.1232
0.9997 -1.0038 0.0007 -0.014 0.06 -0.1232
-0.0002 -0.9996 -0.0006 -0.0101 0.0528 0.0032
0.0002 0.9996 0.0006 0.0101 -0.0528 -0.0032
0.9998 -1.004 1.0008 -0.0499 0.0531 -0.1226
-0.9998 1.004 -1.0008 0.0499 -0.0531 0.1226
-0.0001 -0.9998 0.9995 -0.0461 0.0459 0.0039
-0.9999 -0.9957 0.9982 -0.0422 0.0387 0.1304
0.9999 0.9957 -0.9982 0.0422 -0.0387 -0.1304
2.001 14.9886 -13.9902 0.6474 -0.6808 -0.3112


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.936
_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_absorpt_correction_T_min  0.59026
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.879
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.689
_oxdiff_exptl_absorpt_empirical_full_min 0.586

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0037729
_diffrn_orient_matrix_ub_12      0.0101747
_diffrn_orient_matrix_ub_13      -0.0359112
_diffrn_orient_matrix_ub_21      0.0069789
_diffrn_orient_matrix_ub_22      -0.052839
_diffrn_orient_matrix_ub_23      -0.0069492
_diffrn_orient_matrix_ub_31      -0.1265143
_diffrn_orient_matrix_ub_32      -0.0032186
_diffrn_orient_matrix_ub_33      0.0006973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_number            133411
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         66.915
_diffrn_reflns_theta_full        66.915
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             13013
_reflns_number_gt                11762
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -19.00   0.50    1.30    --  -23.00 137.00-137.00  116
  2  ω    -74.00 -16.00   0.50    1.30    --  -23.00 132.00  45.00  116
  3  ω    -95.00   0.00   0.50    1.30    --  -23.00 -77.00 -30.00  190
  4  ω    -24.00  71.00   0.50    1.30    --   47.92 -77.00-120.00  190
  5  ω     36.00 121.00   0.50    1.30    --   47.92  38.00-180.00  170
  6  ω    -23.00  63.00   0.50    1.30    --   47.92 -57.00 -90.00  172
  7  ω    100.00 177.00   0.50    8.00    --  113.25  15.00 -60.00  154
  8  ω    101.00 177.00   0.50    8.00    --  113.25  30.00   0.00  152
  9  ω    100.00 177.00   0.50    8.00    --  113.25  15.00-120.00  154
 10  ω     42.00 102.00   0.50    8.00    --  113.25 -77.00  60.00  120
 11  ω     42.00 106.00   0.50    8.00    --  113.25 -94.00 -90.00  128
 12  ω     42.00 106.00   0.50    8.00    --  113.25 -94.00 -60.00  128
 13  ω     42.00 106.00   0.50    8.00    --  113.25 -94.00-120.00  128
 14  ω     42.00 106.00   0.50    8.00    --  113.25 -94.00   0.00  128
 15  ω     42.00  68.00   0.50    8.00    --  113.25 -61.00 -30.00   52
 16  ω    101.00 177.00   0.50    8.00    --  113.25  45.00  60.00  152
 17  ω     42.00  68.00   0.50    8.00    --  113.25 -61.00   0.00   52
 18  ω     42.00 106.00   0.50    8.00    --  113.25 -94.00-150.00  128
 19  ω     42.00  68.00   0.50    8.00    --  113.25 -61.00-150.00   52
 20  ω     42.00  68.00   0.50    8.00    --  113.25 -61.00 -60.00   52
 21  ω    101.00 177.00   0.50    8.00    --  113.25  45.00 150.00  152
 22  ω     42.00 106.00   0.50    8.00    --  113.25 -94.00 -30.00  128
 23  ω     42.00 102.00   0.50    8.00    --  113.25 -77.00 120.00  120
 24  ω     91.00 177.00   0.50    8.00    --  113.25  77.00 -60.00  172
 25  ω     33.00 112.00   0.50    1.30    --   47.92  57.00-120.00  158
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+14.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13013
_refine_ls_number_parameters     741
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.05
_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. Uiso/Uaniso restraints and constraints
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
        3.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C63(H63A,H63B), C69(H69A,H69B), C59(H59A,H59B), C55(H55A,
 H55B), C57(H57A,H57B), C65(H65A,H65B), C61(H61A,H61B)
        3.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C26(H26), C49(H49), C29(H29), C47(H47), C19(H19), C20(H20),
 C27(H27), C50(H50), C30(H30), C16(H16), C39(H39), C40(H40), C17(H17), C36(H36),
  C37(H37), C4(H4), C14(H14), C10(H10), C6(H6), C8(H8), C5(H5), C11(H11),
 C12(H12), C7(H7), C13(H13)
        3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C52(H52A,
 H52B,H52C), C68(H68A,H68B,H68C), C22(H22A,H22B,H22C), C42(H42A,H42B,H42C),
 C58(H58A,H58B,H58C), C44(H44A,H44B,H44C), C64(H64A,H64B,H64C), C56(H56A,H56B,
 H56C), C60(H60A,H60B,H60C), C70(H70A,H70B,H70C), C66(H66A,H66B,H66C), C43(H43A,
 H43B,H43C), C62(H62A,H62B,H62C)
;

#----------------------------------------------------------------------------#
#                   SQUEEZE					                                 #
#----------------------------------------------------------------------------#

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.512 0.015 0.250 463.3 80.2 ?
2 0.043 -0.015 0.750 463.3 80.4 ?
3 -0.197 0.485 0.750 463.3 80.3 ?
4 0.248 0.515 0.250 463.3 80.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.54056(3) 0.78846(2) 0.35244(2) 0.02775(10) Uani 1 1 d . . . . .
Ni2 Ni 0.36204(3) 0.77666(2) 0.39003(2) 0.02830(11) Uani 1 1 d . . . . .
O4 O 0.45052(15) 0.92359(6) 0.39401(5) 0.0468(4) Uani 1 1 d . . . . .
O1 O 0.80772(15) 0.81119(7) 0.29152(4) 0.0492(4) Uani 1 1 d . . . . .
O2 O 0.44481(15) 0.63979(6) 0.34914(5) 0.0491(4) Uani 1 1 d . . . . .
O3 O 0.10494(15) 0.75625(7) 0.45995(4) 0.0503(5) Uani 1 1 d . . . . .
C1 C 0.39089(18) 0.76639(8) 0.34468(5) 0.0284(4) Uani 1 1 d . . . . .
C2 C 0.39201(18) 0.81394(8) 0.35185(5) 0.0296(5) Uani 1 1 d . . . . .
C3 C 0.33098(19) 0.74302(8) 0.31887(5) 0.0312(5) Uani 1 1 d . . . . .
C25 C 0.64278(18) 0.73457(8) 0.34956(5) 0.0306(5) Uani 1 1 d . . . . .
C48 C 0.33407(19) 0.87180(8) 0.48593(5) 0.0335(5) Uani 1 1 d . . . . .
C35 C 0.34969(18) 0.71546(8) 0.41142(5) 0.0311(5) Uani 1 1 d . . . . .
C46 C 0.43507(18) 0.82107(8) 0.44995(5) 0.0323(5) Uani 1 1 d . . . . .
H46 H 0.500598 0.803857 0.446148 0.039 Uiso 1 1 calc R U . . .
