# Electronic Supplementary Material (ESI) for ChemComm.
# 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_22EH138_AMB-927
_database_code_depnum_ccdc_archive 'CCDC 2254773'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;

_audit_creation_date             2023-04-06T11:52:22-00:00

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

_chemical_formula_moiety         'C76 H130 Li10 O4'
_chemical_formula_sum            'C76 H130 Li10 O4'
_chemical_formula_weight         1177.19

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.2062(3)
_cell_length_b                   17.8835(2)
_cell_length_c                   19.3146(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8706.54(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    25641
_cell_measurement_theta_min      3.768
_cell_measurement_theta_max      79.643

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    0.898
_exptl_crystal_F_000             2592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0679
0 0 1 0.0886
0 0 -1 0.1209
1 1 -1 0.088
-1 -1 1 0.0844
0 1 -1 0.0883
0 -1 1 0.0842
1 1 1 0.0861
-1 -1 -1 0.1358
0 1 0 0.1166
0 -1 0 0.0959
1 -1 1 0.0986
-1 1 -1 0.0735
1 -1 0 0.0856
-1 1 0 0.0948
-1 0 -1 0.1218
1 0 1 0.1142
-1 1 1 0.0892
1 -1 -1 0.0941
-1 0 0 0.0545
1 0 0 0.0859
1 6 11 0.0671
1 0 -1 0.096
14 5 -3 0.0841
-15 -5 2 0.072
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
-0.9997 -0.0002 1.0002 -0.0905 0.0187 0.0395
0.0004 -0.0004 0.9997 -0.0408 -0.0018 0.0685
-0.0004 0.0004 -0.9997 0.0408 0.0018 -0.0685
0.9997 0.9999 -1.0000 0.1144 0.0624 -0.0230
-0.9997 -0.9999 1.0000 -0.1144 -0.0624 0.0230
-0.0003 1.0001 -0.9995 0.0647 0.0829 -0.0520
0.0003 -1.0001 0.9995 -0.0647 -0.0829 0.0520
1.0005 0.9992 0.9994 0.0328 0.0587 0.1140
-1.0005 -0.9992 -0.9994 -0.0328 -0.0587 -0.1140
0.0000 0.9997 0.0002 0.0239 0.0811 0.0165
-0.0000 -0.9997 -0.0002 -0.0239 -0.0811 -0.0165
1.0004 -1.0002 0.9990 -0.0150 -0.1035 0.0810
-1.0004 1.0002 -0.9990 0.0150 0.1035 -0.0810
1.0000 -0.9998 -0.0007 0.0258 -0.1016 0.0125
-1.0000 0.9998 0.0007 -0.0258 0.1016 -0.0125
-1.0004 0.0005 -0.9992 -0.0089 0.0224 -0.0975
1.0004 -0.0005 0.9992 0.0089 -0.0224 0.0975
-0.9996 0.9994 1.0003 -0.0665 0.0998 0.0560
0.9996 -0.9994 -1.0003 0.0665 -0.0998 -0.0560
-1.0001 0.0001 0.0005 -0.0497 0.0205 -0.0290
1.0001 -0.0001 -0.0005 0.0497 -0.0205 0.0290
0.5011 5.8009 10.8410 -0.2785 0.4406 0.8534
0.9997 0.0002 -1.0002 0.0905 -0.0187 -0.0395
14.3635 5.0542 -2.5193 0.9371 0.1198 0.3277
-14.5345 -5.0739 1.7901 -0.9164 -0.1166 -0.3830

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

_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.65691
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.949
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.672
_oxdiff_exptl_absorpt_empirical_full_min 0.721

#----------------------------------------------------------------------------#
#                   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      0.0496665
_diffrn_orient_matrix_ub_12      0.0239366
_diffrn_orient_matrix_ub_13      -0.0407936
_diffrn_orient_matrix_ub_21      -0.0205159
_diffrn_orient_matrix_ub_22      0.0811122
_diffrn_orient_matrix_ub_23      -0.0018101
_diffrn_orient_matrix_ub_31      0.0290376
_diffrn_orient_matrix_ub_32      0.016493
_diffrn_orient_matrix_ub_33      0.0685524
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_number            87773
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         74.492
_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             8901
_reflns_number_gt                6056
_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    -35.00  50.00   0.50    1.70    --  -23.00  41.00  79.00  170
  2  ω    -61.00  -3.00   0.50    1.70    --  -23.00 112.00 -60.00  116
  3  ω    -49.00  43.00   0.50    1.70    --  -23.00  84.00-142.00  184
  4  ω    -95.00 -11.00   0.50    1.70    --  -23.00 -41.00 -74.00  168
  5  ω     36.00 120.00   0.50    1.70    --   47.92  41.00  79.00  168
  6  ω    -21.00  74.00   0.50    1.70    --   47.92 -84.00  97.00  190
  7  ω    -24.00  43.00   0.50    1.70    --   47.92 -41.00 -74.00  134
  8  ω     25.00  86.00   0.50    1.70    --   47.92-112.00-152.00  122
  9  ω    101.00 177.00   0.50   20.00    --  113.25  84.00-142.00  152
 10  ω     42.00 139.00   0.50   20.00    --  113.25 -84.00  97.00  194
 11  ω     45.00 108.00   0.50   20.00    --  113.25-112.00-152.00  126
 12  ω    115.00 177.00   0.50   20.00    --  113.25  41.00  79.00  124
 13  ω    -67.00 -13.00   0.50    1.70    --  -23.00 125.00 150.00  108
 14  ω      8.00  35.00   0.50    1.70    --   47.92 -38.00-180.00   54
 15  ω     42.00 100.00   0.50   20.00    --  113.25 -94.00   0.00  116
 16  ω     63.00 100.00   0.50   20.00    --  113.25 -94.00  60.00   74
 17  ω     55.00  97.00   0.50   20.00    --  113.25 -77.00-120.00   84
 18  ω     42.00  67.00   0.50   20.00    --  113.25 -61.00 -30.00   50
 19  ω    102.00 135.00   0.50   20.00    --  113.25  27.00 -28.78   66
 20  ω    106.00 136.00   0.50   20.00    --  113.25  30.00-180.00   60
 21  ω    147.00 172.00   0.50   20.00    --  113.25  27.00 -28.78   50
 22  ω    120.00 163.00   0.50   20.00    --  113.25  55.00 -86.35   86
 23  ω     42.00  67.00   0.50   20.00    --  113.25 -61.00 150.00   50
 24  ω     43.00 105.00   0.50   20.00    --  113.25 -94.00  30.00  124
 25  ω     44.00  99.00   0.50   20.00    --  113.25 -94.00-150.00  110
 26  ω     97.00 176.00   0.50   20.00    --  113.25  61.00-120.00  158
 27  ω     42.00  67.00   0.50   20.00    --  113.25 -61.00-180.00   50
 28  ω     43.00  68.00   0.50   20.00    --  113.25 -61.00-120.00   50
 29  ω     53.00  98.00   0.50   20.00    --  113.25 -77.00-150.00   90
 30  ω     42.00 102.00   0.50   20.00    --  113.25 -94.00 -60.00  120
 31  ω     42.00  67.00   0.50   20.00    --  113.25 -61.00 -60.00   50
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_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)+(0.2000P)²+1.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8901
_refine_ls_number_parameters     571
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.107
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.3268
_refine_ls_wR_factor_gt          0.2962
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.31
_refine_diff_density_rms         0.045

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O1-C33A \\sim O1-C33 \\sim O1-C31A \\sim O1-C31
 with sigma of 0.002
 C16-C17 \\sim C17-C18 \\sim C18-C16 \\sim C16A-C17A \\sim C17A-C18A \\sim
C18A-C16A
 with sigma of 0.002
 C22-C23 \\sim C23-C24 \\sim C24-C22 \\sim C22A-C23A \\sim C23A-C24A \\sim
C24A-C22A
 with sigma of 0.001
 O2-C35A \\sim O2-C35 \\sim O2-C37
 with sigma of 0.002
3. Rigid bond restraints
 C16A, C15, C17A, C18A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32, O1, C31, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C15, C18, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32, C31A, O1, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C21, C24, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22A, C21, C24A, C23A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C3, C4, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C37, C35, O2, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C37, C35A, O2, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37, O2, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5A, C3, C6A, C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C9, C12, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12A, C9, C10A, C11A
 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(C34) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C33A)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C22A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.008
Uanis(C4A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C11A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
5. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(3)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(4)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(4)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(5)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(5)
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(6)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(6)
 Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(7)
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C33(H33A,H33B), C35(H35A,H35B), C31(H31A,H31B), C31A(H31C,
 H31D), C33A(H33C,H33D), C35A(H35C,H35D)
6.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C32(H32D,H32E,H32F), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C6(H6A,
 H6B,H6C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C23(H23A,
 H23B,H23C), C5(H5A,H5B,H5C), C34(H34A,H34B,H34C), C17(H17A,H17B,H17C),
 C36(H36A,H36B,H36C), C6A(H6AA,H6AB,H6AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C23A(H23D,H23E,H23F), C22A(H22D,H22E,H22F), C24A(H24D,H24E,H24F),
 C10A(H10D,H10E,H10F), C12A(H12D,H12E,H12F), C11A(H11D,H11E,H11F), C17A(H17D,
 H17E,H17F), C18A(H18D,H18E,H18F), C16A(H16D,H16E,H16F), C34A(H34D,H34E,H34F),
 C36A(H36D,H36E,H36F)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C30(H30A,H30B,
 H30C)
;

#----------------------------------------------------------------------------#
#                   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'
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
O1 O 0.64720(6) 0.59807(9) 0.47421(10) 0.0853(5) Uani 1 1 d D U . . .
O2 O 0.64798(6) 0.90801(9) 0.46495(11) 0.0928(6) Uani 1 1 d D U . . .
C25 C 0.44802(7) 0.74677(7) 0.31513(8) 0.0429(4) Uani 1 1 d . . . . .
C13 C 0.55966(6) 0.64886(8) 0.33081(7) 0.0444(4) Uani 1 1 d . . . . .
C19 C 0.55950(6) 0.84836(8) 0.32836(7) 0.0444(4) Uani 1 1 d . . . . .
C26 C 0.42190(7) 0.74556(8) 0.36784(8) 0.0440(4) Uani 1 1 d . . . . .
C7 C 0.56218(8) 0.75190(8) 0.48157(9) 0.0499(4) Uani 1 1 d . . . . .
C20 C 0.57871(8) 0.90100(9) 0.29742(9) 0.0537(4) Uani 1 1 d . . . . .
C8 C 0.55194(8) 0.75427(9) 0.54281(10) 0.0543(5) Uani 1 1 d . . . . .
C14 C 0.57873(8) 0.59353(9) 0.30426(9) 0.0555(5) Uani 1 1 d . . . . .
C27 C 0.39042(8) 0.74395(10) 0.43280(10) 0.0585(5) Uani 1 1 d . . . . .
C1 C 0.66910(8) 0.74938(8) 0.36298(11) 0.0566(5) Uani 1 1 d . . . . .
C2 C 0.71252(8) 0.74760(9) 0.33533(12) 0.0612(5) Uani 1 1 d . . . . .
C9 C 0.53953(12) 0.75699(12) 0.61836(11) 0.0764(6) Uani 1 1 d . U . . .
C3 C 0.76652(9) 0.74556(13) 0.30482(16) 0.0813(7) Uani 1 1 d . U . . .
C21 C 0.60299(11) 0.96339(12) 0.25785(13) 0.0810(6) Uani 1 1 d . U . . .
C29 C 0.40700(12) 0.67654(15) 0.47581(11) 0.0864(8) Uani 1 1 d . . . . .
H29A H 0.400074 0.630611 0.449645 0.13 Uiso 1 1 calc R U . . .
H29B H 0.386658 0.675701 0.51904 0.13 Uiso 1 1 calc R U . . .
H29C H 0.444945 0.679909 0.486423 0.13 Uiso 1 1 calc R U . . .
C28 C 0.40159(12) 0.81431(15) 0.47446(11) 0.0883(8) Uani 1 1 d . . . . .
H28A H 0.439795 0.818364 0.483085 0.132 Uiso 1 1 calc R U . . .
H28B H 0.382668 0.811772 0.518719 0.132 Uiso 1 1 calc R U . . .
H28C H 0.38951 0.858159 0.448428 0.132 Uiso 1 1 calc R U . . .
C32 C 0.56577(11) 0.53926(15) 0.50016(15) 0.0879(7) Uani 1 1 d . U . . .
H32A H 0.546199 0.511166 0.535452 0.132 Uiso 0.593(17) 1 calc R U P A 1
H32B H 0.546797 0.585714 0.489624 0.132 Uiso 0.593(17) 1 calc R U P A 1
H32C H 0.568778 0.509004 0.458038 0.132 Uiso 0.593(17) 1 calc R U P A 1
H32D H 0.549555 0.493374 0.518097 0.132 Uiso 0.407(17) 1 calc R U P A 2
H32E H 0.555632 0.581589 0.52954 0.132 Uiso 0.407(17) 1 calc R U P A 2
H32F H 0.553433 0.54812 0.452751 0.132 Uiso 0.407(17) 1 calc R U P A 2
C15 C 0.60346(12) 0.52788(13) 0.27056(15) 0.0898(7) Uani 1 1 d . U . . .
C38 C 0.56762(11) 0.97023(15) 0.48832(15) 0.0912(7) Uani 1 1 d . U . . .
H38A H 0.559826 0.973424 0.438696 0.137 Uiso 1 1 calc R U . . .
H38B H 0.552635 1.013832 0.512026 0.137 Uiso 1 1 calc R U . . .
H38C H 0.551894 0.924498 0.507294 0.137 Uiso 1 1 calc R U . . .
C30 C 0.33191(11) 0.7386(2) 0.41439(18) 0.1212(13) Uani 1 1 d . . . . .
H30A H 0.321249 0.783337 0.388619 0.182 Uiso 1 1 calc R U . . .
H30B H 0.31087 0.734828 0.456915 0.182 Uiso 1 1 calc R U . . .
H30C H 0.325889 0.694142 0.385769 0.182 Uiso 1 1 calc R U . . .
C37 C 0.62459(13) 0.9687(2) 0.4986(2) 0.1244(13) Uani 1 1 d D U . . .
H37A H 0.640222 1.015658 0.480755 0.149 Uiso 1 1 calc R U . . .
H37B H 0.632338 0.965647 0.548748 0.149 Uiso 1 1 calc R U . . .
C22 C 0.5808(6) 1.0392(10) 0.2913(8) 0.082(3) Uani 0.215(7) 1 d D U P B 1
H22A H 0.581437 1.035202 0.341849 0.123 Uiso 0.215(7) 1 calc R U P B 1
H22B H 0.603123 1.081271 0.276698 0.123 Uiso 0.215(7) 1 calc R U P B 1
H22C H 0.544296 1.047632 0.275642 0.123 Uiso 0.215(7) 1 calc R U P B 1
C24 C 0.6055(7) 0.9571(9) 0.1922(6) 0.109(4) Uani 0.215(7) 1 d D U P B 1
H24A H 0.622255 1.001843 0.172666 0.164 Uiso 0.215(7) 1 calc R U P B 1
H24B H 0.626508 0.912928 0.180187 0.164 Uiso 0.215(7) 1 calc R U P B 1
H24C H 0.569588 0.951873 0.173339 0.164 Uiso 0.215(7) 1 calc R U P B 1
C11 C 0.50596(19) 0.8250(2) 0.63452(15) 0.1112(13) Uani 0.828(5) 1 d . U P C 1
H11A H 0.473473 0.823603 0.606671 0.167 Uiso 0.828(5) 1 calc R U P C 1
H11B H 0.496675 0.824988 0.683786 0.167 Uiso 0.828(5) 1 calc R U P C 1
H11C H 0.526006 0.870436 0.623544 0.167 Uiso 0.828(5) 1 calc R U P C 1
C16 C 0.5905(3) 0.4561(5) 0.3064(4) 0.136(2) Uani 0.667(9) 1 d D U P D 1
H16A H 0.552009 0.452486 0.313046 0.205 Uiso 0.667(9) 1 calc R U P D 1
H16B H 0.602698 0.413948 0.278176 0.205 Uiso 0.667(9) 1 calc R U P D 1
H16C H 0.608195 0.454744 0.351572 0.205 Uiso 0.667(9) 1 calc R U P D 1
Li4 Li 0.52290(11) 0.74939(12) 0.37987(13) 0.0417(6) Uani 1 1 d . . . . .
Li3 Li 0.60251(13) 0.74784(13) 0.28370(15) 0.0478(6) Uani 1 1 d . . . . .
Li5 Li 0.5 0.81975(18) 0.25 0.0425(7) Uani 1 2 d S T P . .
Li6 Li 0.5 0.67409(19) 0.25 0.0437(8) Uani 1 2 d S T P . .
Li1 Li 0.61246(11) 0.67633(15) 0.41897(15) 0.0503(6) Uani 1 1 d . . . . .
C10 C 0.5072(2) 0.6879(2) 0.63832(16) 0.1197(15) Uani 0.828(5) 1 d . U P C 1
H10A H 0.47456 0.686345 0.610761 0.18 Uiso 0.828(5) 1 calc R U P C 1
H10B H 0.528151 0.642782 0.629389 0.18 Uiso 0.828(5) 1 calc R U P C 1
H10C H 0.498118 0.690339 0.687613 0.18 Uiso 0.828(5) 1 calc R U P C 1
Li2 Li 0.61249(11) 0.82500(15) 0.41654(15) 0.0514(6) Uani 1 1 d . . . . .
C33 C 0.70338(11) 0.5942(4) 0.4749(5) 0.1180(16) Uani 0.780(13) 1 d D U P A 1
H33A H 0.718219 0.619847 0.433813 0.142 Uiso 0.780(13) 1 calc R U P A 1
H33B H 0.715232 0.541472 0.474386 0.142 Uiso 0.780(13) 1 calc R U P A 1
C35 C 0.6998(3) 0.9195(9) 0.4409(8) 0.082(2) Uani 0.211(11) 1 d D U P E 1
H35A H 0.706255 0.973394 0.432928 0.099 Uiso 0.211(11) 1 calc R U P E 1
H35B H 0.705388 0.892446 0.396728 0.099 Uiso 0.211(11) 1 calc R U P E 1
C6 C 0.77110(17) 0.6770(3) 0.2516(3) 0.1029(14) Uani 0.649(6) 1 d . U P F 1
H6A H 0.742371 0.680174 0.217573 0.154 Uiso 0.649(6) 1 calc R U P F 1
H6B H 0.805374 0.679295 0.227785 0.154 Uiso 0.649(6) 1 calc R U P F 1
H6C H 0.768346 0.629772 0.277056 0.154 Uiso 0.649(6) 1 calc R U P F 1
C4 C 0.77356(17) 0.8119(3) 0.2516(3) 0.1015(14) Uani 0.649(6) 1 d . U P F 1
H4A H 0.744876 0.810213 0.217397 0.152 Uiso 0.649(6) 1 calc R U P F 1
H4B H 0.772394 0.859643 0.276396 0.152 Uiso 0.649(6) 1 calc R U P F 1
H4C H 0.807799 0.806857 0.228006 0.152 Uiso 0.649(6) 1 calc R U P F 1
C12 C 0.5882(2) 0.7588(3) 0.6599(2) 0.1382(18) Uani 0.828(5) 1 d . U P C 1
H12A H 0.579017 0.760549 0.70917 0.207 Uiso 0.828(5) 1 calc R U P C 1
H12B H 0.609226 0.713767 0.650564 0.207 Uiso 0.828(5) 1 calc R U P C 1
H12C H 0.608998 0.803201 0.647732 0.207 Uiso 0.828(5) 1 calc R U P C 1
C18 C 0.5745(3) 0.5221(3) 0.1946(2) 0.1088(16) Uani 0.667(9) 1 d D U P D 1
H18A H 0.536366 0.513758 0.200957 0.163 Uiso 0.667(9) 1 calc R U P D 1
H18B H 0.58007 0.568708 0.168965 0.163 Uiso 0.667(9) 1 calc R U P D 1
H18C H 0.589728 0.480264 0.168492 0.163 Uiso 0.667(9) 1 calc R U P D 1
C23 C 0.6657(4) 0.9681(6) 0.2939(8) 0.092(3) Uani 0.215(7) 1 d D U P B 1
H23A H 0.662687 0.972865 0.344307 0.138 Uiso 0.215(7) 1 calc R U P B 1
H23B H 0.685429 0.922483 0.282597 0.138 Uiso 0.215(7) 1 calc R U P B 1
H23C H 0.684532 1.01161 0.275275 0.138 Uiso 0.215(7) 1 calc R U P B 1
C5 C 0.8070(2) 0.7448(4) 0.3560(4) 0.126(2) Uani 0.649(6) 1 d . U P F 1
H5A H 0.84178 0.743457 0.333359 0.189 Uiso 0.649(6) 1 calc R U P F 1
H5B H 0.804268 0.789941 0.384508 0.189 Uiso 0.649(6) 1 calc R U P F 1
H5C H 0.802831 0.700482 0.385303 0.189 Uiso 0.649(6) 1 calc R U P F 1
C34 C 0.7211(4) 0.6311(7) 0.5381(6) 0.223(5) Uani 0.780(13) 1 d . U P A 1
H34A H 0.759891 0.629569 0.540507 0.335 Uiso 0.780(13) 1 calc R U P A 1
H34B H 0.709098 0.683189 0.53795 0.335 Uiso 0.780(13) 1 calc R U P A 1
H34C H 0.706125 0.605167 0.578341 0.335 Uiso 0.780(13) 1 calc R U P A 1
C17 C 0.6599(2) 0.5402(4) 0.2575(5) 0.143(2) Uani 0.667(9) 1 d D U P D 1
H17A H 0.67506 0.495847 0.235209 0.215 Uiso 0.667(9) 1 calc R U P D 1
H17B H 0.664304 0.583598 0.227042 0.215 Uiso 0.667(9) 1 calc R U P D 1
H17C H 0.678178 0.549425 0.301448 0.215 Uiso 0.667(9) 1 calc R U P D 1
C36 C 0.7343(7) 0.8918(10) 0.4924(10) 0.101(4) Uani 0.211(11) 1 d . U P E 1
H36A H 0.771183 0.898821 0.477534 0.152 Uiso 0.211(11) 1 calc R U P E 1
H36B H 0.728351 0.919056 0.535754 0.152 Uiso 0.211(11) 1 calc R U P E 1
H36C H 0.727488 0.838483 0.499722 0.152 Uiso 0.211(11) 1 calc R U P E 1
C6A C 0.7982(3) 0.6796(5) 0.3475(6) 0.104(3) Uani 0.351(6) 1 d . U P F 2
H6AA H 0.795217 0.688884 0.397356 0.156 Uiso 0.351(6) 1 calc R U P F 2
H6AB H 0.782559 0.630862 0.336478 0.156 Uiso 0.351(6) 1 calc R U P F 2
H6AC H 0.835698 0.679764 0.334088 0.156 Uiso 0.351(6) 1 calc R U P F 2
C4A C 0.7649(5) 0.7453(6) 0.2396(7) 0.128(3) Uani 0.351(6) 1 d . U P F 2
H4AA H 0.801129 0.743937 0.221136 0.192 Uiso 0.351(6) 1 calc R U P F 2
H4AB H 0.745403 0.70114 0.223613 0.192 Uiso 0.351(6) 1 calc R U P F 2
H4AC H 0.746978 0.790598 0.223232 0.192 Uiso 0.351(6) 1 calc R U P F 2
C5A C 0.7995(3) 0.8123(6) 0.3453(6) 0.115(3) Uani 0.351(6) 1 d . U P F 2
H5AA H 0.79695 0.804637 0.395382 0.173 Uiso 0.351(6) 1 calc R U P F 2
H5AB H 0.83684 0.810841 0.331178 0.173 Uiso 0.351(6) 1 calc R U P F 2
H5AC H 0.784291 0.861015 0.333194 0.173 Uiso 0.351(6) 1 calc R U P F 2
C23A C 0.65875(16) 0.9448(3) 0.2398(3) 0.144(2) Uani 0.785(7) 1 d D U P B 2
H23D H 0.674458 0.986234 0.213706 0.216 Uiso 0.785(7) 1 calc R U P B 2
H23E H 0.679142 0.936495 0.282313 0.216 Uiso 0.785(7) 1 calc R U P B 2
H23F H 0.65943 0.899323 0.211469 0.216 Uiso 0.785(7) 1 calc R U P B 2
C22A C 0.5971(3) 1.0359(3) 0.2948(3) 0.1245(18) Uani 0.785(7) 1 d D U P B 2
H22D H 0.613472 1.075803 0.267346 0.187 Uiso 0.785(7) 1 calc R U P B 2
H22E H 0.559307 1.046875 0.30127 0.187 Uiso 0.785(7) 1 calc R U P B 2
H22F H 0.614538 1.032829 0.340009 0.187 Uiso 0.785(7) 1 calc R U P B 2
C24A C 0.5707(2) 0.9704(2) 0.18634(16) 0.0957(12) Uani 0.785(7) 1 d D U P B 2
H24D H 0.585627 1.011174 0.158608 0.144 Uiso 0.785(7) 1 calc R U P B 2
H24E H 0.573526 0.923352 0.160549 0.144 Uiso 0.785(7) 1 calc R U P B 2
H24F H 0.533323 0.98087 0.196274 0.144 Uiso 0.785(7) 1 calc R U P B 2
C10A C 0.5702(9) 0.6906(11) 0.6503(9) 0.107(4) Uani 0.172(5) 1 d . U P C 2
H10D H 0.563825 0.689024 0.700322 0.16 Uiso 0.172(5) 1 calc R U P C 2
H10E H 0.558071 0.643822 0.629209 0.16 Uiso 0.172(5) 1 calc R U P C 2
H10F H 0.608277 0.696932 0.641617 0.16 Uiso 0.172(5) 1 calc R U P C 2
C12A C 0.5877(9) 0.8139(12) 0.6458(10) 0.112(5) Uani 0.172(5) 1 d . U P C 2
H12D H 0.584493 0.821133 0.695885 0.168 Uiso 0.172(5) 1 calc R U P C 2
H12E H 0.62228 0.791767 0.635105 0.168 Uiso 0.172(5) 1 calc R U P C 2
H12F H 0.584508 0.862363 0.622347 0.168 Uiso 0.172(5) 1 calc R U P C 2
C11A C 0.4778(11) 0.7577(12) 0.6379(13) 0.126(5) Uani 0.172(5) 1 d . U P C 2
H11D H 0.473821 0.759509 0.688323 0.19 Uiso 0.172(5) 1 calc R U P C 2
H11E H 0.460868 0.801704 0.617238 0.19 Uiso 0.172(5) 1 calc R U P C 2
H11F H 0.460878 0.712268 0.62001 0.19 Uiso 0.172(5) 1 calc R U P C 2
C17A C 0.6639(3) 0.5218(5) 0.3115(7) 0.109(3) Uani 0.333(9) 1 d D U P D 2
H17D H 0.658372 0.516985 0.361551 0.164 Uiso 0.333(9) 1 calc R U P D 2
H17E H 0.683164 0.478013 0.294348 0.164 Uiso 0.333(9) 1 calc R U P D 2
H17F H 0.684583 0.567092 0.30203 0.164 Uiso 0.333(9) 1 calc R U P D 2
C18A C 0.6132(7) 0.5345(7) 0.2013(5) 0.133(3) Uani 0.333(9) 1 d D U P D 2
H18D H 0.629453 0.488371 0.184137 0.199 Uiso 0.333(9) 1 calc R U P D 2
H18E H 0.579702 0.543399 0.176807 0.199 Uiso 0.333(9) 1 calc R U P D 2
H18F H 0.637286 0.576623 0.193282 0.199 Uiso 0.333(9) 1 calc R U P D 2
C16A C 0.5766(5) 0.4578(7) 0.2980(6) 0.102(3) Uani 0.333(9) 1 d D U P D 2
H16D H 0.572547 0.461769 0.348364 0.153 Uiso 0.333(9) 1 calc R U P D 2
H16E H 0.541578 0.452506 0.276544 0.153 Uiso 0.333(9) 1 calc R U P D 2
H16F H 0.598339 0.414008 0.28691 0.153 Uiso 0.333(9) 1 calc R U P D 2
C31 C 0.6203(2) 0.5575(6) 0.5268(4) 0.0901(18) Uani 0.593(17) 1 d D U P A 1
H31A H 0.617763 0.587964 0.569483 0.108 Uiso 0.593(17) 1 calc R U P A 1
H31B H 0.639832 0.510947 0.53777 0.108 Uiso 0.593(17) 1 calc R U P A 1
C31A C 0.6244(3) 0.5312(5) 0.5003(7) 0.082(2) Uani 0.407(17) 1 d D U P A 2
H31C H 0.637159 0.521879 0.548013 0.098 Uiso 0.407(17) 1 calc R U P A 2
H31D H 0.634954 0.488307 0.470987 0.098 Uiso 0.407(17) 1 calc R U P A 2
C33A C 0.6950(6) 0.6235(13) 0.5051(10) 0.101(4) Uani 0.220(13) 1 d D U P A 2
H33C H 0.721283 0.624189 0.466979 0.122 Uiso 0.220(13) 1 calc R U P A 2
H33D H 0.688338 0.676573 0.516868 0.122 Uiso 0.220(13) 1 calc R U P A 2
C34A C 0.7217(10) 0.5953(14) 0.5605(11) 0.131(6) Uani 0.220(13) 1 d . U P A 2
H34D H 0.753494 0.625472 0.569098 0.197 Uiso 0.220(13) 1 calc R U P A 2
H34E H 0.698734 0.596612 0.60141 0.197 Uiso 0.220(13) 1 calc R U P A 2
H34F H 0.732108 0.543547 0.550871 0.197 Uiso 0.220(13) 1 calc R U P A 2
C35A C 0.70269(13) 0.9041(4) 0.4774(5) 0.132(2) Uani 0.789(11) 1 d D U P E 2
H35C H 0.718888 0.951584 0.461814 0.159 Uiso 0.789(11) 1 calc R U P E 2
H35D H 0.717514 0.86367 0.448172 0.159 Uiso 0.789(11) 1 calc R U P E 2
C36A C 0.7190(4) 0.8908(5) 0.5476(7) 0.216(4) Uani 0.789(11) 1 d . U P E 2
H36D H 0.757865 0.889231 0.549831 0.324 Uiso 0.789(11) 1 calc R U P E 2
H36E H 0.705898 0.931261 0.577238 0.324 Uiso 0.789(11) 1 calc R U P E 2
H36F H 0.704519 0.843026 0.563547 0.324 Uiso 0.789(11) 1 calc R U P E 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
O1 Li1 1.966(3) . ?
O1 C33 1.418(3) . ?
O1 C31 1.421(3) . ?
O1 C31A 1.419(3) . ?
O1 C33A 1.420(3) . ?
O2 C37 1.395(2) . ?
O2 Li2 1.969(3) . ?
O2 C35 1.401(3) . ?
O2 C35A 1.402(3) . ?
C25 C26 1.213(2) . ?
C25 Li4 2.265(3) . ?
C25 Li3 2.295(3) 3_655 ?
C25 Li5 2.237(2) . ?
C25 Li6 2.234(2) . ?
C13 C14 1.214(2) . ?
C13 Li4 2.234(3) . ?
C13 Li3 2.264(3) . ?
C13 Li6 2.2139(16) . ?
C13 Li1 2.216(3) . ?
C19 C20 1.216(2) . ?
C19 Li4 2.230(3) . ?
C19 Li3 2.269(3) . ?
C19 Li5 2.1914(17) . ?
C19 Li2 2.204(3) . ?
C26 C27 1.485(2) . ?
C26 Li4 2.557(3) . ?
C7 C8 1.212(3) . ?
C7 Li4 2.200(3) . ?
C7 Li1 2.212(3) . ?
C7 Li2 2.212(3) . ?
C20 C21 1.485(2) . ?
C20 Li5 2.624(3) . ?
C8 C9 1.493(3) . ?
C14 C15 1.480(3) . ?
C14 Li6 2.667(3) . ?
C27 C29 1.523(3) . ?
C27 C28 1.520(3) . ?
C27 C30 1.520(4) . ?
C1 C2 1.218(3) . ?
C1 Li3 2.272(4) . ?
C1 Li1 2.217(3) . ?
C1 Li2 2.222(3) . ?
C2 C3 1.484(3) . ?
C9 C11 1.514(4) . ?
C9 C10 1.530(4) . ?
C9 C12 1.467(5) . ?
C9 C10A 1.545(17) . ?
C9 C12A 1.670(18) . ?
C9 C11A 1.60(3) . ?
C3 C6 1.603(5) . ?
C3 C4 1.579(5) . ?
C3 C5 1.420(6) . ?
C3 C6A 1.646(8) . ?
C3 C4A 1.261(13) . ?
C3 C5A 1.651(9) . ?
C21 C22 1.603(12) . ?
C21 C24 1.274(11) . ?
C21 C23 1.729(11) . ?
C21 C23A 1.486(5) . ?
C21 C22A 1.488(5) . ?
C21 C24A 1.608(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C32 H32D 0.98 . ?
C32 H32E 0.98 . ?
C32 H32F 0.98 . ?
C32 C31 1.504(7) . ?
C32 C31A 1.485(9) . ?
C15 C16 1.495(7) . ?
C15 C18 1.642(6) . ?
C15 C17 1.462(6) . ?
C15 C17A 1.720(9) . ?
C15 C18A 1.365(8) . ?
C15 C16A 1.520(9) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C38 C37 1.450(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
Li4 Li3 2.734(4) . ?
Li4 Li5 2.865(3) . ?
Li4 Li6 2.905(3) . ?
Li4 Li1 2.715(4) . ?
Li4 Li2 2.726(4) . ?
Li3 Li5 2.959(3) . ?
Li3 Li6 2.973(3) . ?
Li3 Li1 2.920(4) . ?
Li3 Li2 2.924(4) . ?
Li5 Li6 2.605(5) . ?
Li1 Li2 2.659(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C33 C34 1.456(12) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C35 C36 1.413(18) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C6A H6AA 0.98 . ?
C6A H6AB 0.98 . ?
C6A H6AC 0.98 . ?
C4A H4AA 0.98 . ?
C4A H4AB 0.98 . ?
C4A H4AC 0.98 . ?
C5A H5AA 0.98 . ?
C5A H5AB 0.98 . ?
C5A H5AC 0.98 . ?
C23A H23D 0.98 . ?
C23A H23E 0.98 . ?
C23A H23F 0.98 . ?
C22A H22D 0.98 . ?
C22A H22E 0.98 . ?
C22A H22F 0.98 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C10A H10D 0.98 . ?
C10A H10E 0.98 . ?
C10A H10F 0.98 . ?
C12A H12D 0.98 . ?
C12A H12E 0.98 . ?
C12A H12F 0.98 . ?
C11A H11D 0.98 . ?
C11A H11E 0.98 . ?
C11A H11F 0.98 . ?
C17A H17D 0.98 . ?
C17A H17E 0.98 . ?
C17A H17F 0.98 . ?
C18A H18D 0.98 . ?
C18A H18E 0.98 . ?
C18A H18F 0.98 . ?
C16A H16D 0.98 . ?
C16A H16E 0.98 . ?
C16A H16F 0.98 . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C33A C34A 1.36(2) . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
C35A H35C 0.99 . ?
C35A H35D 0.99 . ?
C35A C36A 1.436(9) . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 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
C33 O1 Li1 119.0(2) . . ?
C33 O1 C31 116.4(4) . . ?
C31 O1 Li1 122.6(3) . . ?
C31A O1 Li1 127.8(3) . . ?
C31A O1 C33A 117.7(8) . . ?
C33A O1 Li1 112.2(8) . . ?
C37 O2 Li2 127.96(18) . . ?
C37 O2 C35 115.8(7) . . ?
C37 O2 C35A 112.0(3) . . ?
C35 O2 Li2 112.1(7) . . ?
C35A O2 Li2 119.4(2) . . ?
C26 C25 Li4 89.39(13) . . ?
C26 C25 Li3 113.41(15) . 3_655 ?
C26 C25 Li5 143.19(13) . . ?
C26 C25 Li6 141.36(13) . . ?
Li4 C25 Li3 157.17(13) . 3_655 ?
Li5 C25 Li4 79.06(8) . . ?
Li5 C25 Li3 81.51(9) . 3_655 ?
Li6 C25 Li4 80.45(8) . . ?
Li6 C25 Li3 82.06(9) . 3_655 ?
Li6 C25 Li5 71.28(12) . . ?
C14 C13 Li4 178.76(17) . . ?
C14 C13 Li3 106.19(15) . . ?
C14 C13 Li6 97.89(14) . . ?
C14 C13 Li1 105.52(15) . . ?
Li4 C13 Li3 74.87(11) . . ?
Li6 C13 Li4 81.56(11) . . ?
Li6 C13 Li3 83.19(11) . . ?
Li6 C13 Li1 154.74(13) . . ?
Li1 C13 Li4 75.21(11) . . ?
Li1 C13 Li3 81.32(11) . . ?
C20 C19 Li4 177.03(15) . . ?
C20 C19 Li3 103.67(14) . . ?
C20 C19 Li5 96.53(13) . . ?
C20 C19 Li2 106.58(15) . . ?
Li4 C19 Li3 74.84(11) . . ?
Li5 C19 Li4 80.78(11) . . ?
Li5 C19 Li3 83.08(11) . . ?
Li5 C19 Li2 154.71(13) . . ?
Li2 C19 Li4 75.85(11) . . ?
Li2 C19 Li3 81.62(12) . . ?
C25 C26 C27 179.42(19) . . ?
C25 C26 Li4 62.31(12) . . ?
C27 C26 Li4 117.12(13) . . ?
C8 C7 Li4 140.95(18) . . ?
C8 C7 Li1 132.61(15) . . ?
C8 C7 Li2 130.98(15) . . ?
Li4 C7 Li1 75.96(11) . . ?
Li4 C7 Li2 76.29(11) . . ?
Li1 C7 Li2 73.89(13) . . ?
C19 C20 C21 178.0(2) . . ?
C19 C20 Li5 56.07(11) . . ?
C21 C20 Li5 123.24(15) . . ?
C7 C8 C9 179.8(3) . . ?
C13 C14 C15 177.8(2) . . ?
C13 C14 Li6 55.31(11) . . ?
C15 C14 Li6 124.69(16) . . ?
C26 C27 C29 109.25(16) . . ?
C26 C27 C28 109.40(15) . . ?
C26 C27 C30 108.79(19) . . ?
C28 C27 C29 108.4(2) . . ?
C28 C27 C30 110.8(2) . . ?
C30 C27 C29 110.1(2) . . ?
C2 C1 Li3 111.59(19) . . ?
C2 C1 Li1 141.00(15) . . ?
C2 C1 Li2 142.86(15) . . ?
Li1 C1 Li3 81.13(12) . . ?
Li1 C1 Li2 73.61(13) . . ?
Li2 C1 Li3 81.17(12) . . ?
C1 C2 C3 177.4(3) . . ?
C8 C9 C11 110.17(19) . . ?
C8 C9 C10 109.37(19) . . ?
C8 C9 C10A 105.1(7) . . ?
C8 C9 C12A 100.2(7) . . ?
C8 C9 C11A 115.7(10) . . ?
C11 C9 C10 107.4(4) . . ?
C12 C9 C8 111.1(3) . . ?
C12 C9 C11 109.7(3) . . ?
C12 C9 C10 109.0(3) . . ?
C10A C9 C12A 88.7(13) . . ?
C10A C9 C11A 113.5(12) . . ?
C11A C9 C12A 128.8(12) . . ?
C2 C3 C6 109.8(2) . . ?
C2 C3 C4 110.1(2) . . ?
C2 C3 C6A 105.3(3) . . ?
C2 C3 C5A 104.9(4) . . ?
C4 C3 C6 98.6(4) . . ?
C5 C3 C2 112.5(3) . . ?
C5 C3 C6 112.7(4) . . ?
C5 C3 C4 112.3(4) . . ?
C6A C3 C5A 92.1(7) . . ?
C4A C3 C2 111.6(6) . . ?
C4A C3 C6A 120.9(6) . . ?
C4A C3 C5A 119.4(7) . . ?
C20 C21 C22 106.6(8) . . ?
C20 C21 C23 101.9(4) . . ?
C20 C21 C23A 110.0(2) . . ?
C20 C21 C22A 111.5(3) . . ?
C20 C21 C24A 107.0(2) . . ?
C22 C21 C23 96.6(6) . . ?
C24 C21 C20 117.8(7) . . ?
C24 C21 C22 119.5(9) . . ?
C24 C21 C23 111.1(6) . . ?
C23A C21 C22A 113.7(3) . . ?
C23A C21 C24A 107.1(2) . . ?
C22A C21 C24A 107.1(3) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C31A C32 H32D 109.5 . . ?
C31A C32 H32E 109.5 . . ?
C31A C32 H32F 109.5 . . ?
C14 C15 C16 112.7(4) . . ?
C14 C15 C18 104.8(3) . . ?
C14 C15 C17A 102.7(3) . . ?
C14 C15 C16A 108.2(6) . . ?
C16 C15 C18 105.2(3) . . ?
C17 C15 C14 111.5(3) . . ?
C17 C15 C16 115.0(4) . . ?
C17 C15 C18 106.7(3) . . ?
C18A C15 C14 115.9(5) . . ?
C18A C15 C17A 107.3(5) . . ?
C18A C15 C16A 119.6(6) . . ?
C16A C15 C17A 100.5(5) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C37 C38 111.7(2) . . ?
O2 C37 H37A 109.3 . . ?
O2 C37 H37B 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
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 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 Li4 C26 28.30(7) . . ?
C25 Li4 Li3 103.67(12) . . ?
C25 Li4 Li5 50.04(7) . . ?
C25 Li4 Li6 49.31(7) . . ?
C25 Li4 Li1 146.77(12) . . ?
C25 Li4 Li2 147.60(12) . . ?
C13 Li4 C25 95.44(11) . . ?
C13 Li4 C26 110.66(11) . . ?
C13 Li4 Li3 53.08(8) . . ?
C13 Li4 Li5 93.76(11) . . ?
C13 Li4 Li6 48.93(7) . . ?
C13 Li4 Li1 52.11(9) . . ?
C13 Li4 Li2 99.55(12) . . ?
C19 Li4 C25 96.60(11) . . ?
C19 Li4 C13 106.14(13) . . ?
C19 Li4 C26 113.12(11) . . ?
C19 Li4 Li3 53.23(8) . . ?
C19 Li4 Li5 49.02(8) . . ?
C19 Li4 Li6 93.72(10) . . ?
C19 Li4 Li1 99.33(12) . . ?
C19 Li4 Li2 51.64(9) . . ?
C26 Li4 Li3 131.95(13) . . ?
C26 Li4 Li5 74.43(8) . . ?
C26 Li4 Li6 73.22(8) . . ?
C26 Li4 Li1 147.13(11) . . ?
C26 Li4 Li2 149.50(11) . . ?
C7 Li4 C25 150.28(15) . . ?
C7 Li4 C13 102.03(12) . . ?
C7 Li4 C19 101.30(12) . . ?
C7 Li4 C26 121.98(13) . . ?
C7 Li4 Li3 106.05(13) . . ?
C7 Li4 Li5 149.70(12) . . ?
C7 Li4 Li6 150.43(12) . . ?
C7 Li4 Li1 52.22(10) . . ?
C7 Li4 Li2 52.06(10) . . ?
Li3 Li4 Li5 63.74(8) . . ?
Li3 Li4 Li6 63.55(8) . . ?
Li5 Li4 Li6 53.67(10) . . ?
Li1 Li4 Li3 64.79(10) . . ?
Li1 Li4 Li5 128.49(12) . . ?
Li1 Li4 Li6 100.51(10) . . ?
Li1 Li4 Li2 58.52(11) . . ?
Li2 Li4 Li3 64.76(10) . . ?
Li2 Li4 Li5 100.17(10) . . ?
Li2 Li4 Li6 128.24(12) . . ?
C25 Li3 Li4 99.09(13) 3_655 . ?
C25 Li3 Li5 48.39(7) 3_655 . ?
C25 Li3 Li6 48.08(7) 3_655 . ?
C25 Li3 Li1 142.03(13) 3_655 . ?
C25 Li3 Li2 141.41(13) 3_655 . ?
C13 Li3 C25 93.61(12) . 3_655 ?
C13 Li3 C19 103.81(14) . . ?
C13 Li3 C1 95.22(12) . . ?
C13 Li3 Li4 52.05(9) . . ?
C13 Li3 Li5 90.67(12) . . ?
C13 Li3 Li6 47.68(8) . . ?
C13 Li3 Li1 48.62(8) . . ?
C13 Li3 Li2 93.29(12) . . ?
C19 Li3 C25 93.31(12) . 3_655 ?
C19 Li3 C1 95.00(12) . . ?
C19 Li3 Li4 51.92(9) . . ?
C19 Li3 Li5 47.33(8) . . ?
C19 Li3 Li6 91.12(12) . . ?
C19 Li3 Li1 92.74(11) . . ?
C19 Li3 Li2 48.22(8) . . ?
C1 Li3 C25 166.08(17) . 3_655 ?
C1 Li3 Li4 94.83(12) . . ?
C1 Li3 Li5 142.02(13) . . ?
C1 Li3 Li6 142.65(13) . . ?
C1 Li3 Li1 48.61(9) . . ?
C1 Li3 Li2 48.66(9) . . ?
Li4 Li3 Li5 60.28(8) . . ?
Li4 Li3 Li6 61.02(8) . . ?
Li4 Li3 Li1 57.29(10) . . ?
Li4 Li3 Li2 57.47(10) . . ?
Li5 Li3 Li6 52.10(10) . . ?
Li1 Li3 Li5 117.54(12) . . ?
Li1 Li3 Li6 94.37(10) . . ?
Li1 Li3 Li2 54.14(10) . . ?
Li2 Li3 Li5 93.62(10) . . ?
Li2 Li3 Li6 118.44(12) . . ?
C25 Li5 C25 108.60(15) 3_655 . ?
C25 Li5 C20 124.73(5) . . ?
C25 Li5 C20 124.73(5) 3_655 3_655 ?
C25 Li5 C20 94.39(6) . 3_655 ?
C25 Li5 C20 94.39(6) 3_655 . ?
C25 Li5 Li4 50.90(8) 3_655 3_655 ?
C25 Li5 Li4 50.90(8) . . ?
C25 Li5 Li4 96.78(11) . 3_655 ?
C25 Li5 Li4 96.78(11) 3_655 . ?
C25 Li5 Li3 50.10(7) . 3_655 ?
C25 Li5 Li3 50.10(7) 3_655 . ?
C25 Li5 Li3 97.71(11) . . ?
C25 Li5 Li3 97.71(11) 3_655 3_655 ?
C25 Li5 Li6 54.30(8) . . ?
C25 Li5 Li6 54.30(8) 3_655 . ?
C19 Li5 C25 98.55(7) 3_655 3_655 ?
C19 Li5 C25 98.55(7) . . ?
C19 Li5 C25 97.11(7) . 3_655 ?
C19 Li5 C25 97.11(7) 3_655 . ?
C19 Li5 C19 153.00(18) 3_655 . ?
C19 Li5 C20 129.00(14) 3_655 . ?
C19 Li5 C20 27.40(6) 3_655 3_655 ?
C19 Li5 C20 27.40(6) . . ?
C19 Li5 C20 129.00(14) . 3_655 ?
C19 Li5 Li4 147.69(9) 3_655 . ?
C19 Li5 Li4 147.69(9) . 3_655 ?
C19 Li5 Li4 50.20(7) . . ?
C19 Li5 Li4 50.20(7) 3_655 3_655 ?
C19 Li5 Li3 49.59(7) 3_655 3_655 ?
C19 Li5 Li3 148.34(9) . 3_655 ?
C19 Li5 Li3 148.34(9) 3_655 . ?
C19 Li5 Li3 49.59(7) . . ?
C19 Li5 Li6 103.50(9) 3_655 . ?
C19 Li5 Li6 103.50(9) . . ?
C20 Li5 C20 112.76(14) . 3_655 ?
C20 Li5 Li4 134.51(7) 3_655 . ?
C20 Li5 Li4 134.52(7) . 3_655 ?
C20 Li5 Li4 77.60(6) 3_655 3_655 ?
C20 Li5 Li4 77.60(6) . . ?
C20 Li5 Li3 167.88(10) . 3_655 ?
C20 Li5 Li3 167.88(10) 3_655 . ?
C20 Li5 Li3 60.24(6) . . ?
C20 Li5 Li3 60.24(6) 3_655 3_655 ?
Li4 Li5 Li4 127.90(15) 3_655 . ?
Li4 Li5 Li3 55.98(9) 3_655 3_655 ?
Li4 Li5 Li3 55.98(9) . . ?
Li4 Li5 Li3 100.24(10) . 3_655 ?
Li4 Li5 Li3 100.24(10) 3_655 . ?
Li3 Li5 Li3 128.47(15) 3_655 . ?
Li6 Li5 C20 123.62(7) . . ?
Li6 Li5 C20 123.62(7) . 3_655 ?
Li6 Li5 Li4 63.95(7) . . ?
Li6 Li5 Li4 63.95(7) . 3_655 ?
Li6 Li5 Li3 64.24(7) . . ?
Li6 Li5 Li3 64.24(7) . 3_655 ?
C25 Li6 C25 108.83(16) . 3_655 ?
C25 Li6 C14 95.69(6) . 3_655 ?
C25 Li6 C14 121.98(5) . . ?
C25 Li6 C14 95.69(6) 3_655 . ?
C25 Li6 C14 121.98(5) 3_655 3_655 ?
C25 Li6 Li4 50.24(8) 3_655 3_655 ?
C25 Li6 Li4 95.74(11) . 3_655 ?
C25 Li6 Li4 50.24(8) . . ?
C25 Li6 Li4 95.74(11) 3_655 . ?
C25 Li6 Li3 97.37(11) . . ?
C25 Li6 Li3 49.86(7) . 3_655 ?
C25 Li6 Li3 97.37(11) 3_655 3_655 ?
C25 Li6 Li3 49.86(7) 3_655 . ?
C25 Li6 Li5 54.41(8) 3_655 . ?
C25 Li6 Li5 54.42(8) . . ?
C13 Li6 C25 96.73(7) . 3_655 ?
C13 Li6 C25 96.73(7) 3_655 . ?
C13 Li6 C25 96.89(7) 3_655 3_655 ?
C13 Li6 C25 96.89(7) . . ?
C13 Li6 C13 156.48(18) . 3_655 ?
C13 Li6 C14 26.80(6) . . ?
C13 Li6 C14 132.25(14) . 3_655 ?
C13 Li6 C14 26.79(6) 3_655 3_655 ?
C13 Li6 C14 132.25(14) 3_655 . ?
C13 Li6 Li4 146.95(10) 3_655 . ?
C13 Li6 Li4 49.51(7) . . ?
C13 Li6 Li4 146.96(10) . 3_655 ?
C13 Li6 Li4 49.51(7) 3_655 3_655 ?
C13 Li6 Li3 49.13(7) . . ?
C13 Li6 Li3 146.63(9) . 3_655 ?
C13 Li6 Li3 49.13(7) 3_655 3_655 ?
C13 Li6 Li3 146.63(9) 3_655 . ?
C13 Li6 Li5 101.76(9) . . ?
C13 Li6 Li5 101.76(9) 3_655 . ?
C14 Li6 C14 114.60(14) 3_655 . ?
C14 Li6 Li4 137.53(7) 3_655 . ?
C14 Li6 Li4 137.53(7) . 3_655 ?
C14 Li6 Li4 76.30(6) 3_655 3_655 ?
C14 Li6 Li4 76.30(6) . . ?
C14 Li6 Li3 166.51(9) 3_655 . ?
C14 Li6 Li3 60.46(6) . . ?
C14 Li6 Li3 166.51(9) . 3_655 ?
C14 Li6 Li3 60.46(6) 3_655 3_655 ?
Li4 Li6 Li4 124.76(15) 3_655 . ?
Li4 Li6 Li3 55.43(8) 3_655 3_655 ?
Li4 Li6 Li3 55.43(9) . . ?
Li4 Li6 Li3 98.98(10) . 3_655 ?
Li4 Li6 Li3 98.98(10) 3_655 . ?
Li3 Li6 Li3 127.33(15) 3_655 . ?
Li5 Li6 C14 122.70(7) . 3_655 ?
Li5 Li6 C14 122.70(7) . . ?
Li5 Li6 Li4 62.38(7) . . ?
Li5 Li6 Li4 62.38(7) . 3_655 ?
Li5 Li6 Li3 63.66(7) . 3_655 ?
Li5 Li6 Li3 63.66(7) . . ?
O1 Li1 C13 121.78(15) . . ?
O1 Li1 C7 113.17(15) . . ?
O1 Li1 C1 113.42(14) . . ?
O1 Li1 Li4 149.76(16) . . ?
O1 Li1 Li3 146.71(16) . . ?
O1 Li1 Li2 136.17(14) . . ?
C13 Li1 C1 98.19(13) . . ?
C13 Li1 Li4 52.68(8) . . ?
C13 Li1 Li3 50.06(9) . . ?
C13 Li1 Li2 102.02(11) . . ?
C7 Li1 C13 102.20(12) . . ?
C7 Li1 C1 106.00(12) . . ?
C7 Li1 Li4 51.82(9) . . ?
C7 Li1 Li3 99.92(11) . . ?
C7 Li1 Li2 53.06(9) . . ?
C1 Li1 Li4 96.67(11) . . ?
C1 Li1 Li3 50.26(10) . . ?
C1 Li1 Li2 53.27(9) . . ?
Li4 Li1 Li3 57.92(10) . . ?
Li2 Li1 Li4 60.93(9) . . ?
Li2 Li1 Li3 63.01(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 Li2 C19 119.96(15) . . ?
O2 Li2 C7 115.86(16) . . ?
O2 Li2 C1 112.83(14) . . ?
O2 Li2 Li4 150.89(16) . . ?
O2 Li2 Li3 144.23(16) . . ?
O2 Li2 Li1 138.19(15) . . ?
C19 Li2 C7 101.74(12) . . ?
C19 Li2 C1 98.33(13) . . ?
C19 Li2 Li4 52.50(9) . . ?
C19 Li2 Li3 50.16(9) . . ?
C19 Li2 Li1 101.71(11) . . ?
C7 Li2 C1 105.83(13) . . ?
C7 Li2 Li4 51.65(9) . . ?
C7 Li2 Li3 99.78(11) . . ?
C7 Li2 Li1 53.05(9) . . ?
C1 Li2 Li4 96.27(11) . . ?
C1 Li2 Li3 50.17(10) . . ?
C1 Li2 Li1 53.11(9) . . ?
Li4 Li2 Li3 57.77(10) . . ?
Li1 Li2 Li4 60.55(9) . . ?
Li1 Li2 Li3 62.85(9) . . ?
O1 C33 H33A 110.3 . . ?
O1 C33 H33B 110.3 . . ?
O1 C33 C34 107.0(8) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
O2 C35 H35A 110.4 . . ?
O2 C35 H35B 110.4 . . ?
O2 C35 C36 106.8(10) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C3 C6A H6AA 109.5 . . ?
C3 C6A H6AB 109.5 . . ?
C3 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C5A H5AA 109.5 . . ?
C3 C5A H5AB 109.5 . . ?
C3 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O1 C31 C32 107.6(4) . . ?
O1 C31 H31A 110.2 . . ?
O1 C31 H31B 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O1 C31A C32 108.7(5) . . ?
O1 C31A H31C 110 . . ?
O1 C31A H31D 110 . . ?
C32 C31A H31C 110 . . ?
C32 C31A H31D 110 . . ?
H31C C31A H31D 108.3 . . ?
O1 C33A H33C 105 . . ?
O1 C33A H33D 105 . . ?
H33C C33A H33D 105.9 . . ?
C34A C33A O1 129.1(16) . . ?
C34A C33A H33C 105 . . ?
C34A C33A H33D 105 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
O2 C35A H35C 108.1 . . ?
O2 C35A H35D 108.1 . . ?
O2 C35A C36A 116.9(6) . . ?
H35C C35A H35D 107.3 . . ?
C36A C35A H35C 108.1 . . ?
C36A C35A H35D 108.1 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 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
C37 O2 C35 C36 95.2(12) . . . . ?
C37 O2 C35A C36A 64.2(8) . . . . ?
Li4 C26 C27 C29 -57.5(2) . . . . ?
Li4 C26 C27 C28 61.1(2) . . . . ?
Li4 C26 C27 C30 -177.72(17) . . . . ?
Li3 C25 C26 Li4 -178.72(13) 3_655 . . . ?
Li3 C13 C14 Li6 -85.16(12) . . . . ?
Li3 C19 C20 Li5 84.43(12) . . . . ?
Li5 C25 C26 Li4 -70.7(2) . . . . ?
Li5 C20 C21 C22 103.6(6) . . . . ?
Li5 C20 C21 C24 -33.8(10) . . . . ?
Li5 C20 C21 C23 -155.6(5) . . . . ?
Li5 C20 C21 C23A -114.2(4) . . . . ?
Li5 C20 C21 C22A 118.6(3) . . . . ?
Li5 C20 C21 C24A 1.9(3) . . . . ?
Li6 C25 C26 Li4 73.8(2) . . . . ?
Li6 C14 C15 C16 -110.3(4) . . . . ?
Li6 C14 C15 C18 3.5(3) . . . . ?
Li6 C14 C15 C17 118.6(5) . . . . ?
Li6 C14 C15 C17A 158.9(5) . . . . ?
Li6 C14 C15 C18A 42.2(9) . . . . ?
Li6 C14 C15 C16A -95.4(6) . . . . ?
Li1 O1 C33 C34 98.8(6) . . . . ?
Li1 O1 C31 C32 41.5(10) . . . . ?
Li1 O1 C31A C32 -18.6(14) . . . . ?
Li1 O1 C33A C34A 159(3) . . . . ?
Li1 C13 C14 Li6 -170.42(15) . . . . ?
Li2 O2 C37 C38 -6.4(5) . . . . ?
Li2 O2 C35 C36 -105.9(12) . . . . ?
Li2 O2 C35A C36A -107.4(6) . . . . ?
Li2 C19 C20 Li5 169.61(15) . . . . ?
C33 O1 C31 C32 -154.6(6) . . . . ?
C35 O2 C37 C38 148.6(8) . . . . ?
C31 O1 C33 C34 -65.7(10) . . . . ?
C31A O1 C33A C34A -5(4) . . . . ?
C33A O1 C31A C32 142.5(14) . . . . ?
C35A O2 C37 C38 -177.1(5) . . . . ?

