# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_21EH168_AMB-609
_database_code_depnum_ccdc_archive 'CCDC 2127151'
loop_
_audit_author_name
_audit_author_address
'Dr Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_date             2021-08-31T10:20:59-00:00

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

_chemical_formula_moiety         'C56 H71.75 Li5 Ni2 O5'
_chemical_formula_sum            'C56 H71.75 Li5 Ni2 O5'
_chemical_formula_weight         977

#----------------------------------------------------------------------------#
#                   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                   16.24036(9)
_cell_length_b                   14.66026(7)
_cell_length_c                   22.76116(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.7134(5)
_cell_angle_gamma                90
_cell_volume                     5306.30(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    59812
_cell_measurement_theta_min      3.602
_cell_measurement_theta_max      79.479

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.071
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             2075
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0833
1 1 -1 0.0413
-1 -1 1 0.0578
0 1 1 0.126
0 -1 -1 0.1168
0 1 0 0.0963
0 1 -1 0.0444
0 -1 1 0.0426
-1 1 1 0.0967
1 -1 -1 0.1019
-1 1 -1 0.0425
-1 1 0 0.0696
0 0 -1 0.0998
0 0 1 0.1142
1 0 1 0.0547
-1 0 -1 0.0735
-1 0 0 0.0432
1 0 0 0.0274
-1 0 1 0.0814
1 0 -1 0.0748
2 -5 -12 0.1123

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0005 -0.9989 0.0011 0.136 -0.0427 0.01
1.0008 0.9984 -1.0014 -0.1337 0.0047 -0.0677
-1.0008 -0.9984 1.0014 0.1337 -0.0047 0.0677
0.0002 1.0002 0.9998 -0.0973 -0.001 0.0796
-0.0002 -1.0002 -0.9998 0.0973 0.001 -0.0796
0.0005 0.9996 -0.0005 -0.095 -0.039 0.0219
0.0007 0.9991 -1.0008 -0.0927 -0.0771 -0.0357
-0.0007 -0.9991 1.0008 0.0927 0.0771 0.0357
-0.9998 1.0009 1.0004 -0.0564 -0.0827 0.1116
0.9998 -1.0009 -1.0004 0.0564 0.0827 -0.1116
-0.9993 0.9999 -1.0002 -0.0517 -0.1588 -0.0038
-0.9996 1.0004 0.0001 -0.054 -0.1208 0.0539
0.0003 -0.0005 -1.0003 0.0023 -0.038 -0.0577
-0.0003 0.0005 1.0003 -0.0023 0.038 0.0577
0.9998 -0.0002 0.9997 -0.0433 0.1198 0.0257
-0.9998 0.0002 -0.9997 0.0433 -0.1198 -0.0257
-1 0.0007 0.0006 0.041 -0.0818 0.032
1 -0.0007 -0.0006 -0.041 0.0818 -0.032
-1.0003 0.0012 1.0009 0.0387 -0.0437 0.0897
1.0003 -0.0012 -1.0009 -0.0387 0.0437 -0.0897
2.1533 -5.4003 -12.1583 0.4524 -0.076 -0.8886


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

_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.52292
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.919
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.225
_oxdiff_exptl_absorpt_empirical_full_min 0.676

#----------------------------------------------------------------------------#
#                   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      -0.0410487
_diffrn_orient_matrix_ub_12      -0.0950374
_diffrn_orient_matrix_ub_13      -0.0022704
_diffrn_orient_matrix_ub_21      0.0817441
_diffrn_orient_matrix_ub_22      -0.0390682
_diffrn_orient_matrix_ub_23      0.0380769
_diffrn_orient_matrix_ub_31      -0.0319243
_diffrn_orient_matrix_ub_32      0.0220007
_diffrn_orient_matrix_ub_33      0.0576562
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_number            102036
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.779
_diffrn_reflns_theta_max         69.137
_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             9893
_reflns_number_gt                9013
_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    -62.00  -1.00   0.50    1.00    --  -23.00 110.00  69.00  122
  2  ω     23.00  88.00   0.50    1.00    --   47.95-110.00 -25.00  130
  3  ω     42.00 108.00   0.50    9.00    --  113.25-110.00 -25.00  132
  4  ω    -70.00 -12.00   0.50    1.00    --  -23.00 125.00-150.00  116
  5  ω    -70.00 -12.00   0.50    1.00    --  -23.00 125.00 -60.00  116
  6  ω    -39.00  50.00   0.50    1.00    --  -23.00  61.00  90.00  178
  7  ω    -70.00 -12.00   0.50    1.00    --  -23.00 125.00-120.00  116
  8  ω    -95.00 -10.00   0.50    1.00    --  -23.00 -45.00 -60.00  170
  9  ω     -1.00  81.00   0.50    1.00    --   47.95 -99.00-150.00  164
 10  ω    -23.00  63.00   0.50    1.00    --   47.95 -57.00-150.00  172
 11  ω     33.00 119.00   0.50    1.00    --   47.95  57.00-180.00  172
 12  ω    -26.00  23.00   0.50    1.00    --   47.95 -19.00-120.00   98
 13  ω    -26.00  23.00   0.50    1.00    --   47.95 -19.00 -60.00   98
 14  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 -90.00  128
 15  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 120.00  128
 16  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00   0.00  128
 17  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00  30.00  128
 18  ω     97.00 177.00   0.50    9.00    --  113.25  61.00-180.00  160
 19  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00   0.00   52
 20  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00  90.00  128
 21  ω     42.00 108.00   0.50    9.00    --  113.25-106.00-145.13  132
 22  ω     91.00 177.00   0.50    9.00    --  113.25  76.00 137.61  172
 23  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00  60.00   52
 24  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 -60.00  128
 25  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00-150.00  120
 26  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00  60.00  120
 27  ω     97.00 177.00   0.50    9.00    --  113.25  61.00 -90.00  160
 28  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00 -60.00   52
 29  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00 120.00  120
 30  ω     42.00 102.00   0.50    9.00    --  113.25 -77.00  30.00  120
 31  ω    100.00 177.00   0.50    9.00    --  113.25  15.00 150.00  154
 32  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00 -90.00   52
 33  ω    100.00 177.00   0.50    9.00    --  113.25  15.00-150.00  154
 34  ω    101.00 177.00   0.50    9.00    --  113.25  30.00  90.00  152
 35  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 -30.00  128
 36  ω    100.00 177.00   0.50    9.00    --  113.25  15.00   0.00  154
 37  ω     92.00 177.00   0.50    9.00    --  113.25  73.00 113.04  170
 38  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00  60.00  128
 39  ω     97.00 177.00   0.50    9.00    --  113.25  61.00  30.00  160
 40  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00 150.00  128
 41  ω    101.00 177.00   0.50    9.00    --  113.25  45.00-150.00  152
 42  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00-150.00  128
 43  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00  90.00   52
 44  ω     42.00 106.00   0.50    9.00    --  113.25 -94.00-120.00  128
 45  ω    101.00 177.00   0.50    9.00    --  113.25  45.00 -30.00  152
 46  ω     42.00  68.00   0.50    9.00    --  113.25 -61.00 -30.00   52
 47  ω    100.00 177.00   0.50    9.00    --  113.25  15.00  60.00  154
 48  ω    106.00 177.00   0.50    9.00    --  113.25  96.00  48.26  142
 49  ω    101.00 177.00   0.50    9.00    --  113.25  30.00-120.00  152
;

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

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

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+2.4308P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9893
_refine_ls_number_parameters     757
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.045
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Rigid bond restraints
 O1, C39A, C39, C38, C37
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1, C40, C40A, C37A, C38A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C22, C23, C21, C20, C19, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2A, C44A, C43, C41A, C42A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C42, O2, C41, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        3. Uiso/Uaniso restraints and constraints
Uanis(C39A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        4. Others
 Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47C)=
 Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(O3A)=1-FVAR(1)
 Sof(O3)=Sof(H45A)=Sof(H45B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=Sof(H42E)=Sof(O2A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(2)
 Sof(O2)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H43D)=Sof(H43E)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2)
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56A)=
 Sof(H56C)=Sof(H56D)=Sof(H56E)=Sof(C55A)=Sof(H55C)=Sof(H55D)=1-FVAR(3)
 Sof(H53A)=Sof(H53B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C54)=Sof(H54D)=Sof(H54E)=FVAR(3)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C38A)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(H40E)=1-FVAR(4)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C37)=Sof(H37C)=Sof(H37D)=Sof(C38)=Sof(H38D)=
 Sof(H38E)=Sof(C39A)=Sof(H39C)=Sof(H39D)=FVAR(4)
        5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C52(H52A,H52B), C51(H51A,H51B), C50(H50A,H50B), C53(H53C,
 H53D), C53(H53A,H53B), C45(H45A,H45B), C45(H45C,H45D), C48(H48A,H48B),
 C44(H44A,H44B), C43(H43D,H43E), C56(H56A,H56B), C47(H47A,H47B), C42(H42A,H42B),
  C37A(H37A,H37B), C46(H46A,H46B), C40(H40A,H40B), C41(H41A,H41B), C55(H55A,
 H55B), C41A(H41C,H41D), C39(H39A,H39B), C37(H37C,H37D), C54(H54D,H54E),
 C46A(H46C,H46D), C47A(H47C,H47D), C48A(H48C,H48D), C38(H38D,H38E), C44A(H44C,
 H44D), C55A(H55C,H55D), C39A(H39C,H39D)
        5.b Me refined with riding coordinates:
 C43(H43A,H43B,H43C)
        5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C30(H30), C26(H26), C36(H36), C32(H32), C4(H4), C5(H5),
 C24(H24), C20(H20), C35(H35), C27(H27), C34(H34), C29(H29), C33(H33), C14(H14),
  C28(H28), C12(H12), C23(H23), C8(H8), C22(H22), C21(H21), C18(H18), C15(H15),
 C9(H9), C16(H16), C11(H11), C10(H10), C17(H17)
        5.d Idealised Me refined as rotating group:
 C54A(H54A,H54B,H54C), C56A(H56C,H56D,H56E), C38A(H38A,H38B,H38C), C42A(H42C,
 H42D,H42E), C40A(H40C,H40D,H40E)
;