C45 C 0.35167(18) 0.81935(8) 0.42658(5) 0.0306(5) Uani 1 1 d . . . . .
C26 C 0.6975(2) 0.71694(8) 0.37672(5) 0.0353(5) Uani 1 1 d . . . . .
H26 H 0.679007 0.730002 0.396773 0.042 Uiso 1 1 calc R U . . .
C15 C 0.64462(19) 0.83810(8) 0.36560(5) 0.0338(5) Uani 1 1 d . . . . .
C28 C 0.81041(19) 0.66104(8) 0.34773(5) 0.0337(5) Uani 1 1 d . . . . .
C49 C 0.2508(2) 0.87179(9) 0.46346(5) 0.0373(5) Uani 1 1 d . . . . .
H49 H 0.185383 0.888908 0.467628 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7591(2) 0.67722(9) 0.32046(5) 0.0395(5) Uani 1 1 d . . . . .
H29 H 0.779542 0.664443 0.300484 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3300(2) 0.85144(8) 0.33626(5) 0.0359(5) Uani 1 1 d . . . . .
C38 C 0.3327(2) 0.62979(9) 0.44881(6) 0.0384(5) Uani 1 1 d . . . . .
C47 C 0.42761(19) 0.84630(8) 0.47819(5) 0.0351(5) Uani 1 1 d . . . . .
H47 H 0.487985 0.846073 0.4925 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7792(2) 0.86817(9) 0.40504(6) 0.0384(5) Uani 1 1 d . . . . .
H19 H 0.810749 0.864858 0.425548 0.046 Uiso 1 1 calc R U . . .
C20 C 0.69965(19) 0.83634(8) 0.39532(5) 0.0354(5) Uani 1 1 d . . . . .
H20 H 0.680836 0.811751 0.409505 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7760(2) 0.68195(9) 0.37599(5) 0.0374(5) Uani 1 1 d . . . . .
H27 H 0.807718 0.671776 0.395425 0.045 Uiso 1 1 calc R U . . .
C18 C 0.81420(19) 0.90493(8) 0.38559(6) 0.0367(5) Uani 1 1 d . . . . .
C50 C 0.2602(2) 0.84740(9) 0.43496(5) 0.0368(5) Uani 1 1 d . . . . .
H50 H 0.201462 0.849742 0.420171 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6784(2) 0.71170(9) 0.32162(5) 0.0378(5) Uani 1 1 d . . . . .
H30 H 0.644721 0.720544 0.302165 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6799(2) 0.87682(9) 0.34740(6) 0.0412(6) Uani 1 1 d . . . . .
H16 H 0.645513 0.881769 0.327417 0.049 Uiso 1 1 calc R U . . .
C51 C 0.3201(2) 0.89727(9) 0.51790(6) 0.0415(6) Uani 1 1 d . . . . .
C39 C 0.4197(2) 0.66068(9) 0.45221(6) 0.0421(6) Uani 1 1 d . . . . .
H39 H 0.475664 0.653773 0.467227 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4276(2) 0.70141(9) 0.43438(6) 0.0376(5) Uani 1 1 d . . . . .
H40 H 0.489414 0.721095 0.437846 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7616(2) 0.90835(9) 0.35660(6) 0.0431(6) Uani 1 1 d . . . . .
H17 H 0.781569 0.93289 0.342517 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2623(2) 0.68326(10) 0.40892(6) 0.0447(6) Uani 1 1 d . . . . .
H36 H 0.205994 0.689661 0.393915 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8967(2) 0.62186(9) 0.34780(6) 0.0428(6) Uani 1 1 d . . . . .
C37 C 0.2533(2) 0.64280(10) 0.42697(7) 0.0485(6) Uani 1 1 d . . . . .
H37 H 0.190645 0.623378 0.424234 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2193(2) 0.73327(11) 0.32119(6) 0.0488(7) Uani 1 1 d . . . . .
H4 H 0.181404 0.741372 0.340135 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9012(2) 0.94013(9) 0.39695(7) 0.0447(6) Uani 1 1 d . . . . .
C41 C 0.3222(2) 0.58465(10) 0.46842(7) 0.0514(7) Uani 1 1 d . . . . .
C14 C 0.2164(2) 0.85616(12) 0.34156(7) 0.0551(7) Uani 1 1 d . . . . .
H14 H 0.180739 0.834836 0.355459 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3781(3) 0.88315(10) 0.31556(7) 0.0564(7) Uani 1 1 d . . . . .
H10 H 0.454299 0.880597 0.310905 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2154(3) 0.69954(12) 0.26913(7) 0.0638(9) Uani 1 1 d . . . . .
H6 H 0.176831 0.684503 0.252363 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3819(2) 0.73050(12) 0.29057(6) 0.0579(8) Uani 1 1 d . . . . .
H8 H 0.458031 0.736853 0.287828 0.07 Uiso 1 1 calc R U . . .
C23 C 0.9404(2) 0.97202(10) 0.36988(8) 0.0568(7) Uani 1 1 d . . . . .
H23A H 0.968743 0.952789 0.352427 0.085 Uiso 1 1 calc R U . . .
H23B H 0.99885 0.992654 0.377671 0.085 Uiso 1 1 calc R U . . .
H23C H 0.878655 0.990965 0.362247 0.085 Uiso 1 1 calc R U . . .
C24 C 0.8500(3) 0.97123(11) 0.42255(8) 0.0599(8) Uani 1 1 d . . . . .
H24A H 0.788886 0.989035 0.413397 0.09 Uiso 1 1 calc R U . . .
H24B H 0.905665 0.992931 0.430711 0.09 Uiso 1 1 calc R U . . .
H24C H 0.82271 0.951639 0.439954 0.09 Uiso 1 1 calc R U . . .
C33 C 0.9332(3) 0.60847(11) 0.31411(7) 0.0575(8) Uani 1 1 d . . . . .
H33A H 0.869764 0.596801 0.302125 0.086 Uiso 1 1 calc R U . . .
H33B H 0.989484 0.583993 0.315285 0.086 Uiso 1 1 calc R U . . .
H33C H 0.963544 0.636047 0.303413 0.086 Uiso 1 1 calc R U . . .
C5 C 0.1613(3) 0.71200(12) 0.29660(7) 0.0595(8) Uani 1 1 d . . . . .
H5 H 0.084811 0.706112 0.298766 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8469(3) 0.57824(10) 0.36359(8) 0.0606(8) Uani 1 1 d . . . . .
H32A H 0.82258 0.586107 0.38513 0.091 Uiso 1 1 calc R U . . .
H32B H 0.90251 0.553455 0.364619 0.091 Uiso 1 1 calc R U . . .
H32C H 0.783934 0.567342 0.351103 0.091 Uiso 1 1 calc R U . . .
C67 C 0.5376(2) 0.94903(11) 0.40861(8) 0.0573(8) Uani 1 1 d . . . . .
H67A H 0.550215 0.97817 0.396414 0.069 Uiso 1 1 calc R U . . .
H67B H 0.605697 0.930105 0.407351 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9994(2) 0.63727(12) 0.36629(8) 0.0603(8) Uani 1 1 d . . . . .
H34A H 1.029954 0.665611 0.356588 0.091 Uiso 1 1 calc R U . . .
H34B H 1.054491 0.612236 0.365685 0.091 Uiso 1 1 calc R U . . .