#----------------------------------------------------------------------------#
#                   SQUEEZE (NO VOIDS FOUND)                                 #
#----------------------------------------------------------------------------#

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#

_vrf_PLAT049_22EH138_AMB-927     
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.8981 Check 
RESPONSE: The structure has been checked for void areas, however none could
be found. The low density connects well with the extreme dynamic disorder
behaviour in the structure.
;

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


#----------------------------------------------------------------------------#
#                   SHELX HKL FILE                                           #
#----------------------------------------------------------------------------#


# 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_22EH136_AMB-927
_database_code_depnum_ccdc_archive 'CCDC 2254774'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;

_audit_creation_date             2023-03-22T17:52:53-00:00

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

_chemical_formula_moiety         'C108 H162 Li18 Ni2'
_chemical_formula_sum            'C108 H162 Li18 Ni2'
_chemical_formula_weight         1702.71

#----------------------------------------------------------------------------#
#                   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                   25.0407(2)
_cell_length_b                   16.07277(13)
_cell_length_c                   30.7078(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.1762(9)
_cell_angle_gamma                90
_cell_volume                     12262.24(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    43969
_cell_measurement_theta_min      3.254
_cell_measurement_theta_max      78.435

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

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.684
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.073
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_F_000             3680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0471
-1 0 0 0.0264
0 -1 1 0.3069
0 1 -1 0.3069
1 1 -1 0.2913
1 -1 1 0.2785
-1 1 -1 0.2581
-1 0 -1 0.034
1 0 1 0.0459
3 0 19 0.0428
-2 0 -19 0.0353
1 0 -1 0.0392
-1 0 1 0.0407
1 1 1 0.2677
0 -1 -1 0.2904
0 1 1 0.3044
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
1.0008 0.0007 0.0016 0.0272 -0.0050 -0.0555
-1.0008 -0.0007 -0.0016 -0.0272 0.0050 0.0555
0.0047 -1.0006 1.0009 0.1000 -0.0038 0.0420
-0.0047 1.0006 -1.0009 -0.1000 0.0038 -0.0420
0.9960 1.0013 -0.9993 -0.0728 -0.0011 -0.0975
1.0055 -1.0000 1.0025 0.1272 -0.0088 -0.0136
-1.0055 1.0000 -1.0025 -0.1272 0.0088 0.0136
-1.0001 -0.0009 -1.0025 -0.0536 -0.0382 0.0535
1.0001 0.0009 1.0025 0.0536 0.0382 -0.0535
2.8235 0.2312 19.0366 0.5631 0.8164 -0.1280
-2.4611 -0.1245 -19.1681 -0.5646 -0.8189 0.1034
1.0014 0.0004 -0.9993 0.0008 -0.0481 -0.0576
-1.0014 -0.0004 0.9993 -0.0008 0.0481 0.0576
0.9948 1.0018 1.0025 -0.0199 0.0851 -0.0935
0.0059 -1.0011 -1.0009 0.0471 -0.0901 0.0379
-0.0059 1.0011 1.0009 -0.0471 0.0901 -0.0379

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

_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
        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_correction_T_min  0.488
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.955
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.393
_oxdiff_exptl_absorpt_empirical_full_min 0.765

#----------------------------------------------------------------------------#
#                   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      0.0271756
_diffrn_orient_matrix_ub_12      -0.0733323
_diffrn_orient_matrix_ub_13      0.0264411
_diffrn_orient_matrix_ub_21      -0.0050476
_diffrn_orient_matrix_ub_22      0.0468745
_diffrn_orient_matrix_ub_23      0.0430647
_diffrn_orient_matrix_ub_31      -0.0554791
_diffrn_orient_matrix_ub_32      -0.0401977
_diffrn_orient_matrix_ub_33      0.0019905
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_number            92887
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.275
_diffrn_reflns_theta_max         68.248
_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             11228
_reflns_number_gt                10551
_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    -51.00  43.00   0.50    5.00    --  -23.00  89.00-155.00  188
  2  ω    -20.00  76.00   0.50    5.00    --   47.92 -89.00  89.00  192
  3  ω    101.00 177.00   0.50   20.00    --  113.25  89.00-155.00  152
  4  ω     42.00 106.00   0.50   20.00    --  113.25 -89.00  89.00  128
  5  ω    -68.00 -12.00   0.50    5.00    --  -23.00 125.00  60.00  112
  6  ω    -28.00  52.00   0.50    5.00    --  -23.00  15.00  60.00  160
  7  ω    -68.00 -12.00   0.50    5.00    --  -23.00 125.00 -60.00  112
  8  ω    -26.00  23.00   0.50    5.00    --   47.92 -19.00  90.00   98
  9  ω     -1.00  80.00   0.50    5.00    --   47.92 -99.00 -60.00  162
 10  ω     36.00 121.00   0.50    5.00    --   47.92  38.00  30.00  170
 11  ω    -25.00  40.00   0.50    5.00    --   47.92 -38.00 150.00  130
 12  ω     33.00 120.00   0.50    5.00    --   47.92  57.00 120.00  174
 13  ω     42.00 106.00   0.50   20.00    --  113.25 -94.00 150.00  128
 14  ω     72.00 104.00   0.50   20.00    --  113.25 -94.00-150.00   64
 15  ω     42.00  68.00   0.50   20.00    --  113.25 -61.00   0.00   52
 16  ω     42.00 103.00   0.50   20.00    --  113.25 -94.00 -30.00  122
 17  ω    127.00 169.00   0.50   20.00    --  113.25  45.00 -90.00   84
 18  ω     42.00  69.00   0.50   20.00    --  113.25 -77.00-180.00   54
 19  ω     42.00  68.00   0.50   20.00    --  113.25 -61.00 150.00   52
 20  ω     54.00 106.00   0.50   20.00    --  113.25 -94.00  60.00  104
 21  ω    121.00 170.00   0.50   20.00    --  113.25  61.00 -90.00   98
 22  ω    142.00 168.00   0.50   20.00    --  113.25  69.00 -61.28   52
 23  ω    106.00 172.00   0.50   20.00    --  113.25  15.00   0.00  132
 24  ω     46.00  77.00   0.50   20.00    --  113.25 -77.00  90.00   62
 25  ω    126.00 169.00   0.50   20.00    --  113.25  45.00  60.00   86
 26  ω    150.00 175.00   0.50   20.00    --  113.25  15.00  90.00   50
 27  ω     75.00 106.00   0.50   20.00    --  113.25 -94.00-180.00   62
 28  ω     47.00  73.00   0.50   20.00    --  113.25 -94.00  30.00   52
 29  ω     76.00 104.00   0.50   20.00    --  113.25 -94.00  30.00   56
 30  ω     95.00 120.00   0.50   20.00    --  113.25  69.00 -61.28   50
 31  ω    122.00 176.00   0.50   20.00    --  113.25  15.00-150.00  108
 32  ω     43.00  75.00   0.50   20.00    --  113.25 -77.00 120.00   64
 33  ω    103.00 177.00   0.50   20.00    --  113.25  61.00 150.00  148
 34  ω     42.00  68.00   0.50   20.00    --  113.25 -61.00  30.00   52
 35  ω    123.00 149.00   0.50   20.00    --  113.25  61.00  30.00   52
 36  ω     71.00 103.00   0.50   20.00    --  113.25 -94.00 120.00   64
 37  ω     91.00 117.00   0.50   20.00    --  113.25  77.00 150.00   52
 38  ω     91.00 177.00   0.50   20.00    --  113.25  77.00-120.00  172
 39  ω     91.00 176.00   0.50   20.00    --  113.25  77.00-150.00  170
 40  ω     98.00 175.00   0.50   20.00    --  113.25  61.00 140.61  154
 41  ω     43.00  69.00   0.50   20.00    --  113.25 -77.00 150.00   52
 42  ω    106.00 163.00   0.50   20.00    --  113.25  30.00 -30.00  114
 43  ω     42.00  67.00   0.50   20.00    --  113.25 -61.00 120.00   50
 44  ω    130.00 172.00   0.50   20.00    --  113.25  61.00 -30.00   84
 45  ω     42.00  98.00   0.50   20.00    --  113.25 -77.00 -30.00  112
 46  ω     45.00  97.00   0.50   20.00    --  113.25 -94.00-120.00  104
 47  ω    117.00 176.00   0.50   20.00    --  113.25  45.00-120.00  118
 48  ω    115.00 159.00   0.50   20.00    --  113.25  15.00 -30.00   88
 49  ω     43.00  68.00   0.50   20.00    --  113.25 -61.00 -30.00   50
 50  ω     42.00  68.00   0.50   20.00    --  113.25 -61.00-180.00   52
 51  ω     94.00 120.00   0.50   20.00    --  113.25  68.00 140.51   52
 52  ω     42.00  67.00   0.50   20.00    --  113.25 -61.00-120.00   50
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_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     direct
_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)+(0.1440P)²+55.6156P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11228
_refine_ls_number_parameters     700
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.1149
_refine_ls_wR_factor_ref         0.3218
_refine_ls_wR_factor_gt          0.3202
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.869
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.082

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C21 \\sim C23-C21 \\sim C22-C21
 with sigma of 0.002
 C36A-C33 \\sim C36-C33 \\sim C35A-C33 \\sim C35-C33 \\sim C34A-C33 \\sim
C34-C33
 with sigma of 0.002
 C34A-C36A \\sim C34A-C35A \\sim C35A-C36A
 with sigma of 0.002
 C4-C3 \\sim C6A-C3 \\sim C6-C3 \\sim C5A-C3 \\sim C5-C3 \\sim C4A-C3
 with sigma of 0.002
 C4A-C6A \\sim C4A-C5A \\sim C5A-C6A
 with sigma of 0.002
3. Rigid bond restraints
 C34, C34A, C35, C35A, C36, C36A, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42A, C39, C42, C41A, C41, C40A, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53A, C52, C52A, C54, C54A, C53, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C6A, C6, C5A, C5, C4A, C3
 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(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34A)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.015
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C42A) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54A) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(3)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(3)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(4)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(4)
6.a Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C54(H54A,H54B,H54C),
 C4(H4A,H4B,H4C), C35(H35A,H35B,H35C), C52(H52A,H52B,H52C), C22(H22A,H22B,H22C),
  C36(H36A,H36B,H36C), C53(H53A,H53B,H53C), C23(H23A,H23B,H23C), C34(H34A,H34B,
 H34C), C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42A(H42D,H42E,H42F), C41A(H41D,H41E,H41F), C40A(H40D,H40E,H40F),
 C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C52A(H52D,
 H52E,H52F), C54A(H54D,H54E,H54F), C53A(H53D,H53E,H53F), C6A(H6AA,H6AB,H6AC),
 C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC)
6.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C30(H30A,H30B,
 H30C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;

#----------------------------------------------------------------------------#
#                   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'

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 0.25918(3) 0.80024(4) 0.04728(2) 0.0410(2) Uani 1 1 d . . . . .
C26 C 0.17550(19) 0.9458(3) 0.03043(17) 0.0554(11) Uani 1 1 d . . . . .
C43 C 0.24005(18) 0.7147(3) 0.08549(14) 0.0491(10) Uani 1 1 d . . . . .
C25 C 0.20772(18) 0.8877(3) 0.03510(15) 0.0483(10) Uani 1 1 d . . . . .
C13 C 0.33333(18) 0.8309(3) 0.05443(14) 0.0479(9) Uani 1 1 d . . . . .
C2 C 0.42982(18) 0.7583(3) -0.05629(16) 0.0536(11) Uani 1 1 d . . . . .
C49 C 0.2024(2) 0.5298(3) 0.02896(16) 0.0626(13) Uani 1 1 d . . . . .
C1 C 0.39147(19) 0.7625(3) -0.03554(16) 0.0543(11) Uani 1 1 d . . . . .
C50 C 0.1892(2) 0.4577(3) 0.02900(18) 0.0664(13) Uani 1 1 d . . . . .
C32 C 0.1684(2) 0.8970(3) 0.17541(17) 0.0632(12) Uani 1 1 d . . . . .
C44 C 0.2279(2) 0.6632(3) 0.11178(15) 0.0572(11) Uani 1 1 d . . . . .
C7 C 0.3603(2) 0.6230(3) 0.07223(17) 0.0639(13) Uani 1 1 d . . . . .
C14 C 0.37997(19) 0.8527(3) 0.06315(17) 0.0577(11) Uani 1 1 d . . . . .
C27 C 0.13766(19) 1.0179(3) 0.0260(2) 0.0634(13) Uani 1 1 d . . . . .
C3 C 0.47872(19) 0.7575(3) -0.07829(16) 0.0702(12) Uani 1 1 d D U . . .
C20 C 0.3069(2) 1.0704(3) 0.12816(18) 0.0633(12) Uani 1 1 d . . . . .
C19 C 0.2944(2) 1.0119(3) 0.10443(19) 0.0710(14) Uani 1 1 d . . . . .
C29 C 0.0790(2) 0.9849(3) 0.0166(2) 0.0735(15) Uani 1 1 d . . . . .
H29A H 0.073728 0.958836 -0.01248 0.11 Uiso 1 1 calc R U . . .
H29B H 0.053771 1.03134 0.017347 0.11 Uiso 1 1 calc R U . . .
H29C H 0.07261 0.943842 0.038919 0.11 Uiso 1 1 calc R U . . .
C45 C 0.2123(3) 0.6013(4) 0.14505(17) 0.0762(16) Uani 1 1 d . . . . .
C8 C 0.3935(2) 0.5956(4) 0.10086(17) 0.0680(14) Uani 1 1 d . . . . .
C31 C 0.1804(3) 0.8691(4) 0.14241(19) 0.0747(15) Uani 1 1 d . . . . .
C28 C 0.1499(2) 1.0727(3) -0.0108(3) 0.088(2) Uani 1 1 d . . . . .
H28A H 0.186634 1.094284 -0.004458 0.131 Uiso 1 1 calc R U . . .
H28B H 0.124409 1.119272 -0.01402 0.131 Uiso 1 1 calc R U . . .
H28C H 0.146603 1.040537 -0.038126 0.131 Uiso 1 1 calc R U . . .
Li3 Li 0.2885(4) 0.9573(4) 0.0393(3) 0.0588(19) Uani 1 1 d . . . . .
C51 C 0.1722(3) 0.3685(3) 0.0318(2) 0.0795(14) Uani 1 1 d . U . . .
C48 C 0.2497(3) 0.5270(4) 0.1451(2) 0.0825(18) Uani 1 1 d . . . . .
H48A H 0.237813 0.483162 0.163896 0.124 Uiso 1 1 calc R U . . .
H48B H 0.286444 0.543987 0.156427 0.124 Uiso 1 1 calc R U . . .
H48C H 0.249099 0.505885 0.115135 0.124 Uiso 1 1 calc R U . . .
C15 C 0.4371(2) 0.8785(5) 0.0727(3) 0.091(2) Uani 1 1 d . . . . .
Li9 Li 0.2767(4) 0.6074(6) 0.0417(3) 0.070(2) Uani 1 1 d . . . . .
Li2 Li 0.3238(5) 0.8429(6) -0.0251(3) 0.075(3) Uani 1 1 d . . . . .
C30 C 0.1424(3) 1.0651(4) 0.0704(3) 0.098(2) Uani 1 1 d . . . . .
H30A H 0.133484 1.02725 0.093463 0.147 Uiso 1 1 calc R U . . .
H30B H 0.117335 1.112189 0.067971 0.147 Uiso 1 1 calc R U . . .
H30C H 0.179248 1.085537 0.07777 0.147 Uiso 1 1 calc R U . . .
C33 C 0.1528(2) 0.9318(4) 0.21625(18) 0.0849(15) Uani 1 1 d D U . . .
C21 C 0.3212(2) 1.1421(4) 0.1574(2) 0.089(2) Uani 1 1 d D . . . .
C9 C 0.4358(3) 0.5572(5) 0.1333(2) 0.097(2) Uani 1 1 d . . . . .
C47 C 0.1543(3) 0.5736(5) 0.1332(2) 0.096(2) Uani 1 1 d . . . . .
H47A H 0.149864 0.548953 0.103815 0.145 Uiso 1 1 calc R U . . .
H47B H 0.130367 0.621827 0.133645 0.145 Uiso 1 1 calc R U . . .
H47C H 0.145201 0.532328 0.154585 0.145 Uiso 1 1 calc R U . . .
Li6 Li 0.1668(4) 0.8027(5) 0.0805(3) 0.061(2) Uani 1 1 d . . . . .
Li8 Li 0.3308(3) 0.7273(5) 0.1061(2) 0.0565(18) Uani 1 1 d . . . . .
C46 C 0.2179(5) 0.6461(5) 0.1902(2) 0.126(3) Uani 1 1 d . . . . .
H46A H 0.213363 0.605594 0.21335 0.189 Uiso 1 1 calc R U . . .
H46B H 0.190148 0.689252 0.18987 0.189 Uiso 1 1 calc R U . . .
H46C H 0.253554 0.671714 0.195976 0.189 Uiso 1 1 calc R U . . .
C5 C 0.5229(3) 0.7075(5) -0.0511(3) 0.095(2) Uani 0.892(8) 1 d D U P A 1
H5A H 0.555342 0.707287 -0.065965 0.142 Uiso 0.892(8) 1 calc R U P A 1
H5B H 0.531156 0.733055 -0.022048 0.142 Uiso 0.892(8) 1 calc R U P A 1
H5C H 0.510589 0.650272 -0.047843 0.142 Uiso 0.892(8) 1 calc R U P A 1
C10 C 0.4162(4) 0.4678(6) 0.1431(3) 0.148(4) Uani 1 1 d . . . . .
H10A H 0.443095 0.440643 0.164384 0.222 Uiso 1 1 calc R U . . .
H10B H 0.381903 0.471251 0.155276 0.222 Uiso 1 1 calc R U . . .
H10C H 0.411339 0.435381 0.115892 0.222 Uiso 1 1 calc R U . . .
C17 C 0.4509(3) 0.9371(5) 0.0349(3) 0.107(3) Uani 1 1 d . . . . .
H17A H 0.440083 0.910405 0.006454 0.161 Uiso 1 1 calc R U . . .
H17B H 0.489768 0.947795 0.038294 0.161 Uiso 1 1 calc R U . . .
H17C H 0.431593 0.98991 0.036202 0.161 Uiso 1 1 calc R U . . .
C6 C 0.4983(3) 0.8469(4) -0.0823(3) 0.091(2) Uani 0.892(8) 1 d D U P A 1
H6A H 0.530941 0.846983 -0.096919 0.136 Uiso 0.892(8) 1 calc R U P A 1
H6B H 0.470259 0.879683 -0.099543 0.136 Uiso 0.892(8) 1 calc R U P A 1
H6C H 0.506385 0.871236 -0.052943 0.136 Uiso 0.892(8) 1 calc R U P A 1
C16 C 0.4743(3) 0.8012(6) 0.0720(4) 0.130(4) Uani 1 1 d . . . . .
H16A H 0.467293 0.76266 0.095372 0.195 Uiso 1 1 calc R U . . .
H16B H 0.512009 0.818871 0.076656 0.195 Uiso 1 1 calc R U . . .
H16C H 0.466957 0.773172 0.043514 0.195 Uiso 1 1 calc R U . . .
Li7 Li 0.2489(4) 0.7891(7) 0.1473(3) 0.070(2) Uani 1 1 d . . . . .
Li4 Li 0.3334(4) 0.8970(6) 0.1202(3) 0.068(2) Uani 1 1 d . . . . .
C54 C 0.1670(5) 0.3297(5) -0.0152(4) 0.100(3) Uani 0.781(10) 1 d . U P B 1
H54A H 0.201772 0.332791 -0.026595 0.15 Uiso 0.781(10) 1 calc R U P B 1
H54B H 0.155924 0.271326 -0.013801 0.15 Uiso 0.781(10) 1 calc R U P B 1
H54C H 0.139943 0.360513 -0.034655 0.15 Uiso 0.781(10) 1 calc R U P B 1
C4 C 0.4656(3) 0.7180(6) -0.1236(2) 0.103(3) Uani 0.892(8) 1 d D U P A 1
H4A H 0.498015 0.717242 -0.138505 0.154 Uiso 0.892(8) 1 calc R U P A 1
H4B H 0.452873 0.660927 -0.120448 0.154 Uiso 0.892(8) 1 calc R U P A 1
H4C H 0.437472 0.75052 -0.141036 0.154 Uiso 0.892(8) 1 calc R U P A 1
Li1 Li 0.3516(5) 0.7027(6) 0.0150(3) 0.073(2) Uani 1 1 d . . . . .
C18 C 0.4448(3) 0.9276(7) 0.1166(3) 0.129(3) Uani 1 1 d . . . . .
H18A H 0.421104 0.976329 0.11425 0.194 Uiso 1 1 calc R U . . .
H18B H 0.482359 0.945856 0.12282 0.194 Uiso 1 1 calc R U . . .
H18C H 0.435909 0.891656 0.140423 0.194 Uiso 1 1 calc R U . . .
C35 C 0.0987(4) 0.9736(8) 0.2067(3) 0.111(3) Uani 0.770(11) 1 d D U P C 1
H35A H 0.088315 0.996865 0.233951 0.167 Uiso 0.770(11) 1 calc R U P C 1
H35B H 0.100952 1.018444 0.1854 0.167 Uiso 0.770(11) 1 calc R U P C 1
H35C H 0.071826 0.932777 0.194685 0.167 Uiso 0.770(11) 1 calc R U P C 1
C52 C 0.1199(4) 0.3626(6) 0.0475(4) 0.110(3) Uani 0.781(10) 1 d . U P B 1
H52A H 0.109543 0.303992 0.049121 0.165 Uiso 0.781(10) 1 calc R U P B 1
H52B H 0.12182 0.387734 0.076756 0.165 Uiso 0.781(10) 1 calc R U P B 1
H52C H 0.093026 0.392174 0.027263 0.165 Uiso 0.781(10) 1 calc R U P B 1
C22 C 0.3562(5) 1.2005(6) 0.1369(3) 0.158(5) Uani 1 1 d D U . . .
H22A H 0.388002 1.170827 0.129408 0.237 Uiso 1 1 calc R U . . .
H22B H 0.336281 1.223904 0.110243 0.237 Uiso 1 1 calc R U . . .
H22C H 0.367557 1.245511 0.157563 0.237 Uiso 1 1 calc R U . . .
C12 C 0.4422(4) 0.6083(7) 0.1752(3) 0.141(4) Uani 1 1 d . U . . .
H12A H 0.450376 0.666075 0.16832 0.211 Uiso 1 1 calc R U . . .
H12B H 0.471626 0.585356 0.195691 0.211 Uiso 1 1 calc R U . . .
H12C H 0.408666 0.606341 0.188558 0.211 Uiso 1 1 calc R U . . .
C36 C 0.1564(6) 0.8661(8) 0.2514(4) 0.137(4) Uani 0.770(11) 1 d D U P C 1
H36A H 0.145888 0.889999 0.278452 0.205 Uiso 0.770(11) 1 calc R U P C 1
H36B H 0.132196 0.819943 0.24172 0.205 Uiso 0.770(11) 1 calc R U P C 1
H36C H 0.193449 0.84546 0.256995 0.205 Uiso 0.770(11) 1 calc R U P C 1
C53 C 0.2184(4) 0.3208(5) 0.0598(4) 0.109(3) Uani 0.781(10) 1 d . U P B 1
H53A H 0.251941 0.328121 0.046888 0.164 Uiso 0.781(10) 1 calc R U P B 1
H53B H 0.22288 0.342683 0.089808 0.164 Uiso 0.781(10) 1 calc R U P B 1
H53C H 0.20942 0.261473 0.06032 0.164 Uiso 0.781(10) 1 calc R U P B 1
C23 C 0.3465(6) 1.1116(7) 0.2006(3) 0.186(5) Uani 1 1 d D U . . .
H23A H 0.321841 1.073207 0.212811 0.279 Uiso 1 1 calc R U . . .
H23B H 0.380049 1.082571 0.196968 0.279 Uiso 1 1 calc R U . . .
H23C H 0.354242 1.158846 0.220533 0.279 Uiso 1 1 calc R U . . .
C11 C 0.4873(3) 0.5484(7) 0.1122(3) 0.137(4) Uani 1 1 d . . . . .
H11A H 0.478915 0.524479 0.08277 0.205 Uiso 1 1 calc R U . . .
H11B H 0.512374 0.511708 0.130206 0.205 Uiso 1 1 calc R U . . .
H11C H 0.503862 0.603228 0.110002 0.205 Uiso 1 1 calc R U . . .
C34 C 0.1911(5) 1.0009(7) 0.2320(4) 0.127(4) Uani 0.770(11) 1 d D U P C 1
H34A H 0.180863 1.02443 0.259182 0.191 Uiso 0.770(11) 1 calc R U P C 1
H34B H 0.227781 0.978824 0.237405 0.191 Uiso 0.770(11) 1 calc R U P C 1
H34C H 0.189517 1.044487 0.2095 0.191 Uiso 0.770(11) 1 calc R U P C 1
C24 C 0.2725(4) 1.1835(7) 0.1695(5) 0.180(5) Uani 1 1 d D U . . .
H24A H 0.250399 1.14289 0.182971 0.271 Uiso 1 1 calc R U . . .
H24B H 0.283046 1.228353 0.19046 0.271 Uiso 1 1 calc R U . . .
H24C H 0.251769 1.206746 0.14314 0.271 Uiso 1 1 calc R U . . .
C38 C 0.3497(2) 0.8076(3) 0.20567(17) 0.0637(13) Uani 1 1 d . . . . .
C37 C 0.3324(3) 0.8008(4) 0.16750(18) 0.0733(15) Uani 1 1 d . . . . .
C39 C 0.3713(3) 0.8134(5) 0.25216(19) 0.0870(16) Uani 1 1 d . U . . .
C42 C 0.3603(9) 0.7282(11) 0.2742(4) 0.133(5) Uani 0.603(14) 1 d . U P D 1
H42A H 0.374337 0.730165 0.305403 0.199 Uiso 0.603(14) 1 calc R U P D 1
H42B H 0.321478 0.717659 0.270964 0.199 Uiso 0.603(14) 1 calc R U P D 1
H42C H 0.378271 0.68347 0.259885 0.199 Uiso 0.603(14) 1 calc R U P D 1
C40 C 0.3476(9) 0.8835(13) 0.2753(5) 0.135(5) Uani 0.603(14) 1 d . U P D 1
H40A H 0.363378 0.884329 0.306167 0.202 Uiso 0.603(14) 1 calc R U P D 1
H40B H 0.355205 0.93627 0.261367 0.202 Uiso 0.603(14) 1 calc R U P D 1
H40C H 0.308523 0.875849 0.273624 0.202 Uiso 0.603(14) 1 calc R U P D 1
Li5 Li 0.2206(4) 0.9479(6) 0.1014(3) 0.069(2) Uani 1 1 d . . . . .
C41 C 0.4315(6) 0.8234(15) 0.2549(5) 0.133(5) Uani 0.603(14) 1 d . U P D 1
H41A H 0.447031 0.827381 0.285761 0.2 Uiso 0.603(14) 1 calc R U P D 1
H41B H 0.446841 0.775126 0.241381 0.2 Uiso 0.603(14) 1 calc R U P D 1
H41C H 0.439866 0.874077 0.239369 0.2 Uiso 0.603(14) 1 calc R U P D 1
C42A C 0.3250(12) 0.824(2) 0.2797(8) 0.142(8) Uani 0.397(14) 1 d . U P D 2
H42D H 0.300725 0.86795 0.266805 0.213 Uiso 0.397(14) 1 calc R U P D 2
H42E H 0.305041 0.771686 0.280092 0.213 Uiso 0.397(14) 1 calc R U P D 2
H42F H 0.339357 0.83958 0.309709 0.213 Uiso 0.397(14) 1 calc R U P D 2
C41A C 0.4114(11) 0.7519(18) 0.2655(7) 0.122(7) Uani 0.397(14) 1 d . U P D 2
H41D H 0.424197 0.758913 0.296815 0.183 Uiso 0.397(14) 1 calc R U P D 2
H41E H 0.395809 0.696259 0.260562 0.183 Uiso 0.397(14) 1 calc R U P D 2
H41F H 0.441645 0.758413 0.248427 0.183 Uiso 0.397(14) 1 calc R U P D 2
C40A C 0.3986(14) 0.9024(17) 0.2614(9) 0.144(8) Uani 0.397(14) 1 d . U P D 2
H40D H 0.372183 0.946101 0.252557 0.216 Uiso 0.397(14) 1 calc R U P D 2
H40E H 0.411336 0.907824 0.292755 0.216 Uiso 0.397(14) 1 calc R U P D 2
H40F H 0.429159 0.907955 0.24449 0.216 Uiso 0.397(14) 1 calc R U P D 2
C34A C 0.1453(12) 1.0248(5) 0.2169(13) 0.119(9) Uani 0.230(11) 1 d D U P C 2
H34D H 0.135023 1.041666 0.245386 0.178 Uiso 0.230(11) 1 calc R U P C 2
H34E H 0.179152 1.052193 0.21232 0.178 Uiso 0.230(11) 1 calc R U P C 2
H34F H 0.117029 1.041041 0.193514 0.178 Uiso 0.230(11) 1 calc R U P C 2
C35A C 0.0993(6) 0.8925(17) 0.2215(11) 0.124(9) Uani 0.230(11) 1 d D U P C 2
H35D H 0.086615 0.913373 0.248389 0.186 Uiso 0.230(11) 1 calc R U P C 2
H35E H 0.073123 0.906641 0.196178 0.186 Uiso 0.230(11) 1 calc R U P C 2
H35F H 0.103522 0.831952 0.223416 0.186 Uiso 0.230(11) 1 calc R U P C 2
C36A C 0.1916(12) 0.9087(19) 0.2559(9) 0.134(11) Uani 0.230(11) 1 d D U P C 2
H36D H 0.179555 0.933218 0.282213 0.201 Uiso 0.230(11) 1 calc R U P C 2
H36E H 0.19295 0.848005 0.258896 0.201 Uiso 0.230(11) 1 calc R U P C 2
H36F H 0.227504 0.929801 0.252345 0.201 Uiso 0.230(11) 1 calc R U P C 2
C52A C 0.1213(15) 0.352(2) 0.0050(13) 0.099(8) Uani 0.219(10) 1 d . U P B 2
H52D H 0.092871 0.385278 0.015577 0.148 Uiso 0.219(10) 1 calc R U P B 2
H52E H 0.12425 0.36588 -0.025593 0.148 Uiso 0.219(10) 1 calc R U P B 2
H52F H 0.11243 0.292533 0.007125 0.148 Uiso 0.219(10) 1 calc R U P B 2
C54A C 0.2092(18) 0.315(2) 0.0123(17) 0.118(10) Uani 0.219(10) 1 d . U P B 2
H54D H 0.245448 0.321497 0.028141 0.178 Uiso 0.219(10) 1 calc R U P B 2
H54E H 0.197679 0.256992 0.014201 0.178 Uiso 0.219(10) 1 calc R U P B 2
H54F H 0.209499 0.330339 -0.018517 0.178 Uiso 0.219(10) 1 calc R U P B 2
C53A C 0.1530(15) 0.3571(19) 0.0833(12) 0.092(7) Uani 0.219(10) 1 d . U P B 2
H53D H 0.127655 0.40144 0.088499 0.138 Uiso 0.219(10) 1 calc R U P B 2
H53E H 0.135521 0.302897 0.085406 0.138 Uiso 0.219(10) 1 calc R U P B 2
H53F H 0.184731 0.360426 0.10539 0.138 Uiso 0.219(10) 1 calc R U P B 2
C6A C 0.472(2) 0.8239(14) -0.1142(7) 0.084(10) Uani 0.108(8) 1 d D U P A 2
H6AA H 0.50424 0.824717 -0.129444 0.125 Uiso 0.108(8) 1 calc R U P A 2
H6AB H 0.440443 0.811042 -0.135194 0.125 Uiso 0.108(8) 1 calc R U P A 2
H6AC H 0.467478 0.878462 -0.10094 0.125 Uiso 0.108(8) 1 calc R U P A 2
C5A C 0.5214(15) 0.780(2) -0.0401(10) 0.094(12) Uani 0.108(8) 1 d D U P A 2
H5AA H 0.556885 0.781321 -0.050369 0.14 Uiso 0.108(8) 1 calc R U P A 2
H5AB H 0.513259 0.834292 -0.028329 0.14 Uiso 0.108(8) 1 calc R U P A 2
H5AC H 0.521475 0.737618 -0.016937 0.14 Uiso 0.108(8) 1 calc R U P A 2
C4A C 0.4852(17) 0.6698(9) -0.0961(9) 0.066(9) Uani 0.108(8) 1 d D U P A 2
H4AA H 0.517635 0.66743 -0.110926 0.099 Uiso 0.108(8) 1 calc R U P A 2
H4AB H 0.488619 0.62993 -0.071697 0.099 Uiso 0.108(8) 1 calc R U P A 2
H4AC H 0.453677 0.65565 -0.116917 0.099 Uiso 0.108(8) 1 calc R U P A 2


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#

_vrf_PLAT094_22EH136_AMB-927     
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.97 Report
RESPONSE: The struckture shows signs of twinning however a satisfactory 
twinlaw could not be find. The high residuals correspond to twinning
effects in the structure. 
;
_vrf_PLAT242_22EH136_AMB-927     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C21 Check 
RESPONSE: C21 is attached to 3 highly movable (rotating) methyl groups. 
;