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26209(2) 0.42110(2) 0.34917(2) 0.03395(10) Uani 1 1 d . . . . .
Ni2 Ni 0.23957(2) 0.60321(2) 0.32619(2) 0.03322(10) Uani 1 1 d . . . . .
O4 O 0.15225(9) 0.87417(10) 0.27580(7) 0.0501(3) Uani 1 1 d . . . . .
O5 O 0.18844(10) 0.45756(11) 0.15711(6) 0.0535(3) Uani 1 1 d . . . . .
O3 O 0.3390(6) 0.8236(7) 0.3138(4) 0.059(2) Uani 0.751(12) 1 d . . P A 1
O1 O 0.29027(12) 0.13808(12) 0.38838(9) 0.0690(4) Uani 1 1 d . U . . .
C2 C 0.32634(11) 0.51571(11) 0.31755(8) 0.0350(3) Uani 1 1 d . . . . .
C19 C 0.17820(11) 0.67562(12) 0.37536(8) 0.0367(3) Uani 1 1 d . U . . .
C25 C 0.19402(12) 0.64580(12) 0.24418(8) 0.0376(4) Uani 1 1 d . . . . .
C1 C 0.32436(11) 0.53088(12) 0.37956(8) 0.0360(4) Uani 1 1 d . . . . .
C31 C 0.23448(11) 0.32815(12) 0.28570(8) 0.0373(4) Uani 1 1 d . . . . .
O2 O 0.2317(4) 0.5635(4) 0.50776(19) 0.0643(10) Uani 0.593(5) 1 d . U P B 1
C3 C 0.40496(12) 0.52104(12) 0.29851(8) 0.0401(4) Uani 1 1 d . . . . .
H3 H 0.407092 0.51214 0.257504 0.048 Uiso 1 1 calc R U . . .
C6 C 0.40093(12) 0.54867(13) 0.42144(9) 0.0436(4) Uani 1 1 d . . . . .
H6 H 0.400282 0.557842 0.462658 0.052 Uiso 1 1 calc R U . . .
C13 C 0.22441(13) 0.36629(13) 0.41813(8) 0.0418(4) Uani 1 1 d . U . . .
C30 C 0.24570(14) 0.66769(14) 0.20321(9) 0.0474(4) Uani 1 1 d . . . . .
H30 H 0.304802 0.660769 0.215937 0.057 Uiso 1 1 calc R U . . .
C26 C 0.10725(12) 0.65889(13) 0.22118(8) 0.0413(4) Uani 1 1 d . . . . .
H26 H 0.068881 0.645968 0.246512 0.05 Uiso 1 1 calc R U . . .
C36 C 0.15478(12) 0.28679(13) 0.26933(9) 0.0441(4) Uani 1 1 d . . . . .
H36 H 0.111804 0.305981 0.289326 0.053 Uiso 1 1 calc R U . . .
C32 C 0.29365(13) 0.29315(15) 0.25395(9) 0.0480(4) Uani 1 1 d . . . . .
H32 H 0.348839 0.317957 0.262174 0.058 Uiso 1 1 calc R U . . .
C4 C 0.47817(12) 0.53930(14) 0.34033(10) 0.0475(4) Uani 1 1 d . . . . .
H4 H 0.530286 0.542986 0.327609 0.057 Uiso 1 1 calc R U . . .
C5 C 0.47610(13) 0.55249(14) 0.40167(10) 0.0494(5) Uani 1 1 d . . . . .
H5 H 0.526952 0.564114 0.429626 0.059 Uiso 1 1 calc R U . . .
C24 C 0.20909(15) 0.74836(14) 0.41390(9) 0.0503(4) Uani 1 1 d . U . . .
H24 H 0.266112 0.76614 0.417261 0.06 Uiso 1 1 calc R U . . .
C20 C 0.09287(13) 0.65604(18) 0.37456(9) 0.0536(5) Uani 1 1 d . U . . .
H20 H 0.066854 0.608396 0.34911 0.064 Uiso 1 1 calc R U . . .
C35 C 0.13538(14) 0.21972(15) 0.22575(10) 0.0530(5) Uani 1 1 d . . . . .
H35 H 0.079847 0.196025 0.215838 0.064 Uiso 1 1 calc R U . . .
C27 C 0.07524(15) 0.68979(15) 0.16320(9) 0.0535(5) Uani 1 1 d . . . . .
H27 H 0.016291 0.697003 0.149753 0.064 Uiso 1 1 calc R U . . .
C34 C 0.19585(16) 0.18729(15) 0.19681(10) 0.0579(6) Uani 1 1 d . . . . .
H34 H 0.183099 0.140471 0.167514 0.07 Uiso 1 1 calc R U . . .
C7 C 0.45773(13) 0.27413(14) 0.39425(10) 0.0500(5) Uani 1 1 d . . . . .
C29 C 0.21473(17) 0.69878(16) 0.14532(10) 0.0581(6) Uani 1 1 d . . . . .
H29 H 0.252393 0.712346 0.119578 0.07 Uiso 1 1 calc R U . . .
C33 C 0.27550(16) 0.22425(17) 0.21126(10) 0.0600(6) Uani 1 1 d . . . . .
H33 H 0.31828 0.202506 0.19191 0.072 Uiso 1 1 calc R U . . .
C49 C 0.15849(15) 0.92165(15) 0.22120(11) 0.0544(5) Uani 1 1 d . . . . .
H49A H 0.181973 0.880895 0.194045 0.065 Uiso 1 1 calc R U . . .
H49B H 0.195496 0.97563 0.230363 0.065 Uiso 1 1 calc R U . . .
C14 C 0.27722(16) 0.34197(17) 0.47211(10) 0.0587(5) Uani 1 1 d . U . . .
H14 H 0.335532 0.355196 0.477397 0.07 Uiso 1 1 calc R U . . .
C52 C 0.06716(14) 0.88035(17) 0.28518(12) 0.0595(6) Uani 1 1 d . . . . .
H52A H 0.066664 0.89291 0.327839 0.071 Uiso 1 1 calc R U . . .
H52B H 0.036099 0.822994 0.273173 0.071 Uiso 1 1 calc R U . . .
C28 C 0.12922(18) 0.71000(16) 0.12513(9) 0.0615(6) Uani 1 1 d . . . . .
H28 H 0.10771 0.731345 0.085585 0.074 Uiso 1 1 calc R U . . .
C12 C 0.50048(16) 0.26173(19) 0.45326(12) 0.0670(6) Uani 1 1 d . . . . .
H12 H 0.484218 0.297776 0.483679 0.08 Uiso 1 1 calc R U . . .
C23 C 0.1597(2) 0.79584(17) 0.44758(11) 0.0672(5) Uani 1 1 d . U . . .
H23 H 0.183378 0.845331 0.472283 0.081 Uiso 1 1 calc R U . . .
C51 C 0.02848(15) 0.95904(16) 0.24563(13) 0.0620(6) Uani 1 1 d . . . . .
H51A H -0.033284 0.952268 0.233439 0.074 Uiso 1 1 calc R U . . .
H51B H 0.041592 1.01835 0.266196 0.074 Uiso 1 1 calc R U . . .
C8 C 0.48748(15) 0.21764(17) 0.35331(11) 0.0601(6) Uani 1 1 d . . . . .
H8 H 0.461621 0.222548 0.312077 0.072 Uiso 1 1 calc R U . . .
C50 C 0.07047(16) 0.95045(17) 0.19242(12) 0.0620(6) Uani 1 1 d . . . . .
H50A H 0.042372 0.903794 0.163781 0.074 Uiso 1 1 calc R U . . .
H50B H 0.07049 1.009419 0.171225 0.074 Uiso 1 1 calc R U . . .
C22 C 0.07769(19) 0.7716(2) 0.44522(11) 0.0757(6) Uani 1 1 d . U . . .
H22 H 0.044575 0.802778 0.468744 0.091 Uiso 1 1 calc R U . . .
C21 C 0.04483(15) 0.7023(3) 0.40878(11) 0.0761(7) Uani 1 1 d . U . . .
H21 H -0.012106 0.685089 0.40654 0.091 Uiso 1 1 calc R U . . .
C18 C 0.13915(16) 0.3468(2) 0.41666(11) 0.0719(7) Uani 1 1 d . U . . .
H18 H 0.099245 0.362505 0.381521 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2478(2) 0.2986(2) 0.51921(12) 0.0807(7) Uani 1 1 d . U . . .
H15 H 0.286554 0.281203 0.554544 0.097 Uiso 1 1 calc R U . . .
C53 C 0.10308(18) 0.4368(2) 0.13099(11) 0.0709(7) Uani 1 1 d . . . . .
H53C H 0.070159 0.44917 0.162261 0.085 Uiso 0.532(7) 1 calc R U P C 2
H53D H 0.100569 0.370069 0.124139 0.085 Uiso 0.532(7) 1 calc R U P C 2
H53A H 0.062598 0.475669 0.146678 0.085 Uiso 0.468(7) 1 calc R U P C 1
H53B H 0.089325 0.371556 0.134835 0.085 Uiso 0.468(7) 1 calc R U P C 1
C9 C 0.55179(19) 0.1556(2) 0.36916(14) 0.0790(8) Uani 1 1 d . . . . .
H9 H 0.568823 0.119069 0.339257 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1640(2) 0.2812(2) 0.51447(14) 0.0823(7) Uani 1 1 d . U . . .
H16 H 0.144079 0.252456 0.546315 0.099 Uiso 1 1 calc R U . . .
C11 C 0.56552(19) 0.1996(3) 0.47010(14) 0.0900(10) Uani 1 1 d . . . . .
H11 H 0.592418 0.193917 0.511086 0.108 Uiso 1 1 calc R U . . .
C10 C 0.5908(2) 0.1466(3) 0.42750(16) 0.0918(10) Uani 1 1 d . . . . .
H10 H 0.635227 0.103856 0.438694 0.11 Uiso 1 1 calc R U . . .
C45 C 0.40752(16) 0.7669(2) 0.34485(15) 0.0737(7) Uani 1 1 d . . . . .
H45A H 0.424201 0.785442 0.387428 0.088 Uiso 0.751(12) 1 calc R U P A 1
H45B H 0.390392 0.70197 0.343205 0.088 Uiso 0.751(12) 1 calc R U P A 1
H45C H 0.412597 0.711158 0.321271 0.088 Uiso 0.249(12) 1 calc R U P A 2
H45D H 0.397553 0.747226 0.38443 0.088 Uiso 0.249(12) 1 calc R U P A 2
C17 C 0.1099(2) 0.3058(3) 0.46356(14) 0.0887(9) Uani 1 1 d . U . . .
H17 H 0.051367 0.295001 0.459834 0.106 Uiso 1 1 calc R U . . .
C48 C 0.3705(3) 0.8781(4) 0.2724(3) 0.0785(15) Uani 0.751(12) 1 d . . P A 1
H48A H 0.352062 0.942061 0.274895 0.094 Uiso 0.751(12) 1 calc R U P A 1
H48B H 0.349249 0.855737 0.231044 0.094 Uiso 0.751(12) 1 calc R U P A 1