H34C H 0.979404 0.643784 0.3884 0.091 Uiso 1 1 calc R U . . .
C54 C 0.2770(3) 0.94689(11) 0.51239(8) 0.0662(9) Uani 1 1 d . . . . .
H54A H 0.328962 0.964163 0.499001 0.099 Uiso 1 1 calc R U . . .
H54B H 0.269145 0.962918 0.532843 0.099 Uiso 1 1 calc R U . . .
H54C H 0.205361 0.945398 0.501798 0.099 Uiso 1 1 calc R U . . .
C63 C 0.1109(3) 0.75764(14) 0.49361(8) 0.0675(9) Uani 1 1 d . . . . .
H63A H 0.053176 0.737314 0.502822 0.081 Uiso 1 1 calc R U . . .
H63B H 0.098314 0.790021 0.501154 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2365(3) 0.87040(13) 0.53804(7) 0.0643(9) Uani 1 1 d . . . . .
H53A H 0.166517 0.868373 0.526562 0.096 Uiso 1 1 calc R U . . .
H53B H 0.22511 0.886834 0.558204 0.096 Uiso 1 1 calc R U . . .
H53C H 0.264198 0.838799 0.54224 0.096 Uiso 1 1 calc R U . . .
C52 C 0.4270(3) 0.90103(14) 0.53630(7) 0.0711(10) Uani 1 1 d . . . . .
H52A H 0.453017 0.869606 0.541861 0.107 Uiso 1 1 calc R U . . .
H52B H 0.414779 0.919142 0.555749 0.107 Uiso 1 1 calc R U . . .
H52C H 0.482396 0.916761 0.523184 0.107 Uiso 1 1 calc R U . . .
C69 C 0.3479(3) 0.94799(11) 0.39176(8) 0.0595(8) Uani 1 1 d . . . . .
H69A H 0.321932 0.955715 0.413418 0.071 Uiso 1 1 calc R U . . .
H69B H 0.292716 0.927153 0.381844 0.071 Uiso 1 1 calc R U . . .
C68 C 0.5175(3) 0.96147(13) 0.44231(8) 0.0702(9) Uani 1 1 d . . . . .
H68A H 0.457926 0.984502 0.443536 0.105 Uiso 1 1 calc R U . . .
H68B H 0.584559 0.974817 0.4515 0.105 Uiso 1 1 calc R U . . .
H68C H 0.496671 0.933315 0.454168 0.105 Uiso 1 1 calc R U . . .
C22 C 1.0009(3) 0.91432(12) 0.41011(9) 0.0682(9) Uani 1 1 d . . . . .
H22A H 0.978626 0.895316 0.428385 0.102 Uiso 1 1 calc R U . . .
H22B H 1.056611 0.937079 0.416802 0.102 Uiso 1 1 calc R U . . .
H22C H 1.031709 0.893974 0.39362 0.102 Uiso 1 1 calc R U . . .
C59 C 0.5334(3) 0.60798(12) 0.35559(8) 0.0628(8) Uani 1 1 d . . . . .
H59A H 0.602818 0.621625 0.347557 0.075 Uiso 1 1 calc R U . . .
H59B H 0.520192 0.578367 0.34398 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3166(4) 0.91873(12) 0.30145(9) 0.0825(12) Uani 1 1 d . . . . .
H11 H 0.351415 0.940416 0.28762 0.099 Uiso 1 1 calc R U . . .
C12 C 0.2059(4) 0.92260(14) 0.30741(10) 0.0916(15) Uani 1 1 d . . . . .
H12 H 0.164521 0.947106 0.297943 0.11 Uiso 1 1 calc R U . . .
C7 C 0.3242(3) 0.70897(15) 0.26629(7) 0.0783(11) Uani 1 1 d . . . . .
H7 H 0.361557 0.700647 0.247288 0.094 Uiso 1 1 calc R U . . .
C13 C 0.1553(3) 0.89086(15) 0.32716(9) 0.0771(12) Uani 1 1 d . . . . .
H13 H 0.078366 0.892826 0.330876 0.092 Uiso 1 1 calc R U . . .
C42 C 0.2394(3) 0.59264(15) 0.49491(9) 0.0819(12) Uani 1 1 d . . . . .
H42A H 0.265399 0.617852 0.50878 0.123 Uiso 1 1 calc R U . . .
H42B H 0.231019 0.563826 0.507304 0.123 Uiso 1 1 calc R U . . .
H42C H 0.168265 0.601384 0.485704 0.123 Uiso 1 1 calc R U . . .
C55 C 0.7823(4) 0.83171(15) 0.26142(8) 0.0802(11) Uani 1 1 d . . . . .
H55A H 0.823767 0.815437 0.244466 0.096 Uiso 1 1 calc R U . . .
H55B H 0.804538 0.865046 0.261393 0.096 Uiso 1 1 calc R U . . .
C58 C 0.9360(3) 0.79299(16) 0.33208(10) 0.0817(11) Uani 1 1 d . . . . .
H58A H 0.901077 0.815012 0.346798 0.122 Uiso 1 1 calc R U . . .
H58B H 1.014635 0.790746 0.336921 0.122 Uiso 1 1 calc R U . . .
H58C H 0.90193 0.762085 0.334355 0.122 Uiso 1 1 calc R U . . .
C44 C 0.4305(3) 0.56992(13) 0.48310(10) 0.0788(11) Uani 1 1 d . . . . .
H44A H 0.485587 0.565912 0.466341 0.118 Uiso 1 1 calc R U . . .
H44B H 0.420644 0.54026 0.494443 0.118 Uiso 1 1 calc R U . . .
H44C H 0.45524 0.594047 0.498015 0.118 Uiso 1 1 calc R U . . .
C64 C 0.2202(3) 0.74139(15) 0.50398(9) 0.0800(11) Uani 1 1 d . . . . .
H64A H 0.27664 0.762872 0.496024 0.12 Uiso 1 1 calc R U . . .
H64B H 0.233716 0.709924 0.495571 0.12 Uiso 1 1 calc R U . . .
H64C H 0.222857 0.740562 0.527234 0.12 Uiso 1 1 calc R U . . .
C56 C 0.6633(4) 0.82801(14) 0.25514(9) 0.0816(11) Uani 1 1 d . . . . .
H56A H 0.645972 0.84366 0.235046 0.122 Uiso 1 1 calc R U . . .
H56B H 0.62243 0.84297 0.272437 0.122 Uiso 1 1 calc R U . . .
H56C H 0.642493 0.794932 0.253766 0.122 Uiso 1 1 calc R U . . .
C57 C 0.9211(3) 0.81012(17) 0.29845(10) 0.0852(12) Uani 1 1 d . . . . .
H57A H 0.952905 0.841843 0.29616 0.102 Uiso 1 1 calc R U . . .
H57B H 0.959419 0.788906 0.283506 0.102 Uiso 1 1 calc R U . . .
C60 C 0.5456(3) 0.59755(13) 0.39005(8) 0.0756(10) Uani 1 1 d . . . . .
H60A H 0.609183 0.577026 0.393263 0.113 Uiso 1 1 calc R U . . .
H60B H 0.479055 0.581945 0.397804 0.113 Uiso 1 1 calc R U . . .
H60C H 0.556596 0.626825 0.401757 0.113 Uiso 1 1 calc R U . . .