#----------------------------------------------------------------------------#
#                   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 C43 1.908(4) . ?
Ni1 C25 1.912(4) . ?
Ni1 C13 1.907(5) . ?
Ni1 Li3 2.648(7) . ?
Ni1 Li2 2.987(10) . ?
Ni1 Li2 3.117(11) 7_565 ?
Ni1 Li6 2.643(9) . ?
Ni1 Li8 2.654(7) . ?
Ni1 Li7 3.119(9) . ?
Ni1 Li4 3.137(8) . ?
Ni1 Li1 3.061(10) . ?
Ni1 Li5 3.120(9) . ?
C26 C25 1.230(6) . ?
C26 C27 1.493(6) . ?
C26 Li9 2.780(11) 7_565 ?
C26 Li5 2.327(11) . ?
C43 C44 1.221(6) . ?
C43 Li9 2.436(10) . ?
C43 Li2 2.471(12) 7_565 ?
C43 Li6 2.306(10) . ?
C43 Li8 2.290(10) . ?
C43 Li7 2.231(10) . ?
C25 Li3 2.300(9) . ?
C25 Li9 2.439(11) 7_565 ?
C25 Li6 2.286(10) . ?
C25 Li1 2.472(12) 7_565 ?
C25 Li5 2.242(10) . ?
C13 C14 1.217(6) . ?
C13 Li3 2.339(9) . ?
C13 Li2 2.432(10) . ?
C13 Li8 2.307(9) . ?
C13 Li4 2.280(10) . ?
C13 Li1 2.463(10) . ?
C2 C1 1.219(6) . ?
C2 C3 1.471(7) . ?
C2 Li6 2.630(10) 7_565 ?
C49 C50 1.205(7) . ?
C49 Li3 2.146(10) 7_565 ?
C49 Li9 2.233(11) . ?
C49 Li2 2.148(10) 7_565 ?
C1 Li2 2.187(11) . ?
C1 Li6 2.152(10) 7_565 ?
C1 Li1 2.170(11) . ?
C50 Li3 2.621(10) 7_565 ?
C50 C51 1.501(7) . ?
C32 C31 1.181(7) . ?
C32 C33 1.471(7) . ?
C44 C45 1.512(6) . ?
C44 Li9 2.755(11) . ?
C44 Li7 2.328(11) . ?
C7 C8 1.214(7) . ?
C7 Li9 2.199(11) . ?
C7 Li8 2.152(9) . ?
C7 Li1 2.165(10) . ?
C14 C15 1.483(7) . ?
C14 Li8 2.780(10) . ?
C14 Li4 2.332(11) . ?
C27 C29 1.554(7) . ?
C27 C28 1.495(9) . ?
C27 C30 1.550(8) . ?
C3 C5 1.528(5) . ?
C3 C6 1.528(5) . ?
C3 C4 1.528(5) . ?
C3 C6A 1.528(5) . ?
C3 C5A 1.528(5) . ?
C3 C4A 1.528(5) . ?
C20 C19 1.206(7) . ?
C20 C21 1.478(7) . ?
C19 Li3 2.173(10) . ?
C19 Li4 2.117(11) . ?
C19 Li5 2.109(11) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C45 C48 1.518(9) . ?
C45 C47 1.519(10) . ?
C45 C46 1.554(9) . ?
C8 C9 1.493(8) . ?
C8 Li8 2.652(9) . ?
C31 Li6 2.169(10) . ?
C31 Li7 2.133(12) . ?
C31 Li5 2.124(12) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
Li3 Li9 2.985(13) 7_565 ?
Li3 Li2 2.917(12) . ?
Li3 Li4 2.771(13) . ?
Li3 Li5 2.715(13) . ?
C51 C54 1.563(12) . ?
C51 C52 1.456(11) . ?
C51 C53 1.553(12) . ?
C51 C52A 1.45(4) . ?
C51 C54A 1.45(4) . ?
C51 C53A 1.72(3) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C15 C17 1.567(11) . ?
C15 C16 1.555(11) . ?
C15 C18 1.554(11) . ?
Li9 Li2 2.628(14) 7_565 ?
Li9 Li8 2.965(13) . ?
Li9 Li1 2.631(14) . ?
Li2 Li6 2.920(12) 7_565 ?
Li2 Li1 2.620(13) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C33 C35 1.506(6) . ?
C33 C36 1.506(6) . ?
C33 C34 1.507(6) . ?
C33 C34A 1.506(6) . ?
C33 C35A 1.507(6) . ?
C33 C36A 1.506(6) . ?
C21 C22 1.478(6) . ?
C21 C23 1.478(6) . ?
C21 C24 1.478(6) . ?
C9 C10 1.560(13) . ?
C9 C12 1.517(11) . ?
C9 C11 1.521(10) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
Li6 Li7 2.725(13) . ?
Li6 Li1 2.913(13) 7_565 ?
Li6 Li5 2.730(13) . ?
Li8 Li7 2.727(12) . ?
Li8 Li4 2.761(12) . ?
Li8 Li1 2.936(12) . ?
Li8 C37 2.222(10) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
Li7 Li4 2.935(14) . ?
Li7 C37 2.113(12) . ?
Li7 Li5 2.957(14) . ?
Li4 C37 2.124(12) . ?
Li4 Li5 2.929(14) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C38 C37 1.203(7) . ?
C38 C39 1.465(8) . ?
C39 C42 1.566(17) . ?
C39 C40 1.495(17) . ?
C39 C41 1.509(16) . ?
C39 C42A 1.53(2) . ?
C39 C41A 1.43(2) . ?
C39 C40A 1.60(3) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42A H42D 0.98 . ?
C42A H42E 0.98 . ?
C42A H42F 0.98 . ?
C41A H41D 0.98 . ?
C41A H41E 0.98 . ?
C41A H41F 0.98 . ?
C40A H40D 0.98 . ?
C40A H40E 0.98 . ?
C40A H40F 0.98 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
C35A H35D 0.98 . ?
C35A H35E 0.98 . ?
C35A H35F 0.98 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?
C52A H52D 0.98 . ?
C52A H52E 0.98 . ?
C52A H52F 0.98 . ?
C54A H54D 0.98 . ?
C54A H54E 0.98 . ?
C54A H54F 0.98 . ?
C53A H53D 0.98 . ?
C53A H53E 0.98 . ?
C53A H53F 0.98 . ?
C6A H6AA 0.98 . ?
C6A H6AB 0.98 . ?
C6A H6AC 0.98 . ?
C5A H5AA 0.98 . ?
C5A H5AB 0.98 . ?
C5A H5AC 0.98 . ?
C4A H4AA 0.98 . ?
C4A H4AB 0.98 . ?
C4A H4AC 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
C43 Ni1 C25 115.82(19) . . ?
C43 Ni1 Li3 146.9(2) . . ?
C43 Ni1 Li2 52.4(2) . 7_565 ?
C43 Ni1 Li2 145.5(2) . . ?
C43 Ni1 Li6 58.2(2) . . ?
C43 Ni1 Li8 57.5(2) . . ?
C43 Ni1 Li7 45.2(2) . . ?
C43 Ni1 Li4 95.2(2) . . ?
C43 Ni1 Li1 95.1(2) . . ?
C43 Ni1 Li5 95.9(2) . . ?
C25 Ni1 Li3 57.9(2) . . ?
C25 Ni1 Li2 94.9(2) . 7_565 ?
C25 Ni1 Li2 95.7(2) . . ?
C25 Ni1 Li6 57.6(2) . . ?
C25 Ni1 Li8 147.1(2) . . ?
C25 Ni1 Li7 95.6(2) . . ?
C25 Ni1 Li4 95.7(2) . . ?
C25 Ni1 Li1 146.2(2) . . ?
C25 Ni1 Li5 45.5(2) . . ?
C13 Ni1 C43 115.55(19) . . ?
C13 Ni1 C25 117.06(18) . . ?
C13 Ni1 Li3 59.2(2) . . ?
C13 Ni1 Li2 54.3(3) . . ?
C13 Ni1 Li2 146.0(2) . 7_565 ?
C13 Ni1 Li6 146.9(2) . . ?
C13 Ni1 Li8 58.0(2) . . ?
C13 Ni1 Li7 95.7(2) . . ?
C13 Ni1 Li4 46.2(2) . . ?
C13 Ni1 Li1 53.5(2) . . ?
C13 Ni1 Li5 96.0(2) . . ?
Li3 Ni1 Li2 62.0(3) . . ?
Li3 Ni1 Li2 150.2(3) . 7_565 ?
Li3 Ni1 Li8 108.2(3) . . ?
Li3 Ni1 Li7 101.8(3) . . ?
Li3 Ni1 Li4 56.5(3) . . ?
Li3 Ni1 Li1 103.2(3) . . ?
Li3 Ni1 Li5 55.4(3) . . ?
Li2 Ni1 Li2 114.5(2) . 7_565 ?
Li2 Ni1 Li7 92.2(3) 7_565 . ?
Li2 Ni1 Li7 149.8(3) . . ?
Li2 Ni1 Li4 95.1(3) . . ?
Li2 Ni1 Li4 147.2(3) 7_565 . ?
Li2 Ni1 Li1 51.3(2) . . ?
Li2 Ni1 Li5 115.8(3) 7_565 . ?
Li2 Ni1 Li5 117.1(3) . . ?
Li6 Ni1 Li3 106.7(3) . . ?
Li6 Ni1 Li2 60.3(2) . 7_565 ?
Li6 Ni1 Li2 149.9(3) . . ?
Li6 Ni1 Li8 107.0(3) . . ?
Li6 Ni1 Li7 55.7(3) . . ?
Li6 Ni1 Li4 100.7(3) . . ?
Li6 Ni1 Li1 150.0(3) . . ?
Li6 Ni1 Li5 55.8(3) . . ?
Li8 Ni1 Li2 101.4(3) . 7_565 ?
Li8 Ni1 Li2 103.0(3) . . ?
Li8 Ni1 Li7 55.7(3) . . ?
Li8 Ni1 Li4 56.2(3) . . ?
Li8 Ni1 Li1 61.3(3) . . ?
Li8 Ni1 Li5 101.6(3) . . ?
Li7 Ni1 Li4 56.0(3) . . ?
Li7 Ni1 Li5 56.6(3) . . ?
Li1 Ni1 Li2 93.5(3) . 7_565 ?
Li1 Ni1 Li7 116.6(3) . . ?
Li1 Ni1 Li4 94.6(3) . . ?
Li1 Ni1 Li5 149.3(3) . . ?
Li5 Ni1 Li4 55.8(3) . . ?
C25 C26 C27 177.9(5) . . ?
C25 C26 Li9 61.2(4) . 7_565 ?
C25 C26 Li5 70.6(4) . . ?
C27 C26 Li9 119.9(4) . 7_565 ?
C27 C26 Li5 107.6(4) . . ?
Li5 C26 Li9 123.0(4) . 7_565 ?
Ni1 C43 Li9 91.7(3) . . ?
Ni1 C43 Li2 89.8(3) . 7_565 ?
Ni1 C43 Li6 77.1(3) . . ?
Ni1 C43 Li8 77.8(3) . . ?
Ni1 C43 Li7 97.5(3) . . ?
C44 C43 Ni1 176.4(4) . . ?
C44 C43 Li9 91.6(4) . . ?
C44 C43 Li2 92.9(4) . 7_565 ?
C44 C43 Li6 101.3(4) . . ?
C44 C43 Li8 101.5(4) . . ?
C44 C43 Li7 78.9(4) . . ?
Li9 C43 Li2 64.8(3) . 7_565 ?
Li6 C43 Li9 138.5(4) . . ?
Li6 C43 Li2 75.3(3) . 7_565 ?
Li8 C43 Li9 77.6(3) . . ?
Li8 C43 Li2 140.0(4) . 7_565 ?
Li8 C43 Li6 135.8(4) . . ?
Li7 C43 Li9 147.7(4) . . ?
Li7 C43 Li2 145.6(4) . 7_565 ?
Li7 C43 Li6 73.8(4) . . ?
Li7 C43 Li8 74.2(4) . . ?
Ni1 C25 Li3 77.3(2) . . ?
Ni1 C25 Li9 91.6(3) . 7_565 ?
Ni1 C25 Li6 77.5(3) . . ?
Ni1 C25 Li1 91.6(3) . 7_565 ?
Ni1 C25 Li5 97.1(3) . . ?
C26 C25 Ni1 175.3(4) . . ?
C26 C25 Li3 101.3(4) . . ?
C26 C25 Li9 92.5(4) . 7_565 ?
C26 C25 Li6 100.8(4) . . ?
C26 C25 Li1 92.2(4) . 7_565 ?
C26 C25 Li5 78.2(4) . . ?
Li3 C25 Li9 78.0(3) . 7_565 ?
Li3 C25 Li1 140.9(4) . 7_565 ?
Li9 C25 Li1 64.8(3) 7_565 7_565 ?
Li6 C25 Li3 135.6(4) . . ?
Li6 C25 Li9 138.4(4) . 7_565 ?
Li6 C25 Li1 75.4(3) . 7_565 ?
Li5 C25 Li3 73.4(4) . . ?
Li5 C25 Li9 147.4(4) . 7_565 ?
Li5 C25 Li6 74.2(4) . . ?
Li5 C25 Li1 145.6(4) . 7_565 ?
Ni1 C13 Li3 76.4(3) . . ?
Ni1 C13 Li2 86.1(3) . . ?
Ni1 C13 Li8 77.4(3) . . ?
Ni1 C13 Li4 96.6(3) . . ?
Ni1 C13 Li1 88.0(3) . . ?
C14 C13 Ni1 173.6(4) . . ?
C14 C13 Li3 102.6(4) . . ?
C14 C13 Li2 99.8(4) . . ?
C14 C13 Li8 99.5(4) . . ?
C14 C13 Li4 77.1(4) . . ?
C14 C13 Li1 96.7(4) . . ?
Li3 C13 Li2 75.3(3) . . ?
Li3 C13 Li1 138.0(4) . . ?
Li2 C13 Li1 64.7(3) . . ?
Li8 C13 Li3 135.2(4) . . ?
Li8 C13 Li2 137.7(4) . . ?
Li8 C13 Li1 75.9(3) . . ?
Li4 C13 Li3 73.7(3) . . ?
Li4 C13 Li2 147.3(4) . . ?
Li4 C13 Li8 74.0(3) . . ?
Li4 C13 Li1 147.7(4) . . ?
C1 C2 C3 175.1(5) . . ?
C1 C2 Li6 54.0(3) . 7_565 ?
C3 C2 Li6 131.0(4) . 7_565 ?
C50 C49 Li3 99.0(4) . 7_565 ?
C50 C49 Li9 139.4(6) . . ?
C50 C49 Li2 146.5(6) . 7_565 ?
Li3 C49 Li9 85.9(4) 7_565 . ?
Li3 C49 Li2 85.6(4) 7_565 7_565 ?
Li2 C49 Li9 73.7(4) 7_565 . ?
C2 C1 Li2 141.7(5) . . ?
C2 C1 Li6 98.8(4) . 7_565 ?
C2 C1 Li1 144.3(5) . . ?
Li6 C1 Li2 84.6(4) 7_565 . ?
Li6 C1 Li1 84.7(4) 7_565 . ?
Li1 C1 Li2 73.9(4) . . ?
C49 C50 Li3 54.0(4) . 7_565 ?
C49 C50 C51 176.7(6) . . ?
C51 C50 Li3 129.4(4) . 7_565 ?
C31 C32 C33 179.3(6) . . ?
C43 C44 C45 178.5(6) . . ?
C43 C44 Li9 62.1(3) . . ?
C43 C44 Li7 70.1(4) . . ?
C45 C44 Li9 119.4(4) . . ?
C45 C44 Li7 108.6(4) . . ?
Li7 C44 Li9 123.5(4) . . ?
C8 C7 Li9 142.8(6) . . ?
C8 C7 Li8 100.2(5) . . ?
C8 C7 Li1 142.5(6) . . ?
Li8 C7 Li9 85.9(4) . . ?
Li8 C7 Li1 85.7(4) . . ?
Li1 C7 Li9 74.2(4) . . ?
C13 C14 C15 178.5(6) . . ?
C13 C14 Li8 54.9(3) . . ?
C13 C14 Li4 72.3(4) . . ?
C15 C14 Li8 125.7(4) . . ?
C15 C14 Li4 109.1(5) . . ?
Li4 C14 Li8 64.7(3) . . ?
C26 C27 C29 109.0(4) . . ?
C26 C27 C28 109.8(4) . . ?
C26 C27 C30 108.8(5) . . ?
C28 C27 C29 109.7(5) . . ?
C28 C27 C30 112.1(5) . . ?
C30 C27 C29 107.3(5) . . ?
C2 C3 C5 110.0(5) . . ?
C2 C3 C6 108.8(4) . . ?
C2 C3 C4 109.0(4) . . ?
C2 C3 C6A 108(2) . . ?
C2 C3 C5A 101(2) . . ?
C2 C3 C4A 107.7(17) . . ?
C5 C3 C4 109.8(6) . . ?
C6 C3 C5 108.6(5) . . ?
C6 C3 C4 110.6(6) . . ?
C5A C3 C6A 113.2(9) . . ?
C5A C3 C4A 113.2(9) . . ?
C4A C3 C6A 113.2(9) . . ?
C19 C20 C21 178.9(6) . . ?
C20 C19 Li3 148.6(6) . . ?
C20 C19 Li4 117.7(5) . . ?
C20 C19 Li5 124.5(5) . . ?
Li4 C19 Li3 80.4(4) . . ?
Li5 C19 Li3 78.7(4) . . ?
Li5 C19 Li4 87.8(4) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C45 C48 107.9(5) . . ?
C44 C45 C47 110.6(5) . . ?
C44 C45 C46 107.2(5) . . ?
C48 C45 C47 110.0(6) . . ?
C48 C45 C46 112.1(6) . . ?
C47 C45 C46 109.0(6) . . ?
C7 C8 C9 175.3(6) . . ?
C7 C8 Li8 53.0(4) . . ?
C9 C8 Li8 131.7(4) . . ?
C32 C31 Li6 155.4(6) . . ?
C32 C31 Li7 117.2(6) . . ?
C32 C31 Li5 118.2(5) . . ?
Li7 C31 Li6 78.6(4) . . ?
Li5 C31 Li6 79.0(4) . . ?
Li5 C31 Li7 88.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Ni1 Li3 Li9 67.5(3) . 7_565 ?
Ni1 Li3 Li2 64.7(3) . . ?
Ni1 Li3 Li4 70.7(3) . . ?
Ni1 Li3 Li5 71.1(3) . . ?
C25 Li3 Ni1 44.78(17) . . ?
C25 Li3 C13 89.2(3) . . ?
C25 Li3 C50 118.9(4) . 7_565 ?
C25 Li3 Li9 53.1(3) . 7_565 ?
C25 Li3 Li2 89.7(3) . . ?
C25 Li3 Li4 97.8(4) . . ?
C25 Li3 Li5 52.3(3) . . ?
C13 Li3 Ni1 44.43(17) . . ?
C13 Li3 C50 117.8(4) . 7_565 ?
C13 Li3 Li9 93.6(3) . 7_565 ?
C13 Li3 Li2 53.8(3) . . ?
C13 Li3 Li4 52.2(3) . . ?
C13 Li3 Li5 98.0(4) . . ?
C49 Li3 Ni1 104.3(3) 7_565 . ?
C49 Li3 C25 101.1(4) 7_565 . ?
C49 Li3 C13 99.9(4) 7_565 . ?
C49 Li3 C50 27.0(2) 7_565 7_565 ?
C49 Li3 C19 148.9(4) 7_565 . ?
C49 Li3 Li9 48.3(3) 7_565 7_565 ?
C49 Li3 Li2 47.2(3) 7_565 . ?
C49 Li3 Li4 145.9(5) 7_565 . ?
C49 Li3 Li5 147.6(5) 7_565 . ?
C50 Li3 Ni1 131.3(3) 7_565 . ?
C50 Li3 Li9 70.4(3) 7_565 7_565 ?
C50 Li3 Li2 70.9(3) 7_565 . ?
C50 Li3 Li4 142.8(4) 7_565 . ?
C50 Li3 Li5 143.8(4) 7_565 . ?
C19 Li3 Ni1 106.7(4) . . ?
C19 Li3 C25 101.9(4) . . ?
C19 Li3 C13 101.0(4) . . ?
C19 Li3 C50 121.9(4) . 7_565 ?
C19 Li3 Li9 151.1(5) . 7_565 ?
C19 Li3 Li2 152.5(5) . . ?
C19 Li3 Li4 48.9(3) . . ?
C19 Li3 Li5 49.6(3) . . ?
Li2 Li3 Li9 52.9(3) . 7_565 ?
Li4 Li3 Li9 138.0(4) . 7_565 ?
Li4 Li3 Li2 105.3(4) . . ?
Li5 Li3 Li9 104.0(4) . 7_565 ?
Li5 Li3 Li2 135.3(4) . . ?
Li5 Li3 Li4 64.5(4) . . ?
C50 C51 C54 108.7(5) . . ?
C50 C51 C53 107.9(6) . . ?
C50 C51 C53A 105.6(11) . . ?
C52 C51 C50 110.7(6) . . ?
C52 C51 C54 107.7(8) . . ?
C52 C51 C53 115.0(8) . . ?
C53 C51 C54 106.6(7) . . ?
C52A C51 C50 112.3(15) . . ?
C52A C51 C53A 100(2) . . ?
C54A C51 C50 110.1(18) . . ?
C54A C51 C52A 103(3) . . ?
C54A C51 C53A 126(2) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C14 C15 C17 108.6(6) . . ?
C14 C15 C16 109.8(6) . . ?
C14 C15 C18 109.0(6) . . ?
C16 C15 C17 106.5(7) . . ?
C18 C15 C17 108.8(7) . . ?
C18 C15 C16 114.1(8) . . ?
Ni1 Li9 Ni1 63.50(19) . 7_565 ?
C26 Li9 Ni1 115.1(3) 7_565 . ?
C26 Li9 Ni1 63.7(2) 7_565 7_565 ?
C26 Li9 Li3 58.3(3) 7_565 7_565 ?
C26 Li9 Li8 121.7(4) 7_565 . ?
C43 Li9 Ni1 37.41(17) . . ?
C43 Li9 Ni1 93.4(3) . 7_565 ?
C43 Li9 C26 152.5(4) . 7_565 ?
C43 Li9 C25 128.9(4) . 7_565 ?
C43 Li9 C44 26.28(18) . . ?
C43 Li9 Li3 120.1(4) . 7_565 ?
C43 Li9 Li2 58.3(3) . 7_565 ?
C43 Li9 Li8 49.0(3) . . ?
C43 Li9 Li1 95.3(4) . . ?
C25 Li9 Ni1 93.5(3) 7_565 . ?
C25 Li9 Ni1 37.49(18) 7_565 7_565 ?
C25 Li9 C26 26.24(18) 7_565 7_565 ?
C25 Li9 C44 152.2(4) 7_565 . ?
C25 Li9 Li3 48.9(3) 7_565 7_565 ?
C25 Li9 Li2 93.9(4) 7_565 7_565 ?
C25 Li9 Li8 120.6(4) 7_565 . ?
C25 Li9 Li1 58.2(3) 7_565 . ?
C49 Li9 Ni1 116.2(4) . . ?
C49 Li9 Ni1 88.3(3) . 7_565 ?
C49 Li9 C26 96.9(4) . 7_565 ?
C49 Li9 C43 97.4(4) . . ?
C49 Li9 C25 94.5(4) . 7_565 ?
C49 Li9 C44 83.0(3) . . ?
C49 Li9 Li3 45.8(3) . 7_565 ?
C49 Li9 Li2 51.7(3) . 7_565 ?
C49 Li9 Li8 141.3(5) . . ?
C49 Li9 Li1 151.8(5) . . ?
C44 Li9 Ni1 114.8(3) . 7_565 ?
C44 Li9 Ni1 63.7(2) . . ?
C44 Li9 C26 178.5(4) . 7_565 ?
C44 Li9 Li3 120.9(4) . 7_565 ?
C44 Li9 Li8 58.5(3) . . ?
C7 Li9 Ni1 118.1(4) . 7_565 ?
C7 Li9 Ni1 89.8(3) . . ?
C7 Li9 C26 83.9(3) . 7_565 ?
C7 Li9 C43 95.1(4) . . ?
C7 Li9 C25 98.6(4) . 7_565 ?
C7 Li9 C49 150.0(5) . . ?
C7 Li9 C44 97.0(4) . . ?
C7 Li9 Li3 141.9(5) . 7_565 ?
C7 Li9 Li2 152.3(5) . 7_565 ?
C7 Li9 Li8 46.4(3) . . ?
C7 Li9 Li1 52.3(3) . . ?
Li3 Li9 Ni1 51.2(2) 7_565 7_565 ?
Li3 Li9 Ni1 108.9(3) 7_565 . ?
Li2 Li9 Ni1 64.7(3) 7_565 . ?
Li2 Li9 Ni1 61.6(3) 7_565 7_565 ?
Li2 Li9 C26 115.9(4) 7_565 7_565 ?
Li2 Li9 C44 62.9(3) 7_565 . ?
Li2 Li9 Li3 62.2(3) 7_565 7_565 ?
Li2 Li9 Li8 106.1(4) 7_565 . ?
Li2 Li9 Li1 117.7(5) 7_565 . ?
Li8 Li9 Ni1 51.4(2) . . ?
Li8 Li9 Ni1 109.3(3) . 7_565 ?
Li8 Li9 Li3 159.8(4) . 7_565 ?
Li1 Li9 Ni1 65.9(3) . 7_565 ?
Li1 Li9 Ni1 63.4(3) . . ?
Li1 Li9 C26 62.4(3) . 7_565 ?
Li1 Li9 C44 117.2(4) . . ?
Li1 Li9 Li3 106.2(4) . 7_565 ?
Li1 Li9 Li8 63.0(3) . . ?
Ni1 Li2 Ni1 65.5(2) . 7_565 ?
C43 Li2 Ni1 96.5(4) 7_565 . ?
C43 Li2 Ni1 37.73(19) 7_565 7_565 ?
C43 Li2 Li3 121.5(4) 7_565 . ?
C43 Li2 Li9 57.0(3) 7_565 7_565 ?
C43 Li2 Li6 49.8(3) 7_565 7_565 ?
C43 Li2 Li1 98.0(4) 7_565 . ?
C13 Li2 Ni1 98.1(3) . 7_565 ?
C13 Li2 Ni1 39.57(18) . . ?
C13 Li2 C43 134.2(5) . 7_565 ?
C13 Li2 Li3 50.9(3) . . ?
C13 Li2 Li9 101.0(4) . 7_565 ?
C13 Li2 Li6 121.1(4) . 7_565 ?
C13 Li2 Li1 58.2(3) . . ?
C49 Li2 Ni1 94.0(3) 7_565 . ?
C49 Li2 Ni1 120.1(5) 7_565 7_565 ?
C49 Li2 C43 98.7(4) 7_565 7_565 ?
C49 Li2 C13 97.0(4) 7_565 . ?
C49 Li2 C1 142.4(6) 7_565 . ?
C49 Li2 Li3 47.2(3) 7_565 . ?
C49 Li2 Li9 54.6(3) 7_565 7_565 ?
C49 Li2 Li6 141.0(5) 7_565 7_565 ?
C49 Li2 Li1 155.1(5) 7_565 . ?
C1 Li2 Ni1 118.4(4) . . ?
C1 Li2 Ni1 92.3(3) . 7_565 ?
C1 Li2 C43 96.3(4) . 7_565 ?
C1 Li2 C13 96.9(4) . . ?
C1 Li2 Li3 141.1(5) . . ?
C1 Li2 Li9 153.2(6) . 7_565 ?
C1 Li2 Li6 47.2(3) . 7_565 ?
C1 Li2 Li1 52.8(3) . . ?
Li3 Li2 Ni1 53.3(2) . . ?
Li3 Li2 Ni1 111.3(4) . 7_565 ?
Li3 Li2 Li6 162.5(5) . 7_565 ?
Li9 Li2 Ni1 67.7(3) 7_565 . ?
Li9 Li2 Ni1 65.6(3) 7_565 7_565 ?
Li9 Li2 Li3 64.9(3) 7_565 . ?
Li9 Li2 Li6 106.0(5) 7_565 7_565 ?
Li6 Li2 Ni1 109.9(4) 7_565 . ?
Li6 Li2 Ni1 51.8(2) 7_565 7_565 ?
Li1 Li2 Ni1 66.3(3) . 7_565 ?
Li1 Li2 Ni1 65.8(3) . . ?
Li1 Li2 Li3 108.0(4) . . ?
Li1 Li2 Li9 123.0(5) . 7_565 ?
Li1 Li2 Li6 63.2(3) . 7_565 ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 C35 109.4(5) . . ?
C32 C33 C36 110.2(6) . . ?
C32 C33 C34 109.1(6) . . ?
C32 C33 C34A 115.9(16) . . ?
C32 C33 C35A 105.4(14) . . ?
C32 C33 C36A 112.4(16) . . ?
C35 C33 C36 115.1(8) . . ?
C35 C33 C34 104.7(8) . . ?
C36 C33 C34 108.0(9) . . ?
C34A C33 C35A 107.6(10) . . ?
C34A C33 C36A 107.6(10) . . ?
C36A C33 C35A 107.6(10) . . ?
C22 C21 C20 110.4(5) . . ?
C22 C21 C23 112.5(9) . . ?
C22 C21 C24 111.9(8) . . ?
C23 C21 C20 109.3(6) . . ?
C24 C21 C20 111.1(6) . . ?
C24 C21 C23 101.4(9) . . ?
C8 C9 C10 107.2(7) . . ?
C8 C9 C12 109.5(6) . . ?
C8 C9 C11 108.9(5) . . ?
C12 C9 C10 109.6(7) . . ?
C12 C9 C11 114.0(9) . . ?
C11 C9 C10 107.5(7) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Ni1 Li6 Li2 67.9(3) . 7_565 ?
Ni1 Li6 Li7 71.0(3) . . ?
Ni1 Li6 Li1 69.3(3) . 7_565 ?
Ni1 Li6 Li5 71.0(3) . . ?
C43 Li6 Ni1 44.70(19) . . ?
C43 Li6 C2 119.1(4) . 7_565 ?
C43 Li6 Li2 54.9(3) . 7_565 ?
C43 Li6 Li7 51.8(3) . . ?
C43 Li6 Li1 94.2(3) . 7_565 ?
C43 Li6 Li5 98.3(4) . . ?
C25 Li6 Ni1 44.93(19) . . ?
C25 Li6 C43 89.6(3) . . ?
C25 Li6 C2 121.1(4) . 7_565 ?
C25 Li6 Li2 92.8(3) . 7_565 ?
C25 Li6 Li7 98.8(4) . . ?
C25 Li6 Li1 55.2(3) . 7_565 ?
C25 Li6 Li5 52.2(3) . . ?
C2 Li6 Ni1 134.7(3) 7_565 . ?
C2 Li6 Li2 71.0(3) 7_565 7_565 ?
C2 Li6 Li7 139.9(4) 7_565 . ?
C2 Li6 Li1 71.3(3) 7_565 7_565 ?
C2 Li6 Li5 142.6(4) 7_565 . ?
C1 Li6 Ni1 107.5(3) 7_565 . ?
C1 Li6 C43 102.3(4) 7_565 . ?
C1 Li6 C25 102.6(4) 7_565 . ?
C1 Li6 C2 27.25(19) 7_565 7_565 ?
C1 Li6 C31 145.3(5) 7_565 . ?
C1 Li6 Li2 48.2(3) 7_565 7_565 ?
C1 Li6 Li7 146.3(5) 7_565 . ?
C1 Li6 Li1 47.9(3) 7_565 7_565 ?
C1 Li6 Li5 147.3(5) 7_565 . ?
C31 Li6 Ni1 107.2(4) . . ?
C31 Li6 C43 102.0(4) . . ?
C31 Li6 C25 101.9(4) . . ?
C31 Li6 C2 118.0(4) . 7_565 ?
C31 Li6 Li2 152.8(5) . 7_565 ?
C31 Li6 Li7 50.1(3) . . ?
C31 Li6 Li1 152.2(5) . 7_565 ?
C31 Li6 Li5 49.8(3) . . ?
Li7 Li6 Li2 105.4(4) . 7_565 ?
Li7 Li6 Li1 139.9(4) . 7_565 ?
Li7 Li6 Li5 65.7(4) . . ?
Li1 Li6 Li2 53.4(3) 7_565 7_565 ?
Li5 Li6 Li2 138.5(4) . 7_565 ?
Li5 Li6 Li1 105.9(4) . 7_565 ?
Ni1 Li8 C14 70.0(2) . . ?
Ni1 Li8 Li9 67.7(3) . . ?
Ni1 Li8 Li7 70.8(3) . . ?
Ni1 Li8 Li4 70.8(3) . . ?
Ni1 Li8 Li1 66.2(3) . . ?
C43 Li8 Ni1 44.64(18) . . ?
C43 Li8 C13 89.2(3) . . ?
C43 Li8 C14 114.6(3) . . ?
C43 Li8 C8 119.2(4) . . ?
C43 Li8 Li9 53.4(3) . . ?
C43 Li8 Li7 51.9(3) . . ?
C43 Li8 Li4 97.7(3) . . ?
C43 Li8 Li1 90.7(4) . . ?
C13 Li8 Ni1 44.54(17) . . ?
C13 Li8 C14 25.58(18) . . ?
C13 Li8 C8 117.9(4) . . ?
C13 Li8 Li9 93.5(3) . . ?
C13 Li8 Li7 98.2(4) . . ?
C13 Li8 Li4 52.5(3) . . ?
C13 Li8 Li1 54.4(3) . . ?
C7 Li8 Ni1 105.0(3) . . ?
C7 Li8 C43 100.8(4) . . ?
C7 Li8 C13 101.0(4) . . ?
C7 Li8 C14 97.9(3) . . ?
C7 Li8 C8 26.8(2) . . ?
C7 Li8 Li9 47.7(3) . . ?
C7 Li8 Li7 146.3(5) . . ?
C7 Li8 Li4 147.4(5) . . ?
C7 Li8 Li1 47.3(3) . . ?
C7 Li8 C37 148.6(4) . . ?
C14 Li8 Li9 110.4(3) . . ?
C14 Li8 Li1 60.2(3) . . ?
C8 Li8 Ni1 131.8(3) . . ?
C8 Li8 C14 104.4(3) . . ?
C8 Li8 Li9 70.5(3) . . ?
C8 Li8 Li7 143.5(4) . . ?
C8 Li8 Li4 142.7(4) . . ?
C8 Li8 Li1 70.0(3) . . ?
Li7 Li8 C14 111.0(4) . . ?
Li7 Li8 Li9 103.8(4) . . ?
Li7 Li8 Li4 64.6(3) . . ?
Li7 Li8 Li1 136.4(4) . . ?
Li4 Li8 C14 49.8(3) . . ?
Li4 Li8 Li9 138.3(4) . . ?
Li4 Li8 Li1 106.2(4) . . ?
Li1 Li8 Li9 53.0(3) . . ?
C37 Li8 Ni1 106.3(3) . . ?
C37 Li8 C43 101.2(4) . . ?
C37 Li8 C13 101.5(4) . . ?
C37 Li8 C14 93.1(4) . . ?
C37 Li8 C8 121.9(4) . . ?
C37 Li8 Li9 150.5(5) . . ?
C37 Li8 Li7 49.2(3) . . ?
C37 Li8 Li4 49.0(3) . . ?
C37 Li8 Li1 153.4(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C43 Li7 Ni1 37.33(18) . . ?
C43 Li7 C44 31.0(2) . . ?
C43 Li7 Li6 54.4(3) . . ?
C43 Li7 Li8 53.9(3) . . ?
C43 Li7 Li4 94.3(4) . . ?
C43 Li7 Li5 93.8(4) . . ?
C44 Li7 Ni1 68.3(2) . . ?
C44 Li7 Li6 67.1(3) . . ?
C44 Li7 Li8 66.8(3) . . ?
C44 Li7 Li4 120.6(4) . . ?
C44 Li7 Li5 120.0(4) . . ?
C31 Li7 Ni1 93.5(4) . . ?
C31 Li7 C43 105.6(5) . . ?
C31 Li7 C44 111.0(5) . . ?
C31 Li7 Li6 51.3(3) . . ?
C31 Li7 Li8 146.2(5) . . ?
C31 Li7 Li4 103.1(5) . . ?
C31 Li7 Li5 45.9(3) . . ?
Li6 Li7 Ni1 53.3(2) . . ?
Li6 Li7 Li8 102.7(4) . . ?
Li6 Li7 Li4 104.0(4) . . ?
Li6 Li7 Li5 57.3(3) . . ?
Li8 Li7 Ni1 53.5(2) . . ?
Li8 Li7 Li4 58.2(3) . . ?
Li8 Li7 Li5 104.1(4) . . ?
Li4 Li7 Ni1 62.3(2) . . ?
Li4 Li7 Li5 59.6(3) . . ?
C37 Li7 Ni1 94.8(3) . . ?
C37 Li7 C43 106.7(4) . . ?
C37 Li7 C44 111.9(5) . . ?
C37 Li7 C31 136.4(6) . . ?
C37 Li7 Li6 147.1(5) . . ?
C37 Li7 Li8 52.8(3) . . ?
C37 Li7 Li4 46.3(3) . . ?
C37 Li7 Li5 103.5(5) . . ?
Li5 Li7 Ni1 61.7(3) . . ?
C13 Li4 Ni1 37.15(17) . . ?
C13 Li4 C14 30.6(2) . . ?
C13 Li4 Li3 54.1(3) . . ?
C13 Li4 Li8 53.4(3) . . ?
C13 Li4 Li7 93.2(3) . . ?
C13 Li4 Li5 93.6(4) . . ?
C14 Li4 Ni1 67.7(2) . . ?
C14 Li4 Li3 67.6(3) . . ?
C14 Li4 Li8 65.5(3) . . ?
C14 Li4 Li7 118.6(4) . . ?
C14 Li4 Li5 119.9(4) . . ?
C19 Li4 Ni1 93.1(3) . . ?
C19 Li4 C13 104.8(4) . . ?
C19 Li4 C14 110.8(5) . . ?
C19 Li4 Li3 50.7(3) . . ?
C19 Li4 Li8 145.6(5) . . ?
C19 Li4 Li7 104.6(5) . . ?
C19 Li4 C37 138.3(5) . . ?
C19 Li4 Li5 46.0(3) . . ?
Li3 Li4 Ni1 52.8(2) . . ?
Li3 Li4 Li7 103.6(4) . . ?
Li3 Li4 Li5 56.8(3) . . ?
Li8 Li4 Ni1 53.0(2) . . ?
Li8 Li4 Li3 101.9(3) . . ?
Li8 Li4 Li7 57.1(3) . . ?
Li8 Li4 Li5 104.0(4) . . ?
Li7 Li4 Ni1 61.7(2) . . ?
C37 Li4 Ni1 94.1(3) . . ?
C37 Li4 C13 105.6(4) . . ?
C37 Li4 C14 110.0(4) . . ?
C37 Li4 Li3 146.1(5) . . ?
C37 Li4 Li8 52.2(3) . . ?
C37 Li4 Li7 46.0(3) . . ?
C37 Li4 Li5 104.1(5) . . ?
Li5 Li4 Ni1 61.8(2) . . ?
Li5 Li4 Li7 60.6(3) . . ?
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 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Ni1 Li1 Ni1 64.1(2) . 7_565 ?
C25 Li1 Ni1 94.7(4) 7_565 . ?
C25 Li1 Ni1 37.13(19) 7_565 7_565 ?
C25 Li1 Li9 57.0(3) 7_565 . ?
C25 Li1 Li2 96.3(4) 7_565 . ?
C25 Li1 Li6 49.4(3) 7_565 7_565 ?
C25 Li1 Li8 120.5(4) 7_565 . ?
C13 Li1 Ni1 38.51(18) . . ?
C13 Li1 Ni1 96.1(3) . 7_565 ?
C13 Li1 C25 131.6(5) . 7_565 ?
C13 Li1 Li9 98.7(4) . . ?
C13 Li1 Li2 57.1(3) . . ?
C13 Li1 Li6 120.3(4) . 7_565 ?
C13 Li1 Li8 49.6(3) . . ?
C1 Li1 Ni1 116.0(4) . . ?
C1 Li1 Ni1 91.2(4) . 7_565 ?
C1 Li1 C25 96.3(4) . 7_565 ?
C1 Li1 C13 96.4(4) . . ?
C1 Li1 Li9 152.9(6) . . ?
C1 Li1 Li2 53.3(3) . . ?
C1 Li1 Li6 47.4(3) . 7_565 ?
C1 Li1 Li8 140.7(5) . . ?
C7 Li1 Ni1 92.5(4) . . ?
C7 Li1 Ni1 118.3(4) . 7_565 ?
C7 Li1 C25 98.6(4) . 7_565 ?
C7 Li1 C13 95.8(4) . . ?
C7 Li1 C1 146.5(6) . . ?
C7 Li1 Li9 53.5(3) . . ?
C7 Li1 Li2 152.2(5) . . ?
C7 Li1 Li6 142.0(5) . 7_565 ?
C7 Li1 Li8 47.0(3) . . ?
Li9 Li1 Ni1 66.4(3) . . ?
Li9 Li1 Ni1 64.8(3) . 7_565 ?
Li9 Li1 Li6 105.5(5) . 7_565 ?
Li9 Li1 Li8 64.1(4) . . ?
Li2 Li1 Ni1 64.4(3) . 7_565 ?
Li2 Li1 Ni1 62.9(3) . . ?
Li2 Li1 Li9 119.3(5) . . ?
Li2 Li1 Li6 63.5(3) . 7_565 ?
Li2 Li1 Li8 105.3(4) . . ?
Li6 Li1 Ni1 108.1(4) 7_565 . ?
Li6 Li1 Ni1 51.3(2) 7_565 7_565 ?
Li6 Li1 Li8 159.9(5) 7_565 . ?
Li8 Li1 Ni1 52.5(2) . . ?
Li8 Li1 Ni1 109.3(4) . 7_565 ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 . . ?
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 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 . . ?
C37 C38 C39 178.4(7) . . ?
Li7 C37 Li8 77.9(4) . . ?
Li7 C37 Li4 87.7(4) . . ?
Li4 C37 Li8 78.8(4) . . ?
C38 C37 Li8 147.3(6) . . ?
C38 C37 Li7 121.2(6) . . ?
C38 C37 Li4 124.5(5) . . ?
C38 C39 C42 107.6(7) . . ?
C38 C39 C40 113.0(9) . . ?
C38 C39 C41 107.8(8) . . ?
C38 C39 C42A 109.5(12) . . ?
C38 C39 C40A 109.1(11) . . ?
C40 C39 C42 110.6(12) . . ?
C40 C39 C41 110.3(12) . . ?
C41 C39 C42 107.3(12) . . ?
C42A C39 C40A 98.0(18) . . ?
C41A C39 C38 113.3(10) . . ?
C41A C39 C42A 118.2(17) . . ?
C41A C39 C40A 107.3(17) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 Li5 Ni1 68.6(2) . . ?
C26 Li5 Li3 67.3(3) . . ?
C26 Li5 Li6 66.4(3) . . ?
C26 Li5 Li7 119.6(4) . . ?
C26 Li5 Li4 121.5(4) . . ?
C25 Li5 Ni1 37.46(17) . . ?
C25 Li5 C26 31.2(2) . . ?
C25 Li5 Li3 54.3(3) . . ?
C25 Li5 Li6 53.6(3) . . ?
C25 Li5 Li7 93.4(4) . . ?
C25 Li5 Li4 94.8(4) . . ?
C19 Li5 Ni1 93.8(3) . . ?
C19 Li5 C26 111.6(5) . . ?
C19 Li5 C25 106.0(4) . . ?
C19 Li5 C31 137.9(6) . . ?
C19 Li5 Li3 51.7(3) . . ?
C19 Li5 Li6 146.3(5) . . ?
C19 Li5 Li7 104.1(4) . . ?
C19 Li5 Li4 46.2(3) . . ?
C31 Li5 Ni1 93.6(3) . . ?
C31 Li5 C26 109.7(5) . . ?
C31 Li5 C25 104.9(4) . . ?
C31 Li5 Li3 146.5(5) . . ?
C31 Li5 Li6 51.2(3) . . ?
C31 Li5 Li7 46.1(3) . . ?
C31 Li5 Li4 103.5(4) . . ?
Li3 Li5 Ni1 53.4(2) . . ?
Li3 Li5 Li6 102.5(4) . . ?
Li3 Li5 Li7 104.4(4) . . ?
Li3 Li5 Li4 58.7(3) . . ?
Li6 Li5 Ni1 53.2(2) . . ?
Li6 Li5 Li7 57.1(3) . . ?
Li6 Li5 Li4 104.0(4) . . ?
Li7 Li5 Ni1 61.7(2) . . ?
Li4 Li5 Ni1 62.4(2) . . ?
Li4 Li5 Li7 59.8(3) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C3 C6A H6AA 109.5 . . ?
C3 C6A H6AB 109.5 . . ?
C3 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3 C5A H5AA 109.5 . . ?
C3 C5A H5AB 109.5 . . ?
C3 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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
Li3 C13 C14 Li8 140.8(4) . . . . ?
Li3 C13 C14 Li4 69.8(4) . . . . ?
Li3 C50 C51 C54 -2.2(9) 7_565 . . . ?
Li3 C50 C51 C52 -120.4(8) 7_565 . . . ?
Li3 C50 C51 C53 112.9(7) 7_565 . . . ?
Li3 C50 C51 C52A -62.0(18) 7_565 . . . ?
Li3 C50 C51 C54A 52(2) 7_565 . . . ?
Li3 C50 C51 C53A -169.9(14) 7_565 . . . ?
Li9 C26 C25 Li3 78.3(4) 7_565 . . . ?
Li9 C26 C25 Li6 -140.4(4) 7_565 . . . ?
Li9 C26 C25 Li1 -64.8(3) 7_565 . . 7_565 ?
Li9 C26 C25 Li5 148.5(4) 7_565 . . . ?
Li9 C26 C27 C29 95.2(5) 7_565 . . . ?
Li9 C26 C27 C28 -25.0(6) 7_565 . . . ?
Li9 C26 C27 C30 -148.1(5) 7_565 . . . ?
Li9 C43 C44 Li7 148.9(4) . . . . ?
Li9 C49 C50 Li3 -94.3(8) . . . 7_565 ?
Li9 C44 C45 C48 26.8(7) . . . . ?
Li9 C44 C45 C47 -93.5(6) . . . . ?
Li9 C44 C45 C46 147.8(6) . . . . ?
Li9 C7 C8 Li8 -96.8(8) . . . . ?
Li2 C43 C44 Li9 64.8(3) 7_565 . . . ?
Li2 C43 C44 Li7 -146.3(4) 7_565 . . . ?
Li2 C13 C14 Li8 -142.2(4) . . . . ?
Li2 C13 C14 Li4 146.8(4) . . . . ?
Li2 C49 C50 Li3 95.7(9) 7_565 . . 7_565 ?
Li6 C43 C44 Li9 140.4(4) . . . . ?
Li6 C43 C44 Li7 -70.8(4) . . . . ?
Li6 C2 C1 Li2 -92.4(8) 7_565 . . . ?
Li6 C2 C1 Li1 93.2(8) 7_565 . . . ?
Li6 C2 C3 C5 -116.2(6) 7_565 . . . ?
Li6 C2 C3 C6 125.0(6) 7_565 . . . ?
Li6 C2 C3 C4 4.2(7) 7_565 . . . ?
Li6 C2 C3 C6A 77.5(13) 7_565 . . . ?
Li6 C2 C3 C5A -163.8(13) 7_565 . . . ?
Li6 C2 C3 C4A -44.9(13) 7_565 . . . ?
Li8 C43 C44 Li9 -77.7(3) . . . . ?
Li8 C43 C44 Li7 71.2(4) . . . . ?
Li8 C13 C14 Li4 -71.0(4) . . . . ?
Li8 C14 C15 C17 168.1(5) . . . . ?
Li8 C14 C15 C16 52.1(8) . . . . ?
Li8 C14 C15 C18 -73.5(8) . . . . ?
Li8 C8 C9 C10 117.0(7) . . . . ?
Li8 C8 C9 C12 -1.9(11) . . . . ?
Li8 C8 C9 C11 -127.0(7) . . . . ?
Li7 C43 C44 Li9 -148.9(4) . . . . ?
Li7 C44 C45 C48 -122.3(5) . . . . ?
Li7 C44 C45 C47 117.4(6) . . . . ?
Li7 C44 C45 C46 -1.3(7) . . . . ?
Li4 C13 C14 Li8 71.0(4) . . . . ?
Li4 C14 C15 C17 -119.8(6) . . . . ?
Li4 C14 C15 C16 124.1(7) . . . . ?
Li4 C14 C15 C18 -1.4(8) . . . . ?
Li1 C13 C14 Li8 -76.8(3) . . . . ?
Li1 C13 C14 Li4 -147.8(4) . . . . ?
Li1 C7 C8 Li8 96.3(9) . . . . ?
Li5 C26 C25 Li3 -70.2(4) . . . . ?
Li5 C26 C25 Li9 -148.5(4) . . . 7_565 ?
Li5 C26 C25 Li6 71.1(4) . . . . ?
Li5 C26 C25 Li1 146.7(4) . . . 7_565 ?
Li5 C26 C27 C29 -117.6(5) . . . . ?
Li5 C26 C27 C28 122.1(5) . . . . ?
Li5 C26 C27 C30 -0.9(6) . . . . ?