C44 C 0.2854(5) 0.6344(6) 0.5385(3) 0.0689(13) Uani 0.593(5) 1 d . U P B 1
H44A H 0.252229 0.688359 0.545813 0.083 Uiso 0.593(5) 1 calc R U P B 1
H44B H 0.327937 0.653235 0.515395 0.083 Uiso 0.593(5) 1 calc R U P B 1
C43 C 0.3254(2) 0.5899(3) 0.59578(17) 0.1001(10) Uani 1 1 d . U . . .
H43D H 0.384407 0.574148 0.594759 0.12 Uiso 0.593(5) 1 calc R U P B 1
H43E H 0.325845 0.632605 0.629515 0.12 Uiso 0.593(5) 1 calc R U P B 1
H43A H 0.36184 0.643458 0.604962 0.15 Uiso 0.407(5) 1 calc R U P B -2
H43B H 0.297256 0.578001 0.629221 0.15 Uiso 0.407(5) 1 calc R U P B -2
H43C H 0.359458 0.536797 0.589749 0.15 Uiso 0.407(5) 1 calc R U P B -2
C56 C 0.2500(9) 0.4589(8) 0.1240(6) 0.087(3) Uani 0.468(7) 1 d . . P C 1
H56A H 0.28008 0.399851 0.126151 0.104 Uiso 0.468(7) 1 calc R U P C 1
H56B H 0.29109 0.508446 0.137049 0.104 Uiso 0.468(7) 1 calc R U P C 1
C47 C 0.4626(3) 0.8725(4) 0.2874(4) 0.0953(19) Uani 0.751(12) 1 d . U P A 1
H47A H 0.486785 0.920255 0.316604 0.114 Uiso 0.751(12) 1 calc R U P A 1
H47B H 0.487072 0.87804 0.251148 0.114 Uiso 0.751(12) 1 calc R U P A 1
C42 C 0.2832(4) 0.5140(4) 0.6043(2) 0.0796(12) Uani 0.593(5) 1 d . U P B 1
H42A H 0.269441 0.513578 0.644755 0.096 Uiso 0.593(5) 1 calc R U P B 1
H42B H 0.316362 0.458714 0.599676 0.096 Uiso 0.593(5) 1 calc R U P B 1
C37A C 0.2225(6) 0.0848(5) 0.3613(4) 0.0794(15) Uani 0.436(6) 1 d . U P D 2
H37A H 0.243006 0.022575 0.355491 0.095 Uiso 0.436(6) 1 calc R U P D 2
H37B H 0.199001 0.110374 0.32113 0.095 Uiso 0.436(6) 1 calc R U P D 2
C46 C 0.4765(3) 0.7802(4) 0.3142(4) 0.097(2) Uani 0.751(12) 1 d . . P A 1
H46A H 0.475535 0.733457 0.282624 0.117 Uiso 0.751(12) 1 calc R U P A 1
H46B H 0.531253 0.776954 0.342735 0.117 Uiso 0.751(12) 1 calc R U P A 1
C40 C 0.3373(8) 0.0875(7) 0.4461(4) 0.0915(18) Uani 0.436(6) 1 d . U P D 2
H40A H 0.373428 0.131259 0.472824 0.11 Uiso 0.436(6) 1 calc R U P D 2
H40B H 0.295902 0.062039 0.468077 0.11 Uiso 0.436(6) 1 calc R U P D 2
Li5 Li 0.2232(2) 0.4837(2) 0.24207(14) 0.0458(7) Uani 1 1 d . . . . .
C54A C 0.0575(5) 0.4780(4) 0.0767(3) 0.0710(16) Uani 0.532(7) 1 d . . P C 2
H54A H 0.071663 0.542987 0.07641 0.107 Uiso 0.532(7) 1 calc R U P C 2
H54B H -0.00301 0.47117 0.074647 0.107 Uiso 0.532(7) 1 calc R U P C 2
H54C H 0.072896 0.447993 0.04196 0.107 Uiso 0.532(7) 1 calc R U P C 2
Li4 Li 0.2248(2) 0.7729(2) 0.30464(16) 0.0447(7) Uani 1 1 d . . . . .
Li2 Li 0.3185(2) 0.2618(2) 0.37466(17) 0.0508(8) Uani 1 1 d . . . . .
Li3 Li 0.2183(2) 0.5311(2) 0.42603(14) 0.0486(8) Uani 1 1 d . . . . .
C41 C 0.2037(3) 0.5186(4) 0.5556(2) 0.0747(12) Uani 0.593(5) 1 d . U P B 1
H41A H 0.182001 0.456862 0.543594 0.09 Uiso 0.593(5) 1 calc R U P B 1
H41B H 0.159188 0.554233 0.569203 0.09 Uiso 0.593(5) 1 calc R U P B 1
Li1 Li 0.4222(2) 0.4104(2) 0.37477(18) 0.0504(8) Uani 1 1 d . . . . .
C56A C 0.3228(4) 0.4352(5) 0.1322(3) 0.084(2) Uani 0.532(7) 1 d . . P C 2
H56C H 0.351737 0.41054 0.101827 0.126 Uiso 0.532(7) 1 calc R U P C 2
H56D H 0.344859 0.406056 0.170917 0.126 Uiso 0.532(7) 1 calc R U P C 2
H56E H 0.332289 0.501188 0.135752 0.126 Uiso 0.532(7) 1 calc R U P C 2
C55 C 0.1997(5) 0.4760(5) 0.0630(2) 0.090(3) Uani 0.468(7) 1 d . . P C 1
H55A H 0.209742 0.538846 0.050145 0.108 Uiso 0.468(7) 1 calc R U P C 1
H55B H 0.216456 0.432858 0.034049 0.108 Uiso 0.468(7) 1 calc R U P C 1
C41A C 0.1314(5) 0.5382(6) 0.5366(3) 0.084(2) Uani 0.407(5) 1 d . U P B -2
H41C H 0.121821 0.59316 0.559645 0.101 Uiso 0.407(5) 1 calc R U P B -2
H41D H 0.149807 0.488604 0.565845 0.101 Uiso 0.407(5) 1 calc R U P B -2
C38A C 0.1527(6) 0.0782(8) 0.3961(7) 0.138(3) Uani 0.436(6) 1 d . U P D 2
H38A H 0.11914 0.023375 0.383643 0.207 Uiso 0.436(6) 1 calc R U P D 2
H38B H 0.116656 0.132248 0.388089 0.207 Uiso 0.436(6) 1 calc R U P D 2
H38C H 0.177046 0.074646 0.439108 0.207 Uiso 0.436(6) 1 calc R U P D 2
C39 C 0.2914(6) 0.0003(5) 0.4298(5) 0.135(2) Uani 0.564(6) 1 d . U P D 1
H39A H 0.303832 -0.051308 0.404952 0.162 Uiso 0.564(6) 1 calc R U P D 1
H39B H 0.302776 -0.019052 0.472329 0.162 Uiso 0.564(6) 1 calc R U P D 1
C37 C 0.2013(4) 0.1145(5) 0.3823(5) 0.101(2) Uani 0.564(6) 1 d . U P D 1
H37C H 0.171693 0.160199 0.402457 0.122 Uiso 0.564(6) 1 calc R U P D 1
H37D H 0.173049 0.110278 0.339538 0.122 Uiso 0.564(6) 1 calc R U P D 1
C42A C 0.0508(5) 0.5115(6) 0.4977(4) 0.090(2) Uani 0.407(5) 1 d . U P B -2
H42C H 0.03109 0.560698 0.469188 0.135 Uiso 0.407(5) 1 calc R U P B -2
H42D H 0.009044 0.500242 0.522474 0.135 Uiso 0.407(5) 1 calc R U P B -2
H42E H 0.058905 0.455862 0.475725 0.135 Uiso 0.407(5) 1 calc R U P B -2
C40A C 0.3913(10) 0.0108(8) 0.4289(8) 0.187(5) Uani 0.436(6) 1 d . U P D 2
H40C H 0.377148 0.001516 0.385324 0.281 Uiso 0.436(6) 1 calc R U P D 2
H40D H 0.380529 -0.045556 0.449206 0.281 Uiso 0.436(6) 1 calc R U P D 2
H40E H 0.450843 0.027104 0.440953 0.281 Uiso 0.436(6) 1 calc R U P D 2
C54 C 0.1111(7) 0.4640(5) 0.0641(3) 0.081(2) Uani 0.468(7) 1 d . . P C 1
H54D H 0.086725 0.415281 0.03574 0.097 Uiso 0.468(7) 1 calc R U P C 1
H54E H 0.080048 0.521246 0.05195 0.097 Uiso 0.468(7) 1 calc R U P C 1
C46A C 0.4848(8) 0.8144(12) 0.3539(9) 0.085(5) Uani 0.249(12) 1 d . . P A 2
H46C H 0.527035 0.780253 0.336767 0.101 Uiso 0.249(12) 1 calc R U P A 2
H46D H 0.507258 0.82514 0.397079 0.101 Uiso 0.249(12) 1 calc R U P A 2
C47A C 0.4624(14) 0.9019(16) 0.3214(13) 0.118(7) Uani 0.249(12) 1 d . U P A 2
H47C H 0.489193 0.904618 0.28603 0.142 Uiso 0.249(12) 1 calc R U P A 2
H47D H 0.483951 0.953613 0.348118 0.142 Uiso 0.249(12) 1 calc R U P A 2
C48A C 0.3686(12) 0.9102(14) 0.3013(12) 0.098(6) Uani 0.249(12) 1 d . U P A 2
H48C H 0.352701 0.923547 0.257835 0.118 Uiso 0.249(12) 1 calc R U P A 2
H48D H 0.345811 0.9585 0.323887 0.118 Uiso 0.249(12) 1 calc R U P A 2
O3A O 0.3377(19) 0.816(2) 0.3157(9) 0.047(5) Uani 0.249(12) 1 d . U P A 2
C38 C 0.2037(6) 0.0289(6) 0.4107(5) 0.137(2) Uani 0.564(6) 1 d . U P D 1
H38D H 0.172345 -0.016553 0.382647 0.165 Uiso 0.564(6) 1 calc R U P D 1
H38E H 0.176855 0.033242 0.446016 0.165 Uiso 0.564(6) 1 calc R U P D 1
O2A O 0.1952(4) 0.5564(7) 0.5071(3) 0.0654(14) Uani 0.407(5) 1 d . U P B -2
C44A C 0.2573(8) 0.6082(9) 0.5368(6) 0.082(2) Uani 0.407(5) 1 d . U P B -2
H44C H 0.229197 0.665196 0.545264 0.099 Uiso 0.407(5) 1 calc R U P B -2
H44D H 0.2905 0.624587 0.506361 0.099 Uiso 0.407(5) 1 calc R U P B -2
C55A C 0.2351(6) 0.4176(8) 0.1148(5) 0.083(3) Uani 0.532(7) 1 d . . P C 2
H55C H 0.225503 0.350913 0.112662 0.099 Uiso 0.532(7) 1 calc R U P C 2
H55D H 0.213758 0.443306 0.074329 0.099 Uiso 0.532(7) 1 calc R U P C 2
C39A C 0.3430(6) 0.0795(6) 0.4220(5) 0.1085(19) Uani 0.564(6) 1 d . U P D 1
H39C H 0.368055 0.107028 0.46125 0.13 Uiso 0.564(6) 1 calc R U P D 1
H39D H 0.388791 0.061878 0.401425 0.13 Uiso 0.564(6) 1 calc R U P D 1