C70 C 0.3563(4) 0.99274(13) 0.37249(10) 0.0898(13) Uani 1 1 d . . . . .
H70A H 0.396085 0.986451 0.352702 0.135 Uiso 1 1 calc R U . . .
H70B H 0.395891 1.016483 0.384785 0.135 Uiso 1 1 calc R U . . .
H70C H 0.282289 1.004167 0.367522 0.135 Uiso 1 1 calc R U . . .
C65 C 0.0002(3) 0.76952(18) 0.44794(11) 0.0914(13) Uani 1 1 d . . . . .
H65A H -0.016473 0.802002 0.454564 0.11 Uiso 1 1 calc R U . . .
H65B H -0.056991 0.748743 0.456942 0.11 Uiso 1 1 calc R U . . .
C66 C -0.0019(4) 0.76644(17) 0.41313(11) 0.0934(13) Uani 1 1 d . . . . .
H66A H 0.051461 0.788503 0.404187 0.14 Uiso 1 1 calc R U . . .
H66B H -0.075692 0.774205 0.405415 0.14 Uiso 1 1 calc R U . . .
H66C H 0.017134 0.73454 0.406562 0.14 Uiso 1 1 calc R U . . .
C43 C 0.2815(5) 0.54479(14) 0.44727(11) 0.1079(17) Uani 1 1 d . U . . .
H43A H 0.2083 0.55246 0.439063 0.162 Uiso 1 1 calc R U . . .
H43B H 0.277625 0.515834 0.459703 0.162 Uiso 1 1 calc R U . . .
H43C H 0.332499 0.540502 0.429484 0.162 Uiso 1 1 calc R U . . .
C61 C 0.3414(4) 0.61914(16) 0.34385(15) 0.1086(17) Uani 1 1 d . . . . .
H61A H 0.286485 0.644634 0.342626 0.13 Uiso 1 1 calc R U . . .
H61B H 0.32315 0.60015 0.362797 0.13 Uiso 1 1 calc R U . . .
Li2 Li 0.4632(3) 0.70493(14) 0.36410(10) 0.0384(9) Uani 1 1 d . . . . .
Li4 Li 0.4662(3) 0.85629(14) 0.38767(9) 0.0374(9) Uani 1 1 d . . . . .
C62 C 0.3271(5) 0.5901(2) 0.31650(16) 0.142(2) Uani 1 1 d . . . . .
H62A H 0.366149 0.603832 0.298414 0.213 Uiso 1 1 calc R U . . .
H62B H 0.248627 0.58761 0.311493 0.213 Uiso 1 1 calc R U . . .
H62C H 0.356723 0.55881 0.320863 0.213 Uiso 1 1 calc R U . . .
Li3 Li 0.2381(4) 0.76135(18) 0.43581(12) 0.0522(11) Uani 1 1 d . . . . .
Li1 Li 0.7129(4) 0.79667(16) 0.32548(10) 0.0442(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7078(5) . ?
Ni1 C1 1.954(2) . ?
Ni1 C2 1.948(2) . ?
Ni1 C25 1.983(2) . ?
Ni1 C15 1.980(2) . ?
Ni1 Li2 2.612(4) . ?
Ni1 Li4 2.603(4) . ?
Ni1 Li1 2.395(4) . ?
Ni2 C1 1.963(2) . ?
Ni2 C2 1.963(2) . ?
Ni2 C35 1.973(2) . ?
Ni2 C45 1.968(2) . ?
Ni2 Li2 2.628(4) . ?
Ni2 Li4 2.606(4) . ?
Ni2 Li3 2.485(4) . ?
O4 C67 1.425(3) . ?
O4 C69 1.432(3) . ?
O4 Li4 1.950(4) . ?
O1 C55 1.430(4) . ?
O1 C57 1.410(4) . ?
O1 Li1 1.883(4) . ?
O2 C59 1.435(4) . ?
O2 C61 1.406(5) . ?
O2 Li2 1.978(4) . ?
O3 C63 1.420(4) . ?
O3 C65 1.422(4) . ?
O3 Li3 1.918(5) . ?
C1 C2 1.392(3) . ?
C1 C3 1.469(3) . ?
C1 Li2 2.127(5) . ?
C2 C9 1.466(3) . ?
C2 Li4 2.134(4) . ?
C3 C4 1.390(4) . ?
C3 C8 1.390(3) . ?
C3 Li2 2.719(5) . ?
C25 C26 1.416(3) . ?
C25 C30 1.414(3) . ?
C25 Li2 2.422(5) . ?
C25 Li1 2.214(5) . ?
C48 C49 1.386(3) . ?
C48 C47 1.390(3) . ?
C48 C51 1.540(3) . ?
C35 C40 1.412(3) . ?
C35 C36 1.409(3) . ?
C35 Li2 2.442(5) . ?
C35 Li3 2.148(5) . ?
C46 H46 0.95 . ?
C46 C45 1.414(3) . ?
C46 C47 1.393(3) . ?
C45 C50 1.416(3) . ?
C45 Li4 2.396(5) . ?
C45 Li3 2.191(5) . ?
C26 H26 0.95 . ?
C26 C27 1.383(3) . ?
C15 C20 1.420(3) . ?
C15 C16 1.413(3) . ?
C15 Li4 2.417(5) . ?
C15 Li1 2.224(5) . ?
C28 C29 1.386(3) . ?
C28 C27 1.396(3) . ?
C28 C31 1.534(3) . ?
C49 H49 0.95 . ?
C49 C50 1.393(3) . ?
C29 H29 0.95 . ?
C29 C30 1.391(3) . ?
C9 C14 1.405(4) . ?
C9 C10 1.387(4) . ?
C9 Li4 2.730(5) . ?
C38 C39 1.385(4) . ?
C38 C37 1.384(4) . ?
C38 C41 1.537(4) . ?
C47 H47 0.95 . ?
C19 H19 0.95 . ?
C19 C20 1.389(3) . ?
C19 C18 1.398(4) . ?
C20 H20 0.95 . ?
C27 H27 0.95 . ?
C18 C17 1.381(4) . ?
C18 C21 1.537(3) . ?
C50 H50 0.95 . ?
C50 Li3 2.473(6) . ?
C30 H30 0.95 . ?
C30 Li1 2.469(5) . ?
C16 H16 0.95 . ?
C16 C17 1.396(4) . ?
C16 Li1 2.501(5) . ?
C51 C54 1.529(4) . ?
C51 C53 1.531(4) . ?
C51 C52 1.518(4) . ?
C39 H39 0.95 . ?
C39 C40 1.388(4) . ?
C40 H40 0.95 . ?
C17 H17 0.95 . ?
C36 H36 0.95 . ?
C36 C37 1.388(4) . ?
C36 Li3 2.519(6) . ?
C31 C33 1.535(4) . ?
C31 C32 1.537(4) . ?
C31 C34 1.537(4) . ?
C37 H37 0.95 . ?
C4 H4 0.95 . ?
C4 C5 1.392(4) . ?
C21 C23 1.535(4) . ?
C21 C24 1.529(4) . ?
C21 C22 1.524(4) . ?
C41 C42 1.520(5) . ?
C41 C44 1.514(4) . ?
C41 C43 1.528(5) . ?
C14 H14 0.95 . ?
C14 C13 1.379(4) . ?