#----------------------------------------------------------------------------#
#                   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 0.000 -0.338 0.250 196.9 26.3 ?
2 0.000 0.338 0.750 196.9 26.3 ?
3 0.076 0.206 0.123 14.7 0.0 ?
4 0.076 0.794 0.623 14.7 0.0 ?
5 0.188 0.131 0.874 16.8 1.2 ?
6 0.188 0.869 0.374 16.8 1.2 ?
7 0.312 0.369 0.126 16.8 1.1 ?
8 0.312 0.631 0.626 16.8 1.1 ?
9 0.500 0.162 0.250 196.9 26.3 ?
10 0.500 0.838 0.750 196.9 26.3 ?
11 0.424 0.294 0.877 14.7 0.0 ?
12 0.424 0.706 0.377 14.7 0.0 ?
13 0.576 0.294 0.623 14.7 0.0 ?
14 0.576 0.706 0.123 14.7 0.0 ?
15 0.688 0.369 0.374 16.8 1.2 ?
16 0.688 0.631 0.874 16.8 1.2 ?
17 0.812 0.131 0.626 16.8 1.1 ?
18 0.812 0.869 0.126 16.8 1.1 ?
19 0.924 0.206 0.377 14.7 0.0 ?
20 0.924 0.794 0.877 14.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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


#----------------------------------------------------------------------------#
#                   SHELX HKL AND FAB FILE                                   #
#----------------------------------------------------------------------------#


# 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_22EH165_AMB-969
_database_code_depnum_ccdc_archive 'CCDC 2254778'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;

_audit_creation_date             2023-04-07T14:49:00-00:00

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

_chemical_formula_moiety         'C106 H164 Li20 Ni2 O6'
_chemical_formula_sum            'C106 H164 Li20 Ni2 O6'
_chemical_formula_weight         1790.58

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0955(2)
_cell_length_b                   13.51440(10)
_cell_length_c                   17.7720(2)
_cell_angle_alpha                75.6700(10)
_cell_angle_beta                 81.8670(10)
_cell_angle_gamma                75.3240(10)
_cell_volume                     2937.54(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    69452
_cell_measurement_theta_min      2.562
_cell_measurement_theta_max      78.774

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.148
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_F_000             964
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.1172
-1 0 -1 0.1495
0 0 -1 0.0573
0 0 1 0.0905
-1 0 1 0.1542
1 0 -1 0.1268
1 0 0 0.13
-1 0 0 0.1636
-1 1 1 0.1733
1 -1 -1 0.13
1 1 1 0.1266
0 1 1 0.1591
0 -1 -1 0.124
-1 -1 -1 0.1645
1 -1 0 0.1319
-1 1 0 0.1763
0 1 0 0.1778
0 -1 0 0.126
5 8 0 0.1316
-8 -5 -1 0.1793
-4 -8 1 0.1601
1 -7 4 0.1224
-1 -7 4 0.1407
-1 1 -1 0.1684
0 1 -1 0.1464
0 -1 1 0.1223
3 6 -6 0.115
-7 1 -5 0.1544
0 -1 10 0.0886
3 3 11 0.1045
7 3 8 0.108
3 5 11 0.108
-7 1 5 0.1567
0 5 11 0.133
4 7 8 0.1247
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 0.9996 -1.0001 -0.1523 0.0542 -0.1065
-0.9996 0.0008 -0.9989 -0.0791 -0.0029 0.1218
-0.0000 0.0002 -0.9998 -0.0857 -0.0265 0.0022
0.0000 -0.0002 0.9998 0.0857 0.0265 -0.0022
-0.9996 0.0003 1.0007 0.0924 0.0501 0.1173
0.9996 -0.0003 -1.0007 -0.0924 -0.0501 -0.1173
0.9996 -0.0006 -0.0009 -0.0066 -0.0236 -0.1195
-0.9996 0.0006 0.0009 0.0066 0.0236 0.1195
-0.9989 1.0003 1.0013 0.0324 0.1545 0.1280
0.9989 -1.0003 -1.0013 -0.0324 -0.1545 -0.1280
1.0003 0.9992 0.9995 0.0192 0.1072 -0.1110
0.0007 0.9997 1.0004 0.0258 0.1308 0.0085
-0.0007 -0.9997 -1.0004 -0.0258 -0.1308 -0.0085
-1.0003 -0.9992 -0.9995 -0.0192 -0.1072 0.1110
0.9990 -1.0005 -0.0015 0.0533 -0.1279 -0.1303
-0.9990 1.0005 0.0015 -0.0533 0.1279 0.1303
0.0007 0.9999 0.0006 -0.0599 0.1043 0.0108
-0.0007 -0.9999 -0.0006 0.0599 -0.1043 -0.0108
5.3706 7.5759 -0.1198 -0.5001 0.6607 -0.5598
-7.7720 -5.2609 -0.9060 0.2891 -0.3899 0.8743
-3.7250 -8.1289 0.6271 0.5660 -0.7436 0.3559
0.9555 -6.8859 3.9577 0.7462 -0.6357 -0.1977
-1.3836 -7.4272 3.5297 0.7573 -0.6485 0.0770
-0.9990 1.0007 -0.9983 -0.1391 0.1014 0.1325
0.0007 1.0002 -0.9992 -0.1457 0.0778 0.0130
-0.0007 -1.0002 0.9992 0.1457 -0.0778 -0.0130
3.3042 5.7576 -5.9134 -0.8742 0.3658 -0.3194
-7.3234 1.0670 -4.6010 -0.4103 0.1615 0.8975
-0.3183 -1.4971 10.4924 0.9915 0.1300 -0.0017
2.6104 3.2905 11.3085 0.7550 0.5821 -0.3019
7.1319 2.9182 7.5832 0.4282 0.3379 -0.8381
3.1079 4.8366 10.7139 0.6080 0.7159 -0.3433
-6.8593 1.3218 4.7630 0.3742 0.4259 0.8238
0.4613 4.6268 10.8471 0.6494 0.7599 -0.0294
4.0932 7.1274 8.2519 0.2530 0.8663 -0.4307

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

_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
        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_correction_T_min  0.434
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.901
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.101
_oxdiff_exptl_absorpt_empirical_full_min 0.769

#----------------------------------------------------------------------------#
#                   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      -0.0065783
_diffrn_orient_matrix_ub_12      -0.0599972
_diffrn_orient_matrix_ub_13      0.0857382
_diffrn_orient_matrix_ub_21      -0.0235445
_diffrn_orient_matrix_ub_22      0.1043178
_diffrn_orient_matrix_ub_23      0.0265596
_diffrn_orient_matrix_ub_31      -0.1195665
_diffrn_orient_matrix_ub_32      0.0108336
_diffrn_orient_matrix_ub_33      -0.0022454
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_number            114169
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.575
_diffrn_reflns_theta_max         74.5
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             11964
_reflns_number_gt                10927
_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    -73.00 -16.00   0.50    0.40    --  -23.00 131.00  52.00  114
  2  ω    -78.00 -19.00   0.50    0.40    --  -23.00 138.00-132.00  118
  3  ω    -36.00  49.00   0.50    0.40    --  -23.00  45.00-180.00  170
  4  ω    -68.00 -12.00   0.50    0.40    --  -23.00 125.00 -60.00  112
  5  ω    -21.00   5.00   0.50    0.40    --  -23.00 -88.00-105.93   52
  6  ω    -95.00  -6.00   0.50    0.40    --  -23.00 -61.00  30.00  178
  7  ω      4.00  34.00   0.50    0.40    --   34.00  93.00-117.75   60
  8  ω      5.00  42.00   0.50    0.40    --   34.00  91.00  22.27   74
  9  ω     17.00  43.00   0.50    0.40    --   46.00  90.00 -85.13   52
 10  ω    -23.00  63.00   0.50    0.40    --   47.92 -57.00-120.00  172
 11  ω     27.00 122.00   0.50    0.40    --   50.00  77.00   8.79  190
 12  ω     27.00 122.00   0.50    0.40    --   50.00  77.00 107.48  190
 13  ω     31.00 126.00   0.50    0.40    --   54.00  77.00-139.60  190
 14  ω     31.00 126.00   0.50    0.40    --   54.00  77.00 145.02  190
 15  ω     31.00 126.00   0.50    0.40    --   54.00  77.00-161.67  190
 16  ω     35.00 131.00   0.50    0.40    --   58.00  77.00  23.32  192
 17  ω     40.00 135.00   0.50    0.40    --   62.00  75.00 -57.37  190
 18  ω     40.00 135.00   0.50    0.40    --   62.00  76.00 154.97  190
 19  ω     39.00 135.00   0.50    0.40    --   62.00  77.00 -18.25  192
 20  ω     40.00 135.00   0.50    0.40    --   62.00  75.00 -38.90  190
 21  ω     39.00 135.00   0.50    0.40    --   62.00  77.00-169.81  192
 22  ω     43.00 139.00   0.50    0.40    --   66.00  77.00  54.67  192
 23  ω     49.00 143.00   0.50    0.40    --   70.00  73.00  33.58  188
 24  ω     49.00 143.00   0.50    0.40    --   70.00  74.00 136.40  188
 25  ω     47.00 143.00   0.50    0.40    --   70.00  77.00 103.06  192
 26  ω     48.00 143.00   0.50    0.40    --   70.00  76.00  78.62  190
 27  ω     47.00 143.00   0.50    0.40    --   70.00  77.00-160.28  192
 28  ω     48.00 143.00   0.50    0.40    --   70.00  76.00-135.26  190
 29  ω     47.00 143.00   0.50    0.40    --   70.00  77.00-112.40  192
 30  ω     51.00 146.00   0.50    0.40    --   74.00  77.00 -11.30  190
 31  ω     60.00 146.00   0.50    0.40    --   74.00  51.00  -7.46  172
 32  ω     57.00 151.00   0.50    0.40    --   78.00  73.00-165.03  188
 33  ω     67.00 159.00   0.50    2.50    --   86.00  67.00-132.08  184
 34  ω     15.00 107.00   0.50    2.50    --   86.00-101.00-140.95  184
 35  ω     73.00 162.00   0.50    2.50    --   90.00  64.00 -57.60  178
 36  ω     75.00 162.00   0.50    2.50    --   90.00  58.00  38.37  174
 37  ω     74.00 162.00   0.50    2.50    --   90.00  59.00 -77.56  176
 38  ω     91.00 177.00   0.50    2.50    --  113.25  77.00  90.00  172
 39  ω     42.00 102.00   0.50    2.50    --  113.25 -77.00  90.00  120
 40  ω     91.00 177.00   0.50    2.50    --  113.25  77.00   0.00  172
 41  ω     42.00 106.00   0.50    2.50    --  113.25 -94.00  30.00  128
 42  ω     81.00 106.00   0.50    2.50    --  113.25 -94.00 150.00   50
 43  ω     91.00 175.00   0.50    2.50    --  113.25  77.00 -30.00  168
 44  ω     45.00  89.00   0.50    2.50    --  113.25 -77.00   0.00   88
 45  ω     97.00 160.00   0.50    2.50    --  113.25  61.00  90.00  126
 46  ω     69.00  95.00   0.50    2.50    --  113.25 -77.00 120.00   52
 47  ω     97.00 158.00   0.50    2.50    --  113.25  61.00  60.00  122
 48  ω     97.00 165.00   0.50    2.50    --  113.25  61.00 150.00  136
 49  ω     81.00 106.00   0.50    2.50    --  113.25 -94.00 -90.00   50
 50  ω     91.00 123.00   0.50    2.50    --  113.25  77.00-150.00   64
 51  ω    128.00 175.00   0.50    2.50    --  113.25  77.00-150.00   94
 52  ω     91.00 117.00   0.50    2.50    --  113.25  77.00  30.00   52
 53  ω     42.00  68.00   0.50    2.50    --  113.25 -77.00 120.00   52
 54  ω     43.00  75.00   0.50    2.50    --  113.25 -94.00 -90.00   64
 55  ω     45.00 101.00   0.50    2.50    --  113.25 -77.00  30.00  112
 56  ω    125.00 176.00   0.50    2.50    --  113.25  77.00-180.00  102
 57  ω    143.00 169.00   0.50    2.50    --  113.25  61.00-150.00   52
 58  ω    128.00 163.00   0.50    2.50    --  113.25  61.00-180.00   70
 59  ω     91.00 117.00   0.50    2.50    --  113.25  77.00-180.00   52
 60  ω    102.00 129.00   0.50    2.50    --  113.25  42.00  20.91   54
 61  ω     97.00 123.00   0.50    2.50    --  113.25  61.00-150.00   52
 62  ω     43.00  94.00   0.50    2.50    --  113.25 -77.00 -30.00  102
 63  ω    100.00 160.00   0.50    2.50    --  113.25  61.00 -90.00  120
 64  ω     97.00 124.00   0.50    2.50    --  113.25  61.00-180.00   54
 65  ω     97.00 139.00   0.50    2.50    --  113.25  61.00-120.00   84
 66  ω    134.00 171.00   0.50    2.50    --  113.25  77.00 -60.00   74
 67  ω    128.00 155.00   0.50    2.50    --  113.25  61.00 120.00   54
 68  ω     91.00 123.00   0.50    2.50    --  113.25  77.00 -60.00   64
 69  ω    136.00 177.00   0.50    2.50    --  113.25  77.00 -90.00   82
 70  ω     96.00 121.00   0.50    2.50    --  113.25  77.00 -90.00   50
 71  ω    136.00 173.00   0.50    2.50    --  113.25  77.00  60.00   74
 72  ω     97.00 123.00   0.50    2.50    --  113.25  61.00 120.00   52
 73  ω     43.00  81.00   0.50    2.50    --  113.25 -77.00 -90.00   76
 74  ω     79.00 106.00   0.50    2.50    --  113.25 -94.00 -60.00   54
 75  ω     91.00 127.00   0.50    2.50    --  113.25  77.00  60.00   72
 76  ω    140.00 169.00   0.50    2.50    --  113.25  68.00-132.92   58
 77  ω     94.00 131.00   0.50    2.50    --  113.25  68.00-132.92   74
 78  ω     42.00  96.00   0.50    2.50    --  113.25 -77.00 150.00  108
 79  ω     74.00 103.00   0.50    2.50    --  113.25 -94.00-150.00   58
 80  ω     76.00 106.00   0.50    2.50    --  113.25 -94.00-120.00   60
 81  ω     97.00 149.00   0.50    2.50    --  113.25  61.00 -60.00  104
 82  ω    152.00 177.00   0.50    2.50    --  113.25  42.00  20.91   50
 83  ω    129.00 171.00   0.50    2.50    --  113.25  61.00   0.00   84
 84  ω     42.00 100.00   0.50    2.50    --  113.25 -77.00 -60.00  116
 85  ω     43.00  69.00   0.50    2.50    --  113.25 -94.00-150.00   52
 86  ω     97.00 123.00   0.50    2.50    --  113.25  61.00   0.00   52
 87  ω     42.00 106.00   0.50    2.50    --  113.25 -94.00  90.00  128
 88  ω    142.00 168.00   0.50    2.50    --  113.25  61.00  30.00   52
 89  ω     42.00  73.00   0.50    2.50    --  113.25 -94.00-120.00   62
 90  ω     97.00 169.00   0.50    2.50    --  113.25  61.00 -30.00  144
 91  ω     97.00 133.00   0.50    2.50    --  113.25  61.00  30.00   72
 92  ω    134.00 177.00   0.50    2.50    --  113.25  77.00 120.00   86
 93  ω     91.00 126.00   0.50    2.50    --  113.25  77.00 120.00   70
 94  ω    138.00 175.00   0.50    2.50    --  113.25  77.00-120.00   74
 95  ω    127.00 177.00   0.50    2.50    --  113.25  77.00 150.00  100
 96  ω     51.00  77.00   0.50    2.50    --  113.25 -94.00 150.00   52
 97  ω     91.00 117.00   0.50    2.50    --  113.25  77.00-120.00   52
 98  ω    150.00 177.00   0.50    2.50    --  113.25  77.00  30.00   54
 99  ω     92.00 121.00   0.50    2.50    --  113.25  77.00 150.00   58
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_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)+(0.1541P)²+1.3395P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11964
_refine_ls_number_parameters     677
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2409
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.4
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.065

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C48-C47A \\sim C48A-C47 \\sim C49-C47
 with sigma of 0.002
 C18-C17 \\sim C18A-C17A
 with sigma of 0.002
 C17A-C16 \\sim C17-C16
 with sigma of 0.002
3. Rigid bond restraints
 C28, C30, C27, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C54, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C24A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C26, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C49, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C49, C47A, C48A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C21, C22, C23, C24A, C25, C25A
 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(C28) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.008
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(C25)+Sof(H25A)+Sof(H25B)+Sof(H25C)]+1*[Sof(C25A)+Sof(H25D)+Sof(H25E)+
 Sof(H25F)]+1*[Sof(C24A)+Sof(H24A)+Sof(H24B)+Sof(H24C)]=2 with esd of 0.0001
 Sof(H13A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H13)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(H49D)=Sof(H49E)=Sof(H49F)=
 Sof(C47A)=Sof(H47A)=1-FVAR(2)
 Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=FVAR(2)
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18A)=
 Sof(H18A)=Sof(C17A)=1-FVAR(3)
 Sof(C17)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C18)=Sof(H18)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(3)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(4)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=FVAR(5)
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C8(H8), C3(H3), C13(H13A), C13(H13), C42(H42), C18(H18), C47(H47),
 C28(H28), C47A(H47A), C18A(H18A)
6.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C52(H52A,H52B), C33(H33A,H33B), C31(H31A,H31B)
6.c Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C20(H20D,H20E,H20F), C19(H19A,H19B,H19C), C19(H19D,H19E,
 H19F), C48A(H48A,H48B,H48C), C49(H49A,H49B,H49C), C49(H49D,H49E,H49F),
 C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C15A(H15D,H15E,
 H15F), C48(H48D,H48E,H48F), C25A(H25D,H25E,H25F), C24A(H24A,H24B,H24C),
 C54(H54A,H54B,H54C)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C53(H53A,H53B,H53C), C44(H44A,H44B,
 H44C), C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C10(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C43(H43A,H43B,H43C), C51(H51A,
 H51B,H51C), C34(H34A,H34B,H34C)
;

#----------------------------------------------------------------------------#
#                   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 0.42104(3) 0.70177(3) 0.32155(2) 0.04902(16) Uani 1 1 d . . . . .
O2 O 0.66311(14) 0.49873(13) 0.54886(9) 0.0533(4) Uani 1 1 d . . . . .
O3 O 0.25504(18) 0.18907(17) 0.71041(13) 0.0734(5) Uani 1 1 d . . . . .
O1 O 0.3148(3) 1.00388(19) 0.37315(16) 0.0954(8) Uani 1 1 d . . . . .
C36 C 0.60554(19) 0.62497(17) 0.43587(13) 0.0489(5) Uani 1 1 d . . . . .
C35 C 0.52983(19) 0.65336(17) 0.39610(13) 0.0480(5) Uani 1 1 d . . . . .
C37 C 0.68695(19) 0.58629(19) 0.49370(14) 0.0513(5) Uani 1 1 d . . . . .
C6 C 0.4402(2) 0.58079(19) 0.27658(13) 0.0524(5) Uani 1 1 d . . . . .
C11 C 0.2868(2) 0.74135(19) 0.38062(14) 0.0535(5) Uani 1 1 d . . . . .
C23 C 0.2527(2) 0.7776(2) 0.00533(15) 0.0655(6) Uani 1 1 d . U . . .
H23 H 0.27851 0.789316 -0.051182 0.079 Uiso 1 1 calc R U . A 2
C1 C 0.4648(2) 0.82146(19) 0.25180(14) 0.0548(5) Uani 1 1 d . . . . .
C40 C 0.3729(2) 0.61420(19) 0.60619(14) 0.0549(5) Uani 1 1 d . . . . .
C7 C 0.4626(2) 0.5048(2) 0.24613(15) 0.0572(6) Uani 1 1 d . . . . .
C45 C 0.3163(2) 0.3651(2) 0.78786(16) 0.0608(6) Uani 1 1 d . . . . .
C2 C 0.4978(2) 0.8941(2) 0.20713(16) 0.0632(6) Uani 1 1 d . . . . .
C41 C 0.2921(2) 0.6583(2) 0.63829(17) 0.0650(6) Uani 1 1 d . . . . .
C12 C 0.2004(2) 0.7631(2) 0.41717(16) 0.0633(6) Uani 1 1 d . . . . .
C8 C 0.4959(2) 0.4148(2) 0.20722(17) 0.0663(7) Uani 1 1 d . . . . .
H8 H 0.574733 0.401152 0.196867 0.08 Uiso 1 1 calc R U . . .
C16 C 0.1693(2) 0.6513(2) 0.26013(17) 0.0671(7) Uani 1 1 d D . . . .
C38 C 0.7966(2) 0.5554(3) 0.45193(18) 0.0686(7) Uani 1 1 d . . . . .
H38A H 0.850209 0.533468 0.489693 0.103 Uiso 1 1 calc R U . . .
H38B H 0.811213 0.615567 0.411793 0.103 Uiso 1 1 calc R U . . .
H38C H 0.798709 0.497227 0.427534 0.103 Uiso 1 1 calc R U . . .
C21 C 0.3903(3) 0.7463(3) 0.1019(2) 0.0782(8) Uani 1 1 d . U . . .
C39 C 0.6858(3) 0.6740(2) 0.53488(18) 0.0694(7) Uani 1 1 d . . . . .
H39A H 0.615061 0.695574 0.560454 0.104 Uiso 1 1 calc R U . . .
H39B H 0.704038 0.734109 0.496481 0.104 Uiso 1 1 calc R U . . .
H39C H 0.73775 0.648219 0.574 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1519(5) 0.5656(4) 0.2649(4) 0.0606(14) Uani 0.756(12) 1 d D . P B 1
C26 C 0.2081(3) 0.9393(3) 0.2236(2) 0.0859(8) Uani 1 1 d . U . . .
C46 C 0.2876(3) 0.3674(3) 0.85468(18) 0.0816(9) Uani 1 1 d . . . . .
C3 C 0.5420(3) 0.9781(3) 0.15265(19) 0.0785(8) Uani 1 1 d . . . . .
H3 H 0.595256 0.99466 0.179951 0.094 Uiso 1 1 calc R U . . .
C50 C 0.1507(3) 0.2370(3) 0.7401(2) 0.0873(10) Uani 1 1 d . . . . .
H50A H 0.098992 0.242484 0.702877 0.105 Uiso 1 1 calc R U . . .
H50B H 0.149966 0.308985 0.744158 0.105 Uiso 1 1 calc R U . . .
C13 C 0.0963(3) 0.7905(4) 0.4616(3) 0.0930(11) Uani 1 1 d . . . . .
H13A H 0.103089 0.793265 0.516305 0.112 Uiso 0.596(15) 1 calc R U P C 2
H13 H 0.120176 0.750299 0.513747 0.112 Uiso 0.404(15) 1 calc R U P C 1
C42 C 0.1948(3) 0.7136(3) 0.6776(2) 0.0873(10) Uani 1 1 d . . . . .
H42 H 0.133799 0.717863 0.647982 0.105 Uiso 1 1 calc R U . . .
C53 C 0.3619(4) 0.0623(3) 0.6448(2) 0.0972(11) Uani 1 1 d . . . . .
H53A H 0.378434 0.117282 0.600581 0.146 Uiso 1 1 calc R U . . .
H53B H 0.362532 -0.000364 0.626173 0.146 Uiso 1 1 calc R U . . .
H53C H 0.415012 0.044934 0.682516 0.146 Uiso 1 1 calc R U . . .
C44 C 0.1738(3) 0.6555(3) 0.7591(3) 0.0990(12) Uani 1 1 d . . . . .
H44A H 0.171699 0.583567 0.758991 0.149 Uiso 1 1 calc R U . . .
H44B H 0.105586 0.69074 0.78151 0.149 Uiso 1 1 calc R U . . .
H44C H 0.230262 0.653991 0.790448 0.149 Uiso 1 1 calc R U . . .
C20 C 0.0331(3) 0.4522(3) 0.3351(3) 0.0969(11) Uani 1 1 d . . . . .
H20A H 0.016066 0.384421 0.339252 0.145 Uiso 0.756(12) 1 calc R U P B 1
H20B H 0.053658 0.455046 0.385282 0.145 Uiso 0.756(12) 1 calc R U P B 1
H20C H -0.029203 0.508785 0.32074 0.145 Uiso 0.756(12) 1 calc R U P B 1
H20D H 0.006684 0.502953 0.368303 0.145 Uiso 0.244(12) 1 calc R U P B 2
H20E H -0.022049 0.415373 0.334022 0.145 Uiso 0.244(12) 1 calc R U P B 2
H20F H 0.095957 0.401456 0.355894 0.145 Uiso 0.244(12) 1 calc R U P B 2
C32 C 0.3962(4) 0.8900(3) 0.4817(3) 0.1054(12) Uani 1 1 d . U . . .
H32A H 0.434579 0.850694 0.442792 0.158 Uiso 1 1 calc R U . . .
H32B H 0.33812 0.857929 0.508933 0.158 Uiso 1 1 calc R U . . .
H32C H 0.444775 0.888612 0.519318 0.158 Uiso 1 1 calc R U . . .
C9 C 0.4700(4) 0.3157(3) 0.2585(3) 0.0996(12) Uani 1 1 d . . . . .
H9A H 0.392936 0.325011 0.268013 0.149 Uiso 1 1 calc R U . . .
H9B H 0.501123 0.300469 0.308295 0.149 Uiso 1 1 calc R U . . .
H9C H 0.499081 0.257207 0.232574 0.149 Uiso 1 1 calc R U . . .
C5 C 0.5995(4) 0.9407(4) 0.0809(2) 0.1065(13) Uani 1 1 d . . . . .
H5A H 0.658284 0.880644 0.096436 0.16 Uiso 1 1 calc R U . . .
H5B H 0.627184 0.997677 0.045255 0.16 Uiso 1 1 calc R U . . .
H5C H 0.550136 0.919686 0.054635 0.16 Uiso 1 1 calc R U . . .
C52 C 0.2571(4) 0.0996(4) 0.6821(3) 0.1038(13) Uani 1 1 d . . . . .
H52A H 0.203337 0.11737 0.643996 0.125 Uiso 1 1 calc R U . . .
H52B H 0.239344 0.043405 0.725779 0.125 Uiso 1 1 calc R U . . .
C10 C 0.4501(4) 0.4422(4) 0.1288(3) 0.1120(16) Uani 1 1 d . . . . .
H10A H 0.477761 0.384009 0.102411 0.168 Uiso 1 1 calc R U . . .
H10B H 0.470355 0.505626 0.096751 0.168 Uiso 1 1 calc R U . . .
H10C H 0.372732 0.454647 0.136749 0.168 Uiso 1 1 calc R U . . .
C4 C 0.4577(4) 1.0778(3) 0.1303(3) 0.1121(15) Uani 1 1 d . . . . .
H4A H 0.403702 1.063651 0.104073 0.168 Uiso 1 1 calc R U . . .
H4B H 0.490188 1.131783 0.095161 0.168 Uiso 1 1 calc R U . . .
H4C H 0.424592 1.102511 0.177396 0.168 Uiso 1 1 calc R U . . .
C22 C 0.3401(4) 0.7477(4) 0.0525(2) 0.1022(12) Uani 1 1 d . U . . .
C14 C 0.0236(3) 0.7259(4) 0.4571(4) 0.1191(16) Uani 1 1 d . . . . .
H14A H 0.007197 0.738368 0.402921 0.179 Uiso 1 1 calc R U . . .
H14B H -0.041864 0.744578 0.489821 0.179 Uiso 1 1 calc R U . . .
H14C H 0.05707 0.6517 0.475396 0.179 Uiso 1 1 calc R U . . .
C18 C 0.1231(4) 0.4653(4) 0.2736(3) 0.0706(15) Uani 0.756(12) 1 d D . P B 1
H18 H 0.185925 0.408811 0.291885 0.085 Uiso 0.756(12) 1 calc R U P B 1
C19 C 0.1011(5) 0.4499(5) 0.1972(3) 0.1254(18) Uani 1 1 d . . . . .
H19A H 0.082143 0.382184 0.205164 0.188 Uiso 0.756(12) 1 calc R U P B 1
H19B H 0.042403 0.506375 0.175754 0.188 Uiso 0.756(12) 1 calc R U P B 1
H19C H 0.164547 0.451101 0.160632 0.188 Uiso 0.756(12) 1 calc R U P B 1
H19D H 0.05331 0.404034 0.198731 0.188 Uiso 0.244(12) 1 calc R U P B 2
H19E H 0.105867 0.495029 0.144918 0.188 Uiso 0.244(12) 1 calc R U P B 2
H19F H 0.171658 0.407044 0.209571 0.188 Uiso 0.244(12) 1 calc R U P B 2
C33 C 0.2750(6) 1.1134(4) 0.3320(4) 0.143(2) Uani 1 1 d . U . . .
H33A H 0.322977 1.156666 0.337718 0.172 Uiso 1 1 calc R U . . .
H33B H 0.275604 1.116165 0.275721 0.172 Uiso 1 1 calc R U . . .
C31 C 0.3537(5) 0.9975(4) 0.4432(3) 0.132(2) Uani 1 1 d . U . . .
H31A H 0.295908 1.030161 0.477915 0.158 Uiso 1 1 calc R U . . .
H31B H 0.409934 1.037246 0.43349 0.158 Uiso 1 1 calc R U . . .
C43 C 0.2012(5) 0.8258(3) 0.6754(4) 0.1307(19) Uani 1 1 d . U . . .
H43A H 0.258146 0.823986 0.706401 0.196 Uiso 1 1 calc R U . . .
H43B H 0.133677 0.863308 0.697034 0.196 Uiso 1 1 calc R U . . .
H43C H 0.215927 0.861824 0.621377 0.196 Uiso 1 1 calc R U . . .
C48A C 0.3106(12) 0.3339(16) 0.9937(8) 0.099(4) Uani 0.49(2) 1 d . U P D 2
H48A H 0.387032 0.323969 0.979627 0.148 Uiso 0.49(2) 1 calc R U P D 2
H48B H 0.292245 0.362184 1.040809 0.148 Uiso 0.49(2) 1 calc R U P D 2
H48C H 0.290712 0.266315 1.003495 0.148 Uiso 0.49(2) 1 calc R U P D 2
C49 C 0.1357(4) 0.4293(5) 0.9437(3) 0.1343(19) Uani 1 1 d . U . . .
H49A H 0.103489 0.418545 0.99751 0.201 Uiso 0.51(2) 1 calc R U P D 1
H49B H 0.149051 0.499958 0.927453 0.201 Uiso 0.51(2) 1 calc R U P D 1
H49C H 0.087422 0.421342 0.909339 0.201 Uiso 0.51(2) 1 calc R U P D 1
H49D H 0.105547 0.47888 0.897685 0.201 Uiso 0.49(2) 1 calc R U P D 2
H49E H 0.111212 0.364287 0.95216 0.201 Uiso 0.49(2) 1 calc R U P D 2
H49F H 0.112745 0.460156 0.989475 0.201 Uiso 0.49(2) 1 calc R U P D 2
C27 C 0.1593(6) 1.0122(4) 0.1716(4) 0.142(2) Uani 1 1 d . U . E 1
C47 C 0.2401(7) 0.3483(11) 0.9389(4) 0.074(2) Uani 0.51(2) 1 d . U P D 1
H47 H 0.233189 0.274367 0.960594 0.089 Uiso 0.51(2) 1 calc R U P D 1
C51 C 0.1171(5) 0.1763(6) 0.8186(4) 0.174(3) Uani 1 1 d . . . . .
H51A H 0.114108 0.106162 0.814422 0.261 Uiso 1 1 calc R U . . .
H51B H 0.046959 0.213008 0.83692 0.261 Uiso 1 1 calc R U . . .
H51C H 0.168344 0.170132 0.855662 0.261 Uiso 1 1 calc R U . . .
C34 C 0.1719(7) 1.1557(5) 0.3607(5) 0.177(3) Uani 1 1 d . . . . .
H34A H 0.147437 1.227206 0.330422 0.266 Uiso 1 1 calc R U . . .
H34B H 0.171806 1.157243 0.415567 0.266 Uiso 1 1 calc R U . . .
H34C H 0.124437 1.112223 0.356227 0.266 Uiso 1 1 calc R U . . .
C25 C 0.2838(7) 0.7975(7) -0.0865(3) 0.131(3) Uani 0.710(3) 1 d . U P F 1
H25A H 0.219362 0.817531 -0.11398 0.197 Uiso 0.710(3) 1 calc R U P F 1
H25B H 0.32205 0.85403 -0.102272 0.197 Uiso 0.710(3) 1 calc R U P F 1
H25C H 0.329161 0.733229 -0.099519 0.197 Uiso 0.710(3) 1 calc R U P F 1
Li9 Li 0.3815(4) 0.4560(3) 0.6860(3) 0.0596(10) Uani 1 1 d . . . . .
Li10 Li 0.3754(4) 0.2584(4) 0.7067(2) 0.0585(9) Uani 1 1 d . . . . .
Li6 Li 0.6373(4) 0.3781(4) 0.5187(3) 0.0612(10) Uani 1 1 d . . . . .
Li8 Li 0.5278(4) 0.5185(4) 0.5990(3) 0.0667(11) Uani 1 1 d . . . . .
Li7 Li 0.7222(4) 0.4138(3) 0.6398(3) 0.0588(9) Uani 1 1 d . . . . .
Li5 Li 0.5153(4) 0.6946(4) 0.1801(3) 0.0632(10) Uani 1 1 d . . . . .
Li4 Li 0.3189(4) 0.6469(4) 0.1947(3) 0.0627(10) Uani 1 1 d . . . . .
Li2 Li 0.1919(4) 0.7881(4) 0.2810(3) 0.0718(12) Uani 1 1 d . . . . .
Li1 Li 0.3177(5) 0.8954(4) 0.3181(3) 0.0707(12) Uani 1 1 d . . . . .
Li3 Li 0.3473(5) 0.8579(4) 0.1686(3) 0.0717(12) Uani 1 1 d . . . . .
C15 C 0.0741(12) 0.8861(11) 0.4784(12) 0.122(6) Uani 0.404(15) 1 d . U P C 1
H15A H 0.140169 0.90835 0.476745 0.183 Uiso 0.404(15) 1 calc R U P C 1
H15B H 0.028802 0.936538 0.440083 0.183 Uiso 0.404(15) 1 calc R U P C 1
H15C H 0.037232 0.882761 0.53064 0.183 Uiso 0.404(15) 1 calc R U P C 1
C28 C 0.1166(6) 1.0820(6) 0.1158(5) 0.1610(19) Uani 1 1 d . U . E 1
H28 H 0.045475 1.067754 0.136746 0.193 Uiso 1 1 calc R U . E 1
C30 C 0.1056(10) 1.0582(9) 0.0421(5) 0.235(4) Uani 1 1 d . U . E 1
H30A H 0.07083 1.122319 0.006937 0.353 Uiso 1 1 calc R U . E 1
H30B H 0.175881 1.030551 0.018163 0.353 Uiso 1 1 calc R U . E 1
H30C H 0.062786 1.005804 0.051511 0.353 Uiso 1 1 calc R U . E 1
C15A C 0.0286(6) 0.9051(6) 0.4102(9) 0.124(5) Uani 0.596(15) 1 d . U P C 2
H15D H 0.066412 0.960268 0.406687 0.186 Uiso 0.596(15) 1 calc R U P C 2
H15E H 0.022518 0.897621 0.357631 0.186 Uiso 0.596(15) 1 calc R U P C 2
H15F H -0.042283 0.92383 0.436375 0.186 Uiso 0.596(15) 1 calc R U P C 2
C48 C 0.3184(16) 0.383(2) 0.9832(12) 0.127(6) Uani 0.51(2) 1 d . U P D 1
H48D H 0.294342 0.373949 1.038728 0.19 Uiso 0.51(2) 1 calc R U P D 1
H48E H 0.390168 0.340304 0.976787 0.19 Uiso 0.51(2) 1 calc R U P D 1
H48F H 0.318665 0.457333 0.961141 0.19 Uiso 0.51(2) 1 calc R U P D 1
C47A C 0.2549(10) 0.405(2) 0.9312(6) 0.104(5) Uani 0.49(2) 1 d . U P D 2
H47A H 0.276685 0.473335 0.923385 0.125 Uiso 0.49(2) 1 calc R U P D 2
C18A C 0.0627(12) 0.5110(10) 0.2508(9) 0.079(5) Uani 0.244(12) 1 d D . P B 2
H18A H -0.006717 0.554544 0.232106 0.095 Uiso 0.244(12) 1 calc R U P B 2
C17A C 0.1175(16) 0.5876(16) 0.262(2) 0.087(8) Uani 0.244(12) 1 d D . P B 2
C25A C 0.1664(17) 0.9011(16) 0.0284(10) 0.138(5) Uani 0.290(3) 1 d . U P F 2
H25D H 0.105399 0.92411 -0.003005 0.207 Uiso 0.290(3) 1 calc R U P F 2
H25E H 0.141538 0.888425 0.083837 0.207 Uiso 0.290(3) 1 calc R U P F 2
H25F H 0.206934 0.955739 0.016432 0.207 Uiso 0.290(3) 1 calc R U P F 2
C24A C 0.1865(6) 0.6812(5) 0.0290(4) 0.151(2) Uani 1.000(3) 1 d . U P G 2
H24A H 0.126134 0.700223 -0.002739 0.226 Uiso 1.000(3) 1 calc R U P G 2
H24B H 0.233833 0.61596 0.019299 0.226 Uiso 1.000(3) 1 calc R U P G 2
H24C H 0.160809 0.671309 0.084296 0.226 Uiso 1.000(3) 1 calc R U P G 2
C54 C 0.0820(8) 1.1856(6) 0.1275(5) 0.206(4) Uani 1 1 d . U . E 1
H54A H 0.050655 1.232189 0.080807 0.309 Uiso 1 1 calc R U . E 1
H54B H 0.028986 1.187007 0.172261 0.309 Uiso 1 1 calc R U . E 1
H54C H 0.142577 1.209376 0.137511 0.309 Uiso 1 1 calc R U . E 1