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.7308(4) . ?
Ni1 C2 1.9584(18) . ?
Ni1 C1 1.9512(18) . ?
Ni1 C31 1.9702(18) . ?
Ni1 C13 1.9683(19) . ?
Ni1 Li5 2.561(3) . ?
Ni1 Li2 2.533(3) . ?
Ni1 Li3 2.582(3) . ?
Ni1 Li1 2.552(4) . ?
Ni2 C2 1.9450(17) . ?
Ni2 C19 1.9558(18) . ?
Ni2 C25 1.9649(18) . ?
Ni2 C1 1.9537(17) . ?
Ni2 Li5 2.569(3) . ?
Ni2 Li4 2.538(3) . ?
Ni2 Li3 2.592(3) . ?
O4 C49 1.446(3) . ?
O4 C52 1.443(3) . ?
O4 Li4 1.926(3) . ?
O5 C53 1.426(3) . ?
O5 C56 1.370(14) . ?
O5 Li5 1.939(3) . ?
O5 C55A 1.463(9) . ?
O3 C45 1.452(11) . ?
O3 C48 1.407(10) . ?
O3 Li4 1.970(10) . ?
O1 C37A 1.388(8) . ?
O1 C40 1.566(9) . ?
O1 Li2 1.911(4) . ?
O1 C37 1.464(7) . ?
O1 C39A 1.337(8) . ?
C2 C1 1.436(2) . ?
C2 C3 1.431(3) . ?
C2 Li5 2.193(4) . ?
C2 Li1 2.384(4) . ?
C19 C24 1.407(3) . ?
C19 C20 1.412(3) . ?
C19 Li4 2.386(4) . ?
C19 Li3 2.437(4) . ?
C25 C30 1.412(3) . ?
C25 C26 1.413(3) . ?
C25 Li5 2.426(4) . ?
C25 Li4 2.310(4) . ?
C1 C6 1.429(3) . ?
C1 Li3 2.196(4) . ?
C1 Li1 2.394(4) . ?
C31 C36 1.409(3) . ?
C31 C32 1.411(3) . ?
C31 Li5 2.479(4) . ?
C31 Li2 2.406(4) . ?
O2 C44 1.443(7) . ?
O2 Li3 1.890(5) . ?
O2 C41 1.424(6) . ?
C3 H3 0.95 . ?
C3 C4 1.390(3) . ?
C3 Li1 2.351(4) . ?
C6 H6 0.95 . ?
C6 C5 1.385(3) . ?
C6 Li1 2.347(4) . ?
C13 C14 1.394(3) . ?
C13 C18 1.408(3) . ?
C13 Li2 2.505(4) . ?
C13 Li3 2.426(4) . ?
C30 H30 0.95 . ?
C30 C29 1.388(3) . ?
C26 H26 0.95 . ?
C26 C27 1.392(3) . ?
C36 H36 0.95 . ?
C36 C35 1.387(3) . ?
C32 H32 0.95 . ?
C32 C33 1.391(3) . ?
C32 Li2 2.734(4) . ?
C4 H4 0.95 . ?
C4 C5 1.417(3) . ?
C4 Li1 2.302(4) . ?
C5 H5 0.95 . ?
C5 Li1 2.294(4) . ?
C24 H24 0.95 . ?
C24 C23 1.402(3) . ?
C24 Li4 2.576(4) . ?
C20 H20 0.95 . ?
C20 C21 1.387(3) . ?
C35 H35 0.95 . ?
C35 C34 1.374(3) . ?
C27 H27 0.95 . ?
C27 C28 1.384(3) . ?
C34 H34 0.95 . ?
C34 C33 1.379(3) . ?
C7 C12 1.393(3) . ?
C7 C8 1.404(3) . ?
C7 Li2 2.222(4) . ?
C7 Li1 2.101(4) . ?
C29 H29 0.95 . ?
C29 C28 1.381(4) . ?
C33 H33 0.95 . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C49 C50 1.507(3) . ?
C14 H14 0.95 . ?
C14 C15 1.411(3) . ?
C14 Li2 2.712(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C52 C51 1.519(3) . ?
C28 H28 0.95 . ?
C12 H12 0.95 . ?
C12 C11 1.388(4) . ?
C23 H23 0.95 . ?
C23 C22 1.369(4) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 C50 1.511(4) . ?
C8 H8 0.95 . ?
C8 C9 1.377(3) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C22 H22 0.95 . ?
C22 C21 1.350(5) . ?
C21 H21 0.95 . ?
C18 H18 0.95 . ?
C18 C17 1.390(4) . ?
C15 H15 0.95 . ?
C15 C16 1.367(5) . ?
C53 H53C 0.99 . ?
C53 H53D 0.99 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 C54A 1.439(6) . ?
C53 C54 1.604(7) . ?
C9 H9 0.95 . ?
C9 C10 1.357(5) . ?
C16 H16 0.95 . ?
C16 C17 1.353(5) . ?
C11 H11 0.95 . ?
C11 C10 1.369(5) . ?
C10 H10 0.95 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C45 H45C 0.99 . ?
C45 H45D 0.99 . ?
C45 C46 1.449(5) . ?
C45 C46A 1.414(13) . ?
C45 O3A 1.39(3) . ?
C17 H17 0.95 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C48 C47 1.468(7) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C44 C43 1.484(8) . ?
C43 H43D 0.99 . ?
C43 H43E 0.99 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C43 C42 1.342(7) . ?
C43 C44A 1.580(12) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C56 C55 1.482(15) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 C46 1.482(7) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C42 C41 1.523(7) . ?
C37A H37A 0.99 . ?
C37A H37B 0.99 . ?
C37A C38A 1.511(15) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C40 C40A 1.525(17) . ?
C54A H54A 0.98 . ?
C54A H54B 0.98 . ?
C54A H54C 0.98 . ?
Li4 O3A 1.91(3) . ?
Li2 Li1 2.754(5) . ?
Li3 O2A 1.993(7) . ?
Li3 C44A 2.718(15) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C56A H56C 0.98 . ?
C56A H56D 0.98 . ?
C56A H56E 0.98 . ?
C56A C55A 1.423(12) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C55 C54 1.455(13) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C41A C42A 1.476(12) . ?
C41A O2A 1.369(10) . ?
C38A H38A 0.98 . ?
C38A H38B 0.98 . ?
C38A H38C 0.98 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C39 C38 1.464(13) . ?
C39 C39A 1.464(11) . ?
C37 H37C 0.99 . ?
C37 H37D 0.99 . ?
C37 C38 1.409(9) . ?
C42A H42C 0.98 . ?
C42A H42D 0.98 . ?
C42A H42E 0.98 . ?
C40A H40C 0.98 . ?
C40A H40D 0.98 . ?
C40A H40E 0.98 . ?
C54 H54D 0.99 . ?
C54 H54E 0.99 . ?
C46A H46C 0.99 . ?
C46A H46D 0.99 . ?
C46A C47A 1.49(3) . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C47A C48A 1.50(3) . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?
C48A O3A 1.53(3) . ?
C38 H38D 0.99 . ?
C38 H38E 0.99 . ?
O2A C44A 1.331(13) . ?
C44A H44C 0.99 . ?
C44A H44D 0.99 . ?
C55A H55C 0.99 . ?
C55A H55D 0.99 . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ni1 Ni2 45.40(5) . . ?
C2 Ni1 C31 106.22(7) . . ?
C2 Ni1 C13 149.02(8) . . ?
C2 Ni1 Li5 56.16(9) . . ?
C2 Ni1 Li2 122.85(10) . . ?
C2 Ni1 Li3 92.70(10) . . ?
C2 Ni1 Li1 62.17(10) . . ?
C1 Ni1 Ni2 45.66(5) . . ?
C1 Ni1 C2 43.08(7) . . ?
C1 Ni1 C31 148.74(8) . . ?
C1 Ni1 C13 106.07(8) . . ?
C1 Ni1 Li5 92.96(9) . . ?
C1 Ni1 Li2 122.83(10) . . ?
C1 Ni1 Li3 55.87(10) . . ?
C1 Ni1 Li1 62.55(9) . . ?
C31 Ni1 Ni2 122.28(5) . . ?
C31 Ni1 Li5 64.81(9) . . ?
C31 Ni1 Li2 63.13(10) . . ?
C31 Ni1 Li3 151.11(10) . . ?
C31 Ni1 Li1 101.22(10) . . ?
C13 Ni1 Ni2 120.04(6) . . ?
C13 Ni1 C31 103.95(8) . . ?
C13 Ni1 Li5 148.09(10) . . ?
C13 Ni1 Li2 66.26(10) . . ?
C13 Ni1 Li3 62.73(9) . . ?
C13 Ni1 Li1 105.08(11) . . ?
Li5 Ni1 Ni2 57.98(8) . . ?
Li5 Ni1 Li3 111.87(11) . . ?
Li2 Ni1 Ni2 166.80(8) . . ?
Li2 Ni1 Li5 123.80(12) . . ?
Li2 Ni1 Li3 123.85(11) . . ?
Li2 Ni1 Li1 65.58(11) . . ?
Li3 Ni1 Ni2 58.32(8) . . ?
Li1 Ni1 Ni2 101.22(8) . . ?
Li1 Ni1 Li5 106.40(12) . . ?
Li1 Ni1 Li3 106.95(12) . . ?
C2 Ni2 Ni1 45.81(5) . . ?
C2 Ni2 C19 151.61(7) . . ?
C2 Ni2 C25 104.73(7) . . ?
C2 Ni2 C1 43.21(7) . . ?
C2 Ni2 Li5 56.10(9) . . ?
C2 Ni2 Li4 131.99(9) . . ?
C2 Ni2 Li3 92.73(9) . . ?
C19 Ni2 Ni1 119.02(5) . . ?
C19 Ni2 C25 103.52(7) . . ?
C19 Ni2 Li5 144.00(10) . . ?
C19 Ni2 Li4 62.57(9) . . ?
C19 Ni2 Li3 63.00(9) . . ?
C25 Ni2 Ni1 120.17(5) . . ?
C25 Ni2 Li5 63.04(9) . . ?
C25 Ni2 Li4 60.14(10) . . ?
C25 Ni2 Li3 150.59(10) . . ?
C1 Ni2 Ni1 45.59(5) . . ?
C1 Ni2 C19 108.40(7) . . ?
C1 Ni2 C25 147.67(8) . . ?
C1 Ni2 Li5 92.66(9) . . ?
C1 Ni2 Li4 132.79(10) . . ?
C1 Ni2 Li3 55.66(10) . . ?
Li5 Ni2 Ni1 57.69(7) . . ?
Li5 Ni2 Li3 111.29(11) . . ?
Li4 Ni2 Ni1 177.71(7) . . ?
Li4 Ni2 Li5 122.21(11) . . ?
Li4 Ni2 Li3 123.05(11) . . ?
Li3 Ni2 Ni1 57.98(7) . . ?
C49 O4 Li4 121.29(16) . . ?
C52 O4 C49 109.46(16) . . ?
C52 O4 Li4 122.39(16) . . ?
C53 O5 Li5 121.31(18) . . ?
C53 O5 C55A 103.2(4) . . ?
C56 O5 C53 122.0(6) . . ?
C56 O5 Li5 116.7(6) . . ?
C55A O5 Li5 130.6(4) . . ?
C45 O3 Li4 116.6(6) . . ?
C48 O3 C45 107.7(7) . . ?
C48 O3 Li4 127.3(7) . . ?
C37A O1 C40 108.3(5) . . ?
C37A O1 Li2 131.0(4) . . ?
C40 O1 Li2 119.6(4) . . ?
C37 O1 Li2 118.2(3) . . ?
C39A O1 Li2 123.7(4) . . ?
C39A O1 C37 114.1(5) . . ?
Ni1 C2 Li5 75.95(11) . . ?
Ni1 C2 Li1 71.23(10) . . ?
Ni2 C2 Ni1 88.79(7) . . ?
Ni2 C2 Li5 76.50(11) . . ?
Ni2 C2 Li1 141.11(13) . . ?
C1 C2 Ni1 68.19(10) . . ?
C1 C2 Ni2 68.72(10) . . ?
C1 C2 Li5 129.60(16) . . ?
C1 C2 Li1 72.89(13) . . ?
C3 C2 Ni1 136.43(13) . . ?
C3 C2 Ni2 134.74(13) . . ?
C3 C2 C1 119.25(16) . . ?
C3 C2 Li5 111.15(15) . . ?
C3 C2 Li1 71.14(14) . . ?
Li5 C2 Li1 126.85(15) . . ?
Ni2 C19 Li4 70.74(10) . . ?
Ni2 C19 Li3 71.36(9) . . ?
C24 C19 Ni2 127.55(15) . . ?
C24 C19 C20 112.76(18) . . ?
C24 C19 Li4 81.13(14) . . ?
C24 C19 Li3 109.67(15) . . ?
C20 C19 Ni2 119.68(15) . . ?
C20 C19 Li4 123.91(16) . . ?
C20 C19 Li3 89.82(16) . . ?
Li4 C19 Li3 138.41(14) . . ?
Ni2 C25 Li5 70.74(9) . . ?
Ni2 C25 Li4 72.31(10) . . ?
C30 C25 Ni2 122.68(14) . . ?
C30 C25 C26 113.96(17) . . ?
C30 C25 Li5 93.71(15) . . ?
C30 C25 Li4 97.14(15) . . ?
C26 C25 Ni2 123.35(13) . . ?
C26 C25 Li5 108.05(14) . . ?
C26 C25 Li4 100.96(14) . . ?
Li4 C25 Li5 141.49(14) . . ?
Ni1 C1 Ni2 88.75(7) . . ?
Ni1 C1 Li3 76.77(11) . . ?
Ni1 C1 Li1 71.11(10) . . ?
Ni2 C1 Li3 77.07(11) . . ?
Ni2 C1 Li1 139.73(13) . . ?
C2 C1 Ni1 68.73(10) . . ?
C2 C1 Ni2 68.07(10) . . ?
C2 C1 Li3 130.54(16) . . ?
C2 C1 Li1 72.14(13) . . ?
C6 C1 Ni1 134.85(13) . . ?
C6 C1 Ni2 136.37(14) . . ?
C6 C1 C2 119.60(16) . . ?
C6 C1 Li3 109.85(16) . . ?
C6 C1 Li1 70.67(14) . . ?
Li3 C1 Li1 128.00(15) . . ?
Ni1 C31 Li5 69.20(9) . . ?
Ni1 C31 Li2 69.93(10) . . ?
C36 C31 Ni1 123.48(14) . . ?
C36 C31 C32 113.11(17) . . ?
C36 C31 Li5 107.50(14) . . ?
C36 C31 Li2 112.46(15) . . ?
C32 C31 Ni1 123.35(14) . . ?
C32 C31 Li5 97.58(15) . . ?
C32 C31 Li2 87.43(15) . . ?
Li2 C31 Li5 133.83(14) . . ?
C44 O2 Li3 126.6(4) . . ?
C41 O2 C44 102.5(4) . . ?
C41 O2 Li3 130.3(5) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 Li1 73.67(13) . . ?
C4 C3 C2 119.66(17) . . ?