C10 H10 0.95 . ?
C10 C11 1.395(5) . ?
C6 H6 0.95 . ?
C6 C5 1.377(5) . ?
C6 C7 1.357(5) . ?
C8 H8 0.95 . ?
C8 C7 1.384(4) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C5 H5 0.95 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C67 C68 1.483(4) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C63 C64 1.474(5) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C69 C70 1.518(5) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C59 C60 1.489(5) . ?
C11 H11 0.95 . ?
C11 C12 1.373(6) . ?
C12 H12 0.95 . ?
C12 C13 1.376(6) . ?
C7 H7 0.95 . ?
C13 H13 0.95 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C55 C56 1.475(5) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C58 C57 1.509(6) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C65 C66 1.469(6) . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C61 C62 1.431(7) . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?

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
C1 Ni1 Ni2 46.41(6) . . ?
C1 Ni1 C25 108.86(9) . . ?
C1 Ni1 C15 150.86(9) . . ?
C1 Ni1 Li2 53.18(11) . . ?
C1 Ni1 Li4 90.68(11) . . ?
C1 Ni1 Li1 140.14(13) . . ?
C2 Ni1 Ni2 46.40(6) . . ?
C2 Ni1 C1 41.80(9) . . ?
C2 Ni1 C25 150.58(9) . . ?
C2 Ni1 C15 109.19(9) . . ?
C2 Ni1 Li2 90.55(11) . . ?
C2 Ni1 Li4 53.61(11) . . ?
C2 Ni1 Li1 140.25(13) . . ?
C25 Ni1 Ni2 116.23(6) . . ?
C25 Ni1 Li2 61.84(11) . . ?
C25 Ni1 Li4 146.21(11) . . ?
C25 Ni1 Li1 59.89(13) . . ?
C15 Ni1 Ni2 115.98(7) . . ?
C15 Ni1 C25 99.94(9) . . ?
C15 Ni1 Li2 146.33(12) . . ?
C15 Ni1 Li4 61.91(11) . . ?
C15 Ni1 Li1 60.21(13) . . ?
Li2 Ni1 Ni2 59.17(9) . . ?
Li4 Ni1 Ni2 58.73(9) . . ?
Li4 Ni1 Li2 116.61(13) . . ?
Li1 Ni1 Ni2 172.25(11) . . ?
Li1 Ni1 Li2 119.60(14) . . ?
Li1 Ni1 Li4 120.08(14) . . ?
C1 Ni2 Ni1 46.13(6) . . ?
C1 Ni2 C35 108.97(9) . . ?
C1 Ni2 C45 149.86(9) . . ?
C1 Ni2 Li2 52.82(11) . . ?
C1 Ni2 Li4 90.38(11) . . ?
C1 Ni2 Li3 146.75(14) . . ?
C2 Ni2 Ni1 45.96(7) . . ?
C2 Ni2 C1 41.53(9) . . ?
C2 Ni2 C35 150.37(9) . . ?
C2 Ni2 C45 108.44(9) . . ?
C2 Ni2 Li2 89.77(11) . . ?
C2 Ni2 Li4 53.47(11) . . ?
C2 Ni2 Li3 147.50(14) . . ?
C35 Ni2 Ni1 115.99(7) . . ?
C35 Ni2 Li2 62.23(11) . . ?
C35 Ni2 Li4 145.92(11) . . ?
C35 Ni2 Li3 56.20(13) . . ?
C45 Ni2 Ni1 115.56(7) . . ?
C45 Ni2 C35 100.79(9) . . ?
C45 Ni2 Li2 146.96(11) . . ?
C45 Ni2 Li4 61.31(11) . . ?
C45 Ni2 Li3 57.56(13) . . ?
Li2 Ni2 Ni1 58.60(9) . . ?
Li4 Ni2 Ni1 58.62(9) . . ?
Li4 Ni2 Li2 115.95(13) . . ?
Li3 Ni2 Ni1 164.00(13) . . ?
Li3 Ni2 Li2 117.95(15) . . ?
Li3 Ni2 Li4 118.55(14) . . ?
C67 O4 C69 115.3(2) . . ?
C67 O4 Li4 119.3(2) . . ?
C69 O4 Li4 123.8(2) . . ?
C55 O1 Li1 129.1(3) . . ?
C57 O1 C55 113.8(3) . . ?
C57 O1 Li1 115.9(2) . . ?
C59 O2 Li2 116.8(2) . . ?
C61 O2 C59 115.8(3) . . ?
C61 O2 Li2 123.1(2) . . ?
C63 O3 C65 113.1(3) . . ?
C63 O3 Li3 118.9(2) . . ?
C65 O3 Li3 123.2(3) . . ?
Ni1 C1 Ni2 87.46(8) . . ?
Ni1 C1 Li2 79.47(14) . . ?
Ni2 C1 Li2 79.84(13) . . ?
C2 C1 Ni1 68.88(13) . . ?
C2 C1 Ni2 69.21(12) . . ?
C2 C1 C3 127.5(2) . . ?
C2 C1 Li2 135.93(19) . . ?
C3 C1 Ni1 137.09(16) . . ?
C3 C1 Ni2 134.33(16) . . ?
C3 C1 Li2 96.56(18) . . ?
Ni1 C2 Ni2 87.64(9) . . ?
Ni1 C2 Li4 79.09(13) . . ?
Ni2 C2 Li4 78.89(13) . . ?
C1 C2 Ni1 69.33(13) . . ?
C1 C2 Ni2 69.26(12) . . ?
C1 C2 C9 127.7(2) . . ?
C1 C2 Li4 135.30(19) . . ?
C9 C2 Ni1 139.15(17) . . ?
C9 C2 Ni2 131.91(17) . . ?
C9 C2 Li4 96.88(18) . . ?
C1 C3 Li2 50.98(14) . . ?
C4 C3 C1 121.6(2) . . ?
C4 C3 C8 116.4(2) . . ?
C4 C3 Li2 116.63(19) . . ?
C8 C3 C1 122.0(2) . . ?
C8 C3 Li2 103.5(2) . . ?
Ni1 C25 Li2 71.96(12) . . ?
Ni1 C25 Li1 69.34(13) . . ?
C26 C25 Ni1 121.42(16) . . ?
C26 C25 Li2 95.46(18) . . ?
C26 C25 Li1 118.3(2) . . ?
C30 C25 Ni1 127.02(17) . . ?
C30 C25 C26 111.3(2) . . ?
C30 C25 Li2 108.99(19) . . ?
C30 C25 Li1 82.61(18) . . ?
Li1 C25 Li2 138.01(18) . . ?
C49 C48 C47 116.0(2) . . ?
C49 C48 C51 121.1(2) . . ?
C47 C48 C51 122.9(2) . . ?
Ni2 C35 Li2 72.15(12) . . ?
Ni2 C35 Li3 74.05(15) . . ?
C40 C35 Ni2 120.89(17) . . ?
C40 C35 Li2 98.30(18) . . ?
C40 C35 Li3 105.7(2) . . ?
C36 C35 Ni2 127.01(18) . . ?
C36 C35 C40 111.8(2) . . ?
C36 C35 Li2 106.53(19) . . ?
C36 C35 Li3 87.6(2) . . ?
Li3 C35 Li2 145.3(2) . . ?
C45 C46 H46 117.8 . . ?