#----------------------------------------------------------------------------#
#                   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 C35 1.961(2) . ?
Ni1 C6 1.938(2) . ?
Ni1 C11 1.939(3) . ?
Ni1 C1 1.939(3) . ?
Ni1 Li9 2.915(5) 2_666 ?
Ni1 Li10 2.804(4) 2_666 ?
Ni1 Li6 2.846(4) 2_666 ?
Ni1 Li8 2.911(5) 2_666 ?
Ni1 Li7 2.650(4) 2_666 ?
Ni1 Li5 2.652(5) . ?
Ni1 Li2 3.051(5) . ?
Ni1 Li1 2.613(5) . ?
O2 C37 1.409(3) . ?
O2 Li6 1.955(5) . ?
O2 Li8 1.854(5) . ?
O2 Li7 1.875(5) . ?
O3 C50 1.443(4) . ?
O3 C52 1.413(4) . ?
O3 Li10 2.014(5) . ?
O1 C33 1.476(6) . ?
O1 C31 1.386(6) . ?
O1 Li1 1.945(5) . ?
C36 C35 1.225(3) . ?
C36 C37 1.493(3) . ?
C36 Li9 2.625(5) 2_666 ?
C36 Li10 2.648(5) 2_666 ?
C35 Li9 2.319(5) 2_666 ?
C35 Li10 2.309(5) 2_666 ?
C35 Li6 2.546(5) 2_666 ?
C35 Li8 2.596(6) 2_666 ?
C37 C38 1.528(4) . ?
C37 C39 1.536(4) . ?
C37 Li8 2.775(5) . ?
C6 C7 1.229(4) . ?
C6 Li9 2.414(5) 2_666 ?
C6 Li8 2.317(5) 2_666 ?
C6 Li7 2.412(5) 2_666 ?
C6 Li5 2.293(5) . ?
C6 Li4 2.175(5) . ?
C11 C12 1.227(4) . ?
C11 Li6 2.249(5) 2_666 ?
C11 Li7 2.249(5) 2_666 ?
C11 Li2 2.179(5) . ?
C11 Li1 2.211(6) . ?
C23 H23 1 . ?
C23 C22 1.429(5) . ?
C23 C25 1.597(5) . ?
C23 C25A 1.867(15) . ?
C23 C24A 1.680(6) . ?
C1 C2 1.230(4) . ?
C1 Li10 2.232(5) 2_666 ?
C1 Li5 2.296(5) . ?
C1 Li1 2.250(6) . ?
C1 Li3 2.167(5) . ?
C40 C41 1.216(4) . ?
C40 Li9 2.240(5) . ?
C40 Li6 2.217(5) 2_666 ?
C40 Li8 2.117(6) . ?
C7 C8 1.487(3) . ?
C7 Li9 2.731(5) 2_666 ?
C7 Li8 2.708(6) 2_666 ?
C7 Li5 2.758(6) . ?
C7 Li4 2.419(6) . ?
C45 C46 1.200(4) . ?
C45 Li9 2.124(5) . ?
C45 Li10 2.214(5) . ?
C45 Li5 2.250(6) 2_666 ?
C2 C3 1.480(4) . ?
C2 Li10 2.602(5) 2_666 ?
C2 Li3 2.373(6) . ?
C41 C42 1.481(4) . ?
C41 Li9 2.660(5) . ?
C12 C13 1.484(4) . ?
C12 Li6 2.648(6) 2_666 ?
C12 Li7 2.730(5) 2_666 ?
C12 Li2 2.374(6) . ?
C12 Li1 2.779(6) . ?
C8 H8 1 . ?
C8 C9 1.510(5) . ?
C8 C10 1.518(5) . ?
C16 C17 1.217(5) . ?
C16 Li7 2.293(5) 2_666 ?
C16 Li4 2.127(6) . ?
C16 Li2 2.072(6) . ?
C16 C17A 1.217(5) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C21 C22 1.164(5) . ?
C21 Li5 2.164(6) . ?
C21 Li4 2.122(6) . ?
C21 Li3 2.064(6) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C17 C18 1.463(6) . ?
C17 Li7 2.631(7) 2_666 ?
C17 Li4 2.705(8) . ?
C26 C27 1.277(7) . ?
C26 Li2 2.095(7) . ?
C26 Li1 2.233(7) . ?
C26 Li3 2.122(7) . ?
C46 C47 1.524(8) . ?
C46 Li5 2.540(6) 2_666 ?
C46 C47A 1.539(12) . ?
C3 H3 1 . ?
C3 C5 1.517(6) . ?
C3 C4 1.517(6) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C50 C51 1.501(6) . ?
C13 H13A 1 . ?
C13 H13 1 . ?
C13 C14 1.466(6) . ?
C13 C15 1.348(12) . ?
C13 C15A 1.688(10) . ?
C42 H42 1 . ?
C42 C44 1.491(6) . ?
C42 C43 1.529(6) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C53 C52 1.461(6) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C20 H20D 0.98 . ?
C20 H20E 0.98 . ?
C20 H20F 0.98 . ?
C20 C18 1.502(6) . ?
C20 C18A 1.558(16) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C32 C31 1.447(7) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C22 Li4 2.571(6) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C18 H18 1 . ?
C18 C19 1.501(6) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C19 H19D 0.98 . ?
C19 H19E 0.98 . ?
C19 H19F 0.98 . ?
C19 C18A 1.374(14) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C33 C34 1.403(9) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C48A H48A 0.98 . ?
C48A H48B 0.98 . ?
C48A H48C 0.98 . ?
C48A C47A 1.43(2) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C49 H49D 0.98 . ?
C49 H49E 0.98 . ?
C49 H49F 0.98 . ?
C49 C47 1.527(11) . ?
C49 C47A 1.508(14) . ?
C27 C28 1.270(8) . ?
C47 H47 1 . ?
C47 C48 1.60(2) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
Li9 Li10 2.624(6) . ?
Li9 Li8 2.471(7) . ?
Li9 Li5 2.957(6) 2_666 ?
Li10 Li5 2.898(6) 2_666 ?
Li6 Li8 2.660(7) . ?
Li6 Li8 3.051(7) 2_666 ?
Li6 Li7 2.751(6) . ?
Li8 Li7 2.683(7) . ?
Li7 Li4 2.863(6) 2_666 ?
Li7 Li2 2.772(7) 2_666 ?
Li5 Li4 2.769(7) . ?
Li5 Li3 2.683(7) . ?
Li4 Li2 2.807(7) . ?
Li4 Li3 2.884(7) . ?
Li2 Li1 2.690(7) . ?
Li2 Li3 2.813(8) . ?
Li1 Li3 2.782(7) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C28 H28 1 . ?
C28 C30 1.458(10) . ?
C28 C54 1.416(10) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C15A H15D 0.98 . ?
C15A H15E 0.98 . ?
C15A H15F 0.98 . ?
C48 H48D 0.98 . ?
C48 H48E 0.98 . ?
C48 H48F 0.98 . ?
C47A H47A 1 . ?
C18A H18A 1 . ?
C18A C17A 1.463(6) . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?
C24A H24A 0.98 . ?
C24A H24B 0.98 . ?
C24A H24C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 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
C35 Ni1 Li9 52.47(11) . 2_666 ?
C35 Ni1 Li10 54.56(11) . 2_666 ?
C35 Ni1 Li6 60.69(12) . 2_666 ?
C35 Ni1 Li8 60.73(12) . 2_666 ?
C35 Ni1 Li7 110.63(11) . 2_666 ?
C35 Ni1 Li5 108.46(12) . . ?
C35 Ni1 Li2 152.01(12) . . ?
C35 Ni1 Li1 112.38(13) . . ?
C6 Ni1 C35 101.91(10) . . ?
C6 Ni1 C11 116.66(10) . . ?
C6 Ni1 C1 114.74(10) . . ?
C6 Ni1 Li9 55.33(11) . 2_666 ?
C6 Ni1 Li10 101.70(12) . 2_666 ?
C6 Ni1 Li6 102.53(11) . 2_666 ?
C6 Ni1 Li8 52.55(12) . 2_666 ?
C6 Ni1 Li7 61.12(12) . 2_666 ?
C6 Ni1 Li5 57.43(13) . . ?
C6 Ni1 Li2 93.81(12) . . ?
C6 Ni1 Li1 145.65(13) . . ?
C11 Ni1 C35 106.69(9) . . ?
C11 Ni1 Li9 145.92(11) . 2_666 ?
C11 Ni1 Li10 140.78(11) . 2_666 ?
C11 Ni1 Li6 51.95(12) . 2_666 ?
C11 Ni1 Li8 97.21(12) . 2_666 ?
C11 Ni1 Li7 56.15(12) . 2_666 ?
C11 Ni1 Li5 144.78(12) . . ?
C11 Ni1 Li2 45.32(12) . . ?
C11 Ni1 Li1 55.76(15) . . ?
C1 Ni1 C35 102.24(10) . . ?
C1 Ni1 C11 112.48(11) . . ?
C1 Ni1 Li9 99.32(12) . 2_666 ?
C1 Ni1 Li10 52.38(12) . 2_666 ?
C1 Ni1 Li6 141.90(11) . 2_666 ?
C1 Ni1 Li8 149.49(12) . 2_666 ?
C1 Ni1 Li7 147.06(12) . 2_666 ?
C1 Ni1 Li5 57.52(13) . . ?
C1 Ni1 Li2 91.73(13) . . ?
C1 Ni1 Li1 56.94(15) . . ?
Li9 Ni1 Li2 149.08(13) 2_666 . ?
Li10 Ni1 Li9 54.58(13) 2_666 2_666 ?
Li10 Ni1 Li6 113.97(13) 2_666 2_666 ?
Li10 Ni1 Li8 99.89(13) 2_666 2_666 ?
Li10 Ni1 Li2 144.10(14) 2_666 . ?
Li6 Ni1 Li9 95.25(13) 2_666 2_666 ?
Li6 Ni1 Li8 55.03(14) 2_666 2_666 ?
Li6 Ni1 Li2 93.52(15) 2_666 . ?
Li8 Ni1 Li9 50.19(13) 2_666 2_666 ?
Li8 Ni1 Li2 115.10(14) 2_666 . ?
Li7 Ni1 Li9 102.29(13) 2_666 2_666 ?
Li7 Ni1 Li10 156.61(14) 2_666 2_666 ?
Li7 Ni1 Li6 59.95(13) 2_666 2_666 ?
Li7 Ni1 Li8 57.45(14) 2_666 2_666 ?
Li7 Ni1 Li5 111.63(14) 2_666 . ?
Li7 Ni1 Li2 57.69(14) 2_666 . ?
Li5 Ni1 Li9 63.97(13) . 2_666 ?
Li5 Ni1 Li10 64.10(13) . 2_666 ?
Li5 Ni1 Li6 156.54(14) . 2_666 ?
Li5 Ni1 Li8 101.60(15) . 2_666 ?
Li5 Ni1 Li2 99.51(15) . . ?
Li1 Ni1 Li9 151.19(16) . 2_666 ?
Li1 Ni1 Li10 96.64(16) . 2_666 ?
Li1 Ni1 Li6 96.05(15) . 2_666 ?
Li1 Ni1 Li8 150.66(15) . 2_666 ?
Li1 Ni1 Li7 106.31(16) . 2_666 ?
Li1 Ni1 Li5 107.41(16) . . ?
Li1 Ni1 Li2 56.07(16) . . ?
C37 O2 Li6 122.43(19) . . ?
C37 O2 Li8 115.9(2) . . ?
C37 O2 Li7 134.3(2) . . ?
Li8 O2 Li6 88.6(2) . . ?
Li8 O2 Li7 92.0(2) . . ?
Li7 O2 Li6 91.8(2) . . ?
C50 O3 Li10 118.9(2) . . ?
C52 O3 C50 113.2(3) . . ?
C52 O3 Li10 127.8(3) . . ?
C33 O1 Li1 116.7(3) . . ?
C31 O1 C33 112.2(4) . . ?
C31 O1 Li1 130.7(3) . . ?
C35 C36 C37 172.0(2) . . ?
C35 C36 Li9 62.06(17) . 2_666 ?
C35 C36 Li10 60.62(17) . 2_666 ?
C37 C36 Li9 122.26(19) . 2_666 ?
C37 C36 Li10 127.16(18) . 2_666 ?
Li9 C36 Li10 59.68(14) 2_666 2_666 ?
Ni1 C35 Li9 85.42(14) . 2_666 ?
Ni1 C35 Li10 81.64(14) . 2_666 ?
Ni1 C35 Li6 77.11(13) . 2_666 ?
Ni1 C35 Li8 78.04(13) . 2_666 ?
C36 C35 Ni1 173.1(2) . . ?
C36 C35 Li9 90.1(2) . 2_666 ?
C36 C35 Li10 91.8(2) . 2_666 ?
C36 C35 Li6 109.8(2) . 2_666 ?
C36 C35 Li8 104.27(19) . 2_666 ?
Li9 C35 Li6 121.98(18) 2_666 2_666 ?
Li9 C35 Li8 60.05(16) 2_666 2_666 ?
Li10 C35 Li9 69.08(17) 2_666 2_666 ?
Li10 C35 Li6 154.72(19) 2_666 2_666 ?
Li10 C35 Li8 126.14(18) 2_666 2_666 ?
Li6 C35 Li8 62.30(16) 2_666 2_666 ?
O2 C37 C36 109.15(18) . . ?
O2 C37 C38 109.8(2) . . ?
O2 C37 C39 109.7(2) . . ?
O2 C37 Li8 36.93(14) . . ?
C36 C37 C38 109.7(2) . . ?
C36 C37 C39 109.2(2) . . ?
C36 C37 Li8 86.04(17) . . ?
C38 C37 C39 109.1(2) . . ?
C38 C37 Li8 146.5(2) . . ?
C39 C37 Li8 92.0(2) . . ?
Ni1 C6 Li9 83.34(13) . 2_666 ?
Ni1 C6 Li8 85.84(16) . 2_666 ?
Ni1 C6 Li7 74.16(13) . 2_666 ?
Ni1 C6 Li5 77.13(14) . . ?
Ni1 C6 Li4 97.62(16) . . ?
C7 C6 Ni1 173.6(2) . . ?
C7 C6 Li9 91.2(2) . 2_666 ?
C7 C6 Li8 94.6(2) . 2_666 ?
C7 C6 Li7 111.9(2) . 2_666 ?
C7 C6 Li5 98.6(2) . . ?
C7 C6 Li4 85.8(2) . . ?
Li8 C6 Li9 62.93(17) 2_666 2_666 ?
Li8 C6 Li7 69.08(17) 2_666 2_666 ?
Li7 C6 Li9 127.98(17) 2_666 2_666 ?
Li5 C6 Li9 77.81(17) . 2_666 ?
Li5 C6 Li8 138.7(2) . 2_666 ?
Li5 C6 Li7 137.6(2) . 2_666 ?
Li4 C6 Li9 153.4(2) . 2_666 ?
Li4 C6 Li8 143.6(2) . 2_666 ?
Li4 C6 Li7 77.05(18) . 2_666 ?
Li4 C6 Li5 76.55(18) . . ?
Ni1 C11 Li6 85.28(16) . 2_666 ?
Ni1 C11 Li7 78.13(15) . 2_666 ?
Ni1 C11 Li2 95.43(18) . . ?
Ni1 C11 Li1 77.76(17) . . ?
C12 C11 Ni1 177.3(2) . . ?
C12 C11 Li6 94.7(2) . 2_666 ?
C12 C11 Li7 99.3(2) . 2_666 ?
C12 C11 Li2 83.4(2) . . ?
C12 C11 Li1 104.2(2) . . ?
Li6 C11 Li7 75.42(17) 2_666 2_666 ?
Li2 C11 Li6 152.2(2) . 2_666 ?
Li2 C11 Li7 77.51(19) . 2_666 ?
Li2 C11 Li1 75.6(2) . . ?
Li1 C11 Li6 131.2(2) . 2_666 ?
Li1 C11 Li7 141.6(2) . 2_666 ?
C22 C23 H23 110.4 . . ?
C22 C23 C25 115.2(4) . . ?
C22 C23 C25A 107.2(7) . . ?
C22 C23 C24A 108.2(3) . . ?
C25A C23 H23 110.4 . . ?
C24A C23 H23 110.4 . . ?
C24A C23 C25A 110.3(8) . . ?
Ni1 C1 Li10 84.16(14) . 2_666 ?
Ni1 C1 Li5 77.05(15) . . ?
Ni1 C1 Li1 76.82(16) . . ?
Ni1 C1 Li3 98.14(19) . . ?
C2 C1 Ni1 176.6(3) . . ?
C2 C1 Li10 92.9(2) . 2_666 ?
C2 C1 Li5 100.9(2) . . ?
C2 C1 Li1 106.3(2) . . ?
C2 C1 Li3 83.8(2) . . ?
Li10 C1 Li5 79.58(18) 2_666 . ?
Li10 C1 Li1 129.1(2) 2_666 . ?
Li1 C1 Li5 138.0(2) . . ?
Li3 C1 Li10 152.0(2) . 2_666 ?
Li3 C1 Li5 73.85(19) . . ?
Li3 C1 Li1 78.0(2) . . ?
C41 C40 Li9 96.1(2) . . ?
C41 C40 Li6 114.1(2) . 2_666 ?
C41 C40 Li8 156.2(3) . . ?
Li6 C40 Li9 115.79(19) 2_666 . ?
Li8 C40 Li9 69.04(19) . . ?
Li8 C40 Li6 89.4(2) . 2_666 ?
C6 C7 C8 176.5(3) . . ?
C6 C7 Li9 62.09(18) . 2_666 ?
C6 C7 Li8 58.53(19) . 2_666 ?
C6 C7 Li5 55.29(18) . . ?
C6 C7 Li4 63.74(19) . . ?
C8 C7 Li9 115.3(2) . 2_666 ?
C8 C7 Li8 122.4(2) . 2_666 ?
C8 C7 Li5 121.8(2) . . ?
C8 C7 Li4 117.4(2) . . ?
Li9 C7 Li5 65.20(14) 2_666 . ?
Li8 C7 Li9 54.03(15) 2_666 2_666 ?
Li8 C7 Li5 104.24(16) 2_666 . ?
Li4 C7 Li9 120.16(17) . 2_666 ?
Li4 C7 Li8 112.57(18) . 2_666 ?
Li4 C7 Li5 64.28(16) . . ?
C46 C45 Li9 140.1(3) . . ?
C46 C45 Li10 143.4(3) . . ?
C46 C45 Li5 89.5(3) . 2_666 ?
Li9 C45 Li10 74.42(18) . . ?
Li9 C45 Li5 85.0(2) . 2_666 ?
Li10 C45 Li5 80.97(19) . 2_666 ?
C1 C2 C3 177.4(3) . . ?
C1 C2 Li10 58.96(19) . 2_666 ?
C1 C2 Li3 65.2(2) . . ?
C3 C2 Li10 118.9(2) . 2_666 ?
C3 C2 Li3 115.9(2) . . ?
Li3 C2 Li10 118.13(19) . 2_666 ?
C40 C41 C42 178.7(3) . . ?
C40 C41 Li9 56.87(19) . . ?
C42 C41 Li9 123.8(2) . . ?
C11 C12 C13 179.3(3) . . ?
C11 C12 Li6 57.82(19) . 2_666 ?
C11 C12 Li7 54.40(18) . 2_666 ?
C11 C12 Li2 65.7(2) . . ?
C11 C12 Li1 50.46(19) . . ?
C13 C12 Li6 122.2(3) . 2_666 ?
C13 C12 Li7 126.2(2) . 2_666 ?
C13 C12 Li2 114.5(3) . . ?
C13 C12 Li1 129.0(3) . . ?
Li6 C12 Li7 61.51(14) 2_666 2_666 ?
Li6 C12 Li1 96.87(18) 2_666 . ?
Li7 C12 Li1 99.74(16) 2_666 . ?
Li2 C12 Li6 117.59(19) . 2_666 ?
Li2 C12 Li7 65.37(17) . 2_666 ?
Li2 C12 Li1 62.36(18) . . ?
C7 C8 H8 107.1 . . ?
C7 C8 C9 112.3(3) . . ?
C7 C8 C10 110.9(3) . . ?
C9 C8 H8 107.1 . . ?
C9 C8 C10 111.9(3) . . ?
C10 C8 H8 107.1 . . ?
C17 C16 Li7 91.8(4) . 2_666 ?
C17 C16 Li4 104.7(4) . . ?
C17 C16 Li2 166.1(4) . . ?
Li4 C16 Li7 80.64(19) . 2_666 ?
Li2 C16 Li7 78.67(19) . 2_666 ?
Li2 C16 Li4 83.9(2) . . ?
C17A C16 Li4 121.8(12) . . ?
C17A C16 Li2 153.9(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C21 Li5 159.6(4) . . ?
C22 C21 Li4 98.7(3) . . ?
C22 C21 Li3 121.6(4) . . ?
Li4 C21 Li5 80.5(2) . . ?
Li3 C21 Li5 78.7(2) . . ?
Li3 C21 Li4 87.1(3) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C17 C18 175.7(7) . . ?
C16 C17 Li7 60.6(3) . 2_666 ?
C16 C17 Li4 49.5(3) . . ?
C18 C17 Li7 120.3(4) . 2_666 ?
C18 C17 Li4 134.8(4) . . ?
Li7 C17 Li4 64.89(19) 2_666 . ?
C27 C26 Li2 134.9(4) . . ?
C27 C26 Li1 147.1(4) . . ?
C27 C26 Li3 108.2(4) . . ?
Li2 C26 Li1 76.8(2) . . ?
Li2 C26 Li3 83.7(3) . . ?
Li3 C26 Li1 79.4(2) . . ?
C45 C46 C47 166.2(6) . . ?
C45 C46 Li5 62.3(2) . 2_666 ?
C45 C46 C47A 162.2(11) . . ?
C47 C46 Li5 121.5(4) . 2_666 ?
C2 C3 H3 107.6 . . ?
C2 C3 C5 110.7(3) . . ?
C2 C3 C4 111.9(3) . . ?
C5 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C4 C3 C5 111.1(3) . . ?
O3 C50 H50A 109.1 . . ?
O3 C50 H50B 109.1 . . ?
O3 C50 C51 112.6(4) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C12 C13 H13A 112.7 . . ?
C12 C13 H13 96 . . ?
C12 C13 C15A 107.1(4) . . ?
C14 C13 C12 113.1(3) . . ?
C14 C13 H13A 112.7 . . ?
C14 C13 H13 96 . . ?
C14 C13 C15A 97.3(5) . . ?
C15 C13 C12 114.4(6) . . ?
C15 C13 H13 96 . . ?
C15 C13 C14 129.2(7) . . ?
C15A C13 H13A 112.7 . . ?
C41 C42 H42 107.7 . . ?
C41 C42 C44 111.8(3) . . ?
C41 C42 C43 110.6(3) . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 111.2(4) . . ?
C43 C42 H42 107.7 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C18A C20 H20D 109.5 . . ?
C18A C20 H20E 109.5 . . ?
C18A C20 H20F 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C52 C53 110.3(3) . . ?
O3 C52 H52A 109.6 . . ?
O3 C52 H52B 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C22 Li4 119.8(3) . . ?
C21 C22 C23 158.9(5) . . ?
C21 C22 Li4 54.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 C20 111.8(4) . . ?
C17 C18 H18 107 . . ?
C17 C18 C19 111.7(5) . . ?
C20 C18 H18 107 . . ?
C19 C18 C20 112.1(4) . . ?
C19 C18 H18 107 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18A C19 H19D 109.5 . . ?
C18A C19 H19E 109.5 . . ?
C18A C19 H19F 109.5 . . ?
O1 C33 H33A 109.2 . . ?
O1 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 O1 112.1(5) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O1 C31 C32 111.8(4) . . ?
O1 C31 H31A 109.3 . . ?
O1 C31 H31B 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
C47A C49 H49D 109.5 . . ?
C47A C49 H49E 109.5 . . ?
C47A C49 H49F 109.5 . . ?
C28 C27 C26 175.3(8) . . ?
C46 C47 C49 108.0(7) . . ?
C46 C47 H47 113.5 . . ?
C46 C47 C48 103.0(12) . . ?
C49 C47 H47 113.5 . . ?
C49 C47 C48 104.5(12) . . ?
C48 C47 H47 113.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Ni1 Li9 Li5 53.69(12) 2_666 2_666 ?
C36 Li9 Ni1 69.84(12) 2_666 2_666 ?
C36 Li9 C7 129.86(19) 2_666 2_666 ?
C36 Li9 C41 105.01(17) 2_666 . ?
C36 Li9 Li5 113.28(18) 2_666 2_666 ?
C35 Li9 Ni1 42.11(10) 2_666 2_666 ?
C35 Li9 C36 27.82(9) 2_666 2_666 ?
C35 Li9 C6 79.53(16) 2_666 2_666 ?
C35 Li9 C7 104.98(19) 2_666 2_666 ?
C35 Li9 C41 124.5(2) 2_666 . ?
C35 Li9 Li10 55.27(14) 2_666 . ?
C35 Li9 Li8 65.54(18) 2_666 . ?
C35 Li9 Li5 90.20(18) 2_666 2_666 ?
C6 Li9 Ni1 41.33(9) 2_666 2_666 ?
C6 Li9 C36 106.33(18) 2_666 2_666 ?
C6 Li9 C7 26.73(9) 2_666 2_666 ?
C6 Li9 C41 115.17(19) 2_666 . ?
C6 Li9 Li10 95.01(19) 2_666 . ?
C6 Li9 Li8 56.62(16) 2_666 . ?
C6 Li9 Li5 49.27(14) 2_666 2_666 ?
C40 Li9 Ni1 117.72(19) . 2_666 ?
C40 Li9 C36 89.27(16) . 2_666 ?
C40 Li9 C35 101.25(19) . 2_666 ?
C40 Li9 C6 100.0(2) . 2_666 ?
C40 Li9 C7 87.15(17) . 2_666 ?
C40 Li9 C41 27.05(11) . . ?
C40 Li9 Li10 149.2(2) . . ?
C40 Li9 Li8 53.14(16) . . ?
C40 Li9 Li5 145.0(2) . 2_666 ?
C7 Li9 Ni1 68.03(12) 2_666 2_666 ?
C7 Li9 Li5 57.84(14) 2_666 2_666 ?
C45 Li9 Ni1 93.79(17) . 2_666 ?
C45 Li9 C36 111.7(2) . 2_666 ?
C45 Li9 C35 109.0(2) . 2_666 ?
C45 Li9 C6 97.9(2) . 2_666 ?
C45 Li9 C40 147.1(2) . . ?
C45 Li9 C7 97.06(19) . 2_666 ?
C45 Li9 C41 120.1(2) . . ?
C45 Li9 Li10 54.36(16) . . ?
C45 Li9 Li8 154.2(3) . . ?
C45 Li9 Li5 49.27(15) . 2_666 ?
C41 Li9 Ni1 143.74(19) . 2_666 ?
C41 Li9 C7 93.57(16) . 2_666 ?
C41 Li9 Li5 141.3(2) . 2_666 ?
Li10 Li9 Ni1 60.54(14) . 2_666 ?
Li10 Li9 C36 60.59(14) . 2_666 ?
Li10 Li9 C7 116.3(2) . 2_666 ?
Li10 Li9 C41 149.6(2) . . ?
Li10 Li9 Li5 62.22(16) . 2_666 ?
Li8 Li9 Ni1 64.82(16) . 2_666 ?
Li8 Li9 C36 75.77(18) . 2_666 ?
Li8 Li9 C7 62.51(17) . 2_666 ?
Li8 Li9 C41 79.03(18) . . ?
Li8 Li9 Li10 118.3(2) . . ?
Li8 Li9 Li5 104.9(2) . 2_666 ?
Ni1 Li10 Li5 55.41(13) 2_666 2_666 ?
O3 Li10 Ni1 160.5(2) . 2_666 ?
O3 Li10 C36 106.81(19) . 2_666 ?
O3 Li10 C35 131.8(2) . 2_666 ?
O3 Li10 C1 125.9(2) . 2_666 ?
O3 Li10 C45 103.9(2) . . ?
O3 Li10 C2 99.55(19) . 2_666 ?
O3 Li10 Li9 131.9(3) . . ?
O3 Li10 Li5 136.1(2) . 2_666 ?
C36 Li10 Ni1 71.32(12) 2_666 2_666 ?
C36 Li10 Li5 114.51(18) 2_666 2_666 ?
C35 Li10 Ni1 43.79(10) 2_666 2_666 ?
C35 Li10 C36 27.54(9) 2_666 2_666 ?
C35 Li10 C2 110.7(2) 2_666 2_666 ?
C35 Li10 Li9 55.65(14) 2_666 . ?
C35 Li10 Li5 91.90(18) 2_666 2_666 ?
C1 Li10 Ni1 43.46(10) 2_666 2_666 ?
C1 Li10 C36 110.18(19) 2_666 2_666 ?
C1 Li10 C35 83.89(18) 2_666 2_666 ?
C1 Li10 C2 28.18(11) 2_666 2_666 ?
C1 Li10 Li9 100.9(2) 2_666 . ?
C1 Li10 Li5 51.17(14) 2_666 2_666 ?
C45 Li10 Ni1 94.93(16) . 2_666 ?
C45 Li10 C36 107.95(19) . 2_666 ?
C45 Li10 C35 106.3(2) . 2_666 ?
C45 Li10 C1 100.66(19) . 2_666 ?
C45 Li10 C2 100.58(18) . 2_666 ?
C45 Li10 Li9 51.22(15) . . ?
C45 Li10 Li5 50.05(15) . 2_666 ?
C2 Li10 Ni1 71.63(13) 2_666 2_666 ?
C2 Li10 C36 134.5(2) 2_666 2_666 ?
C2 Li10 Li9 123.1(2) 2_666 . ?
C2 Li10 Li5 60.97(15) 2_666 2_666 ?
Li9 Li10 Ni1 64.88(14) . 2_666 ?
Li9 Li10 C36 59.73(14) . 2_666 ?
Li9 Li10 Li5 64.54(17) . 2_666 ?
Ni1 Li6 Li8 121.81(19) 2_666 2_666 ?
O2 Li6 Ni1 88.17(16) . 2_666 ?
O2 Li6 C35 102.8(2) . 2_666 ?
O2 Li6 C11 95.15(19) . 2_666 ?
O2 Li6 C40 119.1(2) . 2_666 ?
O2 Li6 C12 97.16(19) . 2_666 ?
O2 Li6 Li8 44.15(15) . . ?
O2 Li6 Li8 102.3(2) . 2_666 ?
O2 Li6 Li7 42.93(13) . . ?
C35 Li6 Ni1 42.20(9) 2_666 2_666 ?
C35 Li6 C12 107.41(18) 2_666 2_666 ?
C35 Li6 Li8 59.78(16) 2_666 . ?
C35 Li6 Li8 79.93(17) 2_666 2_666 ?
C35 Li6 Li7 91.97(18) 2_666 . ?
C11 Li6 Ni1 42.77(10) 2_666 2_666 ?
C11 Li6 C35 81.22(17) 2_666 2_666 ?
C11 Li6 C12 27.51(11) 2_666 2_666 ?
C11 Li6 Li8 97.3(2) 2_666 . ?
C11 Li6 Li8 156.7(2) 2_666 2_666 ?
C11 Li6 Li7 52.30(14) 2_666 . ?
C40 Li6 Ni1 149.6(2) 2_666 2_666 ?
C40 Li6 C35 113.2(2) 2_666 2_666 ?
C40 Li6 C11 136.3(2) 2_666 2_666 ?
C40 Li6 C12 115.3(2) 2_666 2_666 ?
C40 Li6 Li8 43.94(14) 2_666 2_666 ?
C40 Li6 Li8 126.0(2) 2_666 . ?
C40 Li6 Li7 153.6(2) 2_666 . ?
C12 Li6 Ni1 70.25(12) 2_666 2_666 ?
C12 Li6 Li8 117.6(2) 2_666 . ?
C12 Li6 Li8 157.2(2) 2_666 2_666 ?
C12 Li6 Li7 60.71(15) 2_666 . ?
Li8 Li6 Ni1 63.74(15) . 2_666 ?
Li8 Li6 Li8 84.9(2) . 2_666 ?
Li8 Li6 Li7 59.41(17) . . ?
Li7 Li6 Ni1 56.49(13) . 2_666 ?
Li7 Li6 Li8 141.8(2) . 2_666 ?
Ni1 Li8 Li6 126.6(2) 2_666 2_666 ?
O2 Li8 Ni1 88.17(19) . 2_666 ?
O2 Li8 C35 104.0(2) . 2_666 ?
O2 Li8 C37 27.18(10) . . ?
O2 Li8 C6 101.4(2) . 2_666 ?
O2 Li8 C40 148.3(3) . . ?
O2 Li8 C7 110.2(2) . 2_666 ?
O2 Li8 Li9 153.1(3) . . ?
O2 Li8 Li6 110.6(2) . 2_666 ?
O2 Li8 Li6 47.29(16) . . ?
O2 Li8 Li7 44.30(15) . . ?
C35 Li8 Ni1 41.22(9) 2_666 2_666 ?
C35 Li8 C37 123.2(2) 2_666 . ?
C35 Li8 C7 98.34(17) 2_666 2_666 ?
C35 Li8 Li6 85.37(17) 2_666 2_666 ?
C35 Li8 Li6 57.92(16) 2_666 . ?
C35 Li8 Li7 92.45(19) 2_666 . ?
C37 Li8 Ni1 115.30(17) . 2_666 ?
C37 Li8 Li6 91.62(17) . 2_666 ?
C6 Li8 Ni1 41.61(10) 2_666 2_666 ?
C6 Li8 C35 75.87(16) 2_666 2_666 ?
C6 Li8 C37 122.4(2) 2_666 . ?
C6 Li8 C7 26.89(10) 2_666 2_666 ?
C6 Li8 Li9 60.45(17) 2_666 . ?
C6 Li8 Li6 98.4(2) 2_666 . ?
C6 Li8 Li6 146.0(2) 2_666 2_666 ?
C6 Li8 Li7 57.13(16) 2_666 . ?
C40 Li8 Ni1 122.5(2) . 2_666 ?
C40 Li8 C35 96.3(2) . 2_666 ?
C40 Li8 C37 121.4(2) . . ?
C40 Li8 C6 107.0(2) . 2_666 ?
C40 Li8 C7 90.24(19) . 2_666 ?
C40 Li8 Li9 57.82(17) . . ?
C40 Li8 Li6 46.61(14) . 2_666 ?
C40 Li8 Li6 137.9(3) . . ?
C40 Li8 Li7 159.3(3) . . ?
C7 Li8 Ni1 68.38(12) 2_666 2_666 ?
C7 Li8 C37 120.1(2) 2_666 . ?
C7 Li8 Li6 136.7(2) 2_666 2_666 ?
Li9 Li8 Ni1 64.99(16) . 2_666 ?
Li9 Li8 C35 54.42(15) . 2_666 ?
Li9 Li8 C37 176.4(3) . . ?
Li9 Li8 C7 63.46(16) . 2_666 ?
Li9 Li8 Li6 112.0(2) . . ?
Li9 Li8 Li6 85.6(2) . 2_666 ?
Li9 Li8 Li7 114.6(2) . . ?
Li6 Li8 Ni1 61.24(15) . 2_666 ?
Li6 Li8 C37 65.96(16) . . ?
Li6 Li8 C7 123.5(2) . 2_666 ?
Li6 Li8 Li6 95.1(2) . 2_666 ?
Li6 Li8 Li7 61.98(18) . . ?
Li7 Li8 Ni1 56.38(13) . 2_666 ?
Li7 Li8 C37 67.44(16) . . ?
Li7 Li8 C7 69.92(16) . 2_666 ?
Li7 Li8 Li6 153.3(2) . 2_666 ?
Ni1 Li7 C12 72.06(13) 2_666 2_666 ?
Ni1 Li7 Li6 63.56(14) 2_666 . ?
Ni1 Li7 Li8 66.17(15) 2_666 . ?
Ni1 Li7 Li4 68.28(14) 2_666 2_666 ?
Ni1 Li7 Li2 68.43(16) 2_666 2_666 ?
O2 Li7 Ni1 95.94(18) . 2_666 ?
O2 Li7 C6 97.5(2) . 2_666 ?
O2 Li7 C11 97.47(19) . 2_666 ?
O2 Li7 C12 96.50(19) . 2_666 ?
O2 Li7 C16 160.8(3) . 2_666 ?
O2 Li7 C17 134.6(2) . 2_666 ?
O2 Li7 Li6 45.26(14) . . ?
O2 Li7 Li8 43.67(15) . . ?
O2 Li7 Li4 143.4(3) . 2_666 ?
O2 Li7 Li2 146.5(2) . 2_666 ?
C6 Li7 Ni1 44.72(10) 2_666 2_666 ?
C6 Li7 C12 116.19(19) 2_666 2_666 ?
C6 Li7 C17 100.2(2) 2_666 2_666 ?
C6 Li7 Li6 93.72(18) 2_666 . ?
C6 Li7 Li8 53.79(15) 2_666 . ?
C6 Li7 Li4 47.76(14) 2_666 2_666 ?
C6 Li7 Li2 91.5(2) 2_666 2_666 ?
C11 Li7 Ni1 45.72(11) 2_666 2_666 ?
C11 Li7 C6 90.07(18) 2_666 2_666 ?
C11 Li7 C12 26.34(11) 2_666 2_666 ?
C11 Li7 C16 97.15(19) 2_666 2_666 ?
C11 Li7 C17 123.8(2) 2_666 2_666 ?
C11 Li7 Li6 52.28(14) 2_666 . ?
C11 Li7 Li8 96.7(2) 2_666 . ?
C11 Li7 Li4 93.97(19) 2_666 2_666 ?
C11 Li7 Li2 50.12(15) 2_666 2_666 ?
C12 Li7 Li6 57.78(14) 2_666 . ?
C12 Li7 Li4 108.51(19) 2_666 2_666 ?
C12 Li7 Li2 51.11(15) 2_666 2_666 ?
C16 Li7 Ni1 103.15(18) 2_666 2_666 ?
C16 Li7 C6 94.87(19) 2_666 2_666 ?
C16 Li7 C12 91.14(18) 2_666 2_666 ?
C16 Li7 C17 27.55(15) 2_666 2_666 ?
C16 Li7 Li6 148.2(2) 2_666 . ?
C16 Li7 Li8 145.6(2) 2_666 . ?
C16 Li7 Li4 47.14(15) 2_666 2_666 ?
C16 Li7 Li2 47.12(15) 2_666 2_666 ?
C17 Li7 Ni1 125.5(2) 2_666 2_666 ?
C17 Li7 C12 112.1(2) 2_666 2_666 ?
C17 Li7 Li6 165.7(3) 2_666 . ?
C17 Li7 Li8 133.5(3) 2_666 . ?
C17 Li7 Li4 58.8(2) 2_666 2_666 ?
C17 Li7 Li2 74.35(19) 2_666 2_666 ?
Li6 Li7 Li4 131.8(2) . 2_666 ?
Li6 Li7 Li2 102.2(2) . 2_666 ?
Li8 Li7 C12 114.1(2) . 2_666 ?
Li8 Li7 Li6 58.61(18) . . ?
Li8 Li7 Li4 100.6(2) . 2_666 ?
Li8 Li7 Li2 134.6(2) . 2_666 ?
Li2 Li7 Li4 59.73(18) 2_666 2_666 ?
Ni1 Li5 C7 71.51(13) . . ?
Ni1 Li5 Li9 62.34(13) . 2_666 ?
Ni1 Li5 Li10 60.49(13) . 2_666 ?
Ni1 Li5 Li4 69.70(15) . . ?
Ni1 Li5 Li3 71.20(17) . . ?
C6 Li5 Ni1 45.44(10) . . ?
C6 Li5 C1 90.73(19) . . ?
C6 Li5 C7 26.14(10) . . ?
C6 Li5 C46 115.6(2) . 2_666 ?
C6 Li5 Li9 52.93(14) . 2_666 ?
C6 Li5 Li10 90.71(17) . 2_666 ?
C6 Li5 Li4 49.81(15) . . ?
C6 Li5 Li3 97.1(2) . . ?
C1 Li5 Ni1 45.43(11) . . ?
C1 Li5 C7 116.9(2) . . ?
C1 Li5 C46 117.3(2) . 2_666 ?
C1 Li5 Li9 90.30(17) . 2_666 ?
C1 Li5 Li10 49.25(14) . 2_666 ?
C1 Li5 Li4 96.0(2) . . ?
C1 Li5 Li3 50.88(16) . . ?
C7 Li5 Li9 56.96(14) . 2_666 ?
C7 Li5 Li10 107.09(18) . 2_666 ?
C7 Li5 Li4 51.91(15) . . ?
C45 Li5 Ni1 98.35(17) 2_666 . ?
C45 Li5 C6 98.0(2) 2_666 . ?
C45 Li5 C1 97.69(19) 2_666 . ?
C45 Li5 C7 93.36(19) 2_666 . ?
C45 Li5 C46 28.18(12) 2_666 2_666 ?
C45 Li5 Li9 45.68(14) 2_666 2_666 ?
C45 Li5 Li10 48.97(14) 2_666 2_666 ?
C45 Li5 Li4 145.1(2) 2_666 . ?
C45 Li5 Li3 145.1(2) 2_666 . ?
C21 Li5 Ni1 106.2(2) . . ?
C21 Li5 C6 98.8(2) . . ?
C21 Li5 C1 99.9(2) . . ?
C21 Li5 C7 93.9(2) . . ?
C21 Li5 C45 155.5(3) . 2_666 ?
C21 Li5 C46 127.3(2) . 2_666 ?
C21 Li5 Li9 150.4(3) . 2_666 ?
C21 Li5 Li10 148.0(3) . 2_666 ?
C21 Li5 Li4 49.09(17) . . ?
C21 Li5 Li3 48.97(17) . . ?
C46 Li5 Ni1 126.50(19) 2_666 . ?
C46 Li5 C7 100.3(2) 2_666 . ?
C46 Li5 Li9 69.19(16) 2_666 2_666 ?
C46 Li5 Li10 73.25(17) 2_666 2_666 ?
C46 Li5 Li4 145.1(2) 2_666 . ?
C46 Li5 Li3 146.3(3) 2_666 . ?
Li10 Li5 Li9 53.24(14) 2_666 2_666 ?
Li4 Li5 Li9 102.5(2) . 2_666 ?
Li4 Li5 Li10 130.2(2) . 2_666 ?
Li3 Li5 C7 113.2(2) . . ?
Li3 Li5 Li9 133.3(2) . 2_666 ?
Li3 Li5 Li10 99.7(2) . 2_666 ?
Li3 Li5 Li4 63.85(19) . . ?
C6 Li4 Ni1 38.31(10) . . ?
C6 Li4 C7 30.44(11) . . ?
C6 Li4 C17 104.4(2) . . ?
C6 Li4 C22 127.9(2) . . ?
C6 Li4 Li7 55.19(15) . 2_666 ?
C6 Li4 Li5 53.64(15) . . ?
C6 Li4 Li2 95.82(19) . . ?
C6 Li4 Li3 94.27(19) . . ?
C7 Li4 Ni1 68.66(12) . . ?
C7 Li4 C17 99.8(2) . . ?
C7 Li4 C22 119.0(2) . . ?
C7 Li4 Li7 71.02(16) . 2_666 ?
C7 Li4 Li5 63.81(16) . . ?
C7 Li4 Li2 123.8(2) . . ?
C7 Li4 Li3 117.6(2) . . ?
C16 Li4 Ni1 94.00(17) . . ?
C16 Li4 C6 107.4(2) . . ?
C16 Li4 C7 115.8(2) . . ?
C16 Li4 C17 25.80(16) . . ?
C16 Li4 C22 122.9(2) . . ?
C16 Li4 Li7 52.22(15) . 2_666 ?
C16 Li4 Li5 146.4(2) . . ?
C16 Li4 Li2 47.22(17) . . ?
C16 Li4 Li3 104.2(2) . . ?
C21 Li4 Ni1 93.54(18) . . ?
C21 Li4 C6 104.0(2) . . ?
C21 Li4 C7 105.5(2) . . ?
C21 Li4 C16 137.9(3) . . ?
C21 Li4 C17 151.5(3) . . ?
C21 Li4 C22 26.58(14) . . ?
C21 Li4 Li7 145.5(2) . 2_666 ?
C21 Li4 Li5 50.43(16) . . ?
C21 Li4 Li2 102.7(2) . . ?
C21 Li4 Li3 45.61(17) . . ?
C17 Li4 Ni1 107.8(2) . . ?
C17 Li4 Li7 56.30(19) . 2_666 ?
C17 Li4 Li5 157.6(3) . . ?
C17 Li4 Li2 72.7(2) . . ?
C17 Li4 Li3 129.8(3) . . ?
C22 Li4 Ni1 119.29(19) . . ?
C22 Li4 C17 126.6(3) . . ?
C22 Li4 Li7 165.7(2) . 2_666 ?
C22 Li4 Li5 75.71(19) . . ?
C22 Li4 Li2 107.8(2) . . ?
C22 Li4 Li3 62.74(18) . . ?
Li7 Li4 Ni1 52.60(11) 2_666 . ?
Li7 Li4 Li3 104.10(19) 2_666 . ?
Li5 Li4 Ni1 53.38(12) . . ?
Li5 Li4 Li7 102.29(19) . 2_666 ?
Li5 Li4 Li2 102.9(2) . . ?
Li5 Li4 Li3 56.62(18) . . ?
Li2 Li4 Ni1 61.96(13) . . ?
Li2 Li4 Li7 58.53(17) . 2_666 ?
Li2 Li4 Li3 59.22(19) . . ?
Li3 Li4 Ni1 62.41(13) . . ?
C11 Li2 Ni1 39.25(11) . . ?
C11 Li2 C12 30.90(12) . . ?
C11 Li2 Li7 52.38(15) . 2_666 ?
C11 Li2 Li4 97.1(2) . . ?
C11 Li2 Li1 52.74(16) . . ?
C11 Li2 Li3 97.0(2) . . ?
C12 Li2 Ni1 70.13(14) . . ?
C12 Li2 Li7 63.52(17) . 2_666 ?
C12 Li2 Li4 122.2(2) . . ?
C12 Li2 Li1 66.23(18) . . ?
C12 Li2 Li3 123.4(2) . . ?
C16 Li2 Ni1 96.6(2) . . ?
C16 Li2 C11 106.5(2) . . ?
C16 Li2 C12 108.0(3) . . ?
C16 Li2 C26 141.7(3) . . ?
C16 Li2 Li7 54.20(17) . 2_666 ?
C16 Li2 Li4 48.88(17) . . ?
C16 Li2 Li1 150.3(3) . . ?
C16 Li2 Li3 108.2(3) . . ?
C26 Li2 Ni1 96.7(2) . . ?
C26 Li2 C11 106.5(3) . . ?
C26 Li2 C12 110.3(2) . . ?
C26 Li2 Li7 150.6(3) . 2_666 ?
C26 Li2 Li4 107.9(3) . . ?
C26 Li2 Li1 53.9(2) . . ?
C26 Li2 Li3 48.59(19) . . ?
Li7 Li2 Ni1 53.89(13) 2_666 . ?
Li7 Li2 Li4 61.74(17) 2_666 . ?
Li7 Li2 Li3 108.5(2) 2_666 . ?
Li4 Li2 Ni1 63.73(15) . . ?
Li4 Li2 Li3 61.75(19) . . ?
Li1 Li2 Ni1 53.71(15) . . ?
Li1 Li2 Li7 100.9(2) . 2_666 ?
Li1 Li2 Li4 107.6(2) . . ?
Li1 Li2 Li3 60.68(19) . . ?
Li3 Li2 Ni1 63.81(16) . . ?
Ni1 Li1 C12 71.81(14) . . ?
Ni1 Li1 Li2 70.21(16) . . ?
Ni1 Li1 Li3 70.21(16) . . ?
O1 Li1 Ni1 137.1(3) . . ?
O1 Li1 C11 121.4(3) . . ?
O1 Li1 C1 122.7(3) . . ?
O1 Li1 C12 105.1(2) . . ?
O1 Li1 C26 116.1(3) . . ?
O1 Li1 Li2 142.0(3) . . ?
O1 Li1 Li3 141.4(3) . . ?
C11 Li1 Ni1 46.47(12) . . ?
C11 Li1 C1 92.6(2) . . ?
C11 Li1 C12 25.35(11) . . ?
C11 Li1 C26 100.8(2) . . ?
C11 Li1 Li2 51.67(17) . . ?
C11 Li1 Li3 97.2(2) . . ?
C1 Li1 Ni1 46.24(11) . . ?
C1 Li1 C12 117.8(2) . . ?
C1 Li1 Li2 95.3(2) . . ?
C1 Li1 Li3 49.66(16) . . ?
C12 Li1 Li3 110.6(2) . . ?
C26 Li1 Ni1 106.8(2) . . ?
C26 Li1 C1 98.1(2) . . ?
C26 Li1 C12 93.6(2) . . ?
C26 Li1 Li2 49.29(18) . . ?
C26 Li1 Li3 48.58(17) . . ?
Li2 Li1 C12 51.42(16) . . ?
Li2 Li1 Li3 61.8(2) . . ?
C1 Li3 Ni1 38.16(11) . . ?
C1 Li3 C2 31.02(12) . . ?
C1 Li3 Li5 55.27(16) . . ?
C1 Li3 Li4 95.7(2) . . ?
C1 Li3 Li2 93.8(2) . . ?
C1 Li3 Li1 52.30(17) . . ?
C2 Li3 Ni1 69.16(14) . . ?
C2 Li3 Li5 66.99(18) . . ?
C2 Li3 Li4 121.9(2) . . ?
C2 Li3 Li2 120.5(2) . . ?
C2 Li3 Li1 66.63(18) . . ?
C21 Li3 Ni1 94.5(2) . . ?
C21 Li3 C1 107.6(3) . . ?
C21 Li3 C2 111.5(3) . . ?
C21 Li3 C26 138.8(3) . . ?
C21 Li3 Li5 52.29(17) . . ?
C21 Li3 Li4 47.28(18) . . ?
C21 Li3 Li2 104.1(3) . . ?
C21 Li3 Li1 146.2(3) . . ?
C26 Li3 Ni1 94.5(2) . . ?
C26 Li3 C1 104.2(2) . . ?
C26 Li3 C2 109.2(2) . . ?
C26 Li3 Li5 148.1(3) . . ?
C26 Li3 Li4 104.5(3) . . ?
C26 Li3 Li2 47.74(19) . . ?
C26 Li3 Li1 52.1(2) . . ?
Li5 Li3 Ni1 53.94(13) . . ?
Li5 Li3 Li4 59.52(18) . . ?
Li5 Li3 Li2 105.0(2) . . ?
Li5 Li3 Li1 101.9(2) . . ?
Li4 Li3 Ni1 62.19(14) . . ?
Li2 Li3 Ni1 61.82(15) . . ?
Li2 Li3 Li4 59.03(19) . . ?
Li1 Li3 Ni1 52.35(13) . . ?
Li1 Li3 Li4 103.1(2) . . ?
Li1 Li3 Li2 57.48(19) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C28 H28 90.5 . . ?
C27 C28 C30 122.1(8) . . ?
C27 C28 C54 116.9(7) . . ?
C30 C28 H28 90.5 . . ?
C54 C28 H28 90.5 . . ?
C54 C28 C30 121.0(8) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C47 C48 H48D 109.5 . . ?
C47 C48 H48E 109.5 . . ?
C47 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C46 C47A H47A 107.1 . . ?
C48A C47A C46 111.0(15) . . ?
C48A C47A C49 116.1(15) . . ?
C48A C47A H47A 107.1 . . ?
C49 C47A C46 108.1(11) . . ?
C49 C47A H47A 107.1 . . ?
C20 C18A H18A 104.1 . . ?
C19 C18A C20 116.3(9) . . ?
C19 C18A H18A 104.1 . . ?
C19 C18A C17A 122.0(17) . . ?
C17A C18A C20 104.4(15) . . ?
C17A C18A H18A 104.1 . . ?
C16 C17A C18A 171(3) . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C24A H24A 109.5 . . ?
C23 C24A H24B 109.5 . . ?
C23 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C28 C54 H54A 109.5 . . ?
C28 C54 H54B 109.5 . . ?
C28 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C37 O2 Li8 Ni1 177.00(15) . . . 2_666 ?
C37 O2 Li8 C35 138.58(18) . . . 2_666 ?
C37 O2 Li8 C6 -143.32(19) . . . 2_666 ?
C37 O2 Li8 C40 10.4(7) . . . . ?
C37 O2 Li8 C7 -116.9(2) . . . 2_666 ?
C37 O2 Li8 Li9 172.2(6) . . . . ?
C37 O2 Li8 Li6 48.3(3) . . . 2_666 ?
C37 O2 Li8 Li6 125.7(2) . . . . ?
C37 O2 Li8 Li7 -142.5(2) . . . . ?
C37 O2 Li7 Ni1 175.9(2) . . . 2_666 ?
C37 O2 Li7 C6 130.9(2) . . . 2_666 ?
C37 O2 Li7 C11 -138.0(2) . . . 2_666 ?
C37 O2 Li7 C12 -111.5(3) . . . 2_666 ?
C37 O2 Li7 C16 1.3(10) . . . 2_666 ?
C37 O2 Li7 C17 18.6(5) . . . 2_666 ?
C37 O2 Li7 Li6 -141.2(3) . . . . ?
C37 O2 Li7 Li8 130.1(3) . . . . ?
C37 O2 Li7 Li4 114.9(4) . . . 2_666 ?
C37 O2 Li7 Li2 -124.9(4) . . . 2_666 ?
C45 C46 C47 C49 -100(2) . . . . ?
C45 C46 C47 C48 149.4(18) . . . . ?
C45 C46 C47A C48A -130.1(18) . . . . ?
C45 C46 C47A C49 101(3) . . . . ?
C50 O3 C52 C53 173.4(3) . . . . ?
C52 O3 C50 C51 75.5(6) . . . . ?
C33 O1 C31 C32 -177.8(5) . . . . ?
C31 O1 C33 C34 -81.6(7) . . . . ?
C25 C23 C22 C21 134.6(12) . . . . ?
C25 C23 C22 Li4 -157.0(4) . . . . ?
Li9 C36 C35 Li10 -69.07(17) 2_666 . . 2_666 ?
Li9 C36 C35 Li6 124.3(2) 2_666 . . 2_666 ?
Li9 C36 C35 Li8 59.02(17) 2_666 . . 2_666 ?
Li9 C36 C37 O2 -84.4(2) 2_666 . . . ?
Li9 C36 C37 C38 36.1(3) 2_666 . . . ?
Li9 C36 C37 C39 155.7(2) 2_666 . . . ?
Li9 C36 C37 Li8 -113.7(2) 2_666 . . . ?
Li9 C6 C7 Li8 62.94(17) 2_666 . . 2_666 ?
Li9 C6 C7 Li5 -77.85(18) 2_666 . . . ?
Li9 C6 C7 Li4 -153.6(2) 2_666 . . . ?
Li9 C7 C8 C9 97.4(3) 2_666 . . . ?
Li9 C7 C8 C10 -136.5(3) 2_666 . . . ?
Li9 C45 C46 C47 168.5(19) . . . . ?
Li9 C45 C46 Li5 -81.6(4) . . . 2_666 ?
Li9 C45 C46 C47A 11(2) . . . . ?
Li9 C41 C42 C44 19.0(5) . . . . ?
Li9 C41 C42 C43 143.4(4) . . . . ?
Li10 O3 C50 C51 -108.4(5) . . . . ?
Li10 O3 C52 C53 -2.2(6) . . . . ?
Li10 C36 C35 Li9 69.07(17) 2_666 . . 2_666 ?
Li10 C36 C35 Li6 -166.6(2) 2_666 . . 2_666 ?
Li10 C36 C35 Li8 128.1(2) 2_666 . . 2_666 ?
Li10 C36 C37 O2 -158.66(19) 2_666 . . . ?
Li10 C36 C37 C38 -38.2(3) 2_666 . . . ?
Li10 C36 C37 C39 81.4(3) 2_666 . . . ?
Li10 C36 C37 Li8 172.1(2) 2_666 . . . ?
Li10 C1 C2 Li3 152.1(2) 2_666 . . . ?
Li10 C45 C46 C47 -36(2) . . . . ?
Li10 C45 C46 Li5 74.0(4) . . . 2_666 ?
Li10 C45 C46 C47A 166.7(17) . . . . ?
Li10 C2 C3 C5 76.9(4) 2_666 . . . ?
Li10 C2 C3 C4 -158.6(3) 2_666 . . . ?
Li6 O2 C37 C36 51.7(3) . . . . ?
Li6 O2 C37 C38 -68.7(3) . . . . ?
Li6 O2 C37 C39 171.3(2) . . . . ?
Li6 O2 C37 Li8 106.0(3) . . . . ?
Li6 O2 Li8 Ni1 51.26(17) . . . 2_666 ?
Li6 O2 Li8 C35 12.8(2) . . . 2_666 ?
Li6 O2 Li8 C37 -125.7(2) . . . . ?
Li6 O2 Li8 C6 90.9(2) . . . 2_666 ?
Li6 O2 Li8 C40 -115.3(6) . . . . ?
Li6 O2 Li8 C7 117.4(2) . . . 2_666 ?
Li6 O2 Li8 Li9 46.4(6) . . . . ?
Li6 O2 Li8 Li6 -77.4(2) . . . 2_666 ?
Li6 O2 Li8 Li7 91.8(2) . . . . ?
Li6 O2 Li7 Ni1 -42.8(2) . . . 2_666 ?
Li6 O2 Li7 C6 -87.8(2) . . . 2_666 ?
Li6 O2 Li7 C11 3.2(2) . . . 2_666 ?
Li6 O2 Li7 C12 29.7(2) . . . 2_666 ?
Li6 O2 Li7 C16 142.6(8) . . . 2_666 ?
Li6 O2 Li7 C17 159.9(4) . . . 2_666 ?
Li6 O2 Li7 Li8 -88.6(2) . . . . ?
Li6 O2 Li7 Li4 -103.9(4) . . . 2_666 ?
Li6 O2 Li7 Li2 16.3(5) . . . 2_666 ?
Li6 C11 C12 Li7 -75.96(19) 2_666 . . 2_666 ?
Li6 C11 C12 Li2 -152.1(2) 2_666 . . . ?
Li6 C11 C12 Li1 134.6(2) 2_666 . . . ?
Li6 C40 C41 Li9 121.8(3) 2_666 . . . ?
Li6 C12 C13 C14 -90.6(4) 2_666 . . . ?
Li6 C12 C13 C15 108.0(11) 2_666 . . . ?
Li6 C12 C13 C15A 163.4(6) 2_666 . . . ?
Li8 O2 C37 C36 -54.3(3) . . . . ?
Li8 O2 C37 C38 -174.7(2) . . . . ?
Li8 O2 C37 C39 65.3(3) . . . . ?
Li8 O2 Li7 Ni1 45.8(2) . . . 2_666 ?
Li8 O2 Li7 C6 0.8(2) . . . 2_666 ?
Li8 O2 Li7 C11 91.8(2) . . . 2_666 ?
Li8 O2 Li7 C12 118.3(2) . . . 2_666 ?
Li8 O2 Li7 C16 -128.8(8) . . . 2_666 ?
Li8 O2 Li7 C17 -111.5(4) . . . 2_666 ?
Li8 O2 Li7 Li6 88.6(2) . . . . ?
Li8 O2 Li7 Li4 -15.3(4) . . . 2_666 ?
Li8 O2 Li7 Li2 105.0(5) . . . 2_666 ?
Li8 C6 C7 Li9 -62.94(17) 2_666 . . 2_666 ?
Li8 C6 C7 Li5 -140.8(2) 2_666 . . . ?
Li8 C6 C7 Li4 143.5(2) 2_666 . . . ?
Li8 C40 C41 Li9 -49.4(6) . . . . ?
Li8 C7 C8 C9 35.4(4) 2_666 . . . ?
Li8 C7 C8 C10 161.5(3) 2_666 . . . ?
Li7 O2 C37 C36 -176.2(3) . . . . ?
Li7 O2 C37 C38 63.5(3) . . . . ?
Li7 O2 C37 C39 -56.5(3) . . . . ?
Li7 O2 C37 Li8 -121.9(4) . . . . ?
Li7 O2 Li8 Ni1 -40.50(17) . . . 2_666 ?
Li7 O2 Li8 C35 -78.9(2) . . . 2_666 ?
Li7 O2 Li8 C37 142.5(2) . . . . ?
Li7 O2 Li8 C6 -0.8(2) . . . 2_666 ?
Li7 O2 Li8 C40 152.9(6) . . . . ?
Li7 O2 Li8 C7 25.6(2) . . . 2_666 ?
Li7 O2 Li8 Li9 -45.3(7) . . . . ?
Li7 O2 Li8 Li6 -91.8(2) . . . . ?
Li7 O2 Li8 Li6 -169.2(2) . . . 2_666 ?
Li7 C6 C7 Li9 -132.2(2) 2_666 . . 2_666 ?
Li7 C6 C7 Li8 -69.3(2) 2_666 . . 2_666 ?
Li7 C6 C7 Li5 149.9(2) 2_666 . . . ?
Li7 C6 C7 Li4 74.2(2) 2_666 . . . ?
Li7 C11 C12 Li6 75.96(19) 2_666 . . 2_666 ?
Li7 C11 C12 Li2 -76.1(2) 2_666 . . . ?
Li7 C11 C12 Li1 -149.4(2) 2_666 . . . ?
Li7 C12 C13 C14 -14.3(6) 2_666 . . . ?
Li7 C12 C13 C15 -175.7(11) 2_666 . . . ?
Li7 C12 C13 C15A -120.3(6) 2_666 . . . ?
Li7 C16 C17 Li4 -80.8(2) 2_666 . . . ?
Li7 C17 C18 C20 82.5(5) 2_666 . . . ?
Li7 C17 C18 C19 -151.0(5) 2_666 . . . ?
Li5 C6 C7 Li9 77.85(18) . . . 2_666 ?
Li5 C6 C7 Li8 140.8(2) . . . 2_666 ?
Li5 C6 C7 Li4 -75.71(19) . . . . ?
Li5 C1 C2 Li10 -79.9(2) . . . 2_666 ?
Li5 C1 C2 Li3 72.2(2) . . . . ?
Li5 C7 C8 C9 172.8(3) . . . . ?
Li5 C7 C8 C10 -61.1(4) . . . . ?
Li5 C45 C46 C47 -110(2) 2_666 . . . ?
Li5 C45 C46 C47A 92.7(18) 2_666 . . . ?
Li5 C21 C22 C23 167.9(8) . . . . ?
Li5 C21 C22 Li4 86.2(11) . . . . ?
Li5 C46 C47 C49 157.4(5) 2_666 . . . ?
Li5 C46 C47 C48 47.1(16) 2_666 . . . ?
Li5 C46 C47A C48A -47(2) 2_666 . . . ?
Li5 C46 C47A C49 -175.1(9) 2_666 . . . ?
Li4 C6 C7 Li9 153.6(2) . . . 2_666 ?
Li4 C6 C7 Li8 -143.5(2) . . . 2_666 ?
Li4 C6 C7 Li5 75.71(19) . . . . ?
Li4 C7 C8 C9 -111.9(3) . . . . ?
Li4 C7 C8 C10 14.2(4) . . . . ?
Li4 C16 C17 Li7 80.8(2) . . . 2_666 ?
Li4 C21 C22 C23 81.7(13) . . . . ?
Li4 C17 C18 C20 166.0(5) . . . . ?
Li4 C17 C18 C19 -67.5(7) . . . . ?
Li2 C11 C12 Li6 152.1(2) . . . 2_666 ?
Li2 C11 C12 Li7 76.1(2) . . . 2_666 ?
Li2 C11 C12 Li1 -73.3(2) . . . . ?
Li2 C12 C13 C14 62.2(5) . . . . ?
Li2 C12 C13 C15 -99.2(11) . . . . ?
Li2 C12 C13 C15A -43.8(6) . . . . ?
Li2 C16 C17 Li7 -46.3(17) . . . 2_666 ?
Li2 C16 C17 Li4 -127.1(18) . . . . ?
Li1 O1 C33 C34 104.2(6) . . . . ?
Li1 O1 C31 C32 -4.6(8) . . . . ?
Li1 C11 C12 Li6 -134.6(2) . . . 2_666 ?
Li1 C11 C12 Li7 149.4(2) . . . 2_666 ?
Li1 C11 C12 Li2 73.3(2) . . . . ?
Li1 C1 C2 Li10 132.3(2) . . . 2_666 ?
Li1 C1 C2 Li3 -75.6(2) . . . . ?
Li1 C12 C13 C14 135.5(4) . . . . ?
Li1 C12 C13 C15 -25.8(12) . . . . ?
Li1 C12 C13 C15A 29.5(7) . . . . ?
Li3 C1 C2 Li10 -152.1(2) . . . 2_666 ?
Li3 C2 C3 C5 -73.2(4) . . . . ?
Li3 C2 C3 C4 51.3(4) . . . . ?
Li3 C21 C22 C23 -10.3(15) . . . . ?
Li3 C21 C22 Li4 -92.0(4) . . . . ?
C25A C23 C22 C21 13.8(15) . . . . ?
C25A C23 C22 Li4 82.2(8) . . . . ?
C24A C23 C22 C21 -105.2(13) . . . . ?
C24A C23 C22 Li4 -36.7(5) . . . . ?