C4 C3 H3 120.2 . . ?
C4 C3 Li1 70.73(15) . . ?
Li1 C3 H3 127.4 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 Li1 74.26(13) . . ?
C5 C6 C1 119.72(18) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 Li1 70.56(15) . . ?
Li1 C6 H6 127 . . ?
Ni1 C13 Li2 67.75(10) . . ?
Ni1 C13 Li3 71.12(10) . . ?
C14 C13 Ni1 124.87(16) . . ?
C14 C13 C18 113.3(2) . . ?
C14 C13 Li2 82.89(16) . . ?
C14 C13 Li3 102.49(17) . . ?
C18 C13 Ni1 121.85(16) . . ?
C18 C13 Li2 122.82(19) . . ?
C18 C13 Li3 98.62(19) . . ?
Li3 C13 Li2 132.50(14) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 C25 123.5(2) . . ?
C29 C30 H30 118.3 . . ?
C25 C26 H26 118.4 . . ?
C27 C26 C25 123.20(19) . . ?
C27 C26 H26 118.4 . . ?
C31 C36 H36 118.1 . . ?
C35 C36 C31 123.9(2) . . ?
C35 C36 H36 118.1 . . ?
C31 C32 H32 118.2 . . ?
C31 C32 Li2 61.53(12) . . ?
C33 C32 C31 123.5(2) . . ?
C33 C32 H32 118.2 . . ?
C33 C32 Li2 123.16(18) . . ?
Li2 C32 H32 85.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.87(18) . . ?
C3 C4 Li1 74.53(15) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 Li1 71.73(16) . . ?
Li1 C4 H4 126 . . ?
C6 C5 C4 120.89(18) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 Li1 74.72(15) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 Li1 72.37(15) . . ?
Li1 C5 H5 125 . . ?
C19 C24 H24 118.4 . . ?
C19 C24 Li4 66.21(13) . . ?
C23 C24 C19 123.1(2) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 Li4 129.67(18) . . ?
Li4 C24 H24 75.7 . . ?
C19 C20 H20 118.1 . . ?
C21 C20 C19 123.8(2) . . ?
C21 C20 H20 118.1 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 119.7 . . ?
C26 C27 H27 120 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120 . . ?
C35 C34 H34 120.8 . . ?
C35 C34 C33 118.5(2) . . ?
C33 C34 H34 120.8 . . ?
C12 C7 C8 113.1(2) . . ?
C12 C7 Li2 118.1(2) . . ?
C12 C7 Li1 112.9(2) . . ?
C8 C7 Li2 106.98(19) . . ?
C8 C7 Li1 122.5(2) . . ?
Li1 C7 Li2 79.09(15) . . ?
C30 C29 H29 120 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
O4 C49 H49A 110.4 . . ?
O4 C49 H49B 110.4 . . ?
O4 C49 C50 106.43(18) . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.8(2) . . ?
C13 C14 Li2 66.44(14) . . ?
C15 C14 H14 118.6 . . ?
C15 C14 Li2 127.1(2) . . ?
Li2 C14 H14 77.7 . . ?
O4 C52 H52A 110.8 . . ?
O4 C52 H52B 110.8 . . ?
O4 C52 C51 104.66(18) . . ?
H52A C52 H52B 108.9 . . ?
C51 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.21(19) . . ?
C29 C28 H28 120.4 . . ?
C7 C12 H12 118.2 . . ?
C11 C12 C7 123.6(3) . . ?
C11 C12 H12 118.2 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C52 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C50 C51 C52 102.25(19) . . ?
C50 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.1(2) . . ?
C9 C8 H8 117.9 . . ?
C49 C50 C51 102.6(2) . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 H22 120.7 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C13 C18 H18 118 . . ?
C17 C18 C13 123.9(3) . . ?
C17 C18 H18 118 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
O5 C53 H53C 106.4 . . ?
O5 C53 H53D 106.4 . . ?
O5 C53 H53A 112.8 . . ?
O5 C53 H53B 112.8 . . ?
O5 C53 C54A 123.7(4) . . ?
O5 C53 C54 94.8(4) . . ?
H53C C53 H53D 106.5 . . ?
H53A C53 H53B 110.2 . . ?
C54A C53 H53C 106.4 . . ?
C54A C53 H53D 106.4 . . ?
C54 C53 H53A 112.8 . . ?
C54 C53 H53B 112.8 . . ?
C8 C9 H9 120 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 H16 120.6 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
O3 C45 H45A 110.5 . . ?
O3 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
H45C C45 H45D 107.5 . . ?
C46 C45 O3 106.2(5) . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
C46A C45 H45C 108.4 . . ?
C46A C45 H45D 108.4 . . ?
O3A C45 H45C 108.4 . . ?
O3A C45 H45D 108.4 . . ?
O3A C45 C46A 115.5(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
O3 C48 H48A 110.2 . . ?
O3 C48 H48B 110.2 . . ?
O3 C48 C47 107.7(6) . . ?
H48A C48 H48B 108.5 . . ?
C47 C48 H48A 110.2 . . ?
C47 C48 H48B 110.2 . . ?
O2 C44 H44A 111.2 . . ?
O2 C44 H44B 111.2 . . ?
O2 C44 C43 103.0(6) . . ?
H44A C44 H44B 109.1 . . ?
C43 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C44 C43 H43D 109.6 . . ?
C44 C43 H43E 109.6 . . ?
H43D C43 H43E 108.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 C44 110.2(4) . . ?
C42 C43 H43D 109.6 . . ?
C42 C43 H43E 109.6 . . ?
C44A C43 H43A 109.5 . . ?
C44A C43 H43B 109.5 . . ?
C44A C43 H43C 109.5 . . ?
O5 C56 H56A 111.6 . . ?
O5 C56 H56B 111.6 . . ?
O5 C56 C55 101.1(9) . . ?
H56A C56 H56B 109.4 . . ?
C55 C56 H56A 111.6 . . ?
C55 C56 H56B 111.6 . . ?
C48 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
C48 C47 C46 102.1(4) . . ?
H47A C47 H47B 109.2 . . ?
C46 C47 H47A 111.3 . . ?
C46 C47 H47B 111.3 . . ?
C43 C42 H42A 111 . . ?
C43 C42 H42B 111 . . ?
C43 C42 C41 103.9(4) . . ?
H42A C42 H42B 109 . . ?
C41 C42 H42A 111 . . ?
C41 C42 H42B 111 . . ?
O1 C37A H37A 108.6 . . ?
O1 C37A H37B 108.6 . . ?
O1 C37A C38A 114.5(7) . . ?
H37A C37A H37B 107.6 . . ?
C38A C37A H37A 108.6 . . ?
C38A C37A H37B 108.6 . . ?
C45 C46 C47 104.6(4) . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
O1 C40 H40A 109.7 . . ?
O1 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40A C40 O1 110.0(9) . . ?
C40A C40 H40A 109.7 . . ?
C40A C40 H40B 109.7 . . ?
Ni1 Li5 Ni2 64.32(8) . . ?
O5 Li5 Ni1 147.55(18) . . ?
O5 Li5 Ni2 147.45(17) . . ?
O5 Li5 C2 147.7(2) . . ?
O5 Li5 C25 101.23(15) . . ?
O5 Li5 C31 101.57(15) . . ?
C2 Li5 Ni1 47.89(8) . . ?
C2 Li5 Ni2 47.40(8) . . ?
C2 Li5 C25 84.03(13) . . ?
C2 Li5 C31 84.29(12) . . ?
C25 Li5 Ni1 110.10(13) . . ?
C25 Li5 Ni2 46.22(7) . . ?
C25 Li5 C31 153.13(17) . . ?
C31 Li5 Ni1 45.99(7) . . ?
C31 Li5 Ni2 109.92(13) . . ?
C53 C54A H54A 109.5 . . ?
C53 C54A H54B 109.5 . . ?
C53 C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
Ni2 Li4 C24 72.57(10) . . ?
O4 Li4 Ni2 148.09(17) . . ?
O4 Li4 O3 104.1(3) . . ?
O4 Li4 C19 115.78(16) . . ?
O4 Li4 C25 112.05(17) . . ?
O4 Li4 C24 105.25(16) . . ?
O3 Li4 Ni2 107.4(3) . . ?
O3 Li4 C19 125.1(3) . . ?
O3 Li4 C25 116.9(3) . . ?
O3 Li4 C24 103.1(3) . . ?
C19 Li4 Ni2 46.69(7) . . ?
C19 Li4 C24 32.66(8) . . ?
C25 Li4 Ni2 47.54(8) . . ?
C25 Li4 C19 81.94(12) . . ?
C25 Li4 C24 114.24(14) . . ?
O3A Li4 Ni2 104.3(9) . . ?
O3A Li4 O4 107.3(9) . . ?
O3A Li4 C19 122.4(8) . . ?
O3A Li4 C25 115.5(8) . . ?
O3A Li4 C24 101.5(6) . . ?
Ni1 Li2 C32 69.02(10) . . ?
Ni1 Li2 C14 69.49(10) . . ?
Ni1 Li2 Li1 57.54(10) . . ?
O1 Li2 Ni1 145.56(19) . . ?
O1 Li2 C31 114.05(18) . . ?
O1 Li2 C13 109.27(18) . . ?
O1 Li2 C32 109.42(17) . . ?
O1 Li2 C7 108.22(17) . . ?
O1 Li2 C14 99.81(17) . . ?
O1 Li2 Li1 156.5(2) . . ?
C31 Li2 Ni1 46.94(8) . . ?
C31 Li2 C13 78.33(12) . . ?
C31 Li2 C32 31.04(8) . . ?
C31 Li2 C14 108.72(14) . . ?
C31 Li2 Li1 85.58(14) . . ?
C13 Li2 Ni1 45.99(8) . . ?
C13 Li2 C32 108.46(14) . . ?
C13 Li2 C14 30.68(8) . . ?
C13 Li2 Li1 86.43(14) . . ?
C32 Li2 Li1 80.40(14) . . ?
C7 Li2 Ni1 106.06(15) . . ?
C7 Li2 C31 121.07(18) . . ?
C7 Li2 C13 123.25(17) . . ?
C7 Li2 C32 97.15(15) . . ?
C7 Li2 C14 102.17(16) . . ?
C7 Li2 Li1 48.52(11) . . ?
C14 Li2 C32 137.60(15) . . ?
C14 Li2 Li1 84.77(14) . . ?
Ni1 Li3 Ni2 63.71(7) . . ?
Ni1 Li3 C44A 147.6(3) . . ?
Ni2 Li3 C44A 126.6(3) . . ?
C19 Li3 Ni1 107.83(12) . . ?
C19 Li3 Ni2 45.64(7) . . ?
C19 Li3 C44A 93.8(3) . . ?
C1 Li3 Ni1 47.35(8) . . ?
C1 Li3 Ni2 47.27(8) . . ?
C1 Li3 C19 86.20(13) . . ?
C1 Li3 C13 85.15(13) . . ?
C1 Li3 C44A 112.9(3) . . ?
O2 Li3 Ni1 146.3(3) . . ?
O2 Li3 Ni2 138.7(3) . . ?
O2 Li3 C19 102.3(2) . . ?
O2 Li3 C1 122.0(3) . . ?
O2 Li3 C13 109.0(2) . . ?
C13 Li3 Ni1 46.15(7) . . ?
C13 Li3 Ni2 109.07(13) . . ?
C13 Li3 C19 147.32(17) . . ?
C13 Li3 C44A 118.5(3) . . ?
O2A Li3 Ni1 150.9(3) . . ?
O2A Li3 Ni2 145.1(3) . . ?
O2A Li3 C19 101.2(3) . . ?
O2A Li3 C1 139.5(3) . . ?
O2A Li3 C13 105.8(3) . . ?
O2A Li3 C44A 27.8(3) . . ?
O2 C41 C42 102.8(5) . . ?
O2 C41 H41A 111.2 . . ?
O2 C41 H41B 111.2 . . ?
C42 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
Ni1 Li1 Li2 56.88(11) . . ?
C2 Li1 Ni1 46.60(8) . . ?
C2 Li1 C1 34.97(8) . . ?
C2 Li1 Li2 100.38(15) . . ?
C1 Li1 Ni1 46.34(8) . . ?
C1 Li1 Li2 99.91(15) . . ?
C3 Li1 Ni1 79.96(11) . . ?
C3 Li1 C2 35.19(8) . . ?
C3 Li1 C1 62.84(11) . . ?
C3 Li1 Li2 124.33(17) . . ?
C6 Li1 Ni1 79.23(12) . . ?
C6 Li1 C2 63.11(10) . . ?
C6 Li1 C1 35.07(8) . . ?
C6 Li1 C3 74.43(12) . . ?
C6 Li1 Li2 122.51(18) . . ?
C4 Li1 Ni1 109.02(14) . . ?
C4 Li1 C2 62.70(11) . . ?
C4 Li1 C1 73.81(12) . . ?
C4 Li1 C3 34.74(9) . . ?
C4 Li1 C6 63.23(12) . . ?
C4 Li1 Li2 158.86(19) . . ?
C5 Li1 Ni1 108.71(14) . . ?
C5 Li1 C2 74.28(12) . . ?
C5 Li1 C1 62.51(11) . . ?
C5 Li1 C3 63.40(12) . . ?
C5 Li1 C6 34.71(9) . . ?
C5 Li1 C4 35.90(10) . . ?
C5 Li1 Li2 156.8(2) . . ?
C7 Li1 Ni1 109.26(16) . . ?
C7 Li1 C2 148.4(2) . . ?
C7 Li1 C1 148.0(2) . . ?
C7 Li1 C3 143.0(2) . . ?
C7 Li1 C6 141.7(2) . . ?
C7 Li1 C4 137.89(19) . . ?
C7 Li1 C5 137.19(19) . . ?