C47 C46 H46 117.8 . . ?
C47 C46 C45 124.4(2) . . ?
Ni2 C45 Li4 72.59(11) . . ?
Ni2 C45 Li3 73.17(14) . . ?
C46 C45 Ni2 121.32(16) . . ?
C46 C45 C50 111.76(19) . . ?
C46 C45 Li4 92.49(17) . . ?
C46 C45 Li3 110.8(2) . . ?
C50 C45 Ni2 126.59(17) . . ?
C50 C45 Li4 112.19(18) . . ?
C50 C45 Li3 83.62(19) . . ?
Li3 C45 Li4 145.15(18) . . ?
C25 C26 H26 117.8 . . ?
C27 C26 C25 124.3(2) . . ?
C27 C26 H26 117.8 . . ?
Ni1 C15 Li4 71.81(12) . . ?
Ni1 C15 Li1 69.18(13) . . ?
C20 C15 Ni1 121.50(17) . . ?
C20 C15 Li4 95.28(17) . . ?
C20 C15 Li1 118.3(2) . . ?
C16 C15 Ni1 127.10(18) . . ?
C16 C15 C20 111.3(2) . . ?
C16 C15 Li4 108.24(19) . . ?
C16 C15 Li1 83.75(19) . . ?
Li1 C15 Li4 137.87(18) . . ?
C29 C28 C27 115.4(2) . . ?
C29 C28 C31 123.6(2) . . ?
C27 C28 C31 121.0(2) . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.9(2) . . ?
C50 C49 H49 119.1 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C2 C9 Li4 50.90(14) . . ?
C14 C9 C2 120.3(2) . . ?
C14 C9 Li4 117.75(18) . . ?
C10 C9 C2 122.8(2) . . ?
C10 C9 C14 116.9(3) . . ?
C10 C9 Li4 102.1(2) . . ?
C39 C38 C41 122.8(2) . . ?
C37 C38 C39 115.5(2) . . ?
C37 C38 C41 121.7(2) . . ?
C48 C47 C46 121.7(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C20 C19 H19 119 . . ?
C20 C19 C18 122.1(2) . . ?
C18 C19 H19 119 . . ?
C15 C20 H20 117.8 . . ?
C19 C20 C15 124.4(2) . . ?
C19 C20 H20 117.8 . . ?
C26 C27 C28 122.4(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C19 C18 C21 121.3(2) . . ?
C17 C18 C19 115.4(2) . . ?
C17 C18 C21 123.2(2) . . ?
C45 C50 H50 117.9 . . ?
C45 C50 Li3 61.71(17) . . ?
C49 C50 C45 124.2(2) . . ?
C49 C50 H50 117.9 . . ?
C49 C50 Li3 118.4(2) . . ?
Li3 C50 H50 89.9 . . ?
C25 C30 H30 117.5 . . ?
C25 C30 Li1 62.79(16) . . ?
C29 C30 C25 124.9(2) . . ?
C29 C30 H30 117.5 . . ?
C29 C30 Li1 125.4(2) . . ?
Li1 C30 H30 82.4 . . ?
C15 C16 H16 117.6 . . ?
C15 C16 Li1 62.09(16) . . ?
C17 C16 C15 124.8(2) . . ?
C17 C16 H16 117.6 . . ?
C17 C16 Li1 125.4(2) . . ?
Li1 C16 H16 83.1 . . ?
C54 C51 C48 110.1(2) . . ?
C54 C51 C53 108.7(3) . . ?
C53 C51 C48 108.7(2) . . ?
C52 C51 C48 112.6(2) . . ?
C52 C51 C54 107.8(3) . . ?
C52 C51 C53 108.8(3) . . ?
C38 C39 H39 119 . . ?
C38 C39 C40 122.1(2) . . ?
C40 C39 H39 119 . . ?
C35 C40 H40 117.9 . . ?
C39 C40 C35 124.2(2) . . ?
C39 C40 H40 117.9 . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H17 119 . . ?
C16 C17 H17 119 . . ?
C35 C36 H36 117.9 . . ?
C35 C36 Li3 58.42(17) . . ?
C37 C36 C35 124.2(2) . . ?
C37 C36 H36 117.9 . . ?
C37 C36 Li3 118.9(2) . . ?
Li3 C36 H36 92.5 . . ?
C28 C31 C33 112.2(2) . . ?
C28 C31 C32 108.9(2) . . ?
C28 C31 C34 110.4(2) . . ?
C33 C31 C32 108.2(2) . . ?
C33 C31 C34 107.7(2) . . ?
C32 C31 C34 109.5(2) . . ?
C38 C37 C36 122.2(2) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C3 C4 H4 119 . . ?
C3 C4 C5 122.0(3) . . ?
C5 C4 H4 119 . . ?
C23 C21 C18 111.8(2) . . ?
C24 C21 C18 108.6(2) . . ?
C24 C21 C23 107.8(2) . . ?
C22 C21 C18 110.2(2) . . ?
C22 C21 C23 108.1(2) . . ?
C22 C21 C24 110.4(3) . . ?
C42 C41 C38 108.8(3) . . ?
C42 C41 C43 108.9(3) . . ?
C44 C41 C38 112.4(2) . . ?
C44 C41 C42 108.6(3) . . ?
C44 C41 C43 108.2(3) . . ?
C43 C41 C38 109.8(2) . . ?
C9 C14 H14 119 . . ?
C13 C14 C9 121.9(3) . . ?
C13 C14 H14 119 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C67 H67A 108.7 . . ?
O4 C67 H67B 108.7 . . ?
O4 C67 C68 114.3(3) . . ?
H67A C67 H67B 107.6 . . ?
C68 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C63 H63A 109.8 . . ?
O3 C63 H63B 109.8 . . ?
O3 C63 C64 109.4(3) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 . . ?
O4 C69 H69A 109 . . ?
O4 C69 H69B 109 . . ?
O4 C69 C70 112.8(3) . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 H69A 109 . . ?
C70 C69 H69B 109 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C59 H59A 109 . . ?
O2 C59 H59B 109 . . ?
O2 C59 C60 112.7(3) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109 . . ?
C60 C59 H59B 109 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
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 . . ?
O1 C55 H55A 109.7 . . ?
O1 C55 H55B 109.7 . . ?
O1 C55 C56 110.0(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 C58 108.6(3) . . ?
O1 C57 H57A 110 . . ?
O1 C57 H57B 110 . . ?
C58 C57 H57A 110 . . ?
C58 C57 H57B 110 . . ?
H57A C57 H57B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O3 C65 H65A 109.5 . . ?
O3 C65 H65B 109.5 . . ?
O3 C65 C66 110.8(3) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C61 H61A 107.6 . . ?
O2 C61 H61B 107.6 . . ?
O2 C61 C62 118.7(5) . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 H61A 107.6 . . ?
C62 C61 H61B 107.6 . . ?
Ni1 Li2 Ni2 62.24(9) . . ?
Ni1 Li2 C3 73.49(12) . . ?
Ni2 Li2 C3 72.67(11) . . ?
O2 Li2 Ni1 147.2(2) . . ?
O2 Li2 Ni2 144.5(2) . . ?
O2 Li2 C1 127.4(2) . . ?
O2 Li2 C3 94.98(17) . . ?
O2 Li2 C25 110.51(19) . . ?