#----------------------------------------------------------------------------#
#                   VALIDATIOn REPLY FORM                                    #
#----------------------------------------------------------------------------#

_vrf_PLAT242_22EH165_AMB-969     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C23 Check 
RESPONSE: C23 is located in between 3 disordered methyl groups and therefore
vibrates less than its disordered neighbors. Restraines were used to improve
the anisotropic behaviour. 
;

#----------------------------------------------------------------------------#
#                   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 0.299 0.264 0.177 8.1 -0.0 ?
2 0.701 0.736 0.823 8.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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


#----------------------------------------------------------------------------#
#                   SHELX HKL AND FAB FILE                                   #
#----------------------------------------------------------------------------#


# 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_23EH049_AMB-1039
_database_code_depnum_ccdc_archive 'CCDC 2254780'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;

_audit_creation_date             2023-03-22T19:02:18-00:00

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

_chemical_formula_moiety         'C28 H56 Li2 Ni O2 Si4'
_chemical_formula_sum            'C28 H56 Li2 Ni O2 Si4'
_chemical_formula_weight         609.67

#----------------------------------------------------------------------------#
#                   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                   12.60922(13)
_cell_length_b                   13.16095(10)
_cell_length_c                   12.68620(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.8430(12)
_cell_angle_gamma                90
_cell_volume                     1910.45(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.98(10)
_cell_measurement_reflns_used    85940
_cell_measurement_theta_min      3.356
_cell_measurement_theta_max      33.229

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.172
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_F_000             660
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0909
0 0 1 0.1181
-1 0 1 0.1302
1 0 -1 0.1364
0 0 -1 0.1078
-1 0 0 0.079
-1 -1 -1 0.0937
1 1 1 0.0964
-1 -1 0 0.1244
0 -1 -1 0.1095
1 1 -1 0.1274
-1 -1 1 0.1153
0 -1 0 0.1346
-1 1 1 0.1153
1 -1 -1 0.1196
0 -1 1 0.0995
0 1 -1 0.1026
1 -1 0 0.1104
-1 1 0 0.1288
-1 1 -1 0.1084
1 -1 1 0.1068
17 -1 -4 0.0818
6 -1 12 0.1026
-5 -1 18 0.1212
11 -1 8 0.0979
0 12 12 0.0884
10 14 1 0.101
6 17 0 0.1084
-5 13 13 0.0912
-3 17 8 0.0984
2 18 -6 0.0986
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
-1.0001 0.0006 -0.9999 0.0968 -0.0312 -0.0226
0.0001 -0.0002 0.9998 -0.0414 0.0131 0.0437
-0.9999 0.0003 0.9998 0.0140 -0.0051 0.0649
0.9999 -0.0003 -0.9998 -0.0140 0.0051 -0.0649
-0.0001 0.0002 -0.9998 0.0414 -0.0131 -0.0437
-1.0000 0.0004 -0.0000 0.0554 -0.0182 0.0211
-1.0002 -0.9995 -0.9999 0.1134 0.0200 -0.0222
1.0002 0.9995 0.9999 -0.1134 -0.0200 0.0222
-1.0001 -0.9997 -0.0000 0.0720 0.0331 0.0216
-0.0002 -1.0000 -0.9998 0.0580 0.0382 -0.0433
1.0000 0.9998 -0.9998 -0.0307 -0.0461 -0.0653
-1.0000 -0.9998 0.9998 0.0307 0.0461 0.0653
-0.0001 -1.0001 0.0000 0.0167 0.0513 0.0004
-0.9998 1.0004 0.9998 -0.0027 -0.0564 0.0644
0.9998 -1.0004 -0.9998 0.0027 0.0564 -0.0644
-0.0000 -1.0003 0.9998 -0.0247 0.0643 0.0442
0.0000 1.0003 -0.9998 0.0247 -0.0643 -0.0442
0.9999 -1.0006 0.0000 -0.0387 0.0694 -0.0207
-0.9999 1.0006 -0.0000 0.0387 -0.0694 0.0207
-1.0000 1.0007 -0.9999 0.0801 -0.0825 -0.0231
1.0000 -1.0007 0.9999 -0.0801 0.0825 0.0231
17.2468 -1.2570 -3.5115 -0.7889 0.3317 -0.5172
6.3470 -1.3266 12.4324 -0.8439 0.3455 0.4105
-5.0382 -0.6814 17.6824 -0.4413 0.1742 0.8803
10.9182 -1.4475 8.1300 -0.9170 0.3785 0.1258
0.1476 11.9089 12.3802 -0.7187 -0.4461 0.5333
9.9918 13.9397 1.3865 -0.8428 -0.5150 -0.1564
6.4273 16.9903 0.1284 -0.6441 -0.7525 -0.1375
-4.7185 12.8667 12.8643 -0.4852 -0.5772 0.6568
-3.0575 16.6581 7.8723 -0.4337 -0.8065 0.4017
2.2168 17.5603 -5.7782 -0.1760 -0.9352 -0.3073

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

_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.97125
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.86
_shelx_estimated_absorpt_T_max   0.896
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.911

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_ambient_temperature      99.98(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0553832
_diffrn_orient_matrix_ub_12      -0.0166474
_diffrn_orient_matrix_ub_13      -0.0413814
_diffrn_orient_matrix_ub_21      0.0181539
_diffrn_orient_matrix_ub_22      -0.0512536
_diffrn_orient_matrix_ub_23      0.0130515
_diffrn_orient_matrix_ub_31      -0.0211156
_diffrn_orient_matrix_ub_32      -0.0004376
_diffrn_orient_matrix_ub_33      0.0437484
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_number            114183
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_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             5815
_reflns_number_gt                5421
_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    -75.00 -19.00   0.50    0.40    --   -9.25 134.00 -74.00  112
  2  ω    -78.00 -20.00   0.50    0.40    --   -9.25 136.00 104.00  116
  3  ω    -10.00  96.00   0.50    0.40    --   16.35  57.00   0.00  212
  4  ω    -63.00  43.00   0.50    0.40    --   16.35 -57.00  60.00  212
  5  ω    -63.00  43.00   0.50    0.40    --   16.35 -57.00-120.00  212
  6  ω    -17.00  88.00   0.50    0.40    --   16.35  77.00 120.00  210
  7  ω    -18.00  62.00   0.50    0.40    --   16.35 -99.00   0.00  160
  8  ω      2.00  66.00   0.50    0.40    --   16.35-106.00 140.94  128
  9  ω    -17.00  88.00   0.50    0.40    --   16.35  77.00 -90.00  210
 10  ω    -18.00  62.00   0.50    0.40    --   16.35 -99.00-150.00  160
 11  ω    -10.00  96.00   0.50    0.40    --   16.35  57.00-180.00  212
 12  ω    -90.00 -40.00   0.50    0.40    --   -9.25 178.00 -30.00  100
 13  ω    -90.00 -40.00   0.50    0.40    --   -9.25 178.00   0.00  100
 14  ω    -88.00 -42.00   0.50    0.40    --   -9.25-178.00   0.00   92
 15  ω    -10.00 100.00   0.50    0.40    --   16.35  38.00  30.00  220
 16  ω      9.00  70.00   0.50    0.40    --   16.35-113.00-176.59  122
 17  ω    -17.00  88.00   0.50    0.40    --   16.35  77.00  90.00  210
 18  ω    -18.00  62.00   0.50    0.40    --   16.35 -99.00 -90.00  160
 19  ω      9.00  70.00   0.50    0.40    --   16.35-113.00  55.92  122
 20  ω    -18.00  62.00   0.50    0.40    --   16.35 -99.00 -30.00  160
 21  ω    -25.00  75.00   0.50    0.40    --   -9.25  19.00  60.00  200
 22  ω    -25.00  75.00   0.50    0.40    --   -9.25  19.00  30.00  200
 23  ω    -18.00  62.00   0.50    0.40    --   16.35 -99.00-120.00  160
 24  ω      8.00  69.00   0.50    0.40    --   16.35-112.00 -11.77  122
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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)+(0.0325P)²+0.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5815
_refine_ls_number_parameters     177
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.15
_refine_diff_density_rms         0.043

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. ADP restraints
 Si1, C2, C1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Si2, C7, C6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C11(H11A,H11B)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C)
;

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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 -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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 0.5 0.5 0.5 0.01158(4) Uani 1 2 d S . P . .
Si2 Si 0.11244(2) 0.38687(2) 0.22116(2) 0.01561(5) Uani 1 1 d . U . . .
Si1 Si 0.73918(2) 0.30859(2) 0.34954(2) 0.01802(5) Uani 1 1 d . U . . .
O1 O 0.38358(5) 0.27716(4) 0.15122(5) 0.01952(12) Uani 1 1 d . . . . .
C6 C 0.35623(6) 0.45248(6) 0.38997(6) 0.01421(12) Uani 1 1 d . U . . .
C1 C 0.58060(6) 0.42328(6) 0.43319(6) 0.01485(12) Uani 1 1 d . U . . .
C2 C 0.62876(7) 0.37238(6) 0.38424(7) 0.01820(14) Uani 1 1 d . U . . .
C7 C 0.26459(7) 0.41751(6) 0.31594(6) 0.01661(13) Uani 1 1 d . U . . .
C13 C 0.37440(8) 0.31682(7) 0.04242(7) 0.02217(16) Uani 1 1 d . . . . .
H13A H 0.296642 0.300827 -0.01998 0.027 Uiso 1 1 calc R U . . .
H13B H 0.434906 0.286084 0.021921 0.027 Uiso 1 1 calc R U . . .
C8 C 0.07061(8) 0.26361(7) 0.26634(8) 0.02470(17) Uani 1 1 d . . . . .
H8A H 0.115325 0.208281 0.252676 0.037 Uiso 1 1 calc R U . . .
H8B H -0.013104 0.251558 0.220934 0.037 Uiso 1 1 calc R U . . .
H8C H 0.087688 0.266368 0.349119 0.037 Uiso 1 1 calc R U . . .
C9 C 0.09300(8) 0.37577(8) 0.06742(7) 0.02549(17) Uani 1 1 d . . . . .
H9A H 0.115508 0.43984 0.043102 0.038 Uiso 1 1 calc R U . . .
H9B H 0.010941 0.360939 0.017266 0.038 Uiso 1 1 calc R U . . .
H9C H 0.142355 0.320688 0.061178 0.038 Uiso 1 1 calc R U . . .
C11 C 0.36989(10) 0.16892(7) 0.14786(8) 0.02798(19) Uani 1 1 d . . . . .
H11A H 0.43269 0.136184 0.132517 0.034 Uiso 1 1 calc R U . . .
H11B H 0.293709 0.149686 0.08489 0.034 Uiso 1 1 calc R U . . .
C10 C 0.01664(8) 0.48968(7) 0.23376(9) 0.02553(18) Uani 1 1 d . . . . .
H10A H 0.026898 0.494733 0.31456 0.038 Uiso 1 1 calc R U . . .
H10B H -0.065162 0.473852 0.183655 0.038 Uiso 1 1 calc R U . . .
H10C H 0.037837 0.55447 0.209697 0.038 Uiso 1 1 calc R U . . .
C14 C 0.39123(9) 0.43024(7) 0.05536(9) 0.02908(19) Uani 1 1 d . . . . .
H14A H 0.384781 0.459448 -0.018155 0.044 Uiso 1 1 calc R U . . .
H14B H 0.468729 0.4452 0.116709 0.044 Uiso 1 1 calc R U . . .
H14C H 0.331122 0.459828 0.075931 0.044 Uiso 1 1 calc R U . . .
C5 C 0.73829(10) 0.16968(7) 0.37809(10) 0.0325(2) Uani 1 1 d . . . . .
H5A H 0.753704 0.158832 0.45968 0.049 Uiso 1 1 calc R U . . .
H5B H 0.798971 0.135984 0.361603 0.049 Uiso 1 1 calc R U . . .
H5C H 0.661736 0.141233 0.328007 0.049 Uiso 1 1 calc R U . . .
C3 C 0.88312(8) 0.36603(8) 0.44453(9) 0.02897(19) Uani 1 1 d . . . . .
H3A H 0.881824 0.43884 0.427859 0.043 Uiso 1 1 calc R U . . .
H3B H 0.945059 0.333049 0.429462 0.043 Uiso 1 1 calc R U . . .
H3C H 0.898094 0.356369 0.526184 0.043 Uiso 1 1 calc R U . . .
C4 C 0.71115(9) 0.32623(9) 0.19401(8) 0.0339(2) Uani 1 1 d . . . . .
H4A H 0.636001 0.295292 0.144111 0.051 Uiso 1 1 calc R U . . .
H4B H 0.773697 0.293687 0.17957 0.051 Uiso 1 1 calc R U . . .
H4C H 0.709043 0.398969 0.176718 0.051 Uiso 1 1 calc R U . . .
C12 C 0.37583(10) 0.13416(7) 0.26344(8) 0.02949(19) Uani 1 1 d . . . . .
H12A H 0.364337 0.060438 0.261797 0.044 Uiso 1 1 calc R U . . .
H12B H 0.314537 0.168086 0.278738 0.044 Uiso 1 1 calc R U . . .
H12C H 0.452489 0.151372 0.324916 0.044 Uiso 1 1 calc R U . . .
Li1 Li 0.42582(13) 0.35993(12) 0.28773(12) 0.0214(3) 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 C6 1.8707(7) 3_666 ?
Ni1 C6 1.8707(7) . ?
Ni1 C1 1.8695(7) 3_666 ?
Ni1 C1 1.8694(7) . ?
Ni1 Li1 3.0673(14) . ?
Ni1 Li1 3.0673(14) 3_666 ?
Si2 C7 1.8305(8) . ?
Si2 C8 1.8688(9) . ?
Si2 C9 1.8664(9) . ?
Si2 C10 1.8648(9) . ?
Si1 C2 1.8308(8) . ?
Si1 C5 1.8646(10) . ?
Si1 C3 1.8655(10) . ?
Si1 C4 1.8671(10) . ?
O1 C13 1.4342(10) . ?
O1 C11 1.4333(10) . ?
O1 Li1 1.9221(15) . ?
C6 C7 1.2318(11) . ?
C1 C2 1.2328(10) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C13 C14 1.5069(13) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C11 C12 1.5075(13) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 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
C6 Ni1 C6 180 . 3_666 ?
C6 Ni1 Li1 45.69(4) 3_666 3_666 ?
C6 Ni1 Li1 45.69(4) . . ?
C6 Ni1 Li1 134.31(4) . 3_666 ?
C6 Ni1 Li1 134.31(4) 3_666 . ?
C1 Ni1 C6 91.27(3) 3_666 3_666 ?
C1 Ni1 C6 88.73(3) . 3_666 ?
C1 Ni1 C6 88.73(3) 3_666 . ?
C1 Ni1 C6 91.27(3) . . ?
C1 Ni1 C1 180.00(3) . 3_666 ?
C1 Ni1 Li1 134.37(4) . 3_666 ?
C1 Ni1 Li1 45.63(4) 3_666 3_666 ?
C1 Ni1 Li1 45.63(4) . . ?
C1 Ni1 Li1 134.37(4) 3_666 . ?
Li1 Ni1 Li1 180 . 3_666 ?
C7 Si2 C8 110.04(4) . . ?
C7 Si2 C9 110.17(4) . . ?
C7 Si2 C10 108.77(4) . . ?
C9 Si2 C8 108.81(4) . . ?
C10 Si2 C8 109.09(4) . . ?
C10 Si2 C9 109.94(4) . . ?
C2 Si1 C5 109.61(4) . . ?
C2 Si1 C3 106.90(4) . . ?
C2 Si1 C4 111.81(4) . . ?
C5 Si1 C3 110.82(5) . . ?
C5 Si1 C4 108.26(5) . . ?
C3 Si1 C4 109.46(5) . . ?
C13 O1 Li1 122.72(7) . . ?
C11 O1 C13 111.90(6) . . ?
C11 O1 Li1 125.06(7) . . ?
C7 C6 Ni1 176.76(7) . . ?
C2 C1 Ni1 176.86(7) . . ?
C1 C2 Si1 162.84(7) . . ?
C6 C7 Si2 166.35(7) . . ?
O1 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
O1 C13 C14 107.76(7) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C11 H11A 110 . . ?
O1 C11 H11B 110 . . ?
O1 C11 C12 108.45(7) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110 . . ?
C12 C11 H11B 110 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 Li1 Ni1 176.85(8) . . ?
O1 Li1 C6 144.34(8) . . ?
O1 Li1 C1 141.20(8) . . ?
O1 Li1 C2 109.89(7) . . ?
O1 Li1 C7 113.12(7) . . ?
C6 Li1 Ni1 37.25(3) . . ?
C6 Li1 C2 105.75(6) . . ?
C6 Li1 C7 31.30(3) . . ?
C1 Li1 Ni1 37.21(3) . . ?
C1 Li1 C6 74.42(5) . . ?
C1 Li1 C2 31.35(3) . . ?
C1 Li1 C7 105.67(6) . . ?
C2 Li1 Ni1 68.55(4) . . ?
C2 Li1 C7 136.96(7) . . ?
C7 Li1 Ni1 68.54(4) . . ?

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
C13 O1 C11 C12 -177.75(8) . . . . ?
C8 Si2 C7 C6 -103.7(3) . . . . ?
C9 Si2 C7 C6 136.3(3) . . . . ?
C11 O1 C13 C14 -179.40(8) . . . . ?
C10 Si2 C7 C6 15.7(3) . . . . ?
C5 Si1 C2 C1 104.5(3) . . . . ?
C3 Si1 C2 C1 -15.6(3) . . . . ?
C4 Si1 C2 C1 -135.4(2) . . . . ?
Li1 O1 C13 C14 -5.53(11) . . . . ?
Li1 O1 C11 C12 8.55(13) . . . . ?

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


#----------------------------------------------------------------------------#
#                   SHELX HKL FILE                                           #
#----------------------------------------------------------------------------#


# 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_22EH158_AMB-948
_database_code_depnum_ccdc_archive 'CCDC 2254776'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;

_audit_creation_date             2023-03-23T12:16:28-00:00

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

_chemical_formula_moiety         'C72 H120 Li10 Ni O3'
_chemical_formula_sum            'C72 H120 Li10 Ni O3'
_chemical_formula_weight         1161.78

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.57043(8)
_cell_length_b                   14.17883(8)
_cell_length_c                   24.50395(10)
_cell_angle_alpha                87.7356(4)
_cell_angle_beta                 77.7715(4)
_cell_angle_gamma                62.5608(6)
_cell_volume                     4080.33(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    111527
_cell_measurement_theta_min      3.509
_cell_measurement_theta_max      79.821

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

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.175
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_F_000             1268
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.112
0 0 -1 0.0953
1 0 -1 0.1398
-1 0 1 0.149
-1 -1 -1 0.1737
1 1 1 0.1828
0 1 1 0.0935
0 -1 -1 0.1083
1 -1 -1 0.1248
-1 1 1 0.1289
1 0 0 0.1656
-1 0 0 0.1731
0 -1 0 0.0985
1 -1 0 0.1248
0 1 0 0.0817
1 1 0 0.169
1 -1 1 0.1193
-1 1 -1 0.1219
0 -1 1 0.0979
0 1 -1 0.0776
-1 -1 1 0.1638
-1 0 -1 0.1695
1 1 -1 0.1638
1 0 1 0.1613
-3 -6 12 0.1135
3 -4 13 0.1079
-5 2 -12 0.1337
-3 -2 14 0.1065
5 1 15 0.1305
-4 -7 -10 0.1296
-4 -9 -1 0.1197
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 1.0000 0.0620 0.0145 0.0102
-0.0001 -0.0001 -1.0000 -0.0620 -0.0145 -0.0102
0.9994 -0.0004 -1.0002 -0.0603 -0.0636 -0.1317
-0.9994 0.0004 1.0002 0.0603 0.0636 0.1317
-0.9998 -0.9998 -0.9997 -0.0420 -0.0856 0.0988
0.9998 0.9998 0.9997 0.0420 0.0856 -0.0988
0.0003 1.0001 0.9998 0.0403 0.1346 0.0227
-0.0003 -1.0001 -0.9998 -0.0403 -0.1346 -0.0227
0.9993 -1.0003 -1.0000 -0.0386 -0.1837 -0.1442
-0.9993 1.0003 1.0000 0.0386 0.1837 0.1442
0.9995 -0.0003 -0.0002 0.0017 -0.0490 -0.1215
-0.9995 0.0003 0.0002 -0.0017 0.0490 0.1215
-0.0001 -0.9999 0.0002 0.0217 -0.1201 -0.0125
0.9994 -1.0002 0.0001 0.0233 -0.1691 -0.1340
0.0001 0.9999 -0.0002 -0.0217 0.1201 0.0125
0.9996 0.9997 -0.0004 -0.0200 0.0711 -0.1090
0.9995 -1.0001 1.0001 0.0853 -0.1546 -0.1239
-0.9995 1.0001 -1.0001 -0.0853 0.1546 0.1239
0.0000 -0.9998 1.0003 0.0837 -0.1056 -0.0024
-0.0000 0.9998 -1.0003 -0.0837 0.1056 0.0024
-0.9995 -0.9996 1.0004 0.0820 -0.0565 0.1191
-0.9997 0.0001 -0.9999 -0.0637 0.0345 0.1113
0.9995 0.9996 -1.0004 -0.0820 0.0565 -0.1191
0.9997 -0.0001 0.9999 0.0637 -0.0345 -0.1113
-2.6341 -5.5068 11.9536 0.8559 -0.3587 0.3726
2.5707 -3.6403 13.1929 0.9010 -0.3716 -0.2240
-5.2265 1.9363 -11.7528 -0.7792 0.3180 0.5401
-2.5746 -1.7860 13.8814 0.8949 0.1133 0.4317
4.8645 1.2114 14.7557 0.8966 0.1214 -0.4260
-4.0646 -7.4595 -9.8073 -0.4531 -0.8393 0.3006
-3.8433 -9.1944 -1.0877 0.1254 -0.9318 0.3406

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

_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
        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_correction_T_min  0.46
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.902

#----------------------------------------------------------------------------#
#                   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      0.0016725
_diffrn_orient_matrix_ub_12      -0.0216658
_diffrn_orient_matrix_ub_13      0.061987
_diffrn_orient_matrix_ub_21      -0.0490175
_diffrn_orient_matrix_ub_22      0.1201172
_diffrn_orient_matrix_ub_23      0.0145278
_diffrn_orient_matrix_ub_31      -0.1215535
_diffrn_orient_matrix_ub_32      0.0125643
_diffrn_orient_matrix_ub_33      0.0101728
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_number            158617
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             16611
_reflns_number_gt                15577
_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    -97.00 -33.00   0.50    1.00    --  -23.00 166.00  23.00  128
  2  ω    -94.00 -46.00   0.50    1.00    --  -23.00-166.00   2.00   96
  3  ω    -63.00  -6.00   0.50    1.00    --  -23.00 116.00-122.00  114
  4  ω    -94.00  -8.00   0.50    1.00    --  -23.00 -57.00  30.00  172
  5  ω    -21.00   5.00   0.50    1.00    --  -23.00 -88.00 -91.95   52
  6  ω    -94.00  -8.00   0.50    1.00    --  -23.00 -57.00-150.00  172
  7  ω    -36.00  50.00   0.50    1.00    --  -23.00  38.00-180.00  172
  8  ω    -68.00 -12.00   0.50    1.00    --  -23.00 125.00-180.00  112
  9  ω      3.00  31.00   0.50    1.00    --   34.00  95.00 120.84   56
 10  ω     13.00  42.00   0.50    1.00    --   42.00  91.00-170.91   58
 11  ω     16.00  43.00   0.50    1.00    --   42.00  84.00 -59.92   54
 12  ω     17.00  43.00   0.50    1.00    --   46.00  90.00 -35.39   52
 13  ω     17.00  43.00   0.50    1.00    --   46.00  90.00  80.74   52
 14  ω     17.00  43.00   0.50    1.00    --   46.00  90.00  25.72   52
 15  ω     25.00 121.00   0.50    1.00    --   47.92  77.00-180.00  192
 16  ω     -1.00  80.00   0.50    1.00    --   47.92 -99.00  60.00  162
 17  ω     31.00 126.00   0.50    1.00    --   54.00  77.00 -69.04  190
 18  ω     32.00 126.00   0.50    1.00    --   54.00  75.00-102.09  188
 19  ω     35.00 131.00   0.50    1.00    --   58.00  77.00 122.03  192
 20  ω     40.00 135.00   0.50    1.00    --   62.00  76.00-176.58  190
 21  ω     44.00 139.00   0.50    1.00    --   66.00  76.00  46.18  190
 22  ω     44.00 139.00   0.50    1.00    --   66.00  76.00  89.41  190
 23  ω     43.00 139.00   0.50    1.00    --   66.00  77.00 -14.09  192
 24  ω     44.00 139.00   0.50    1.00    --   66.00  76.00 160.59  190
 25  ω     44.00 139.00   0.50    1.00    --   66.00  76.00  72.30  190
 26  ω     44.00 139.00   0.50    1.00    --   66.00  76.00-111.29  190
 27  ω     47.00 143.00   0.50    1.00    --   70.00  77.00-155.02  192
 28  ω     48.00 143.00   0.50    1.00    --   70.00  76.00 122.79  190
 29  ω     48.00 143.00   0.50    1.00    --   70.00  76.00  12.28  190
 30  ω     47.00 143.00   0.50    1.00    --   70.00  77.00 -71.16  192
 31  ω     51.00 146.00   0.50    1.00    --   74.00  77.00 -44.68  190
 32  ω     55.00 151.00   0.50    1.00    --   78.00  77.00-108.71  192
 33  ω     55.00 151.00   0.50    1.00    --   78.00  77.00 100.77  192
 34  ω     58.00 151.00   0.50    1.00    --   78.00  71.00   7.63  186
 35  ω     67.00 154.00   0.50    4.00    --   82.00  56.00-131.33  174
 36  ω     67.00 162.00   0.50    4.00    --   90.00  77.00 171.88  190
 37  ω     29.00 105.00   0.50    4.00    --  102.00 -95.00  24.74  152
 38  ω     84.00 177.00   0.50    4.00    --  106.00  76.00-148.43  186
 39  ω     97.00 177.00   0.50    4.00    --  113.25  61.00  30.00  160
 40  ω     97.00 177.00   0.50    4.00    --  113.25  61.00 -90.00  160
 41  ω     91.00 177.00   0.50    4.00    --  113.25  77.00  30.00  172
 42  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00  30.00  128
 43  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-120.00  128
 44  ω     43.00 106.00   0.50    4.00    --  113.25-100.00 172.14  126
 45  ω     97.00 177.00   0.50    4.00    --  113.25  61.00  60.00  160
 46  ω     91.00 177.00   0.50    4.00    --  113.25  77.00  90.00  172
 47  ω     97.00 177.00   0.50    4.00    --  113.25  61.00 -30.00  160
 48  ω     42.00 102.00   0.50    4.00    --  113.25 -77.00 -60.00  120
 49  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 -30.00  128
 50  ω     91.00 177.00   0.50    4.00    --  113.25  77.00 -90.00  172
 51  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 -90.00  128
 52  ω     91.00 177.00   0.50    4.00    --  113.25  77.00 -30.00  172
 53  ω     97.00 177.00   0.50    4.00    --  113.25  61.00  90.00  160
 54  ω    101.00 177.00   0.50    4.00    --  113.25  91.00 -22.06  152
 55  ω     97.00 177.00   0.50    4.00    --  113.25  61.00-180.00  160
 56  ω     91.00 177.00   0.50    4.00    --  113.25  77.00 -60.00  172
 57  ω     97.00 177.00   0.50    4.00    --  113.25  61.00   0.00  160
 58  ω     42.00 102.00   0.50    4.00    --  113.25 -77.00 120.00  120
 59  ω     91.00 177.00   0.50    4.00    --  113.25  77.00-120.00  172
 60  ω     42.00 102.00   0.50    4.00    --  113.25 -77.00-120.00  120
 61  ω     97.00 177.00   0.50    4.00    --  113.25  61.00-150.00  160
 62  ω    145.00 176.00   0.50    4.00    --  113.25  77.00   0.00   62
 63  ω     91.00 141.00   0.50    4.00    --  113.25  77.00   0.00  100
 64  ω     78.00 104.00   0.50    4.00    --  113.25 -94.00  60.00   52
 65  ω     42.00  95.00   0.50    4.00    --  113.25 -77.00 -90.00  106
 66  ω     75.00 106.00   0.50    4.00    --  113.25 -94.00 120.00   62
 67  ω    128.00 170.00   0.50    4.00    --  113.25  61.00 150.00   84
 68  ω     42.00  71.00   0.50    4.00    --  113.25 -94.00 120.00   58
 69  ω     98.00 124.00   0.50    4.00    --  113.25  61.00 150.00   52
 70  ω     43.00 102.00   0.50    4.00    --  113.25 -77.00 -30.00  118
 71  ω     97.00 159.00   0.50    4.00    --  113.25  61.00 -60.00  124
 72  ω    127.00 177.00   0.50    4.00    --  113.25  77.00 120.00  100
 73  ω    149.00 176.00   0.50    4.00    --  113.25  77.00-180.00   54
 74  ω     91.00 145.00   0.50    4.00    --  113.25  77.00-180.00  108
 75  ω     91.00 118.00   0.50    4.00    --  113.25  77.00 120.00   54
 76  ω     54.00 106.00   0.50    4.00    --  113.25 -94.00-180.00  104
 77  ω    128.00 158.00   0.50    4.00    --  113.25  61.00 120.00   60
 78  ω     97.00 123.00   0.50    4.00    --  113.25  61.00 120.00   52
 79  ω    132.00 177.00   0.50    4.00    --  113.25  77.00  60.00   90
 80  ω    130.00 169.00   0.50    4.00    --  113.25  61.00-120.00   78
 81  ω     97.00 122.00   0.50    4.00    --  113.25  61.00-120.00   50
 82  ω     43.00 100.00   0.50    4.00    --  113.25 -77.00  60.00  114
 83  ω     91.00 142.00   0.50    4.00    --  113.25  77.00 150.00  102
 84  ω     91.00 117.00   0.50    4.00    --  113.25  77.00  60.00   52
 85  ω     42.00  75.00   0.50    4.00    --  113.25 -94.00  60.00   66
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (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)+(0.0755P)²+0.9994P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16611
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.037

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C45-C48 \\sim C45-C47A
 with sigma of 0.02
 C40B-C40 \\sim C40-C40A \\sim C41B-C41 \\sim C41-C41A \\sim C42A-C42 \\sim
C42-C42B
 with sigma of 0.002
 C41A-C39 \\sim C41-C39 \\sim C41B-C39 \\sim C40A-C39 \\sim C40-C39 \\sim
C40B-C39 \\sim C39-C42B ~
 C42-C39 \\sim C42A-C39
 with sigma of 0.002
 C42-C39 \\sim C40B-C39 \\sim C40-C39 \\sim C41B-C39 \\sim C41-C39 \\sim
C42A-C39
 with sigma of 0.002
 O3-C71A \\sim O3-C71 \\sim O3-C69 \\sim O3-C69A
 with sigma of 0.002
 C72A-C71A \\sim C71-C72 \\sim C69-C70 \\sim C69A-C70
 with sigma of 0.002
 C64-C63 \\sim C64A-C63A \\sim C62-C61 \\sim C62A-C61A
 with sigma of 0.002
 O1-C61A \\sim O1-C61 \\sim O1-C63 \\sim O1-C63A
 with sigma of 0.002
 C36B-C33 \\sim C36A-C33 \\sim C36-C33 \\sim C34B-C33 \\sim C34A-C33 \\sim
C34-C33 \\sim C35B-C33 ~
 C35A-C33 \\sim C35-C33
 with sigma of 0.002
 C45-C46 \\sim C45-C48A
 with sigma of 0.02
 C45-C47 \\sim C45-C46A
 with sigma of 0.02
3. Rigid bond restraints
 C41, C39, C42, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41A, C39, C42B, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C72, C71, O3, C69A, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C70, C69, O3, C71A, C72A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C64A, C63A, O1, C61A, C62A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36A, C34A, C35B, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C36B, C35B, C34B, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C62, C61, C63, O1, C64
 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(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41B)
\\sim Ueq, Uanis(C40B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.008
Uanis(C40A) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C69A) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C36) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C36B) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C62A) \\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
5. Others
 1*[Sof(C42)+Sof(H42D)+Sof(H42E)+Sof(H42F)+Sof(C41)+Sof(H41D)+Sof(H41E)+
 Sof(H41F)+Sof(C40)+Sof(H40D)+Sof(H40E)+Sof(H40F)]+1*[Sof(C41B)+Sof(H41A)+
 Sof(H41B)+Sof(H41C)+Sof(C40B)+Sof(H40A)+Sof(H40B)+Sof(H40C)+Sof(C42A)+
 Sof(H42A)+Sof(H42B)+Sof(H42C)]+1*[Sof(C42B)+Sof(H42G)+Sof(H42H)+Sof(H42I)+
 Sof(C41A)+Sof(H41G)+Sof(H41H)+Sof(H41I)+Sof(C40A)+Sof(H40G)+Sof(H40H)+
 Sof(H40I)]=1 with esd of 0.0001
 1*[Sof(C35)+Sof(H35A)+Sof(H35B)+Sof(H35C)+Sof(C36)+Sof(H36A)+Sof(H36B)+
 Sof(H36C)+Sof(C34)+Sof(H34A)+Sof(H34B)+Sof(H34C)]+1*[Sof(C34A)+Sof(H34D)+
 Sof(H34E)+Sof(H34F)+Sof(C36A)+Sof(H36D)+Sof(H36E)+Sof(H36F)+Sof(C35A)+
 Sof(H35D)+Sof(H35E)+Sof(H35F)]+1*[Sof(C35B)+Sof(H35G)+Sof(H35H)+Sof(H35I)+
 Sof(C34B)+Sof(H34G)+Sof(H34H)+Sof(H34I)+Sof(C36B)+Sof(H36G)+Sof(H36H)+
 Sof(H36I)]=1 with esd of 0.0001
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C40)=Sof(H40D)=Sof(H40E)=Sof(H40F)=FVAR(3)
 Sof(C61A)=Sof(H61C)=Sof(H61D)=1-FVAR(4)
 Sof(C61)=Sof(H61A)=Sof(H61B)=FVAR(4)
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(5)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(5)
 Sof(C63A)=Sof(H63C)=Sof(H63D)=1-FVAR(6)
 Sof(C63)=Sof(H63A)=Sof(H63B)=FVAR(6)
 Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(7)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(7)
 Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C40B)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(8)
 Sof(C42B)=Sof(H42G)=Sof(H42H)=Sof(H42I)=Sof(C41A)=Sof(H41G)=Sof(H41H)=
 Sof(H41I)=Sof(C40A)=Sof(H40G)=Sof(H40H)=Sof(H40I)=FVAR(9)
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=FVAR(10)
 Sof(C35B)=Sof(H35G)=Sof(H35H)=Sof(H35I)=Sof(C34B)=Sof(H34G)=Sof(H34H)=
 Sof(H34I)=Sof(C36B)=Sof(H36G)=Sof(H36H)=Sof(H36I)=FVAR(11)
 Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C72)=Sof(H72D)=Sof(H72E)=Sof(H72F)=
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C71)=Sof(H71C)=Sof(H71D)=1-FVAR(12)
 Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C71A)=
 Sof(H71A)=Sof(H71B)=Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(12)
6.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C67(H67A,H67B), C61(H61A,H61B), C69(H69A,H69B), C71A(H71A,
 H71B), C63(H63A,H63B), C61A(H61C,H61D), C63A(H63C,H63D), C69A(H69C,H69D),
 C71(H71C,H71D)
6.b Me refined with riding coordinates:
 C70(H70A,H70B,H70C), C70(H70D,H70E,H70F), C41B(H41A,H41B,H41C), C40B(H40A,
 H40B,H40C), C64(H64A,H64B,H64C), C42A(H42A,H42B,H42C), C62(H62A,H62B,H62C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C34A(H34D,H34E,
 H34F), C36A(H36D,H36E,H36F), C35A(H35D,H35E,H35F), C62A(H62D,H62E,H62F),
 C64A(H64D,H64E,H64F), C42(H42D,H42E,H42F), C41(H41D,H41E,H41F), C40(H40D,H40E,
 H40F), C42B(H42G,H42H,H42I), C41A(H41G,H41H,H41I), C40A(H40G,H40H,H40I),
 C35B(H35G,H35H,H35I), C34B(H34G,H34H,H34I), C36B(H36G,H36H,H36I), C72A(H72A,
 H72B,H72C), C72(H72D,H72E,H72F)
6.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C5(H5A,H5B,
 H5C), C12(H12A,H12B,H12C), C58(H58A,H58B,H58C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C), C6(H6A,H6B,H6C), C59(H59A,H59B,H59C), C4(H4A,H4B,H4C), C60(H60A,
 H60B,H60C), C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C),
 C66(H66A,H66B,H66C), C53(H53A,H53B,H53C), C29(H29A,H29B,H29C), C11(H11A,H11B,
 H11C), C16(H16A,H16B,H16C), C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C54(H54A,
 H54B,H54C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F)
;