C7 Li1 Li2 52.39(12) . . ?
H56C C56A H56D 109.5 . . ?
H56C C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56C 109.5 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C54 C55 C56 108.8(7) . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H41C C41A H41D 107.5 . . ?
C42A C41A H41C 108.5 . . ?
C42A C41A H41D 108.5 . . ?
O2A C41A H41C 108.5 . . ?
O2A C41A H41D 108.5 . . ?
O2A C41A C42A 115.1(7) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
H39A C39 H39B 108.6 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
C38 C39 C39A 106.5(6) . . ?
C39A C39 H39A 110.4 . . ?
C39A C39 H39B 110.4 . . ?
O1 C37 H37C 111.1 . . ?
O1 C37 H37D 111.1 . . ?
H37C C37 H37D 109 . . ?
C38 C37 O1 103.4(6) . . ?
C38 C37 H37C 111.1 . . ?
C38 C37 H37D 111.1 . . ?
C41A C42A H42C 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42C C42A H42D 109.5 . . ?
H42C C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40 C40A H40C 109.5 . . ?
C40 C40A H40D 109.5 . . ?
C40 C40A H40E 109.5 . . ?
H40C C40A H40D 109.5 . . ?
H40C C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C53 C54 H54D 110 . . ?
C53 C54 H54E 110 . . ?
C55 C54 C53 108.6(5) . . ?
C55 C54 H54D 110 . . ?
C55 C54 H54E 110 . . ?
H54D C54 H54E 108.4 . . ?
C45 C46A H46C 111.1 . . ?
C45 C46A H46D 111.1 . . ?
C45 C46A C47A 103.4(12) . . ?
H46C C46A H46D 109 . . ?
C47A C46A H46C 111.1 . . ?
C47A C46A H46D 111.1 . . ?
C46A C47A H47C 109.5 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A C48A 110.5(15) . . ?
H47C C47A H47D 108.1 . . ?
C48A C47A H47C 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C47A C48A H48C 111.3 . . ?
C47A C48A H48D 111.3 . . ?
C47A C48A O3A 102.6(18) . . ?
H48C C48A H48D 109.2 . . ?
O3A C48A H48C 111.3 . . ?
O3A C48A H48D 111.3 . . ?
C45 O3A Li4 124.3(19) . . ?
C45 O3A C48A 107(2) . . ?
C48A O3A Li4 128(2) . . ?
C39 C38 H38D 109.9 . . ?
C39 C38 H38E 109.9 . . ?
C37 C38 C39 109.0(7) . . ?
C37 C38 H38D 109.9 . . ?
C37 C38 H38E 109.9 . . ?
H38D C38 H38E 108.3 . . ?
C41A O2A Li3 136.2(6) . . ?
C44A O2A Li3 108.0(7) . . ?
C44A O2A C41A 115.7(8) . . ?
C43 C44A H44C 104.4 . . ?
C43 C44A H44D 104.4 . . ?
O2A C44A C43 131.4(10) . . ?
O2A C44A H44C 104.4 . . ?
O2A C44A H44D 104.4 . . ?
H44C C44A H44D 105.6 . . ?
O5 C55A H55C 109.3 . . ?
O5 C55A H55D 109.3 . . ?
C56A C55A O5 111.6(7) . . ?
C56A C55A H55C 109.3 . . ?
C56A C55A H55D 109.3 . . ?
H55C C55A H55D 108 . . ?
O1 C39A C39 105.2(7) . . ?
O1 C39A H39C 110.7 . . ?
O1 C39A H39D 110.7 . . ?
C39 C39A H39C 110.7 . . ?
C39 C39A H39D 110.7 . . ?
H39C C39A H39D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C2 C1 Ni2 -97.55(6) . . . . ?
Ni1 C2 C1 C6 130.48(17) . . . . ?
Ni1 C2 C1 Li3 -48.99(17) . . . . ?
Ni1 C2 C1 Li1 76.14(10) . . . . ?
Ni1 C2 C3 C4 -87.3(2) . . . . ?
Ni1 C2 C3 Li1 -31.53(19) . . . . ?
Ni1 C1 C6 C5 89.6(2) . . . . ?
Ni1 C1 C6 Li1 33.6(2) . . . . ?
Ni1 C31 C36 C35 -178.35(16) . . . . ?
Ni1 C31 C32 C33 176.63(18) . . . . ?
Ni1 C31 C32 Li2 63.85(14) . . . . ?
Ni1 C13 C14 C15 -176.7(2) . . . . ?
Ni1 C13 C14 Li2 -56.50(16) . . . . ?
Ni1 C13 C18 C17 178.1(3) . . . . ?
Ni2 C2 C1 Ni1 97.55(6) . . . . ?
Ni2 C2 C1 C6 -131.97(17) . . . . ?
Ni2 C2 C1 Li3 48.56(17) . . . . ?
Ni2 C2 C1 Li1 173.69(12) . . . . ?
Ni2 C2 C3 C4 89.3(2) . . . . ?
Ni2 C2 C3 Li1 145.03(19) . . . . ?
Ni2 C19 C24 C23 -179.70(17) . . . . ?
Ni2 C19 C24 Li4 57.25(15) . . . . ?
Ni2 C19 C20 C21 178.6(2) . . . . ?
Ni2 C25 C30 C29 -179.30(17) . . . . ?
Ni2 C25 C26 C27 179.46(15) . . . . ?
Ni2 C1 C6 C5 -87.5(2) . . . . ?
Ni2 C1 C6 Li1 -143.5(2) . . . . ?
O4 C49 C50 C51 27.3(2) . . . . ?
O4 C52 C51 C50 34.5(3) . . . . ?
O5 C53 C54 C55 11.4(6) . . . . ?
O5 C56 C55 C54 -11.9(9) . . . . ?
O3 C45 C46 C47 26.6(7) . . . . ?
O3 C48 C47 C46 29.5(8) . . . . ?
O1 C37 C38 C39 -3.3(12) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 Li1 -55.03(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 Li1 57.19(18) . . . . ?
C19 C24 C23 C22 1.4(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C25 C30 C29 C28 0.2(4) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 Li1 56.80(17) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C1 C6 C5 Li1 -57.82(19) . . . . ?
C31 C36 C35 C34 2.1(3) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
O2 C44 C43 C42 -15.7(6) . . . . ?
C3 C2 C1 Ni1 -132.09(16) . . . . ?
C3 C2 C1 Ni2 130.36(16) . . . . ?
C3 C2 C1 C6 -1.6(2) . . . . ?
C3 C2 C1 Li3 178.92(17) . . . . ?
C3 C2 C1 Li1 -55.94(17) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 Li1 58.4(2) . . . . ?
C13 C14 C15 C16 -2.4(4) . . . . ?
C13 C18 C17 C16 -0.6(5) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
C30 C29 C28 C27 -0.1(4) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C36 C31 C32 Li2 -113.36(18) . . . . ?
C36 C35 C34 C33 -1.3(3) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
C24 C23 C22 C21 -1.5(4) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C19 C24 Li4 -123.15(18) . . . . ?
C35 C34 C33 C32 -0.4(4) . . . . ?
C7 C12 C11 C10 0.1(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C49 O4 C52 C51 -18.1(3) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C52 O4 C49 C50 -5.8(2) . . . . ?
C52 C51 C50 C49 -37.3(2) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
C12 C11 C10 C9 0.1(6) . . . . ?
C23 C22 C21 C20 0.4(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C18 C13 C14 C15 2.6(4) . . . . ?
C18 C13 C14 Li2 122.7(2) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C53 O5 C56 C55 23.8(10) . . . . ?
C53 O5 C55A C56A 177.4(7) . . . . ?
C45 O3 C48 C47 -13.7(8) . . . . ?
C45 C46A C47A C48A 9(2) . . . . ?
C48 O3 C45 C46 -8.3(8) . . . . ?
C48 C47 C46 C45 -34.0(7) . . . . ?
C44 O2 Li3 Ni1 97.7(7) . . . . ?
C44 O2 Li3 Ni2 -22.1(8) . . . . ?
C44 O2 Li3 C19 -55.4(6) . . . . ?
C44 O2 Li3 C1 37.9(7) . . . . ?
C44 O2 Li3 C13 134.2(6) . . . . ?
C44 O2 C41 C42 -41.9(6) . . . . ?
C44 C43 C42 C41 -9.8(6) . . . . ?
C43 C42 C41 O2 32.4(5) . . . . ?
C56 O5 C53 C54 -22.7(8) . . . . ?
C56 C55 C54 C53 -0.1(9) . . . . ?
C37A O1 C40 C40A 77.6(10) . . . . ?
C40 O1 C37A C38A 68.9(10) . . . . ?
Li5 O5 C53 C54A 132.5(4) . . . . ?
Li5 O5 C53 C54 158.2(3) . . . . ?
Li5 O5 C56 C55 -157.0(5) . . . . ?
Li5 O5 C55A C56A -27.8(12) . . . . ?
Li5 C2 C1 Ni1 47.90(17) . . . . ?
Li5 C2 C1 Ni2 -49.65(17) . . . . ?
Li5 C2 C1 C6 178.38(17) . . . . ?
Li5 C2 C1 Li3 -1.1(3) . . . . ?
Li5 C2 C1 Li1 124.0(2) . . . . ?
Li5 C2 C3 C4 -178.96(17) . . . . ?
Li5 C2 C3 Li1 -123.19(16) . . . . ?
Li5 C25 C30 C29 111.3(2) . . . . ?
Li5 C25 C26 C27 -102.1(2) . . . . ?
Li5 C31 C36 C35 105.4(2) . . . . ?
Li5 C31 C32 C33 -113.3(2) . . . . ?
Li5 C31 C32 Li2 133.89(14) . . . . ?
Li4 O4 C49 C50 145.8(2) . . . . ?
Li4 O4 C52 C51 -169.4(2) . . . . ?
Li4 O3 C45 C46 142.3(6) . . . . ?
Li4 O3 C48 C47 -160.2(7) . . . . ?
Li4 C19 C24 C23 123.1(2) . . . . ?
Li4 C19 C20 C21 -95.6(3) . . . . ?
Li4 C25 C30 C29 -105.8(2) . . . . ?
Li4 C25 C26 C27 103.5(2) . . . . ?
Li4 C24 C23 C22 86.5(3) . . . . ?
Li2 O1 C37A C38A -98.8(9) . . . . ?
Li2 O1 C40 C40A -113.0(8) . . . . ?
Li2 O1 C37 C38 -164.3(7) . . . . ?
Li2 O1 C39A C39 169.4(6) . . . . ?
Li2 C31 C36 C35 -98.2(2) . . . . ?
Li2 C31 C32 C33 112.8(2) . . . . ?
Li2 C13 C14 C15 -120.2(3) . . . . ?
Li2 C13 C18 C17 95.6(3) . . . . ?
Li2 C32 C33 C34 76.8(3) . . . . ?
Li2 C7 C12 C11 125.6(3) . . . . ?
Li2 C7 C8 C9 -131.2(3) . . . . ?
Li2 C14 C15 C16 -86.2(3) . . . . ?
Li3 C19 C24 C23 -98.5(2) . . . . ?
Li3 C19 C24 Li4 138.43(16) . . . . ?
Li3 C19 C20 C21 110.3(2) . . . . ?
Li3 C1 C6 C5 -179.44(18) . . . . ?
Li3 C1 C6 Li1 124.54(16) . . . . ?
Li3 O2 C44 C43 -135.9(5) . . . . ?
Li3 O2 C41 C42 129.4(5) . . . . ?
Li3 C13 C14 C15 107.8(3) . . . . ?
Li3 C13 C14 Li2 -132.04(15) . . . . ?
Li3 C13 C18 C17 -108.8(3) . . . . ?
Li3 O2A C44A C43 -116.6(13) . . . . ?
C41 O2 C44 C43 35.8(6) . . . . ?
C41 O2 Li3 Ni1 -71.6(7) . . . . ?
C41 O2 Li3 Ni2 168.6(4) . . . . ?
C41 O2 Li3 C19 135.3(5) . . . . ?
C41 O2 Li3 C1 -131.5(5) . . . . ?
C41 O2 Li3 C13 -35.2(6) . . . . ?
Li1 C2 C1 Ni1 -76.14(10) . . . . ?
Li1 C2 C1 Ni2 -173.69(12) . . . . ?
Li1 C2 C1 C6 54.34(18) . . . . ?
Li1 C2 C1 Li3 -125.1(2) . . . . ?
Li1 C2 C3 C4 -55.77(19) . . . . ?
Li1 C1 C6 C5 56.02(19) . . . . ?
Li1 C3 C4 C5 -57.0(2) . . . . ?
Li1 C6 C5 C4 58.0(2) . . . . ?
Li1 C4 C5 C6 -59.2(2) . . . . ?
Li1 C7 C12 C11 -144.8(3) . . . . ?
Li1 C7 C8 C9 141.1(3) . . . . ?
C41A O2A C44A C43 66.7(15) . . . . ?
C37 O1 C39A C39 12.3(10) . . . . ?
C42A C41A O2A Li3 -16.9(14) . . . . ?
C42A C41A O2A C44A 158.5(9) . . . . ?
C46A C45 O3A Li4 -173.7(14) . . . . ?
C46A C45 O3A C48A 1(2) . . . . ?
C46A C47A C48A O3A -8(2) . . . . ?
C47A C48A O3A C45 5(2) . . . . ?
C47A C48A O3A Li4 178.6(17) . . . . ?
O3A C45 C46A C47A -5.6(19) . . . . ?
C38 C39 C39A O1 -13.6(12) . . . . ?
C55A O5 C53 C54A -69.7(7) . . . . ?
C39A O1 C37 C38 -5.9(10) . . . . ?
C39A C39 C38 C37 10.5(14) . . . . ?