O2 Li2 C35 108.2(2) . . ?
C1 Li2 Ni1 47.35(10) . . ?
C1 Li2 Ni2 47.35(10) . . ?
C1 Li2 C3 32.46(9) . . ?
C1 Li2 C25 89.25(17) . . ?
C1 Li2 C35 88.77(16) . . ?
C25 Li2 Ni1 46.20(9) . . ?
C25 Li2 Ni2 104.75(16) . . ?
C25 Li2 C3 102.49(16) . . ?
C25 Li2 C35 132.30(19) . . ?
C35 Li2 Ni1 104.15(15) . . ?
C35 Li2 Ni2 45.62(9) . . ?
C35 Li2 C3 100.84(16) . . ?
Ni1 Li4 Ni2 62.65(9) . . ?
Ni1 Li4 C9 73.81(11) . . ?
Ni2 Li4 C9 71.99(11) . . ?
O4 Li4 Ni1 147.8(2) . . ?
O4 Li4 Ni2 143.9(2) . . ?
O4 Li4 C2 127.9(2) . . ?
O4 Li4 C45 106.49(18) . . ?
O4 Li4 C15 110.6(2) . . ?
O4 Li4 C9 95.69(17) . . ?
C2 Li4 Ni1 47.30(10) . . ?
C2 Li4 Ni2 47.65(10) . . ?
C2 Li4 C45 89.30(17) . . ?
C2 Li4 C15 89.20(16) . . ?
C2 Li4 C9 32.21(10) . . ?
C45 Li4 Ni1 105.29(16) . . ?
C45 Li4 Ni2 46.10(9) . . ?
C45 Li4 C15 133.6(2) . . ?
C45 Li4 C9 99.62(16) . . ?
C15 Li4 Ni1 46.28(9) . . ?
C15 Li4 Ni2 105.27(15) . . ?
C15 Li4 C9 103.25(16) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Ni2 Li3 C36 74.72(14) . . ?
O3 Li3 Ni2 159.5(3) . . ?
O3 Li3 C35 137.8(3) . . ?
O3 Li3 C45 133.1(3) . . ?
O3 Li3 C50 100.1(2) . . ?
O3 Li3 C36 105.6(2) . . ?
C35 Li3 Ni2 49.75(11) . . ?
C35 Li3 C45 88.79(19) . . ?
C35 Li3 C50 122.1(2) . . ?
C35 Li3 C36 33.98(11) . . ?
C45 Li3 Ni2 49.27(11) . . ?
C45 Li3 C50 34.67(11) . . ?
C45 Li3 C36 121.1(2) . . ?
C50 Li3 Ni2 75.41(15) . . ?
C50 Li3 C36 149.4(2) . . ?
Ni1 Li1 C30 77.67(14) . . ?
Ni1 Li1 C16 76.97(14) . . ?
Ni1 Li1 C58 144.9(2) . . ?
O1 Li1 Ni1 156.5(3) . . ?
O1 Li1 C25 139.5(2) . . ?
O1 Li1 C15 133.5(2) . . ?
O1 Li1 C30 105.7(2) . . ?
O1 Li1 C16 100.2(2) . . ?
O1 Li1 C58 58.46(16) . . ?
C25 Li1 Ni1 50.77(11) . . ?
C25 Li1 C15 86.27(17) . . ?
C25 Li1 C30 34.60(10) . . ?
C25 Li1 C16 120.20(19) . . ?
C25 Li1 C58 107.8(2) . . ?
C15 Li1 Ni1 50.61(11) . . ?
C15 Li1 C30 120.7(2) . . ?
C15 Li1 C16 34.16(11) . . ?
C15 Li1 C58 108.3(2) . . ?
C30 Li1 C16 153.8(2) . . ?
C30 Li1 C58 97.91(19) . . ?
C16 Li1 C58 99.04(19) . . ?

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 C1 C2 Ni2 -95.50(7) . . . . ?
Ni1 C1 C2 C9 136.9(2) . . . . ?
Ni1 C1 C2 Li4 -48.0(2) . . . . ?
Ni1 C1 C3 C4 -178.1(2) . . . . ?
Ni1 C1 C3 C8 0.3(4) . . . . ?
Ni1 C1 C3 Li2 81.6(2) . . . . ?
Ni1 C2 C9 C14 176.0(2) . . . . ?
Ni1 C2 C9 C10 -3.0(4) . . . . ?
Ni1 C2 C9 Li4 -81.3(3) . . . . ?
Ni1 C25 C26 C27 -174.74(19) . . . . ?
Ni1 C25 C30 C29 172.9(2) . . . . ?
Ni1 C25 C30 Li1 57.1(2) . . . . ?
Ni1 C15 C20 C19 175.28(19) . . . . ?
Ni1 C15 C16 C17 -173.4(2) . . . . ?
Ni1 C15 C16 Li1 -57.9(2) . . . . ?
Ni2 C1 C2 Ni1 95.50(7) . . . . ?
Ni2 C1 C2 C9 -127.6(2) . . . . ?
Ni2 C1 C2 Li4 47.5(2) . . . . ?
Ni2 C1 C3 C4 18.1(4) . . . . ?
Ni2 C1 C3 C8 -163.5(2) . . . . ?
Ni2 C1 C3 Li2 -82.2(2) . . . . ?
Ni2 C2 C9 C14 -21.5(3) . . . . ?
Ni2 C2 C9 C10 159.5(2) . . . . ?
Ni2 C2 C9 Li4 81.2(2) . . . . ?
Ni2 C35 C40 C39 174.7(2) . . . . ?
Ni2 C35 C36 C37 -173.4(2) . . . . ?
Ni2 C35 C36 Li3 -67.9(2) . . . . ?
Ni2 C45 C50 C49 170.2(2) . . . . ?
Ni2 C45 C50 Li3 63.5(2) . . . . ?
C1 C2 C9 C14 73.8(3) . . . . ?
C1 C2 C9 C10 -105.2(3) . . . . ?
C1 C2 C9 Li4 176.5(3) . . . . ?
C1 C3 C4 C5 178.7(3) . . . . ?
C1 C3 C8 C7 -179.3(3) . . . . ?
C2 C1 C3 C4 -79.0(3) . . . . ?
C2 C1 C3 C8 99.4(3) . . . . ?
C2 C1 C3 Li2 -179.3(3) . . . . ?
C2 C9 C14 C13 -179.6(3) . . . . ?
C2 C9 C10 C11 -179.3(3) . . . . ?
C3 C1 C2 Ni1 -133.9(2) . . . . ?
C3 C1 C2 Ni2 130.6(2) . . . . ?
C3 C1 C2 C9 3.0(4) . . . . ?
C3 C1 C2 Li4 178.1(2) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C8 C7 C6 0.4(6) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C48 C49 C50 C45 2.4(4) . . . . ?
C48 C49 C50 Li3 75.9(3) . . . . ?
C35 C36 C37 C38 -1.8(5) . . . . ?
C46 C45 C50 C49 -3.2(3) . . . . ?
C46 C45 C50 Li3 -109.9(2) . . . . ?
C45 C46 C47 C48 1.1(4) . . . . ?
C26 C25 C30 C29 -1.8(4) . . . . ?
C26 C25 C30 Li1 -117.6(2) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C28 C29 C30 C25 2.0(4) . . . . ?