#----------------------------------------------------------------------------#
#                   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 0.58480(2) 0.72436(2) 0.73610(2) 0.03079(7) Uani 1 1 d . . . . .
O2 O 0.34337(10) 1.07199(9) 0.80593(5) 0.0613(3) Uani 1 1 d . . . . .
O1 O 0.31787(9) 0.79651(12) 0.63588(5) 0.0697(3) Uani 1 1 d D U . . .
C19 C 0.74318(10) 0.67679(9) 0.73860(5) 0.0330(2) Uani 1 1 d . . . . .
O3 O 0.40813(11) 0.57104(12) 0.85461(6) 0.0752(4) Uani 1 1 d D U . . .
C13 C 0.54708(10) 0.61612(10) 0.71485(5) 0.0345(2) Uani 1 1 d . . . . .
C7 C 0.52396(10) 0.84873(10) 0.69336(5) 0.0348(2) Uani 1 1 d . . . . .
C20 C 0.84242(11) 0.65073(10) 0.74084(5) 0.0370(3) Uani 1 1 d . . . . .
C1 C 0.51480(11) 0.77024(10) 0.81640(5) 0.0375(3) Uani 1 1 d . . . . .
C44 C 0.66302(11) 0.63903(10) 0.53633(5) 0.0397(3) Uani 1 1 d . . . . .
C49 C 0.79474(11) 0.77579(11) 0.61419(5) 0.0421(3) Uani 1 1 d . . . . .
C50 C 0.83035(12) 0.83896(11) 0.59946(6) 0.0431(3) Uani 1 1 d . . . . .
C26 C 0.67173(12) 0.99305(10) 0.79986(5) 0.0413(3) Uani 1 1 d . . . . .
C55 C 0.83082(11) 0.47417(10) 0.64444(5) 0.0409(3) Uani 1 1 d . . . . .
C14 C 0.52433(11) 0.54764(11) 0.69997(5) 0.0401(3) Uani 1 1 d . . . . .
C43 C 0.58865(11) 0.68236(11) 0.57793(5) 0.0396(3) Uani 1 1 d . . . . .
C8 C 0.49265(11) 0.92968(10) 0.66702(5) 0.0412(3) Uani 1 1 d . . . . .
C32 C 0.75084(13) 0.43440(11) 0.85362(6) 0.0462(3) Uani 1 1 d . . . . .
C2 C 0.48177(12) 0.79782(11) 0.86630(5) 0.0444(3) Uani 1 1 d . . . . .
C21 C 0.96414(11) 0.61970(12) 0.73985(6) 0.0463(3) Uani 1 1 d . . . . .
C31 C 0.69775(13) 0.48297(11) 0.81889(6) 0.0464(3) Uani 1 1 d . . . . .
C25 C 0.63535(13) 0.94877(11) 0.77468(6) 0.0462(3) Uani 1 1 d . . . . .
C27 C 0.71155(14) 1.05517(11) 0.82828(6) 0.0496(3) Uani 1 1 d . . . . .
C45 C 0.74822(14) 0.58793(13) 0.48369(6) 0.0531(4) Uani 1 1 d D . . . .
C33 C 0.81335(14) 0.37230(12) 0.89666(6) 0.0598(4) Uani 1 1 d D U . . .
C37 C 0.75774(13) 0.71329(12) 0.87964(6) 0.0509(3) Uani 1 1 d . . . . .
C9 C 0.45462(14) 1.02911(12) 0.63647(6) 0.0530(4) Uani 1 1 d . . . . .
C57 C 0.95052(13) 0.26990(11) 0.66779(7) 0.0513(3) Uani 1 1 d . . . . .
C3 C 0.43756(15) 0.83304(13) 0.92722(6) 0.0537(4) Uani 1 1 d . . . . .
C15 C 0.49892(13) 0.46286(12) 0.68311(7) 0.0502(3) Uani 1 1 d . . . . .
C23 C 1.00925(15) 0.53171(14) 0.77970(8) 0.0643(4) Uani 1 1 d . . . . .
H23A H 1.001977 0.469959 0.768574 0.096 Uiso 1 1 calc R U . . .
H23B H 0.965187 0.55799 0.817966 0.096 Uiso 1 1 calc R U . . .
H23C H 1.089496 0.510764 0.778096 0.096 Uiso 1 1 calc R U . . .
C38 C 0.80458(14) 0.71287(12) 0.91651(6) 0.0534(4) Uani 1 1 d . . . . .
C22 C 1.03437(13) 0.57937(17) 0.68009(8) 0.0658(5) Uani 1 1 d . . . . .
H22A H 1.114206 0.559536 0.678937 0.099 Uiso 1 1 calc R U . . .
H22B H 1.005238 0.63577 0.65458 0.099 Uiso 1 1 calc R U . . .
H22C H 1.028552 0.517043 0.668577 0.099 Uiso 1 1 calc R U . . .
C24 C 0.97316(15) 0.71683(15) 0.75836(9) 0.0653(4) Uani 1 1 d . . . . .
H24A H 0.927496 0.742649 0.796409 0.098 Uiso 1 1 calc R U . . .
H24B H 0.944905 0.773303 0.732776 0.098 Uiso 1 1 calc R U . . .
H24C H 1.052866 0.696702 0.757743 0.098 Uiso 1 1 calc R U . . .
C5 C 0.47003(19) 0.91791(15) 0.94068(7) 0.0695(5) Uani 1 1 d . . . . .
H5A H 0.553029 0.888465 0.931305 0.104 Uiso 1 1 calc R U . . .
H5B H 0.441563 0.940227 0.980653 0.104 Uiso 1 1 calc R U . . .
H5C H 0.436319 0.979494 0.918714 0.104 Uiso 1 1 calc R U . . .
C12 C 0.4995(2) 1.00080(17) 0.57354(7) 0.0753(5) Uani 1 1 d . . . . .
H12A H 0.582862 0.964147 0.565123 0.113 Uiso 1 1 calc R U . . .
H12B H 0.472754 1.066086 0.55347 0.113 Uiso 1 1 calc R U . . .
H12C H 0.471625 0.954027 0.561674 0.113 Uiso 1 1 calc R U . . .
C51 C 0.88176(16) 0.90923(15) 0.57950(9) 0.0657(4) Uani 1 1 d . . . . .
C58 C 0.87122(18) 0.22693(14) 0.69978(10) 0.0759(5) Uani 1 1 d . . . . .
H58A H 0.825252 0.272194 0.73412 0.114 Uiso 1 1 calc R U . . .
H58B H 0.916718 0.153986 0.709404 0.114 Uiso 1 1 calc R U . . .
H58C H 0.821023 0.227161 0.676258 0.114 Uiso 1 1 calc R U . . .
C18 C 0.5278(2) 0.37675(16) 0.72519(9) 0.0757(5) Uani 1 1 d . . . . .
H18A H 0.516429 0.318265 0.712869 0.114 Uiso 1 1 calc R U . . .
H18B H 0.478173 0.407135 0.762038 0.114 Uiso 1 1 calc R U . . .
H18C H 0.607396 0.349656 0.72763 0.114 Uiso 1 1 calc R U . . .
C17 C 0.5720(2) 0.41271(17) 0.62489(8) 0.0740(5) Uani 1 1 d . . . . .
H17A H 0.652686 0.38202 0.625867 0.111 Uiso 1 1 calc R U . . .
H17B H 0.554309 0.467518 0.597697 0.111 Uiso 1 1 calc R U . . .
H17C H 0.555614 0.356567 0.613922 0.111 Uiso 1 1 calc R U . . .
C6 C 0.4910(2) 0.73769(15) 0.96215(6) 0.0717(5) Uani 1 1 d . . . . .
H6A H 0.470582 0.682597 0.954071 0.108 Uiso 1 1 calc R U . . .
H6B H 0.462504 0.760879 1.002023 0.108 Uiso 1 1 calc R U . . .
H6C H 0.573915 0.708687 0.952669 0.108 Uiso 1 1 calc R U . . .
C59 C 1.03004(18) 0.26481(15) 0.70526(10) 0.0772(6) Uani 1 1 d . . . . .
H59A H 1.083275 0.289882 0.685328 0.116 Uiso 1 1 calc R U . . .
H59B H 1.072705 0.191139 0.71472 0.116 Uiso 1 1 calc R U . . .
H59C H 0.984902 0.31016 0.739664 0.116 Uiso 1 1 calc R U . . .
C39 C 0.86265(16) 0.71044(13) 0.96213(7) 0.0710(5) Uani 1 1 d D U . . .
C4 C 0.30818(18) 0.8785(2) 0.94194(8) 0.0842(6) Uani 1 1 d . . . . .
H4A H 0.274244 0.939577 0.919673 0.126 Uiso 1 1 calc R U . . .
H4B H 0.279704 0.901604 0.981825 0.126 Uiso 1 1 calc R U . . .
H4C H 0.287621 0.823637 0.933753 0.126 Uiso 1 1 calc R U . . .
C60 C 1.0186(2) 0.20406(15) 0.61320(9) 0.0805(6) Uani 1 1 d . . . . .
H60A H 0.966598 0.208135 0.589819 0.121 Uiso 1 1 calc R U . . .
H60B H 1.06358 0.129722 0.620975 0.121 Uiso 1 1 calc R U . . .
H60C H 1.069609 0.231736 0.593495 0.121 Uiso 1 1 calc R U . . .
C10 C 0.32607(17) 1.09107(19) 0.65118(11) 0.0937(8) Uani 1 1 d . . . . .
H10A H 0.293685 1.049549 0.637877 0.141 Uiso 1 1 calc R U . . .
H10B H 0.301553 1.158886 0.633322 0.141 Uiso 1 1 calc R U . . .
H10C H 0.299738 1.104895 0.691878 0.141 Uiso 1 1 calc R U . . .
C30 C 0.6706(2) 1.16497(16) 0.80395(10) 0.0834(6) Uani 1 1 d . . . . .
H30A H 0.587294 1.200928 0.810832 0.125 Uiso 1 1 calc R U . . .
H30B H 0.702354 1.156178 0.763564 0.125 Uiso 1 1 calc R U . . .
H30C H 0.695883 1.207886 0.821931 0.125 Uiso 1 1 calc R U . . .
C28 C 0.6607(2) 1.0683(2) 0.89072(7) 0.0840(6) Uani 1 1 d . . . . .
H28A H 0.685608 1.110767 0.909336 0.126 Uiso 1 1 calc R U . . .
H28B H 0.686142 0.99803 0.906027 0.126 Uiso 1 1 calc R U . . .
H28C H 0.577471 1.104494 0.897066 0.126 Uiso 1 1 calc R U . . .
C66 C 0.2267(2) 0.9933(2) 0.79862(11) 0.0875(6) Uani 1 1 d . . . . .
H66A H 0.250614 0.986231 0.757714 0.131 Uiso 1 1 calc R U . . .
H66B H 0.149049 1.002092 0.809594 0.131 Uiso 1 1 calc R U . . .
H66C H 0.278306 0.929155 0.814165 0.131 Uiso 1 1 calc R U . . .
C53 C 0.8282(2) 0.9723(2) 0.53219(12) 0.1008(9) Uani 1 1 d . . . . .
H53A H 0.866452 1.01466 0.516749 0.151 Uiso 1 1 calc R U . . .
H53B H 0.747181 1.019752 0.546917 0.151 Uiso 1 1 calc R U . . .
H53C H 0.836589 0.9228 0.502661 0.151 Uiso 1 1 calc R U . . .
C29 C 0.84028(19) 1.00020(19) 0.81723(12) 0.0918(7) Uani 1 1 d . . . . .
H29A H 0.871559 0.990399 0.776775 0.138 Uiso 1 1 calc R U . . .
H29B H 0.867008 0.930613 0.833314 0.138 Uiso 1 1 calc R U . . .
H29C H 0.865578 1.044015 0.834447 0.138 Uiso 1 1 calc R U . . .
C11 C 0.5054(2) 1.09749(15) 0.65402(9) 0.0773(6) Uani 1 1 d . . . . .
H11A H 0.479412 1.11523 0.694478 0.116 Uiso 1 1 calc R U . . .
H11B H 0.480556 1.163217 0.634262 0.116 Uiso 1 1 calc R U . . .
H11C H 0.588683 1.057513 0.644475 0.116 Uiso 1 1 calc R U . . .
C65 C 0.23009(17) 1.08666(18) 0.82020(10) 0.0829(6) Uani 1 1 d . . . . .
H65A H 0.179657 1.151436 0.803854 0.099 Uiso 1 1 calc R U . . .
H65B H 0.202705 1.096057 0.861377 0.099 Uiso 1 1 calc R U . . .
C16 C 0.37322(17) 0.50913(18) 0.68124(11) 0.0840(6) Uani 1 1 d . . . . .
H16A H 0.357856 0.45205 0.670684 0.126 Uiso 1 1 calc R U . . .
H16B H 0.355345 0.563132 0.653628 0.126 Uiso 1 1 calc R U . . .
H16C H 0.325959 0.541849 0.718221 0.126 Uiso 1 1 calc R U . . .
C67 C 0.3556(2) 1.15586(16) 0.82968(12) 0.0906(7) Uani 1 1 d . . . . .
H67A H 0.43766 1.135489 0.823254 0.109 Uiso 1 1 calc R U . . .
H67B H 0.325605 1.162994 0.870633 0.109 Uiso 1 1 calc R U . . .
C52 C 1.00904(18) 0.8386(2) 0.55584(12) 0.0960(8) Uani 1 1 d . . . . .
H52A H 1.019009 0.79034 0.525269 0.144 Uiso 1 1 calc R U . . .
H52B H 1.044486 0.796899 0.585473 0.144 Uiso 1 1 calc R U . . .
H52C H 1.044994 0.883492 0.541651 0.144 Uiso 1 1 calc R U . . .
C68 C 0.2961(3) 1.26176(19) 0.80644(14) 0.1073(9) Uani 1 1 d . . . . .
H68A H 0.318094 1.253833 0.765471 0.161 Uiso 1 1 calc R U . . .
H68B H 0.3177 1.312 0.82023 0.161 Uiso 1 1 calc R U . . .
H68C H 0.213641 1.288783 0.81839 0.161 Uiso 1 1 calc R U . . .
C70 C 0.2581(2) 0.7115(2) 0.82453(12) 0.1044(8) Uani 1 1 d D U . . .
H70A H 0.17523 0.75406 0.830953 0.157 Uiso 0.809(5) 1 calc R U P A 1
H70B H 0.292123 0.75799 0.828298 0.157 Uiso 0.809(5) 1 calc R U P A 1
H70C H 0.287739 0.676367 0.786761 0.157 Uiso 0.809(5) 1 calc R U P A 1
H70D H 0.183991 0.735489 0.814942 0.157 Uiso 0.191(5) 1 calc R U P A 2
H70E H 0.25009 0.757703 0.855615 0.157 Uiso 0.191(5) 1 calc R U P A 2
H70F H 0.312301 0.714726 0.791947 0.157 Uiso 0.191(5) 1 calc R U P A 2
Li1 Li 0.46525(18) 0.74413(19) 0.65664(9) 0.0415(5) Uani 1 1 d . . . . .
Li9 Li 0.7284(2) 0.52208(18) 0.73300(9) 0.0418(5) Uani 1 1 d . . . . .
C54 C 0.8633(3) 0.9842(2) 0.62814(14) 0.1212(11) Uani 1 1 d . . . . .
H54A H 0.895014 1.032617 0.614505 0.182 Uiso 1 1 calc R U . . .
H54B H 0.90145 0.94237 0.657031 0.182 Uiso 1 1 calc R U . . .
H54C H 0.781636 1.025746 0.644023 0.182 Uiso 1 1 calc R U . . .
C61 C 0.21637(19) 0.8062(2) 0.67416(15) 0.0834(9) Uani 0.754(6) 1 d D U P B 1
H61A H 0.237361 0.776023 0.709571 0.1 Uiso 0.754(6) 1 calc R U P B 1
H61B H 0.18937 0.761626 0.65816 0.1 Uiso 0.754(6) 1 calc R U P B 1
C69 C 0.2862(2) 0.6323(3) 0.86497(17) 0.1009(12) Uani 0.809(5) 1 d D U P A 1
H69A H 0.25174 0.585217 0.861606 0.121 Uiso 0.809(5) 1 calc R U P A 1
H69B H 0.256139 0.667117 0.903284 0.121 Uiso 0.809(5) 1 calc R U P A 1
C71A C 0.4364(3) 0.5050(3) 0.90137(12) 0.0975(10) Uani 0.809(5) 1 d D U P A 1
H71A H 0.518157 0.478573 0.900689 0.117 Uiso 0.809(5) 1 calc R U P A 1
H71B H 0.392247 0.54937 0.936709 0.117 Uiso 0.809(5) 1 calc R U P A 1
C63 C 0.3087(3) 0.8223(3) 0.57891(11) 0.0833(9) Uani 0.744(6) 1 d D U P B 1
H63A H 0.367062 0.844307 0.56157 0.1 Uiso 0.744(6) 1 calc R U P B 1
H63B H 0.232904 0.882686 0.578843 0.1 Uiso 0.744(6) 1 calc R U P B 1
Li6 Li 0.63986(19) 0.78298(19) 0.61038(9) 0.0434(5) Uani 1 1 d . . . . .
Li7 Li 0.66621(19) 0.56373(19) 0.63192(9) 0.0427(5) Uani 1 1 d . . . . .
C41B C 0.8454(8) 0.6386(7) 1.0075(4) 0.097(3) Uani 0.395(3) 1 d D U P C 2
H41A H 0.884268 0.638151 1.037051 0.145 Uiso 0.395(3) 1 calc R U P C 2
H41B H 0.763954 0.665727 1.023466 0.145 Uiso 0.395(3) 1 calc R U P C 2
H41C H 0.877081 0.565965 0.990988 0.145 Uiso 0.395(3) 1 calc R U P C 2
Li2 Li 0.4822(2) 0.93025(18) 0.77648(10) 0.0463(5) Uani 1 1 d . . . . .
Li3 Li 0.5256(2) 0.6033(2) 0.80727(9) 0.0474(5) Uani 1 1 d . . . . .
C40B C 0.9900(3) 0.6684(8) 0.9377(4) 0.097(3) Uani 0.395(3) 1 d D U P C 2
H40A H 1.028406 0.66669 0.96765 0.145 Uiso 0.395(3) 1 calc R U P C 2
H40B H 1.021717 0.596262 0.920472 0.145 Uiso 0.395(3) 1 calc R U P C 2
H40C H 1.001341 0.71521 0.909346 0.145 Uiso 0.395(3) 1 calc R U P C 2
Li8 Li 0.6906(2) 0.84043(18) 0.70239(9) 0.0415(5) Uani 1 1 d . . . . .
Li10 Li 0.8167(2) 0.62962(18) 0.65019(9) 0.0430(5) Uani 1 1 d . . . . .
C64 C 0.3243(3) 0.7307(5) 0.5463(3) 0.119(2) Uani 0.772(10) 1 d D U P B 1
H64A H 0.317821 0.749673 0.507828 0.179 Uiso 0.772(10) 1 calc R U P B 1
H64B H 0.3998 0.67126 0.545886 0.179 Uiso 0.772(10) 1 calc R U P B 1
H64C H 0.265836 0.709584 0.563134 0.179 Uiso 0.772(10) 1 calc R U P B 1
Li4 Li 0.6767(3) 0.8060(2) 0.81726(11) 0.0543(6) Uani 1 1 d . . . . .
C42A C 0.7996(7) 0.8226(3) 0.9911(3) 0.086(2) Uani 0.395(3) 1 d D U P C 2
H42A H 0.834818 0.82513 1.02168 0.13 Uiso 0.395(3) 1 calc R U P C 2
H42B H 0.803815 0.874001 0.963994 0.13 Uiso 0.395(3) 1 calc R U P C 2
H42C H 0.719703 0.840485 1.006247 0.13 Uiso 0.395(3) 1 calc R U P C 2
C62 C 0.1217(2) 0.9132(3) 0.68749(18) 0.0932(13) Uani 0.710(6) 1 d D U P B 1
H62A H 0.05798 0.909952 0.713642 0.14 Uiso 0.710(6) 1 calc R U P B 1
H62B H 0.14583 0.958047 0.704689 0.14 Uiso 0.710(6) 1 calc R U P B 1
H62C H 0.097671 0.943599 0.653098 0.14 Uiso 0.710(6) 1 calc R U P B 1
Li5 Li 0.7044(3) 0.6294(2) 0.83299(11) 0.0557(6) Uani 1 1 d . . . . .
C48 C 0.7126(5) 0.6563(4) 0.43621(18) 0.0852(17) Uani 0.549(6) 1 d D . P D 1
H48A H 0.767635 0.621042 0.401253 0.128 Uiso 0.549(6) 1 calc R U P D 1
H48B H 0.709666 0.725279 0.443097 0.128 Uiso 0.549(6) 1 calc R U P D 1
H48C H 0.637169 0.667384 0.433224 0.128 Uiso 0.549(6) 1 calc R U P D 1
C46 C 0.7430(6) 0.4805(3) 0.4707(2) 0.101(2) Uani 0.549(6) 1 d D . P D 1
H46A H 0.666811 0.498178 0.465635 0.151 Uiso 0.549(6) 1 calc R U P D 1
H46B H 0.759779 0.434729 0.501985 0.151 Uiso 0.549(6) 1 calc R U P D 1
H46C H 0.799333 0.442949 0.436411 0.151 Uiso 0.549(6) 1 calc R U P D 1
C47 C 0.8641(3) 0.5618(6) 0.48970(18) 0.105(3) Uani 0.549(6) 1 d D . P D 1
H47A H 0.917917 0.531589 0.453798 0.157 Uiso 0.549(6) 1 calc R U P D 1
H47B H 0.8859 0.50982 0.518089 0.157 Uiso 0.549(6) 1 calc R U P D 1
H47C H 0.865153 0.626675 0.501196 0.157 Uiso 0.549(6) 1 calc R U P D 1
C46A C 0.8230(5) 0.4739(4) 0.48910(19) 0.0780(19) Uani 0.451(6) 1 d D . P D 2
H46D H 0.776362 0.437579 0.500906 0.117 Uiso 0.451(6) 1 calc R U P D 2
H46E H 0.867489 0.46719 0.517056 0.117 Uiso 0.451(6) 1 calc R U P D 2
H46F H 0.874576 0.441481 0.452918 0.117 Uiso 0.451(6) 1 calc R U P D 2
C47A C 0.8247(5) 0.6476(6) 0.4702(2) 0.086(2) Uani 0.451(6) 1 d D . P D 2
H47D H 0.859097 0.644817 0.50195 0.129 Uiso 0.451(6) 1 calc R U P D 2
H47E H 0.777234 0.72201 0.4635 0.129 Uiso 0.451(6) 1 calc R U P D 2
H47F H 0.884929 0.612479 0.436711 0.129 Uiso 0.451(6) 1 calc R U P D 2
C48A C 0.6865(5) 0.6072(7) 0.4368(2) 0.087(2) Uani 0.451(6) 1 d D . P D 2
H48D H 0.639736 0.683891 0.435027 0.131 Uiso 0.451(6) 1 calc R U P D 2
H48E H 0.637663 0.572298 0.443649 0.131 Uiso 0.451(6) 1 calc R U P D 2
H48F H 0.742024 0.577777 0.4013 0.131 Uiso 0.451(6) 1 calc R U P D 2
C35 C 0.9251(3) 0.3805(5) 0.8881(4) 0.0692(17) Uani 0.461(3) 1 d D U P E 1
H35A H 0.967927 0.340183 0.915931 0.104 Uiso 0.461(3) 1 calc R U P E 1
H35B H 0.970915 0.351011 0.850416 0.104 Uiso 0.461(3) 1 calc R U P E 1
H35C H 0.907552 0.455339 0.892443 0.104 Uiso 0.461(3) 1 calc R U P E 1
C36 C 0.7449(6) 0.4185(5) 0.95622(14) 0.092(2) Uani 0.461(3) 1 d D U P E 1
H36A H 0.78816 0.376054 0.983448 0.138 Uiso 0.461(3) 1 calc R U P E 1
H36B H 0.730841 0.492323 0.960752 0.138 Uiso 0.461(3) 1 calc R U P E 1
H36C H 0.672131 0.416579 0.962428 0.138 Uiso 0.461(3) 1 calc R U P E 1
C34 C 0.8537(6) 0.2527(2) 0.8850(3) 0.0885(17) Uani 0.461(3) 1 d D U P E 1
H34A H 0.894691 0.212386 0.913394 0.133 Uiso 0.461(3) 1 calc R U P E 1
H34B H 0.787693 0.240734 0.886279 0.133 Uiso 0.461(3) 1 calc R U P E 1
H34C H 0.904432 0.228964 0.847851 0.133 Uiso 0.461(3) 1 calc R U P E 1
C34A C 0.7796(11) 0.2838(8) 0.9146(6) 0.098(2) Uani 0.305(3) 1 d D U P E 2
H34D H 0.821024 0.243379 0.94286 0.148 Uiso 0.305(3) 1 calc R U P E 2
H34E H 0.697608 0.315892 0.930369 0.148 Uiso 0.305(3) 1 calc R U P E 2
H34F H 0.798848 0.235894 0.881958 0.148 Uiso 0.305(3) 1 calc R U P E 2
C36A C 0.7630(8) 0.4499(5) 0.9491(2) 0.0596(16) Uani 0.305(3) 1 d D U P E 2
H36D H 0.80045 0.4141 0.979397 0.089 Uiso 0.305(3) 1 calc R U P E 2
H36E H 0.775285 0.512233 0.9404 0.089 Uiso 0.305(3) 1 calc R U P E 2
H36F H 0.681199 0.472701 0.960777 0.089 Uiso 0.305(3) 1 calc R U P E 2
C35A C 0.9406(3) 0.3433(10) 0.8824(6) 0.092(4) Uani 0.305(3) 1 d D U P E 2
H35D H 0.976681 0.302716 0.912165 0.138 Uiso 0.305(3) 1 calc R U P E 2
H35E H 0.977424 0.300004 0.846846 0.138 Uiso 0.305(3) 1 calc R U P E 2
H35F H 0.9487 0.408585 0.879144 0.138 Uiso 0.305(3) 1 calc R U P E 2
C61A C 0.2073(6) 0.8809(6) 0.6613(4) 0.106(3) Uani 0.246(6) 1 d D U P B 2
H61C H 0.149633 0.892874 0.639362 0.127 Uiso 0.246(6) 1 calc R U P B 2
H61D H 0.209327 0.948495 0.667552 0.127 Uiso 0.246(6) 1 calc R U P B 2
C62A C 0.1891(14) 0.8324(12) 0.7136(5) 0.160(6) Uani 0.290(6) 1 d D U P B 2
H62D H 0.115134 0.880358 0.73715 0.24 Uiso 0.290(6) 1 calc R U P B 2
H62E H 0.190519 0.764605 0.705426 0.24 Uiso 0.290(6) 1 calc R U P B 2
H62F H 0.249491 0.819553 0.733274 0.24 Uiso 0.290(6) 1 calc R U P B 2
C63A C 0.3191(7) 0.7429(6) 0.5866(3) 0.082(2) Uani 0.256(6) 1 d D U P B 2
H63C H 0.249088 0.734674 0.592282 0.098 Uiso 0.256(6) 1 calc R U P B 2
H63D H 0.385301 0.671051 0.580103 0.098 Uiso 0.256(6) 1 calc R U P B 2
C64A C 0.3257(14) 0.8041(19) 0.5379(7) 0.121(6) Uani 0.228(10) 1 d D U P B 2
H64D H 0.326405 0.767029 0.504713 0.181 Uiso 0.228(10) 1 calc R U P B 2
H64E H 0.259503 0.874862 0.544138 0.181 Uiso 0.228(10) 1 calc R U P B 2
H64F H 0.395467 0.811355 0.531981 0.181 Uiso 0.228(10) 1 calc R U P B 2
C56 C 0.88225(11) 0.38262(10) 0.65614(5) 0.0403(3) Uani 1 1 d . . . . .
C42 C 0.8560(8) 0.8189(3) 0.9734(4) 0.1072(19) Uani 0.509(3) 1 d D U P C 1
H42D H 0.89487 0.814652 1.003522 0.161 Uiso 0.509(3) 1 calc R U P C 1
H42E H 0.892742 0.838898 0.939324 0.161 Uiso 0.509(3) 1 calc R U P C 1
H42F H 0.776056 0.872625 0.984453 0.161 Uiso 0.509(3) 1 calc R U P C 1
C41 C 0.8058(6) 0.6770(6) 1.0148(2) 0.0929(16) Uani 0.509(3) 1 d D U P C 1
H41D H 0.842637 0.674801 1.045503 0.139 Uiso 0.509(3) 1 calc R U P C 1
H41E H 0.724985 0.728567 1.025238 0.139 Uiso 0.509(3) 1 calc R U P C 1
H41F H 0.813563 0.606274 1.007235 0.139 Uiso 0.509(3) 1 calc R U P C 1
C40 C 0.9856(3) 0.6226(4) 0.9454(3) 0.0791(13) Uani 0.509(3) 1 d D U P C 1
H40D H 1.025942 0.619204 0.974805 0.119 Uiso 0.509(3) 1 calc R U P C 1
H40E H 0.986172 0.55404 0.940575 0.119 Uiso 0.509(3) 1 calc R U P C 1
H40F H 1.02347 0.638194 0.910189 0.119 Uiso 0.509(3) 1 calc R U P C 1
C42B C 0.9201(19) 0.7817(17) 0.9465(9) 0.080(4) Uani 0.096(3) 1 d D U P C 3
H42G H 0.959373 0.782131 0.975674 0.121 Uiso 0.096(3) 1 calc R U P C 3
H42H H 0.975277 0.754274 0.910725 0.121 Uiso 0.096(3) 1 calc R U P C 3
H42I H 0.862379 0.854456 0.943033 0.121 Uiso 0.096(3) 1 calc R U P C 3
C41A C 0.7765(15) 0.747(3) 1.0183(5) 0.088(4) Uani 0.096(3) 1 d D U P C 3
H41G H 0.815345 0.744862 1.048057 0.131 Uiso 0.096(3) 1 calc R U P C 3
H41H H 0.717133 0.819456 1.016594 0.131 Uiso 0.096(3) 1 calc R U P C 3
H41I H 0.74196 0.698879 1.026056 0.131 Uiso 0.096(3) 1 calc R U P C 3
C40A C 0.954(2) 0.5971(9) 0.9663(12) 0.080(4) Uani 0.096(3) 1 d D U P C 3
H40G H 0.991982 0.596532 0.996476 0.12 Uiso 0.096(3) 1 calc R U P C 3
H40H H 0.919343 0.549734 0.974415 0.12 Uiso 0.096(3) 1 calc R U P C 3
H40I H 1.010785 0.572301 0.930812 0.12 Uiso 0.096(3) 1 calc R U P C 3
C35B C 0.9176(10) 0.2719(8) 0.8659(4) 0.098(2) Uani 0.233(3) 1 d D U P E 3
H35G H 0.960963 0.228892 0.89301 0.148 Uiso 0.233(3) 1 calc R U P E 3
H35H H 0.892195 0.22999 0.847187 0.148 Uiso 0.233(3) 1 calc R U P E 3
H35I H 0.966039 0.292851 0.838074 0.148 Uiso 0.233(3) 1 calc R U P E 3
C34B C 0.7366(7) 0.3264(8) 0.9296(4) 0.0682(15) Uani 0.233(3) 1 d D U P E 3
H34G H 0.771934 0.284003 0.959062 0.102 Uiso 0.233(3) 1 calc R U P E 3
H34H H 0.662037 0.385011 0.946505 0.102 Uiso 0.233(3) 1 calc R U P E 3
H34I H 0.727109 0.281219 0.904069 0.102 Uiso 0.233(3) 1 calc R U P E 3
C36B C 0.8148(11) 0.4481(7) 0.9394(4) 0.085(2) Uani 0.233(3) 1 d D U P E 3
H36G H 0.856043 0.406617 0.967472 0.128 Uiso 0.233(3) 1 calc R U P E 3
H36H H 0.852835 0.488263 0.920049 0.128 Uiso 0.233(3) 1 calc R U P E 3
H36I H 0.736561 0.497706 0.957832 0.128 Uiso 0.233(3) 1 calc R U P E 3
C72A C 0.4138(4) 0.4154(3) 0.90090(16) 0.1354(18) Uani 0.809(5) 1 d D U P A 1
H72A H 0.434595 0.374264 0.933386 0.203 Uiso 0.809(5) 1 calc R U P A 1
H72B H 0.332627 0.440911 0.90253 0.203 Uiso 0.809(5) 1 calc R U P A 1
H72C H 0.458647 0.370053 0.866479 0.203 Uiso 0.809(5) 1 calc R U P A 1
C72 C 0.4390(16) 0.4636(14) 0.9300(5) 0.115(5) Uani 0.191(5) 1 d D U P A 2
H72D H 0.468398 0.390553 0.941823 0.172 Uiso 0.191(5) 1 calc R U P A 2
H72E H 0.481191 0.497317 0.941176 0.172 Uiso 0.191(5) 1 calc R U P A 2
H72F H 0.358128 0.504207 0.947778 0.172 Uiso 0.191(5) 1 calc R U P A 2
C69A C 0.2990(6) 0.6037(5) 0.8408(6) 0.091(3) Uani 0.191(5) 1 d D U P A 2
H69C H 0.307053 0.556326 0.809717 0.11 Uiso 0.191(5) 1 calc R U P A 2
H69D H 0.24461 0.599465 0.873623 0.11 Uiso 0.191(5) 1 calc R U P A 2
C71 C 0.4526(10) 0.4618(4) 0.8702(5) 0.084(3) Uani 0.191(5) 1 d D U P A 2
H71C H 0.410429 0.427675 0.858367 0.101 Uiso 0.191(5) 1 calc R U P A 2
H71D H 0.533988 0.420756 0.851738 0.101 Uiso 0.191(5) 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 C19 1.9480(12) . ?
Ni1 C13 1.9464(12) . ?
Ni1 C7 1.9407(12) . ?
Ni1 C1 1.9842(12) . ?
Ni1 Li1 2.716(2) . ?
Ni1 Li9 2.614(2) . ?
Ni1 Li2 2.709(2) . ?
Ni1 Li3 2.660(2) . ?
Ni1 Li8 2.649(2) . ?
Ni1 Li10 3.108(2) . ?
Ni1 Li4 3.068(3) . ?
Ni1 Li5 3.074(3) . ?
O2 C65 1.419(2) . ?
O2 C67 1.435(2) . ?
O2 Li2 2.039(3) . ?
O1 Li1 1.960(2) . ?
O1 C61 1.444(2) . ?
O1 C63 1.445(2) . ?
O1 C61A 1.442(3) . ?
O1 C63A 1.446(3) . ?
C19 C20 1.2346(18) . ?
C19 Li9 2.305(3) . ?
C19 Li8 2.293(3) . ?
C19 Li10 2.173(2) . ?
C19 Li4 2.430(3) . ?
C19 Li5 2.401(3) . ?
O3 C69 1.440(2) . ?
O3 C71A 1.451(2) . ?
O3 Li3 1.985(3) . ?
O3 C69A 1.446(3) . ?
O3 C71 1.449(3) . ?
C13 C14 1.2341(18) . ?
C13 Li1 2.274(3) . ?
C13 Li9 2.329(3) . ?
C13 Li7 2.217(3) . ?
C13 Li3 2.232(2) . ?
C7 C8 1.2339(18) . ?
C7 Li1 2.268(3) . ?
C7 Li6 2.218(3) . ?
C7 Li2 2.213(3) . ?
C7 Li8 2.267(3) . ?
C20 C21 1.4955(18) . ?
C20 Li10 2.371(3) . ?
C20 Li4 2.718(3) . ?
C20 Li5 2.716(3) . ?
C1 C2 1.2218(18) . ?
C1 Li2 2.320(3) . ?
C1 Li3 2.320(3) . ?
C1 Li4 2.477(3) . ?
C1 Li5 2.533(3) . ?
C44 C43 1.2154(19) . ?
C44 C45 1.4818(18) . ?
C44 Li6 2.649(3) . ?
C44 Li7 2.536(2) . ?
C49 C50 1.2105(19) . ?
C49 Li6 2.079(3) . ?
C49 Li8 2.275(3) . ?
C49 Li10 2.135(3) . ?
C50 C51 1.475(2) . ?
C26 C25 1.210(2) . ?
C26 C27 1.4830(19) . ?
C26 Li4 2.641(3) . ?
C55 Li9 2.252(2) . ?
C55 Li7 2.084(3) . ?
C55 Li10 2.130(3) . ?
C55 C56 1.2144(19) . ?
C14 C15 1.4887(18) . ?
C14 Li1 2.757(3) . ?
C14 Li7 2.357(3) . ?
C14 Li3 2.780(3) . ?
C43 Li1 2.169(3) . ?
C43 Li6 2.095(3) . ?
C43 Li7 2.114(3) . ?
C8 C9 1.4913(19) . ?
C8 Li6 2.338(3) . ?
C8 Li2 2.656(3) . ?
C8 Li8 2.708(3) . ?
C32 C31 1.214(2) . ?
C32 C33 1.4915(19) . ?
C32 Li5 2.591(3) . ?
C2 C3 1.4970(17) . ?
C2 Li4 2.717(3) . ?
C21 C23 1.529(2) . ?
C21 C22 1.534(2) . ?
C21 C24 1.532(2) . ?
C31 Li9 2.158(3) . ?
C31 Li3 2.241(3) . ?
C31 Li5 2.163(3) . ?
C25 Li2 2.203(3) . ?
C25 Li8 2.156(3) . ?
C25 Li4 2.129(3) . ?
C27 C30 1.535(2) . ?
C27 C28 1.519(2) . ?
C27 C29 1.515(3) . ?
C45 C48 1.498(4) . ?
C45 C46 1.604(5) . ?
C45 C47 1.479(5) . ?
C45 C46A 1.479(5) . ?
C45 C47A 1.595(5) . ?
C45 C48A 1.505(5) . ?
C33 C35 1.544(2) . ?
C33 C36 1.537(2) . ?
C33 C34 1.540(2) . ?
C33 C34A 1.542(2) . ?
C33 C36A 1.541(2) . ?
C33 C35A 1.541(2) . ?
C33 C35B 1.540(2) . ?
C33 C34B 1.544(2) . ?
C33 C36B 1.539(2) . ?
C37 C38 1.208(2) . ?
C37 Li4 2.120(3) . ?
C37 Li5 2.121(3) . ?
C9 C12 1.528(2) . ?
C9 C10 1.514(2) . ?
C9 C11 1.541(3) . ?
C57 C58 1.534(2) . ?
C57 C59 1.535(3) . ?
C57 C60 1.515(2) . ?
C57 C56 1.4851(19) . ?
C3 C5 1.527(3) . ?
C3 C6 1.534(2) . ?
C3 C4 1.528(3) . ?
C15 C18 1.529(2) . ?
C15 C17 1.535(2) . ?
C15 C16 1.530(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C38 C39 1.489(2) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C51 C53 1.532(3) . ?
C51 C52 1.533(3) . ?
C51 C54 1.530(3) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C39 C41B 1.532(2) . ?
C39 C40B 1.529(2) . ?
C39 C42A 1.531(2) . ?
C39 C42 1.531(2) . ?
C39 C41 1.533(2) . ?
C39 C40 1.529(2) . ?
C39 C42B 1.532(2) . ?
C39 C41A 1.531(2) . ?
C39 C40A 1.531(2) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C66 C65 1.468(3) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C67 C68 1.497(4) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C70 H70D 0.98 . ?
C70 H70E 0.98 . ?
C70 H70F 0.98 . ?
C70 C69 1.437(3) . ?
C70 C69A 1.438(4) . ?
Li1 Li6 2.687(3) . ?
Li1 Li7 2.709(3) . ?
Li9 Li7 2.740(3) . ?
Li9 Li3 2.709(3) . ?
Li9 Li10 2.879(3) . ?
Li9 Li5 2.815(3) . ?
Li9 C56 2.577(3) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C61 C62 1.458(3) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C71A H71A 0.99 . ?
C71A H71B 0.99 . ?
C71A C72A 1.440(3) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C63 C64 1.459(3) . ?
Li6 Li7 2.999(3) . ?
Li6 Li8 2.746(3) . ?
Li6 Li10 2.730(3) . ?
Li7 Li10 2.724(3) . ?
C41B H41A 0.98 . ?
C41B H41B 0.98 . ?
C41B H41C 0.98 . ?
Li2 Li8 2.757(3) . ?
Li2 Li4 2.786(4) . ?
Li3 Li5 2.813(4) . ?
C40B H40A 0.98 . ?
C40B H40B 0.98 . ?
C40B H40C 0.98 . ?
Li8 Li10 2.857(3) . ?
Li8 Li4 2.819(3) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
Li4 Li5 2.383(4) . ?
C42A H42A 0.98 . ?
C42A H42B 0.98 . ?
C42A H42C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C46A H46D 0.98 . ?
C46A H46E 0.98 . ?
C46A H46F 0.98 . ?
C47A H47D 0.98 . ?
C47A H47E 0.98 . ?
C47A H47F 0.98 . ?
C48A H48D 0.98 . ?
C48A H48E 0.98 . ?
C48A H48F 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?
C35A H35D 0.98 . ?
C35A H35E 0.98 . ?
C35A H35F 0.98 . ?
C61A H61C 0.99 . ?
C61A H61D 0.99 . ?
C61A C62A 1.458(3) . ?
C62A H62D 0.98 . ?
C62A H62E 0.98 . ?
C62A H62F 0.98 . ?
C63A H63C 0.99 . ?
C63A H63D 0.99 . ?
C63A C64A 1.459(3) . ?
C64A H64D 0.98 . ?
C64A H64E 0.98 . ?
C64A H64F 0.98 . ?
C42 H42D 0.98 . ?
C42 H42E 0.98 . ?
C42 H42F 0.98 . ?
C41 H41D 0.98 . ?
C41 H41E 0.98 . ?
C41 H41F 0.98 . ?
C40 H40D 0.98 . ?
C40 H40E 0.98 . ?
C40 H40F 0.98 . ?
C42B H42G 0.98 . ?
C42B H42H 0.98 . ?
C42B H42I 0.98 . ?
C41A H41G 0.98 . ?
C41A H41H 0.98 . ?
C41A H41I 0.98 . ?
C40A H40G 0.98 . ?
C40A H40H 0.98 . ?
C40A H40I 0.98 . ?
C35B H35G 0.98 . ?
C35B H35H 0.98 . ?
C35B H35I 0.98 . ?
C34B H34G 0.98 . ?
C34B H34H 0.98 . ?
C34B H34I 0.98 . ?
C36B H36G 0.98 . ?
C36B H36H 0.98 . ?
C36B H36I 0.98 . ?
C72A H72A 0.98 . ?
C72A H72B 0.98 . ?
C72A H72C 0.98 . ?
C72 H72D 0.98 . ?
C72 H72E 0.98 . ?
C72 H72F 0.98 . ?
C72 C71 1.438(3) . ?
C69A H69C 0.99 . ?
C69A H69D 0.99 . ?
C71 H71C 0.99 . ?
C71 H71D 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
C19 Ni1 C1 98.74(5) . . ?
C19 Ni1 Li1 136.98(6) . . ?
C19 Ni1 Li9 58.54(6) . . ?
C19 Ni1 Li2 102.73(6) . . ?
C19 Ni1 Li3 103.17(6) . . ?
C19 Ni1 Li8 57.44(6) . . ?
C19 Ni1 Li10 43.84(5) . . ?
C19 Ni1 Li4 52.33(6) . . ?
C19 Ni1 Li5 51.36(7) . . ?
C13 Ni1 C19 116.49(5) . . ?
C13 Ni1 C1 109.03(5) . . ?
C13 Ni1 Li1 55.46(6) . . ?
C13 Ni1 Li9 59.28(6) . . ?
C13 Ni1 Li2 140.37(7) . . ?
C13 Ni1 Li3 55.40(6) . . ?
C13 Ni1 Li8 146.23(6) . . ?
C13 Ni1 Li10 93.08(5) . . ?
C13 Ni1 Li4 148.71(6) . . ?
C13 Ni1 Li5 103.36(6) . . ?
C7 Ni1 C19 113.05(5) . . ?
C7 Ni1 C13 110.76(5) . . ?
C7 Ni1 C1 107.72(5) . . ?
C7 Ni1 Li1 55.30(6) . . ?
C7 Ni1 Li9 146.25(6) . . ?
C7 Ni1 Li2 53.83(6) . . ?
C7 Ni1 Li3 143.02(7) . . ?
C7 Ni1 Li8 56.71(6) . . ?
C7 Ni1 Li10 91.09(6) . . ?
C7 Ni1 Li4 99.97(6) . . ?
C7 Ni1 Li5 145.62(6) . . ?
C1 Ni1 Li1 124.20(6) . . ?
C1 Ni1 Li9 105.94(6) . . ?
C1 Ni1 Li2 56.76(6) . . ?
C1 Ni1 Li3 57.77(7) . . ?
C1 Ni1 Li8 104.74(6) . . ?
C1 Ni1 Li10 142.57(6) . . ?
C1 Ni1 Li4 53.64(7) . . ?
C1 Ni1 Li5 55.15(7) . . ?
Li1 Ni1 Li10 93.17(6) . . ?
Li1 Ni1 Li4 154.79(7) . . ?
Li1 Ni1 Li5 158.57(7) . . ?
Li9 Ni1 Li1 106.19(7) . . ?
Li9 Ni1 Li2 154.46(7) . . ?
Li9 Ni1 Li3 61.80(8) . . ?
Li9 Ni1 Li8 111.65(7) . . ?
Li9 Ni1 Li10 59.67(7) . . ?
Li9 Ni1 Li4 97.72(7) . . ?
Li9 Ni1 Li5 58.67(7) . . ?
Li2 Ni1 Li1 99.32(7) . . ?
Li2 Ni1 Li10 120.75(7) . . ?
Li2 Ni1 Li4 57.25(7) . . ?
Li2 Ni1 Li5 96.42(7) . . ?
Li3 Ni1 Li1 102.06(7) . . ?
Li3 Ni1 Li2 111.96(8) . . ?
Li3 Ni1 Li10 121.47(7) . . ?
Li3 Ni1 Li4 96.12(7) . . ?
Li3 Ni1 Li5 58.24(8) . . ?
Li8 Ni1 Li1 104.06(7) . . ?
Li8 Ni1 Li2 61.92(7) . . ?
Li8 Ni1 Li3 153.82(7) . . ?
Li8 Ni1 Li10 58.85(6) . . ?
Li8 Ni1 Li4 58.53(7) . . ?
Li8 Ni1 Li5 96.14(7) . . ?
Li4 Ni1 Li10 92.06(7) . . ?
Li4 Ni1 Li5 45.66(7) . . ?
Li5 Ni1 Li10 91.17(7) . . ?
C65 O2 C67 112.76(15) . . ?
C65 O2 Li2 124.10(14) . . ?
C67 O2 Li2 120.63(13) . . ?
C61 O1 Li1 123.40(17) . . ?
C61 O1 C63 116.7(2) . . ?
C63 O1 Li1 119.78(15) . . ?
C61A O1 Li1 130.8(6) . . ?
C61A O1 C63A 113.8(7) . . ?
C63A O1 Li1 115.4(3) . . ?
Ni1 C19 Li9 75.33(7) . . ?
Ni1 C19 Li8 76.83(7) . . ?
Ni1 C19 Li10 97.77(8) . . ?
Ni1 C19 Li4 88.28(8) . . ?
Ni1 C19 Li5 89.31(9) . . ?
C20 C19 Ni1 177.46(10) . . ?
C20 C19 Li9 107.14(11) . . ?
C20 C19 Li8 101.18(11) . . ?
C20 C19 Li10 83.35(10) . . ?
C20 C19 Li4 89.62(11) . . ?
C20 C19 Li5 90.84(11) . . ?
Li9 C19 Li4 129.91(10) . . ?
Li9 C19 Li5 73.45(9) . . ?
Li8 C19 Li9 142.53(10) . . ?
Li8 C19 Li4 73.22(9) . . ?
Li8 C19 Li5 130.72(10) . . ?
Li10 C19 Li9 79.97(9) . . ?
Li10 C19 Li8 79.48(9) . . ?
Li10 C19 Li4 149.89(11) . . ?
Li10 C19 Li5 149.76(10) . . ?
Li5 C19 Li4 59.11(9) . . ?
C69 O3 C71A 107.9(2) . . ?
C69 O3 Li3 128.71(16) . . ?
C71A O3 Li3 118.97(16) . . ?
C69A O3 Li3 121.6(5) . . ?
C69A O3 C71 109.2(6) . . ?
C71 O3 Li3 113.4(5) . . ?
Ni1 C13 Li1 79.70(7) . . ?
Ni1 C13 Li9 74.79(7) . . ?
Ni1 C13 Li7 97.77(8) . . ?
Ni1 C13 Li3 78.74(8) . . ?
C14 C13 Ni1 178.37(11) . . ?
C14 C13 Li1 99.30(11) . . ?
C14 C13 Li9 105.23(11) . . ?
C14 C13 Li7 80.70(10) . . ?
C14 C13 Li3 102.85(11) . . ?
Li1 C13 Li9 135.66(10) . . ?
Li7 C13 Li1 74.20(9) . . ?
Li7 C13 Li9 74.08(9) . . ?
Li7 C13 Li3 146.46(11) . . ?
Li3 C13 Li1 136.12(10) . . ?
Li3 C13 Li9 72.83(9) . . ?
Ni1 C7 Li1 79.98(7) . . ?
Ni1 C7 Li6 99.67(8) . . ?
Ni1 C7 Li2 81.11(7) . . ?
Ni1 C7 Li8 77.61(7) . . ?
C8 C7 Ni1 174.41(11) . . ?
C8 C7 Li1 105.06(11) . . ?
C8 C7 Li6 79.73(10) . . ?
C8 C7 Li2 96.65(11) . . ?
C8 C7 Li8 96.89(11) . . ?
Li6 C7 Li1 73.57(9) . . ?
Li6 C7 Li8 75.48(9) . . ?
Li2 C7 Li1 134.68(11) . . ?
Li2 C7 Li6 150.52(11) . . ?
Li2 C7 Li8 75.94(9) . . ?
Li8 C7 Li1 137.74(10) . . ?
C19 C20 C21 176.57(13) . . ?
C19 C20 Li10 65.51(9) . . ?
C19 C20 Li4 63.37(9) . . ?
C19 C20 Li5 62.13(9) . . ?
C21 C20 Li10 111.24(10) . . ?
C21 C20 Li4 118.90(10) . . ?
C21 C20 Li5 121.23(10) . . ?
Li10 C20 Li4 121.55(9) . . ?
Li10 C20 Li5 120.30(9) . . ?
Li5 C20 Li4 52.02(9) . . ?
Ni1 C1 Li2 77.57(7) . . ?
Ni1 C1 Li3 75.89(7) . . ?
Ni1 C1 Li4 86.17(8) . . ?
Ni1 C1 Li5 84.84(7) . . ?
C2 C1 Ni1 173.65(12) . . ?
C2 C1 Li2 101.93(11) . . ?
C2 C1 Li3 106.56(11) . . ?
C2 C1 Li4 87.68(12) . . ?
C2 C1 Li5 90.43(11) . . ?
Li2 C1 Li4 70.92(9) . . ?
Li2 C1 Li5 125.67(10) . . ?
Li3 C1 Li2 147.08(10) . . ?
Li3 C1 Li4 125.75(10) . . ?
Li3 C1 Li5 70.71(9) . . ?
Li4 C1 Li5 56.80(9) . . ?
C43 C44 C45 176.52(14) . . ?
C43 C44 Li6 50.39(9) . . ?
C43 C44 Li7 56.10(9) . . ?
C45 C44 Li6 131.80(11) . . ?
C45 C44 Li7 126.44(11) . . ?
Li7 C44 Li6 70.65(8) . . ?
C50 C49 Li6 129.16(13) . . ?
C50 C49 Li8 103.19(12) . . ?
C50 C49 Li10 150.10(14) . . ?
Li6 C49 Li8 78.05(9) . . ?
Li6 C49 Li10 80.74(10) . . ?
Li10 C49 Li8 80.66(9) . . ?
C49 C50 C51 175.77(16) . . ?
C25 C26 C27 175.33(14) . . ?
C25 C26 Li4 52.33(10) . . ?
C27 C26 Li4 132.27(11) . . ?
Li7 C55 Li9 78.28(9) . . ?
Li7 C55 Li10 80.55(10) . . ?
Li10 C55 Li9 82.08(9) . . ?
C56 C55 Li9 90.99(11) . . ?
C56 C55 Li7 132.25(13) . . ?
C56 C55 Li10 144.43(13) . . ?
C13 C14 C15 178.33(14) . . ?
C13 C14 Li1 54.49(9) . . ?
C13 C14 Li7 68.18(10) . . ?
C13 C14 Li3 51.51(9) . . ?
C15 C14 Li1 127.17(10) . . ?
C15 C14 Li7 112.16(11) . . ?
C15 C14 Li3 127.28(10) . . ?
Li1 C14 Li3 98.02(8) . . ?
Li7 C14 Li1 63.42(8) . . ?
Li7 C14 Li3 111.78(9) . . ?
C44 C43 Li1 173.80(13) . . ?
C44 C43 Li6 103.06(12) . . ?
C44 C43 Li7 95.40(11) . . ?
Li6 C43 Li1 78.09(10) . . ?
Li6 C43 Li7 90.89(10) . . ?
Li7 C43 Li1 78.46(10) . . ?
C7 C8 C9 178.52(14) . . ?
C7 C8 Li6 68.99(10) . . ?
C7 C8 Li2 55.87(9) . . ?
C7 C8 Li8 56.21(9) . . ?
C9 C8 Li6 112.11(11) . . ?
C9 C8 Li2 122.69(11) . . ?
C9 C8 Li8 123.14(11) . . ?
Li6 C8 Li2 118.08(9) . . ?
Li6 C8 Li8 65.45(8) . . ?
Li2 C8 Li8 61.85(8) . . ?
C31 C32 C33 177.68(16) . . ?
C31 C32 Li5 56.10(10) . . ?
C33 C32 Li5 125.88(11) . . ?
C1 C2 C3 178.22(15) . . ?
C1 C2 Li4 65.61(10) . . ?
C3 C2 Li4 115.86(12) . . ?
C20 C21 C23 110.08(13) . . ?
C20 C21 C22 108.87(11) . . ?
C20 C21 C24 109.32(12) . . ?
C23 C21 C22 109.55(13) . . ?
C23 C21 C24 109.13(13) . . ?
C24 C21 C22 109.88(15) . . ?
C32 C31 Li9 139.46(14) . . ?
C32 C31 Li3 143.70(14) . . ?
C32 C31 Li5 96.14(12) . . ?
Li9 C31 Li3 75.98(9) . . ?
Li9 C31 Li5 81.29(10) . . ?
Li5 C31 Li3 79.38(11) . . ?
C26 C25 Li2 141.88(14) . . ?
C26 C25 Li8 139.65(14) . . ?
C26 C25 Li4 100.94(12) . . ?
Li8 C25 Li2 78.47(10) . . ?
Li4 C25 Li2 80.02(11) . . ?
Li4 C25 Li8 82.26(10) . . ?
C26 C27 C30 107.62(14) . . ?
C26 C27 C28 109.55(13) . . ?
C26 C27 C29 110.31(13) . . ?
C28 C27 C30 109.66(16) . . ?
C29 C27 C30 109.01(18) . . ?
C29 C27 C28 110.64(18) . . ?
C44 C45 C48 109.7(2) . . ?
C44 C45 C46 106.5(2) . . ?
C44 C45 C47A 107.8(2) . . ?
C44 C45 C48A 108.5(2) . . ?
C48 C45 C46 105.8(3) . . ?
C47 C45 C44 111.27(19) . . ?
C47 C45 C48 113.6(3) . . ?
C47 C45 C46 109.6(4) . . ?
C46A C45 C44 111.6(2) . . ?
C46A C45 C47A 108.6(4) . . ?
C46A C45 C48A 113.5(4) . . ?
C48A C45 C47A 106.7(4) . . ?
C32 C33 C35 107.9(3) . . ?
C32 C33 C36 111.5(3) . . ?
C32 C33 C34 109.9(2) . . ?
C32 C33 C34A 110.0(4) . . ?
C32 C33 C36A 104.9(3) . . ?
C32 C33 C35A 113.5(5) . . ?
C32 C33 C35B 107.1(4) . . ?
C32 C33 C34B 104.2(4) . . ?
C32 C33 C36B 110.1(4) . . ?
C36 C33 C35 107.7(5) . . ?
C36 C33 C34 115.7(4) . . ?
C34 C33 C35 103.7(4) . . ?
C36A C33 C34A 104.0(6) . . ?
C36A C33 C35A 104.4(6) . . ?
C35A C33 C34A 118.5(6) . . ?
C35B C33 C34B 102.5(7) . . ?
C36B C33 C35B 125.7(8) . . ?
C36B C33 C34B 105.1(6) . . ?
C38 C37 Li4 143.86(16) . . ?
C38 C37 Li5 147.75(16) . . ?
Li4 C37 Li5 68.38(11) . . ?
C8 C9 C12 109.57(13) . . ?
C8 C9 C10 109.62(14) . . ?
C8 C9 C11 108.93(13) . . ?
C12 C9 C11 107.89(15) . . ?
C10 C9 C12 111.41(17) . . ?
C10 C9 C11 109.38(18) . . ?
C58 C57 C59 107.78(17) . . ?
C60 C57 C58 110.37(16) . . ?
C60 C57 C59 110.53(16) . . ?
C56 C57 C58 109.63(13) . . ?
C56 C57 C59 108.90(13) . . ?
C56 C57 C60 109.59(14) . . ?
C2 C3 C5 109.75(13) . . ?
C2 C3 C6 109.48(13) . . ?
C2 C3 C4 109.83(14) . . ?
C5 C3 C6 108.52(15) . . ?
C5 C3 C4 109.64(16) . . ?
C4 C3 C6 109.61(16) . . ?
C14 C15 C18 109.09(13) . . ?
C14 C15 C17 109.50(13) . . ?
C14 C15 C16 110.64(13) . . ?
C18 C15 C17 108.96(16) . . ?
C18 C15 C16 109.64(16) . . ?
C16 C15 C17 108.98(16) . . ?
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 . . ?
C37 C38 C39 179.02(18) . . ?
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 . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C50 C51 C53 109.24(16) . . ?
C50 C51 C52 107.88(15) . . ?
C50 C51 C54 109.60(17) . . ?
C53 C51 C52 108.40(19) . . ?
C54 C51 C53 110.9(2) . . ?
C54 C51 C52 110.7(2) . . ?
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 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C38 C39 C41B 110.8(5) . . ?
C38 C39 C40B 109.3(4) . . ?
C38 C39 C42A 106.3(3) . . ?
C38 C39 C42 111.5(3) . . ?
C38 C39 C41 107.9(3) . . ?
C38 C39 C40 107.7(3) . . ?
C38 C39 C42B 107.1(8) . . ?
C38 C39 C41A 109.9(9) . . ?
C38 C39 C40A 110.3(10) . . ?
C40B C39 C41B 109.3(5) . . ?
C40B C39 C42A 116.3(5) . . ?
C42A C39 C41B 104.7(5) . . ?
C42 C39 C41 110.6(5) . . ?
C40 C39 C42 112.0(4) . . ?
C40 C39 C41 106.8(4) . . ?
C41A C39 C42B 112.8(15) . . ?
C40A C39 C42B 108.6(15) . . ?
C40A C39 C41A 108.1(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C65 C66 109.33(17) . . ?
O2 C65 H65A 109.8 . . ?
O2 C65 H65B 109.8 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C67 H67A 108.7 . . ?
O2 C67 H67B 108.7 . . ?
O2 C67 C68 114.2(2) . . ?
H67A C67 H67B 107.6 . . ?
C68 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
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 . . ?
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 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H70D C70 H70E 109.5 . . ?
H70D C70 H70F 109.5 . . ?
H70E C70 H70F 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
C69A C70 H70D 109.5 . . ?
C69A C70 H70E 109.5 . . ?
C69A C70 H70F 109.5 . . ?
Ni1 Li1 C14 71.05(6) . . ?
O1 Li1 Ni1 149.05(11) . . ?
O1 Li1 C13 130.37(12) . . ?
O1 Li1 C7 124.45(12) . . ?
O1 Li1 C14 109.67(11) . . ?
O1 Li1 C43 104.17(11) . . ?
O1 Li1 Li6 128.38(12) . . ?
O1 Li1 Li7 135.05(12) . . ?
C13 Li1 Ni1 44.84(5) . . ?
C13 Li1 C14 26.22(5) . . ?
C13 Li1 Li6 100.60(10) . . ?
C13 Li1 Li7 51.94(7) . . ?
C7 Li1 Ni1 44.72(5) . . ?
C7 Li1 C13 89.55(9) . . ?
C7 Li1 C14 115.77(9) . . ?
C7 Li1 Li6 52.37(7) . . ?
C7 Li1 Li7 98.90(10) . . ?
C43 Li1 Ni1 106.59(9) . . ?
C43 Li1 C13 101.81(10) . . ?
C43 Li1 C7 102.07(10) . . ?
C43 Li1 C14 94.93(9) . . ?
C43 Li1 Li6 49.72(8) . . ?
C43 Li1 Li7 49.87(7) . . ?
Li6 Li1 Ni1 72.20(7) . . ?
Li6 Li1 C14 115.50(10) . . ?
Li6 Li1 Li7 67.54(9) . . ?
Li7 Li1 Ni1 70.77(7) . . ?
Li7 Li1 C14 51.07(7) . . ?
Ni1 Li9 Li7 71.82(7) . . ?
Ni1 Li9 Li3 59.93(7) . . ?
Ni1 Li9 Li10 68.73(7) . . ?
Ni1 Li9 Li5 68.85(8) . . ?
C19 Li9 Ni1 46.13(5) . . ?
C19 Li9 C13 91.23(9) . . ?
C19 Li9 Li7 93.21(9) . . ?
C19 Li9 Li3 92.66(10) . . ?
C19 Li9 Li10 48.00(7) . . ?
C19 Li9 Li5 54.85(8) . . ?
C19 Li9 C56 114.29(10) . . ?
C13 Li9 Ni1 45.93(5) . . ?
C13 Li9 Li7 51.09(7) . . ?
C13 Li9 Li3 51.94(7) . . ?
C13 Li9 Li10 91.66(9) . . ?
C13 Li9 Li5 101.68(10) . . ?
C13 Li9 C56 116.64(10) . . ?
C55 Li9 Ni1 106.83(9) . . ?
C55 Li9 C19 94.54(9) . . ?
C55 Li9 C13 99.21(9) . . ?
C55 Li9 Li7 48.14(7) . . ?
C55 Li9 Li3 150.42(12) . . ?
C55 Li9 Li10 47.13(7) . . ?
C55 Li9 Li5 142.84(13) . . ?
C55 Li9 C56 28.11(5) . . ?
C31 Li9 Ni1 103.43(9) . . ?
C31 Li9 C19 104.26(10) . . ?
C31 Li9 C13 104.00(11) . . ?
C31 Li9 C55 149.58(12) . . ?
C31 Li9 Li7 150.39(13) . . ?
C31 Li9 Li3 53.39(8) . . ?
C31 Li9 Li10 149.04(12) . . ?
C31 Li9 Li5 49.43(8) . . ?
C31 Li9 C56 121.63(11) . . ?
Li7 Li9 Li10 57.95(8) . . ?
Li7 Li9 Li5 140.30(11) . . ?
Li3 Li9 Li7 102.87(10) . . ?
Li3 Li9 Li10 128.65(11) . . ?
Li3 Li9 Li5 61.20(9) . . ?
Li5 Li9 Li10 101.70(10) . . ?
C56 Li9 Ni1 134.92(9) . . ?
C56 Li9 Li7 69.58(8) . . ?
C56 Li9 Li3 151.97(12) . . ?
C56 Li9 Li10 71.50(8) . . ?
C56 Li9 Li5 140.97(12) . . ?
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 . . ?
O1 C61 H61A 108.1 . . ?
O1 C61 H61B 108.1 . . ?
O1 C61 C62 116.7(3) . . ?
H61A C61 H61B 107.3 . . ?
C62 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
O3 C69 H69A 110 . . ?
O3 C69 H69B 110 . . ?
C70 C69 O3 108.3(2) . . ?
C70 C69 H69A 110 . . ?
C70 C69 H69B 110 . . ?
H69A C69 H69B 108.4 . . ?
O3 C71A H71A 108.9 . . ?
O3 C71A H71B 108.9 . . ?
H71A C71A H71B 107.7 . . ?
C72A C71A O3 113.5(3) . . ?
C72A C71A H71A 108.9 . . ?
C72A C71A H71B 108.9 . . ?
O1 C63 H63A 109.5 . . ?
O1 C63 H63B 109.5 . . ?
O1 C63 C64 110.7(3) . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C7 Li6 Ni1 36.94(5) . . ?
C7 Li6 C44 132.41(11) . . ?
C7 Li6 C8 31.28(6) . . ?
C7 Li6 Li1 54.05(8) . . ?
C7 Li6 Li7 92.00(9) . . ?
C7 Li6 Li8 53.07(7) . . ?
C7 Li6 Li10 96.08(10) . . ?
C44 Li6 Ni1 112.61(8) . . ?
C44 Li6 Li1 78.61(8) . . ?
C44 Li6 Li7 52.91(7) . . ?
C44 Li6 Li8 151.98(11) . . ?
C44 Li6 Li10 89.44(9) . . ?
C49 Li6 Ni1 95.44(9) . . ?
C49 Li6 C7 107.21(11) . . ?
C49 Li6 C44 112.35(10) . . ?
C49 Li6 C43 135.55(13) . . ?
C49 Li6 C8 109.12(11) . . ?
C49 Li6 Li1 149.04(12) . . ?
C49 Li6 Li7 105.65(11) . . ?
C49 Li6 Li8 54.16(8) . . ?
C49 Li6 Li10 50.54(8) . . ?
C43 Li6 Ni1 93.98(9) . . ?
C43 Li6 C7 106.20(11) . . ?
C43 Li6 C44 26.55(5) . . ?
C43 Li6 C8 114.70(11) . . ?
C43 Li6 Li1 52.18(8) . . ?
C43 Li6 Li7 44.81(7) . . ?
C43 Li6 Li8 145.62(12) . . ?
C43 Li6 Li10 97.60(11) . . ?
C8 Li6 Ni1 68.13(6) . . ?
C8 Li6 C44 138.13(11) . . ?
C8 Li6 Li1 68.68(8) . . ?
C8 Li6 Li7 119.83(10) . . ?
C8 Li6 Li8 63.78(8) . . ?
C8 Li6 Li10 122.26(11) . . ?
Li1 Li6 Ni1 54.33(6) . . ?
Li1 Li6 Li7 56.59(8) . . ?
Li1 Li6 Li8 102.27(10) . . ?
Li1 Li6 Li10 103.00(10) . . ?
Li7 Li6 Ni1 60.99(6) . . ?
Li8 Li6 Ni1 52.45(6) . . ?
Li8 Li6 Li7 103.77(10) . . ?
Li10 Li6 Ni1 62.87(7) . . ?
Li10 Li6 Li7 56.55(8) . . ?
Li10 Li6 Li8 62.88(8) . . ?
C13 Li7 Ni1 37.87(5) . . ?
C13 Li7 C44 134.01(11) . . ?
C13 Li7 C14 31.12(5) . . ?
C13 Li7 Li1 53.86(7) . . ?
C13 Li7 Li9 54.83(7) . . ?
C13 Li7 Li6 93.13(9) . . ?
C13 Li7 Li10 98.39(10) . . ?
C44 Li7 Ni1 117.41(9) . . ?
C44 Li7 Li1 80.16(8) . . ?
C44 Li7 Li9 155.53(12) . . ?
C44 Li7 Li6 56.43(7) . . ?
C44 Li7 Li10 91.97(9) . . ?
C55 Li7 Ni1 94.82(8) . . ?
C55 Li7 C13 108.39(10) . . ?
C55 Li7 C44 112.56(10) . . ?
C55 Li7 C14 114.42(11) . . ?
C55 Li7 C43 135.70(13) . . ?
C55 Li7 Li1 148.53(12) . . ?
C55 Li7 Li9 53.59(8) . . ?
C55 Li7 Li6 105.86(10) . . ?
C55 Li7 Li10 50.47(8) . . ?
C14 Li7 Ni1 68.99(6) . . ?
C14 Li7 C44 131.72(11) . . ?
C14 Li7 Li1 65.51(8) . . ?
C14 Li7 Li9 69.11(8) . . ?
C14 Li7 Li6 118.04(10) . . ?
C14 Li7 Li10 126.80(11) . . ?
C43 Li7 Ni1 94.78(9) . . ?
C43 Li7 C13 105.53(11) . . ?
C43 Li7 C44 28.50(5) . . ?
C43 Li7 C14 109.40(11) . . ?
C43 Li7 Li1 51.67(8) . . ?
C43 Li7 Li9 146.16(12) . . ?
C43 Li7 Li6 44.29(7) . . ?
C43 Li7 Li10 97.30(10) . . ?
Li1 Li7 Ni1 54.72(6) . . ?
Li1 Li7 Li9 102.94(10) . . ?
Li1 Li7 Li6 55.87(8) . . ?
Li1 Li7 Li10 102.55(10) . . ?
Li9 Li7 Ni1 52.23(6) . . ?
Li9 Li7 Li6 104.84(10) . . ?
Li6 Li7 Ni1 62.40(6) . . ?
Li10 Li7 Ni1 63.52(7) . . ?
Li10 Li7 Li9 63.59(8) . . ?
Li10 Li7 Li6 56.73(8) . . ?
C39 C41B H41A 109.5 . . ?
C39 C41B H41B 109.5 . . ?
C39 C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
Ni1 Li2 Li8 57.98(6) . . ?
Ni1 Li2 Li4 67.88(7) . . ?
O2 Li2 Ni1 153.27(13) . . ?
O2 Li2 C7 125.59(12) . . ?
O2 Li2 C1 123.58(13) . . ?
O2 Li2 C8 102.81(10) . . ?
O2 Li2 C25 107.95(12) . . ?
O2 Li2 Li8 143.10(13) . . ?
O2 Li2 Li4 131.78(12) . . ?
C7 Li2 Ni1 45.06(5) . . ?
C7 Li2 C1 88.69(9) . . ?
C7 Li2 C8 27.48(5) . . ?
C7 Li2 Li8 52.91(7) . . ?
C7 Li2 Li4 102.10(10) . . ?
C1 Li2 Ni1 45.67(5) . . ?
C1 Li2 C8 115.72(10) . . ?
C1 Li2 Li8 92.89(9) . . ?
C1 Li2 Li4 57.16(8) . . ?
C8 Li2 Ni1 72.46(6) . . ?
C8 Li2 Li8 60.01(7) . . ?
C8 Li2 Li4 120.01(11) . . ?
C25 Li2 Ni1 98.78(9) . . ?
C25 Li2 C7 101.78(11) . . ?
C25 Li2 C1 105.89(11) . . ?
C25 Li2 C8 97.76(10) . . ?
C25 Li2 Li8 50.02(8) . . ?
C25 Li2 Li4 48.84(8) . . ?
Li8 Li2 Li4 61.14(9) . . ?
Ni1 Li3 C14 71.51(6) . . ?
Ni1 Li3 Li9 58.27(7) . . ?
Ni1 Li3 Li5 68.27(8) . . ?
O3 Li3 Ni1 151.11(13) . . ?
O3 Li3 C13 124.11(13) . . ?
O3 Li3 C1 120.03(13) . . ?
O3 Li3 C14 102.39(11) . . ?
O3 Li3 C31 109.12(12) . . ?
O3 Li3 Li9 145.54(14) . . ?
O3 Li3 Li5 131.47(12) . . ?
C13 Li3 Ni1 45.87(5) . . ?
C13 Li3 C1 89.33(9) . . ?
C13 Li3 C14 25.64(5) . . ?
C13 Li3 C31 104.53(11) . . ?
C13 Li3 Li9 55.23(8) . . ?
C13 Li3 Li5 104.31(11) . . ?
C1 Li3 Ni1 46.34(5) . . ?
C1 Li3 C14 113.69(9) . . ?
C1 Li3 Li9 94.10(10) . . ?
C1 Li3 Li5 58.18(9) . . ?
C14 Li3 Li5 123.23(11) . . ?
C31 Li3 Ni1 99.74(9) . . ?
C31 Li3 C1 107.22(11) . . ?
C31 Li3 C14 103.09(10) . . ?
C31 Li3 Li9 50.63(8) . . ?
C31 Li3 Li5 49.09(8) . . ?
Li9 Li3 C14 63.96(8) . . ?
Li9 Li3 Li5 61.26(9) . . ?
C39 C40B H40A 109.5 . . ?
C39 C40B H40B 109.5 . . ?
C39 C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
Ni1 Li8 C8 72.57(6) . . ?
Ni1 Li8 Li6 72.29(7) . . ?
Ni1 Li8 Li2 60.10(7) . . ?
Ni1 Li8 Li10 68.61(7) . . ?
Ni1 Li8 Li4 68.18(8) . . ?
C19 Li8 Ni1 45.72(5) . . ?
C19 Li8 C8 117.27(10) . . ?
C19 Li8 Li6 93.88(9) . . ?
C19 Li8 Li2 92.71(9) . . ?
C19 Li8 Li10 48.40(7) . . ?
C19 Li8 Li4 55.62(8) . . ?
C7 Li8 Ni1 45.68(5) . . ?
C7 Li8 C19 90.67(9) . . ?
C7 Li8 C49 99.22(9) . . ?
C7 Li8 C8 26.89(5) . . ?
C7 Li8 Li6 51.45(7) . . ?
C7 Li8 Li2 51.14(7) . . ?
C7 Li8 Li10 91.58(9) . . ?
C7 Li8 Li4 99.71(10) . . ?
C49 Li8 Ni1 106.93(9) . . ?
C49 Li8 C19 95.39(9) . . ?
C49 Li8 C8 92.15(9) . . ?
C49 Li8 Li6 47.78(7) . . ?
C49 Li8 Li2 149.40(12) . . ?
C49 Li8 Li10 47.53(7) . . ?
C49 Li8 Li4 145.27(12) . . ?
C8 Li8 Li6 50.77(7) . . ?
C8 Li8 Li2 58.14(7) . . ?
C8 Li8 Li10 105.91(9) . . ?
C8 Li8 Li4 117.00(10) . . ?
C25 Li8 Ni1 101.83(9) . . ?
C25 Li8 C19 104.07(10) . . ?
C25 Li8 C7 101.51(10) . . ?
C25 Li8 C49 151.22(12) . . ?
C25 Li8 C8 97.38(10) . . ?
C25 Li8 Li6 148.13(12) . . ?
C25 Li8 Li2 51.51(8) . . ?
C25 Li8 Li10 150.06(12) . . ?
C25 Li8 Li4 48.46(8) . . ?
Li6 Li8 Li2 102.30(10) . . ?
Li6 Li8 Li10 58.28(8) . . ?
Li6 Li8 Li4 140.36(12) . . ?
Li2 Li8 Li10 128.69(11) . . ?
Li2 Li8 Li4 59.93(9) . . ?
Li4 Li8 Li10 103.11(10) . . ?
C19 Li10 Ni1 38.39(5) . . ?
C19 Li10 C20 31.14(5) . . ?
C19 Li10 Li9 52.03(7) . . ?
C19 Li10 Li6 97.16(10) . . ?
C19 Li10 Li7 96.71(10) . . ?
C19 Li10 Li8 52.13(7) . . ?
C20 Li10 Ni1 69.52(6) . . ?
C20 Li10 Li9 66.72(8) . . ?
C20 Li10 Li6 121.23(10) . . ?
C20 Li10 Li7 122.81(11) . . ?
C20 Li10 Li8 64.18(8) . . ?
C49 Li10 Ni1 96.44(9) . . ?
C49 Li10 C19 103.32(10) . . ?
C49 Li10 C20 103.53(10) . . ?
C49 Li10 Li9 148.00(12) . . ?
C49 Li10 Li6 48.72(8) . . ?
C49 Li10 Li7 113.82(11) . . ?
C49 Li10 Li8 51.81(7) . . ?
C55 Li10 Ni1 94.83(9) . . ?
C55 Li10 C19 102.13(10) . . ?
C55 Li10 C20 105.49(10) . . ?
C55 Li10 C49 150.95(13) . . ?
C55 Li10 Li9 50.78(7) . . ?
C55 Li10 Li6 114.17(11) . . ?
C55 Li10 Li7 48.98(8) . . ?
C55 Li10 Li8 147.27(12) . . ?
Li9 Li10 Ni1 51.60(6) . . ?
Li6 Li10 Ni1 65.72(7) . . ?
Li6 Li10 Li9 108.43(10) . . ?
Li6 Li10 Li8 58.83(8) . . ?
Li7 Li10 Ni1 64.79(7) . . ?
Li7 Li10 Li9 58.47(8) . . ?
Li7 Li10 Li6 66.72(9) . . ?
Li7 Li10 Li8 108.26(10) . . ?
Li8 Li10 Ni1 52.54(6) . . ?
Li8 Li10 Li9 98.80(9) . . ?
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 . . ?
C19 Li4 Ni1 39.39(5) . . ?
C19 Li4 C20 27.01(5) . . ?
C19 Li4 C1 74.92(8) . . ?
C19 Li4 C26 119.53(11) . . ?
C19 Li4 C2 99.35(10) . . ?
C19 Li4 Li2 89.13(9) . . ?
C19 Li4 Li8 51.16(7) . . ?
C20 Li4 Ni1 66.40(6) . . ?
C20 Li4 Li2 112.61(10) . . ?
C20 Li4 Li8 60.90(8) . . ?
C1 Li4 Ni1 40.18(5) . . ?
C1 Li4 C20 100.10(9) . . ?
C1 Li4 C26 123.94(11) . . ?
C1 Li4 C2 26.70(5) . . ?
C1 Li4 Li2 51.92(8) . . ?
C1 Li4 Li8 88.15(9) . . ?
C26 Li4 Ni1 116.96(9) . . ?
C26 Li4 C20 112.19(11) . . ?
C26 Li4 C2 119.39(11) . . ?
C26 Li4 Li2 73.30(9) . . ?
C26 Li4 Li8 71.06(8) . . ?
C2 Li4 Ni1 66.88(7) . . ?
C2 Li4 C20 121.45(10) . . ?
C2 Li4 Li2 62.05(9) . . ?
C2 Li4 Li8 112.09(10) . . ?
C25 Li4 Ni1 90.27(9) . . ?
C25 Li4 C19 100.44(11) . . ?
C25 Li4 C20 104.32(12) . . ?
C25 Li4 C1 102.95(11) . . ?
C25 Li4 C26 26.73(6) . . ?
C25 Li4 C2 109.16(12) . . ?
C25 Li4 Li2 51.14(9) . . ?
C25 Li4 Li8 49.28(8) . . ?
C25 Li4 Li5 157.20(14) . . ?
C37 Li4 Ni1 123.11(11) . . ?
C37 Li4 C19 103.33(11) . . ?
C37 Li4 C20 87.18(10) . . ?
C37 Li4 C1 106.06(13) . . ?
C37 Li4 C26 119.61(12) . . ?
C37 Li4 C2 90.21(11) . . ?
C37 Li4 C25 146.30(15) . . ?
C37 Li4 Li2 151.34(16) . . ?
C37 Li4 Li8 147.17(15) . . ?
C37 Li4 Li5 55.83(10) . . ?
Li2 Li4 Ni1 54.87(7) . . ?
Li2 Li4 Li8 58.93(8) . . ?
Li8 Li4 Ni1 53.28(6) . . ?
Li5 Li4 Ni1 67.29(9) . . ?
Li5 Li4 C19 59.84(9) . . ?
Li5 Li4 C20 63.94(10) . . ?
Li5 Li4 C1 62.79(10) . . ?
Li5 Li4 C26 173.24(16) . . ?
Li5 Li4 C2 66.77(11) . . ?
Li5 Li4 Li2 113.11(14) . . ?
Li5 Li4 Li8 109.95(12) . . ?
C39 C42A H42A 109.5 . . ?
C39 C42A H42B 109.5 . . ?
C39 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
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 . . ?
C19 Li5 Ni1 39.33(5) . . ?
C19 Li5 C20 27.04(5) . . ?
C19 Li5 C1 74.39(8) . . ?
C19 Li5 C32 120.48(12) . . ?
C19 Li5 Li9 51.71(7) . . ?
C19 Li5 Li3 88.09(9) . . ?
C20 Li5 Ni1 66.34(6) . . ?
C20 Li5 Li9 63.65(8) . . ?
C20 Li5 Li3 112.76(10) . . ?
C1 Li5 Ni1 40.01(5) . . ?
C1 Li5 C20 98.75(9) . . ?
C1 Li5 C32 124.70(12) . . ?
C1 Li5 Li9 87.10(9) . . ?
C1 Li5 Li3 51.11(8) . . ?
C32 Li5 Ni1 117.62(9) . . ?
C32 Li5 C20 114.72(12) . . ?
C32 Li5 Li9 71.93(9) . . ?
C32 Li5 Li3 75.10(9) . . ?
C31 Li5 Ni1 89.94(9) . . ?
C31 Li5 C19 100.97(11) . . ?
C31 Li5 C20 107.16(12) . . ?
C31 Li5 C1 102.59(12) . . ?
C31 Li5 C32 27.76(6) . . ?
C31 Li5 Li9 49.28(8) . . ?
C31 Li5 Li3 51.53(9) . . ?
C31 Li5 Li4 156.98(14) . . ?
C37 Li5 Ni1 122.84(11) . . ?
C37 Li5 C19 104.27(12) . . ?
C37 Li5 C20 87.23(11) . . ?
C37 Li5 C1 104.12(12) . . ?
C37 Li5 C32 119.44(12) . . ?
C37 Li5 C31 147.19(14) . . ?
C37 Li5 Li9 150.27(15) . . ?
C37 Li5 Li3 148.77(16) . . ?
C37 Li5 Li4 55.80(10) . . ?
Li9 Li5 Ni1 52.48(6) . . ?
Li3 Li5 Ni1 53.49(7) . . ?
Li3 Li5 Li9 57.54(9) . . ?
Li4 Li5 Ni1 67.05(9) . . ?
Li4 Li5 C19 61.05(9) . . ?
Li4 Li5 C20 64.04(10) . . ?
Li4 Li5 C1 60.41(10) . . ?
Li4 Li5 C32 174.67(15) . . ?
Li4 Li5 Li9 110.97(12) . . ?
Li4 Li5 Li3 110.22(13) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O1 C61A H61C 112.2 . . ?
O1 C61A H61D 112.2 . . ?
O1 C61A C62A 97.9(7) . . ?
H61C C61A H61D 109.8 . . ?
C62A C61A H61C 112.2 . . ?
C62A C61A H61D 112.2 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O1 C63A H63C 109.6 . . ?
O1 C63A H63D 109.6 . . ?
O1 C63A C64A 110.2(10) . . ?
H63C C63A H63D 108.1 . . ?
C64A C63A H63C 109.6 . . ?
C64A C63A H63D 109.6 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C55 C56 C57 176.78(15) . . ?
C55 C56 Li9 60.90(9) . . ?
C57 C56 Li9 122.01(11) . . ?
C39 C42 H42D 109.5 . . ?
C39 C42 H42E 109.5 . . ?
C39 C42 H42F 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C39 C41 H41D 109.5 . . ?
C39 C41 H41E 109.5 . . ?
C39 C41 H41F 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C39 C42B H42G 109.5 . . ?
C39 C42B H42H 109.5 . . ?
C39 C42B H42I 109.5 . . ?
H42G C42B H42H 109.5 . . ?
H42G C42B H42I 109.5 . . ?
H42H C42B H42I 109.5 . . ?
C39 C41A H41G 109.5 . . ?
C39 C41A H41H 109.5 . . ?
C39 C41A H41I 109.5 . . ?
H41G C41A H41H 109.5 . . ?
H41G C41A H41I 109.5 . . ?
H41H C41A H41I 109.5 . . ?
C39 C40A H40G 109.5 . . ?
C39 C40A H40H 109.5 . . ?
C39 C40A H40I 109.5 . . ?
H40G C40A H40H 109.5 . . ?
H40G C40A H40I 109.5 . . ?
H40H C40A H40I 109.5 . . ?
C33 C35B H35G 109.5 . . ?
C33 C35B H35H 109.5 . . ?
C33 C35B H35I 109.5 . . ?
H35G C35B H35H 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
C33 C34B H34G 109.5 . . ?
C33 C34B H34H 109.5 . . ?
C33 C34B H34I 109.5 . . ?
H34G C34B H34H 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C33 C36B H36G 109.5 . . ?
C33 C36B H36H 109.5 . . ?
C33 C36B H36I 109.5 . . ?
H36G C36B H36H 109.5 . . ?
H36G C36B H36I 109.5 . . ?
H36H C36B H36I 109.5 . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72B 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
H72D C72 H72E 109.5 . . ?
H72D C72 H72F 109.5 . . ?
H72E C72 H72F 109.5 . . ?
C71 C72 H72D 109.5 . . ?
C71 C72 H72E 109.5 . . ?
C71 C72 H72F 109.5 . . ?
O3 C69A H69C 110.1 . . ?
O3 C69A H69D 110.1 . . ?
C70 C69A O3 107.9(3) . . ?
C70 C69A H69C 110.1 . . ?
C70 C69A H69D 110.1 . . ?
H69C C69A H69D 108.4 . . ?
O3 C71 H71C 110.2 . . ?
O3 C71 H71D 110.2 . . ?
C72 C71 O3 107.6(8) . . ?
C72 C71 H71C 110.2 . . ?
C72 C71 H71D 110.2 . . ?
H71C C71 H71D 108.5 . . ?