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


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

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

data_jcm00321a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2127441'
loop_
_audit_author_name
_audit_author_address
'Marina Perez-Jimenez'
;CSIC
Spain
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '2(C64 H112 Br2 Li6 Ni2 O8)'
_chemical_formula_sum            'C128 H224 Br4 Li12 Ni4 O16'
_chemical_formula_weight         2656.82
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6770(8)
_cell_length_b                   19.8681(7)
_cell_length_c                   39.5750(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.001(2)
_cell_angle_gamma                90
_cell_volume                     14683.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.7668.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            148527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.123
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean .
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21445
_reflns_number_total             32337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         32337
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+36.1842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1962
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-C64
 1.5 with sigma of 0.02
 C109-C110
 1.5 with sigma of 0.02
 C61-C63
 3 with sigma of 0.02
 C111-C112
 1.5 with sigma of 0.02
 C121-C122
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C62, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C63, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C128, C127, O16, C125, C126
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C37, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C107, C108
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C62 \\sim C61: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C63 \\sim C64: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O12 \\sim C112 \\sim C111: within 2A with sigma of 0.00001 and sigma for
terminal atoms of 0.00002 within 2A
C110 \\sim C109: within 2A with sigma of 0.00001 and sigma for terminal atoms
of 0.00002 within 2A
C128 \\sim C127 \\sim O16 \\sim C125 \\sim C126: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C38 \\sim C37 \\sim O3: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O9 \\sim C107 \\sim C108: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C79(H79A,H79B), C83(H83A,H83B), C80(H80A,H80B), C84(H84A,
 H84B), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B), C55(H55A,H55B),
 C113(H11A,H11B), C33(H33A,H33B), C97(H97A,H97B), C51(H51A,H51B), C115(H11C,
 H11D), C99(H99A,H99B), C41(H41A,H41B), C39(H39A,H39B), C105(H10A,H10B),
 C35(H35A,H35B), C53(H53A,H53B), C45(H45A,H45B), C117(H11H,H11I), C57(H57A,
 H57B), C123(H12A,H12B), C103(H10F,H10G), C119(H11J,H11K), C43(H43A,H43B),
 C47(H47A,H47B), C121(H12C,H12D), C49(H49A,H49B), C107(H10K,H10L), C101(H10M,
 H10N), C59(H59A,H59B), C125(H12K,H12L), C127(H12S,H12T), C61(H61A,H61B),
 C37(H37A,H37B), C63(H63A,H63B), C109(H10X,H10Y), C112(H11X,H11Y)
5.b Aromatic/amide H refined with riding coordinates:
 C90(H90), C70(H70), C12(H12), C6(H6), C87(H87), C86(H86), C72(H72), C66(H66),
 C26(H26), C96(H96), C89(H89), C73(H73), C32(H32), C76(H76), C8(H8), C2(H2),
 C11(H11), C69(H69), C22(H22), C5(H5), C92(H92), C88(H88), C10(H10), C25(H25),
 C4(H4), C28(H28), C31(H31), C3(H3), C67(H67), C75(H75), C24(H24), C23(H23),
 C68(H68), C74(H74), C30(H30), C93(H93), C9(H9), C29(H29), C95(H95), C94(H94)
5.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C114(H11E,H11F,H11G), C52(H52A,H52B,
 H52C), C42(H42A,H42B,H42C), C106(H10C,H10D,H10E), C34(H34A,H34B,H34C),
 C102(H10H,H10I,H10J), C36(H36A,H36B,H36C), C98(H98A,H98B,H98C), C44(H44A,H44B,
 H44C), C124(H12E,H12F,H12G), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C),
 C62(H62A,H62B,H62C), C120(H12H,H12I,H12J), C48(H48A,H48B,H48C), C116(H11L,H11M,
 H11N), C118(H11O,H11P,H11Q), C104(H10O,H10P,H10Q), C122(H12M,H12N,H12O),
 C100(H10R,H10S,H10T), C46(H46A,H46B,H46C), C64(H64A,H64B,H64C), C128(H12P,H12Q,
 H12R), C50(H50A,H50B,H50C), C40(H40A,H40B,H40C), C108(H10U,H10V,H10W),
 C38(H38A,H38B,H38C), C110(H11R,H11S,H11T), C111(H11U,H11V,H11W), C126(H12U,
 H12V,H12W)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni3 Ni 0.75647(3) 0.15552(3) 0.62273(2) 0.03079(13) Uani 1 1 d . . . . .
Ni4 Ni 0.97881(3) -0.10293(3) 0.63111(2) 0.03012(13) Uani 1 1 d . . . . .
Ni2 Ni 0.25907(3) 0.39886(3) 0.61800(2) 0.03122(13) Uani 1 1 d . . . . .
Ni1 Ni 0.47802(3) 0.66187(3) 0.62890(2) 0.03126(13) Uani 1 1 d . . . . .
Br4 Br 1.15484(3) -0.02726(3) 0.62617(2) 0.05838(16) Uani 1 1 d . . . . .
Br1 Br 0.65184(3) 0.58222(3) 0.63943(2) 0.05859(16) Uani 1 1 d . . . . .
Br2 Br 0.07971(3) 0.46406(3) 0.59878(2) 0.05639(15) Uani 1 1 d . . . . .
Br3 Br 0.57978(3) 0.08976(3) 0.63378(2) 0.05862(16) Uani 1 1 d . . . . .
O5 O 0.40662(19) 0.27733(17) 0.62817(10) 0.0522(9) Uani 1 1 d . . . . .
O15 O 1.0835(2) 0.00457(18) 0.71044(9) 0.0587(10) Uani 1 1 d . . . . .
O7 O 0.1798(2) 0.48251(19) 0.52218(9) 0.0563(9) Uani 1 1 d . . . . .
O10 O 0.8990(2) 0.27976(18) 0.60800(10) 0.0599(10) Uani 1 1 d . . . . .
O1 O 0.5584(2) 0.56628(18) 0.71979(10) 0.0634(11) Uani 1 1 d . . . . .
O4 O 0.4767(3) 0.88340(19) 0.62859(11) 0.0660(11) Uani 1 1 d . . . . .
O6 O 0.2852(2) 0.17577(18) 0.62198(10) 0.0614(10) Uani 1 1 d . . . . .
O14 O 0.9913(2) -0.32331(18) 0.63638(11) 0.0645(11) Uani 1 1 d . . . . .
O9 O 0.6757(2) 0.0973(2) 0.71815(10) 0.0682(12) Uani 1 1 d . U . . .
O2 O 0.6020(2) 0.5904(2) 0.54688(11) 0.0747(13) Uani 1 1 d . . . . .
O13 O 0.8497(2) -0.2411(2) 0.64852(12) 0.0662(11) Uani 1 1 d . . . . .
C14 C 0.4502(2) 0.5768(2) 0.60761(11) 0.0347(10) Uani 1 1 d . . . . .
H14 H 0.488(3) 0.549(2) 0.5970(12) 0.042 Uiso 1 1 d . U . . .
O11 O 0.7693(3) 0.37397(19) 0.61026(12) 0.0745(13) Uani 1 1 d . . . . .
C13 C 0.4459(2) 0.5731(2) 0.64398(11) 0.0339(9) Uani 1 1 d . . . . .
H13 H 0.477(3) 0.538(2) 0.6540(12) 0.041 Uiso 1 1 d . U . . .
O3 O 0.3432(2) 0.7962(2) 0.63580(16) 0.0917(16) Uani 1 1 d . U . . .
C18 C 0.2774(3) 0.4893(2) 0.63728(12) 0.0373(10) Uani 1 1 d . . . . .
H18 H 0.230(3) 0.520(2) 0.6451(12) 0.045 Uiso 1 1 d . U . . .
C15 C 0.3846(2) 0.5705(2) 0.58451(11) 0.0365(10) Uani 1 1 d . . . . .
H15A H 0.3975 0.5850 0.5615 0.044 Uiso 1 1 calc R U . . .
H15B H 0.3470 0.6013 0.5926 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5020(2) 0.7206(2) 0.59090(11) 0.0349(10) Uani 1 1 d . . . . .
C78 C 0.7787(3) 0.0634(2) 0.60939(11) 0.0343(10) Uani 1 1 d . . . . .
H78 H 0.738(3) 0.033(2) 0.6025(12) 0.041 Uiso 1 1 d . U . . .
C77 C 0.7837(3) 0.0707(2) 0.64584(11) 0.0350(10) Uani 1 1 d . . . . .
H77 H 0.747(3) 0.041(2) 0.6588(12) 0.042 Uiso 1 1 d . U . . .
C85 C 1.0062(2) -0.1511(2) 0.67273(11) 0.0337(9) Uani 1 1 d . . . . .
C71 C 0.7439(3) 0.2236(2) 0.65827(11) 0.0355(10) Uani 1 1 d . . . . .
C79 C 0.8422(3) 0.0523(2) 0.58690(11) 0.0367(10) Uani 1 1 d . . . . .
H79A H 0.8791 0.0864 0.5925 0.044 Uiso 1 1 calc R U . . .
H79B H 0.8267 0.0599 0.5632 0.044 Uiso 1 1 calc R U . . .
C91 C 0.9927(3) -0.1647(2) 0.59277(11) 0.0374(10) Uani 1 1 d . . . . .
C82 C 0.9525(3) -0.0116(2) 0.64571(11) 0.0334(9) Uani 1 1 d . . . . .
H82 H 0.993(3) 0.017(2) 0.6524(12) 0.040 Uiso 1 1 d . U . . .
C83 C 0.8881(3) -0.0028(2) 0.66796(11) 0.0365(10) Uani 1 1 d . . . . .
H83A H 0.9028 -0.0112 0.6917 0.044 Uiso 1 1 calc R U . . .
H83B H 0.8517 -0.0369 0.6616 0.044 Uiso 1 1 calc R U . . .
O16 O 1.0753(3) -0.0220(3) 0.54138(11) 0.0895(15) Uani 1 1 d . U . . .
C17 C 0.2835(2) 0.4892(2) 0.60051(11) 0.0346(10) Uani 1 1 d . . . . .
H17 H 0.247(3) 0.517(2) 0.5904(12) 0.041 Uiso 1 1 d . U . . .
C81 C 0.9475(3) -0.0190(2) 0.60930(11) 0.0353(10) Uani 1 1 d . . . . .
H81 H 0.984(3) 0.013(2) 0.5973(12) 0.042 Uiso 1 1 d . U . . .
C80 C 0.8768(3) -0.0186(2) 0.58961(11) 0.0376(10) Uani 1 1 d . . . . .
H80A H 0.8429 -0.0494 0.6008 0.045 Uiso 1 1 calc R U . . .
H80B H 0.8849 -0.0360 0.5666 0.045 Uiso 1 1 calc R U . . .
C84 C 0.8534(3) 0.0683(2) 0.66549(11) 0.0387(11) Uani 1 1 d . . . . .
H84A H 0.8451 0.0851 0.6886 0.046 Uiso 1 1 calc R U . . .
H84B H 0.8877 0.0993 0.6547 0.046 Uiso 1 1 calc R U . . .
C65 C 0.7331(3) 0.2013(2) 0.58005(11) 0.0370(10) Uani 1 1 d . . . . .
C90 C 1.0764(3) -0.1748(2) 0.67958(12) 0.0406(11) Uani 1 1 d . . . . .
H90 H 1.1114 -0.1691 0.6627 0.049 Uiso 1 1 calc R U . . .
C70 C 0.7802(3) 0.2069(2) 0.55225(12) 0.0424(11) Uani 1 1 d . . . . .
H70 H 0.8274 0.1896 0.5549 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3539(2) 0.4980(2) 0.58273(11) 0.0359(10) Uani 1 1 d . . . . .
H16A H 0.3471 0.4854 0.5587 0.043 Uiso 1 1 calc R U . . .
H16B H 0.3894 0.4667 0.5929 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2381(2) 0.3419(2) 0.65737(11) 0.0353(10) Uani 1 1 d . . . . .
C1 C 0.4994(3) 0.7149(2) 0.66993(11) 0.0358(10) Uani 1 1 d . . . . .
C19 C 0.3405(3) 0.4970(2) 0.66145(11) 0.0391(11) Uani 1 1 d . . . . .
H19A H 0.3775 0.4637 0.6553 0.047 Uiso 1 1 calc R U . . .
H19B H 0.3245 0.4857 0.6845 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2498(3) 0.3382(2) 0.57898(11) 0.0380(10) Uani 1 1 d . . . . .
C20 C 0.3757(3) 0.5680(2) 0.66243(11) 0.0381(10) Uani 1 1 d . . . . .
H20A H 0.3416 0.6008 0.6524 0.046 Uiso 1 1 calc R U . . .
H20B H 0.3841 0.5809 0.6863 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4558(3) 0.7362(3) 0.56339(12) 0.0462(12) Uani 1 1 d . . . . .
H12 H 0.4080 0.7198 0.5637 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5697(3) 0.7390(2) 0.67752(12) 0.0446(12) Uani 1 1 d . . . . .
H6 H 0.6064 0.7295 0.6619 0.054 Uiso 1 1 calc R U . . .
C87 C 0.9787(3) -0.1959(3) 0.72928(13) 0.0525(14) Uani 1 1 d . . . . .
H87 H 0.9443 -0.2032 0.7463 0.063 Uiso 1 1 calc R U . . .
O8 O 0.1001(3) 0.4559(3) 0.68882(15) 0.1011(19) Uani 1 1 d . . . . .
C86 C 0.9589(3) -0.1638(2) 0.69978(12) 0.0416(11) Uani 1 1 d . . . . .
H86 H 0.9106 -0.1493 0.6973 0.050 Uiso 1 1 calc R U . . .
C72 C 0.7957(3) 0.2447(2) 0.68224(12) 0.0437(11) Uani 1 1 d . . . . .
H72 H 0.8420 0.2252 0.6813 0.052 Uiso 1 1 calc R U . . .
C66 C 0.6644(3) 0.2283(2) 0.57266(12) 0.0444(11) Uani 1 1 d . . . . .
H66 H 0.6298 0.2271 0.5900 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1732(3) 0.3064(3) 0.66028(13) 0.0455(12) Uani 1 1 d . . . . .
H26 H 0.1402 0.3075 0.6417 0.055 Uiso 1 1 calc R U . . .
C96 C 0.9421(3) -0.1756(3) 0.56639(13) 0.0486(12) Uani 1 1 d . . . . .