C28 C29 C30 Li1 81.2(3) . . . . ?
C49 C48 C47 C46 -2.1(4) . . . . ?
C49 C48 C51 C54 -48.7(3) . . . . ?
C49 C48 C51 C53 70.3(3) . . . . ?
C49 C48 C51 C52 -169.0(3) . . . . ?
C29 C28 C27 C26 -1.0(4) . . . . ?
C29 C28 C31 C33 9.4(4) . . . . ?
C29 C28 C31 C32 -110.2(3) . . . . ?
C29 C28 C31 C34 129.6(3) . . . . ?
C9 C14 C13 C12 -1.2(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C38 C39 C40 C35 0.1(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C47 C48 C51 C54 133.6(3) . . . . ?
C47 C48 C51 C53 -107.3(3) . . . . ?
C47 C48 C51 C52 13.3(4) . . . . ?
C47 C46 C45 Ni2 -172.33(19) . . . . ?
C47 C46 C45 C50 1.5(3) . . . . ?
C47 C46 C45 Li4 116.6(2) . . . . ?
C47 C46 C45 Li3 -89.9(3) . . . . ?
C19 C18 C17 C16 -0.7(4) . . . . ?
C19 C18 C21 C23 170.4(2) . . . . ?
C19 C18 C21 C24 -70.8(3) . . . . ?
C19 C18 C21 C22 50.3(3) . . . . ?
C20 C15 C16 C17 2.6(4) . . . . ?
C20 C15 C16 Li1 118.0(2) . . . . ?
C20 C19 C18 C17 2.2(4) . . . . ?
C20 C19 C18 C21 179.2(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C27 C28 C31 C33 -172.5(2) . . . . ?
C27 C28 C31 C32 67.8(3) . . . . ?
C27 C28 C31 C34 -52.4(3) . . . . ?
C18 C19 C20 C15 -1.4(4) . . . . ?
C30 C25 C26 C27 0.2(3) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C51 C48 C49 C50 -177.4(2) . . . . ?
C51 C48 C47 C46 175.7(2) . . . . ?
C39 C38 C37 C36 2.1(4) . . . . ?
C39 C38 C41 C42 101.6(3) . . . . ?
C39 C38 C41 C44 -18.7(4) . . . . ?
C39 C38 C41 C43 -139.2(3) . . . . ?
C40 C35 C36 C37 0.4(4) . . . . ?
C40 C35 C36 Li3 105.9(2) . . . . ?
C17 C18 C21 C23 -12.8(3) . . . . ?
C17 C18 C21 C24 106.0(3) . . . . ?
C17 C18 C21 C22 -133.0(3) . . . . ?
C36 C35 C40 C39 0.4(4) . . . . ?
C31 C28 C29 C30 177.7(2) . . . . ?
C31 C28 C27 C26 -179.2(2) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C37 C38 C41 C42 -76.8(4) . . . . ?
C37 C38 C41 C44 162.9(3) . . . . ?
C37 C38 C41 C43 42.4(4) . . . . ?
C4 C3 C8 C7 -0.8(5) . . . . ?
C21 C18 C17 C16 -177.6(2) . . . . ?
C41 C38 C39 C40 -179.7(3) . . . . ?
C41 C38 C37 C36 -179.4(3) . . . . ?
C14 C9 C10 C11 1.7(4) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C8 C3 C4 C5 0.2(4) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C67 O4 C69 C70 60.2(4) . . . . ?
C63 O3 C65 C66 -178.7(4) . . . . ?
C69 O4 C67 C68 63.0(4) . . . . ?
C59 O2 C61 C62 -65.1(6) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
C7 C6 C5 C4 -1.1(5) . . . . ?
C55 O1 C57 C58 173.6(3) . . . . ?
C55 O1 Li1 Ni1 5.4(8) . . . . ?
C55 O1 Li1 C25 109.9(4) . . . . ?
C55 O1 Li1 C15 -83.9(4) . . . . ?
C55 O1 Li1 C30 100.6(3) . . . . ?
C55 O1 Li1 C16 -75.2(3) . . . . ?
C55 O1 Li1 C58 -169.7(3) . . . . ?
C57 O1 C55 C56 175.6(3) . . . . ?
C57 O1 Li1 Ni1 172.2(6) . . . . ?
C57 O1 Li1 C25 -83.3(5) . . . . ?
C57 O1 Li1 C15 82.8(4) . . . . ?
C57 O1 Li1 C30 -92.7(3) . . . . ?
C57 O1 Li1 C16 91.5(3) . . . . ?
C57 O1 Li1 C58 -2.9(3) . . . . ?
C65 O3 C63 C64 177.5(3) . . . . ?
C61 O2 C59 C60 -89.4(4) . . . . ?
Li2 O2 C59 C60 68.1(4) . . . . ?
Li2 O2 C61 C62 139.0(4) . . . . ?
Li2 C1 C2 Ni1 47.1(3) . . . . ?
Li2 C1 C2 Ni2 -48.4(3) . . . . ?
Li2 C1 C2 C9 -176.0(2) . . . . ?
Li2 C1 C2 Li4 -0.9(4) . . . . ?
Li2 C1 C3 C4 100.3(3) . . . . ?
Li2 C1 C3 C8 -81.3(3) . . . . ?
Li2 C3 C4 C5 -122.6(3) . . . . ?
Li2 C3 C8 C7 128.6(3) . . . . ?
Li2 C25 C26 C27 113.1(3) . . . . ?
Li2 C25 C30 C29 -105.8(3) . . . . ?
Li2 C25 C30 Li1 138.4(2) . . . . ?
Li2 C35 C40 C39 -111.2(3) . . . . ?
Li2 C35 C36 C37 106.8(3) . . . . ?
Li2 C35 C36 Li3 -147.7(2) . . . . ?
Li4 O4 C67 C68 -103.2(3) . . . . ?
Li4 O4 C69 C70 -134.3(3) . . . . ?
Li4 C2 C9 C14 -102.7(2) . . . . ?
Li4 C2 C9 C10 78.3(3) . . . . ?
Li4 C45 C50 C49 -105.5(3) . . . . ?
Li4 C45 C50 Li3 147.8(2) . . . . ?
Li4 C15 C20 C19 -112.8(2) . . . . ?
Li4 C15 C16 C17 106.0(3) . . . . ?
Li4 C15 C16 Li1 -138.5(2) . . . . ?
Li4 C9 C14 C13 121.5(3) . . . . ?
Li4 C9 C10 C11 -128.3(3) . . . . ?
Li3 O3 C63 C64 -26.0(4) . . . . ?
Li3 O3 C65 C66 25.9(5) . . . . ?
Li3 C35 C40 C39 94.1(3) . . . . ?
Li3 C35 C36 C37 -105.5(3) . . . . ?
Li3 C45 C50 C49 106.7(3) . . . . ?
Li3 C36 C37 C38 -71.4(4) . . . . ?
Li1 O1 C55 C56 -17.4(5) . . . . ?
Li1 O1 C57 C58 4.8(5) . . . . ?
Li1 C25 C26 C27 -92.8(3) . . . . ?
Li1 C25 C30 C29 115.8(3) . . . . ?
Li1 C15 C20 C19 93.5(3) . . . . ?
Li1 C15 C16 C17 -115.5(3) . . . . ?
Li1 C16 C17 C18 -80.0(3) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