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
C58 C57 C56 Li9 49.08(19) . . . . ?
C59 C57 C56 Li9 -68.63(17) . . . . ?
C60 C57 C56 Li9 170.36(14) . . . . ?
C65 O2 C67 C68 -67.2(3) . . . . ?
C67 O2 C65 C66 -175.0(2) . . . . ?
Li1 O1 C61 C62 116.9(3) . . . . ?
Li1 O1 C63 C64 92.6(3) . . . . ?
Li1 O1 C61A C62A -66.9(12) . . . . ?
Li1 O1 C63A C64A -97.7(9) . . . . ?
Li1 C13 C14 Li7 72.16(9) . . . . ?
Li1 C13 C14 Li3 -141.85(12) . . . . ?
Li1 C7 C8 Li6 -69.74(10) . . . . ?
Li1 C7 C8 Li2 139.86(12) . . . . ?
Li1 C7 C8 Li8 -143.57(11) . . . . ?
Li1 C14 C15 C18 -169.56(13) . . . . ?
Li1 C14 C15 C17 71.27(17) . . . . ?
Li1 C14 C15 C16 -48.86(19) . . . . ?
Li9 C19 C20 Li10 77.32(10) . . . . ?
Li9 C19 C20 Li4 -132.02(11) . . . . ?
Li9 C19 C20 Li5 -72.92(10) . . . . ?
Li9 C13 C14 Li1 -142.72(11) . . . . ?
Li9 C13 C14 Li7 -70.57(9) . . . . ?
Li9 C13 C14 Li3 75.42(10) . . . . ?
C61 O1 C63 C64 -84.3(3) . . . . ?
C69 O3 C71A C72A 74.8(4) . . . . ?
C71A O3 C69 C70 169.6(3) . . . . ?
C63 O1 C61 C62 -66.4(4) . . . . ?
Li6 C7 C8 Li2 -150.40(11) . . . . ?
Li6 C7 C8 Li8 -73.83(9) . . . . ?
Li6 C44 C43 Li7 -92.18(11) . . . . ?
Li6 C44 C45 C48 -86.2(4) . . . . ?
Li6 C44 C45 C46 159.7(3) . . . . ?
Li6 C44 C45 C47 40.3(4) . . . . ?
Li6 C44 C45 C46A 110.5(3) . . . . ?
Li6 C44 C45 C47A -8.6(4) . . . . ?
Li6 C44 C45 C48A -123.8(4) . . . . ?
Li6 C8 C9 C12 15.50(18) . . . . ?
Li6 C8 C9 C10 138.04(17) . . . . ?
Li6 C8 C9 C11 -102.31(15) . . . . ?
Li7 C13 C14 Li1 -72.16(9) . . . . ?
Li7 C13 C14 Li3 145.99(11) . . . . ?
Li7 C44 C43 Li6 92.18(11) . . . . ?
Li7 C44 C45 C48 177.6(3) . . . . ?
Li7 C44 C45 C46 63.5(3) . . . . ?
Li7 C44 C45 C47 -55.9(4) . . . . ?
Li7 C44 C45 C46A 14.3(4) . . . . ?
Li7 C44 C45 C47A -104.8(3) . . . . ?
Li7 C44 C45 C48A 140.1(4) . . . . ?
Li7 C55 C56 Li9 -75.00(15) . . . . ?
Li7 C14 C15 C18 117.75(15) . . . . ?
Li7 C14 C15 C17 -1.42(17) . . . . ?
Li7 C14 C15 C16 -121.56(15) . . . . ?
Li2 O2 C65 C66 -12.9(3) . . . . ?
Li2 O2 C67 C68 130.0(2) . . . . ?
Li2 C7 C8 Li6 150.40(11) . . . . ?
Li2 C7 C8 Li8 76.57(10) . . . . ?
Li2 C1 C2 Li4 -69.95(10) . . . . ?
Li2 C8 C9 C12 165.31(14) . . . . ?
Li2 C8 C9 C10 -72.1(2) . . . . ?
Li2 C8 C9 C11 47.50(18) . . . . ?
Li3 O3 C69 C70 14.0(5) . . . . ?
Li3 O3 C71A C72A -126.8(3) . . . . ?
Li3 O3 C69A C70 -43.8(12) . . . . ?
Li3 O3 C71 C72 116.0(10) . . . . ?
Li3 C13 C14 Li1 141.85(12) . . . . ?
Li3 C13 C14 Li7 -145.99(11) . . . . ?
Li3 C1 C2 Li4 126.73(11) . . . . ?
Li3 C14 C15 C18 -26.7(2) . . . . ?
Li3 C14 C15 C17 -145.86(14) . . . . ?
Li3 C14 C15 C16 94.00(18) . . . . ?
Li8 C19 C20 Li10 -77.85(9) . . . . ?
Li8 C19 C20 Li4 72.81(9) . . . . ?
Li8 C19 C20 Li5 131.91(10) . . . . ?
Li8 C7 C8 Li6 73.83(9) . . . . ?
Li8 C7 C8 Li2 -76.57(10) . . . . ?
Li8 C8 C9 C12 89.81(17) . . . . ?
Li8 C8 C9 C10 -147.64(16) . . . . ?
Li8 C8 C9 C11 -28.00(18) . . . . ?
Li10 C19 C20 Li4 150.66(10) . . . . ?
Li10 C19 C20 Li5 -150.24(10) . . . . ?
Li10 C20 C21 C23 -122.47(12) . . . . ?
Li10 C20 C21 C22 -2.37(16) . . . . ?
Li10 C20 C21 C24 117.66(13) . . . . ?
Li10 C55 C56 Li9 77.7(2) . . . . ?
Li4 C19 C20 Li10 -150.66(10) . . . . ?
Li4 C19 C20 Li5 59.10(9) . . . . ?
Li4 C20 C21 C23 88.68(14) . . . . ?
Li4 C20 C21 C22 -151.22(13) . . . . ?
Li4 C20 C21 C24 -31.19(17) . . . . ?
Li4 C26 C25 Li2 87.7(2) . . . . ?
Li4 C26 C25 Li8 -90.9(2) . . . . ?
Li4 C26 C27 C30 -172.60(16) . . . . ?
Li4 C26 C27 C28 -53.4(2) . . . . ?
Li4 C26 C27 C29 68.6(2) . . . . ?
Li4 C2 C3 C5 30.49(17) . . . . ?
Li4 C2 C3 C6 -88.51(16) . . . . ?
Li4 C2 C3 C4 151.09(15) . . . . ?
Li5 C19 C20 Li10 150.24(10) . . . . ?
Li5 C19 C20 Li4 -59.10(9) . . . . ?
Li5 C20 C21 C23 27.85(16) . . . . ?
Li5 C20 C21 C22 147.95(13) . . . . ?
Li5 C20 C21 C24 -92.02(15) . . . . ?
Li5 C1 C2 Li4 56.75(9) . . . . ?
Li5 C32 C31 Li9 83.8(2) . . . . ?
Li5 C32 C31 Li3 -80.4(2) . . . . ?
Li5 C32 C33 C35 -51.3(3) . . . . ?
Li5 C32 C33 C36 66.6(4) . . . . ?
Li5 C32 C33 C34 -163.8(4) . . . . ?
Li5 C32 C33 C34A 155.0(6) . . . . ?
Li5 C32 C33 C36A 43.8(4) . . . . ?
Li5 C32 C33 C35A -69.6(6) . . . . ?
Li5 C32 C33 C35B -122.2(8) . . . . ?
Li5 C32 C33 C34B 129.6(4) . . . . ?
Li5 C32 C33 C36B 17.5(6) . . . . ?
C61A O1 C63A C64A 81.8(10) . . . . ?
C63A O1 C61A C62A 113.7(10) . . . . ?
C69A O3 C71 C72 -104.9(13) . . . . ?
C71 O3 C69A C70 -178.9(8) . . . . ?

#----------------------------------------------------------------------------#
#                   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 0.000 0.000 0.000 132.1 12.2 ?
2 0.220 0.785 0.433 23.9 0.3 ?
3 0.233 0.350 0.694 13.4 0.0 ?
4 0.780 0.215 0.567 23.9 0.3 ?
5 0.767 0.650 0.306 13.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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


#----------------------------------------------------------------------------#
#                   SHELX HKL AND FAB FILE                                   #
#----------------------------------------------------------------------------#