H96 H 0.8961 -0.1558 0.5683 0.058 Uiso 1 1 calc R U . . .
C89 C 1.0973(3) -0.2062(3) 0.70971(14) 0.0529(13) Uani 1 1 d . . . . .
H89 H 1.1458 -0.2196 0.7131 0.063 Uiso 1 1 calc R U . . .
C73 C 0.7835(3) 0.2921(3) 0.70720(14) 0.0576(15) Uani 1 1 d . . . . .
H73 H 0.8212 0.3047 0.7223 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1833(3) 0.3085(3) 0.56932(12) 0.0484(12) Uani 1 1 d . . . . .
H32 H 0.1430 0.3166 0.5830 0.058 Uiso 1 1 calc R U . . .
C76 C 0.6770(3) 0.2556(2) 0.66230(13) 0.0466(12) Uani 1 1 d . . . . .
H76 H 0.6390 0.2446 0.6470 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5715(3) 0.7461(3) 0.58662(14) 0.0527(14) Uani 1 1 d . . . . .
H8 H 0.6059 0.7383 0.6042 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4500(3) 0.7318(3) 0.69507(12) 0.0468(12) Uani 1 1 d . . . . .
H2 H 0.4018 0.7172 0.6922 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4770(3) 0.7741(3) 0.53595(14) 0.0583(15) Uani 1 1 d . . . . .
H11 H 0.4430 0.7842 0.5185 0.070 Uiso 1 1 calc R U . . .
C69 C 0.7610(3) 0.2364(3) 0.52140(13) 0.0545(14) Uani 1 1 d . . . . .
H69 H 0.7951 0.2393 0.5039 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2832(3) 0.3356(3) 0.68591(12) 0.0466(12) Uani 1 1 d . . . . .
H22 H 0.3282 0.3578 0.6857 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5876(3) 0.7754(3) 0.70630(13) 0.0531(14) Uani 1 1 d . . . . .
H5 H 0.6357 0.7895 0.7100 0.064 Uiso 1 1 calc R U . . .
C92 C 1.0588(3) -0.1958(3) 0.58689(14) 0.0530(13) Uani 1 1 d . . . . .
H92 H 1.0960 -0.1904 0.6034 0.064 Uiso 1 1 calc R U . . .
C88 C 1.0484(3) -0.2177(3) 0.73438(14) 0.0568(14) Uani 1 1 d . . . . .
H88 H 1.0620 -0.2403 0.7547 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5458(3) 0.7973(3) 0.53332(14) 0.0582(15) Uani 1 1 d . . . . .
H10 H 0.5598 0.8233 0.5144 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1546(3) 0.2697(3) 0.68879(14) 0.0576(15) Uani 1 1 d . . . . .
H25 H 0.1097 0.2472 0.6893 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5366(4) 0.7913(3) 0.72961(14) 0.0596(16) Uani 1 1 d . . . . .
H4 H 0.5485 0.8171 0.7491 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3055(3) 0.3206(3) 0.55718(13) 0.0509(13) Uani 1 1 d . . . . .
H28 H 0.3520 0.3382 0.5618 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1742(4) 0.2681(3) 0.54095(15) 0.0659(17) Uani 1 1 d . . . . .
H31 H 0.1278 0.2515 0.5353 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4681(4) 0.7688(3) 0.72396(14) 0.0596(15) Uani 1 1 d . . . . .
H3 H 0.4323 0.7786 0.7400 0.072 Uiso 1 1 calc R U . . .
C67 C 0.6442(3) 0.2563(3) 0.54181(14) 0.0554(14) Uani 1 1 d . . . . .
H67 H 0.5967 0.2722 0.5384 0.066 Uiso 1 1 calc R U . . .
C75 C 0.6638(3) 0.3028(3) 0.68779(15) 0.0616(16) Uani 1 1 d . . . . .
H75 H 0.6176 0.3224 0.6895 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2004(3) 0.2659(3) 0.71619(14) 0.0618(16) Uani 1 1 d . . . . .
H24 H 0.1877 0.2415 0.7358 0.074 Uiso 1 1 calc R U . . .
C55 C 0.4528(3) 0.2246(3) 0.64031(16) 0.0627(15) Uani 1 1 d . . . . .
H55A H 0.5000 0.2288 0.6295 0.075 Uiso 1 1 calc R U . . .
H55B H 0.4322 0.1805 0.6338 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2658(3) 0.2986(3) 0.71444(14) 0.0613(15) Uani 1 1 d . . . . .
H23 H 0.2989 0.2958 0.7329 0.074 Uiso 1 1 calc R U . . .
C68 C 0.6930(4) 0.2612(3) 0.51615(14) 0.0601(16) Uani 1 1 d . . . . .
H68 H 0.6798 0.2813 0.4952 0.072 Uiso 1 1 calc R U . . .
C74 C 0.7170(4) 0.3209(3) 0.71015(15) 0.0631(16) Uani 1 1 d . . . . .
H74 H 0.7081 0.3528 0.7274 0.076 Uiso 1 1 calc R U . . .
C30 C 0.2308(4) 0.2520(3) 0.52105(15) 0.0727(19) Uani 1 1 d . . . . .
H30 H 0.2248 0.2230 0.5021 0.087 Uiso 1 1 calc R U . . .
C93 C 1.0730(4) -0.2339(3) 0.55834(16) 0.0705(18) Uani 1 1 d . . . . .
H93 H 1.1189 -0.2538 0.5561 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5934(3) 0.7820(3) 0.55849(16) 0.0640(16) Uani 1 1 d . . . . .
H9 H 0.6419 0.7959 0.5569 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2964(4) 0.2790(3) 0.52927(15) 0.0711(18) Uani 1 1 d . . . . .
H29 H 0.3364 0.2690 0.5156 0.085 Uiso 1 1 calc R U . . .
C95 C 0.9562(4) -0.2137(3) 0.53785(14) 0.0677(18) Uani 1 1 d . . . . .
H95 H 0.9198 -0.2196 0.5210 0.081 Uiso 1 1 calc R U . . .
C94 C 1.0225(4) -0.2431(3) 0.53360(16) 0.0731(19) Uani 1 1 d . . . . .
H94 H 1.0324 -0.2689 0.5140 0.088 Uiso 1 1 calc R U . . .
C113 C 1.0909(4) 0.0768(3) 0.70864(18) 0.078(2) Uani 1 1 d . . . . .
H11A H 1.0932 0.0908 0.6847 0.094 Uiso 1 1 calc R U . . .
H11B H 1.1361 0.0905 0.7201 0.094 Uiso 1 1 calc R U . . .
C33 C 0.5825(4) 0.6102(3) 0.74597(15) 0.077(2) Uani 1 1 d . . . . .
H33A H 0.5728 0.5894 0.7682 0.092 Uiso 1 1 calc R U . . .
H33B H 0.5555 0.6530 0.7445 0.092 Uiso 1 1 calc R U . . .
C97 C 0.9319(4) 0.2168(3) 0.61165(19) 0.0720(18) Uani 1 1 d . . . . .
H97A H 0.9479 0.2020 0.5891 0.086 Uiso 1 1 calc R U . . .
H97B H 0.8955 0.1843 0.6192 0.086 Uiso 1 1 calc R U . . .
C58 C 0.1739(5) 0.6040(4) 0.5328(2) 0.098(3) Uani 1 1 d . . . . .
H58A H 0.1992 0.6463 0.5288 0.148 Uiso 1 1 calc R U . . .
H58B H 0.1708 0.5961 0.5571 0.148 Uiso 1 1 calc R U . . .
H58C H 0.1255 0.6067 0.5229 0.148 Uiso 1 1 calc R U . . .
C51 C 0.2659(5) 0.1414(4) 0.6525(2) 0.094(3) Uani 1 1 d . . . . .
H51A H 0.2159 0.1253 0.6501 0.113 Uiso 1 1 calc R U . . .
H51B H 0.2678 0.1738 0.6715 0.113 Uiso 1 1 calc R U . . .
C56 C 0.4631(4) 0.2269(4) 0.67848(17) 0.088(2) Uani 1 1 d . . . . .
H56A H 0.4875 0.2688 0.6849 0.133 Uiso 1 1 calc R U . . .
H56B H 0.4921 0.1884 0.6859 0.133 Uiso 1 1 calc R U . . .
H56C H 0.4163 0.2250 0.6893 0.133 Uiso 1 1 calc R U . . .
C115 C 1.1067(5) -0.0255(4) 0.74017(19) 0.093(3) Uani 1 1 d . . . . .
H11C H 1.0847 -0.0707 0.7417 0.112 Uiso 1 1 calc R U . . .
H11D H 1.0893 0.0014 0.7594 0.112 Uiso 1 1 calc R U . . .
C99 C 0.9411(4) 0.3312(4) 0.5929(2) 0.085(2) Uani 1 1 d . . . . .
H99A H 0.9284 0.3750 0.6030 0.102 Uiso 1 1 calc R U . . .
H99B H 0.9923 0.3225 0.5983 0.102 Uiso 1 1 calc R U . . .
C114 C 1.0304(5) 0.1107(4) 0.7247(2) 0.097(3) Uani 1 1 d . . . . .
H11E H 0.9853 0.0946 0.7145 0.145 Uiso 1 1 calc R U . . .
H11F H 1.0343 0.1594 0.7213 0.145 Uiso 1 1 calc R U . . .
H11G H 1.0311 0.1008 0.7490 0.145 Uiso 1 1 calc R U . . .
C41 C 0.5494(5) 0.5622(4) 0.52438(18) 0.091(2) Uani 1 1 d . . . . .
H41A H 0.5078 0.5474 0.5376 0.109 Uiso 1 1 calc R U . . .
H41B H 0.5699 0.5218 0.5135 0.109 Uiso 1 1 calc R U . . .
C39 C 0.3061(4) 0.7393(4) 0.6258(2) 0.089(2) Uani 1 1 d . . . . .
H39A H 0.2764 0.7234 0.6446 0.107 Uiso 1 1 calc R U . . .
H39B H 0.3406 0.7033 0.6203 0.107 Uiso 1 1 calc R U . . .
C105 C 0.6732(5) 0.1530(4) 0.74150(17) 0.088(2) Uani 1 1 d . . . . .
H10A H 0.6279 0.1507 0.7541 0.105 Uiso 1 1 calc R U . . .
H10B H 0.6730 0.1956 0.7286 0.105 Uiso 1 1 calc R U . . .
C35 C 0.5811(5) 0.4977(3) 0.7251(3) 0.114(3) Uani 1 1 d . . . . .
H35A H 0.6283 0.4910 0.7146 0.137 Uiso 1 1 calc R U . . .
H35B H 0.5870 0.4894 0.7496 0.137 Uiso 1 1 calc R U . . .
C52 C 0.3131(5) 0.0830(4) 0.6608(2) 0.100(3) Uani 1 1 d . . . . .
H52A H 0.3020 0.0457 0.6454 0.149 Uiso 1 1 calc R U . . .
H52B H 0.3050 0.0688 0.6842 0.149 Uiso 1 1 calc R U . . .
H52C H 0.3633 0.0962 0.6584 0.149 Uiso 1 1 calc R U . . .
C53 C 0.4371(3) 0.3425(3) 0.6299(2) 0.0750(19) Uani 1 1 d . . . . .
H53A H 0.4535 0.3509 0.6535 0.090 Uiso 1 1 calc R U . . .
H53B H 0.3993 0.3759 0.6245 0.090 Uiso 1 1 calc R U . . .
C45 C 0.5231(6) 0.9093(4) 0.6544(2) 0.111(3) Uani 1 1 d . . . . .
H45A H 0.5190 0.8824 0.6753 0.134 Uiso 1 1 calc R U . . .
H45B H 0.5110 0.9567 0.6594 0.134 Uiso 1 1 calc R U . . .
C42 C 0.5244(5) 0.6093(4) 0.4978(2) 0.104(3) Uani 1 1 d . . . . .
H42A H 0.4901 0.5864 0.4827 0.156 Uiso 1 1 calc R U . . .
H42B H 0.5653 0.6248 0.4847 0.156 Uiso 1 1 calc R U . . .
H42C H 0.5011 0.6481 0.5083 0.156 Uiso 1 1 calc R U . . .
C117 C 0.8111(4) -0.1839(4) 0.6367(2) 0.083(2) Uani 1 1 d . . . . .
H11H H 0.8454 -0.1491 0.6292 0.099 Uiso 1 1 calc R U . . .
H11I H 0.7832 -0.1648 0.6555 0.099 Uiso 1 1 calc R U . . .
C57 C 0.2120(6) 0.5496(4) 0.5175(2) 0.105(3) Uani 1 1 d . . . . .
H57A H 0.2615 0.5489 0.5269 0.126 Uiso 1 1 calc R U . . .
H57B H 0.2152 0.5586 0.4929 0.126 Uiso 1 1 calc R U . . .
C123 C 1.0398(5) -0.3505(4) 0.6621(2) 0.105(3) Uani 1 1 d . . . . .
H12A H 1.0247 -0.3968 0.6678 0.125 Uiso 1 1 calc R U . . .
H12B H 1.0367 -0.3228 0.6828 0.125 Uiso 1 1 calc R U . . .
C106 C 0.7340(5) 0.1536(5) 0.7659(2) 0.111(3) Uani 1 1 d . . . . .
H10C H 0.7791 0.1519 0.7536 0.166 Uiso 1 1 calc R U . . .
H10D H 0.7308 0.1145 0.7808 0.166 Uiso 1 1 calc R U . . .
H10E H 0.7324 0.1950 0.7794 0.166 Uiso 1 1 calc R U . . .
C34 C 0.6615(5) 0.6247(4) 0.7436(2) 0.098(3) Uani 1 1 d . . . . .
H34A H 0.6716 0.6440 0.7214 0.147 Uiso 1 1 calc R U . . .
H34B H 0.6886 0.5829 0.7467 0.147 Uiso 1 1 calc R U . . .
H34C H 0.6756 0.6569 0.7613 0.147 Uiso 1 1 calc R U . . .
C103 C 0.7381(5) 0.4013(4) 0.5781(2) 0.102(3) Uani 1 1 d . . . . .
H10F H 0.7662 0.4413 0.5715 0.122 Uiso 1 1 calc R U . . .
H10G H 0.7436 0.3670 0.5602 0.122 Uiso 1 1 calc R U . . .
C119 C 0.8073(5) -0.2849(5) 0.6694(3) 0.138(5) Uani 1 1 d . . . . .
H11J H 0.7793 -0.2569 0.6851 0.165 Uiso 1 1 calc R U . . .
H11K H 0.7728 -0.3096 0.6547 0.165 Uiso 1 1 calc R U . . .
C43 C 0.6723(5) 0.5929(6) 0.5332(2) 0.123(4) Uani 1 1 d . . . . .
H43A H 0.6699 0.6154 0.5109 0.148 Uiso 1 1 calc R U . . .
H43B H 0.6896 0.5464 0.5297 0.148 Uiso 1 1 calc R U . . .
C47 C 0.4717(7) 0.9266(5) 0.6000(2) 0.139(5) Uani 1 1 d . . . . .
H47A H 0.5095 0.9142 0.5838 0.166 Uiso 1 1 calc R U . . .
H47B H 0.4805 0.9735 0.6073 0.166 Uiso 1 1 calc R U . . .
C102 C 0.8216(6) 0.4775(5) 0.6331(3) 0.141(4) Uani 1 1 d . . . . .
H10H H 0.7960 0.5105 0.6191 0.211 Uiso 1 1 calc R U . . .
H10I H 0.8662 0.4645 0.6221 0.211 Uiso 1 1 calc R U . . .
H10J H 0.8329 0.4973 0.6553 0.211 Uiso 1 1 calc R U . . .
C36 C 0.5321(6) 0.4503(4) 0.7114(3) 0.136(4) Uani 1 1 d . . . . .
H36A H 0.5412 0.4443 0.6873 0.203 Uiso 1 1 calc R U . . .
H36B H 0.4831 0.4667 0.7143 0.203 Uiso 1 1 calc R U . . .
H36C H 0.5381 0.4072 0.7231 0.203 Uiso 1 1 calc R U . . .
C121 C 0.9802(5) -0.3678(5) 0.6090(3) 0.123(4) Uani 1 1 d D . . . .
H12C H 1.0139 -0.3554 0.5910 0.148 Uiso 1 1 calc R U . . .
H12D H 0.9932 -0.4137 0.6167 0.148 Uiso 1 1 calc R U . . .
C98 C 0.9915(5) 0.2135(5) 0.6344(3) 0.116(3) Uani 1 1 d . . . . .
H98A H 1.0336 0.2333 0.6238 0.173 Uiso 1 1 calc R U . . .
H98B H 1.0014 0.1663 0.6401 0.173 Uiso 1 1 calc R U . . .
H98C H 0.9807 0.2385 0.6551 0.173 Uiso 1 1 calc R U . . .
C44 C 0.7234(4) 0.6288(7) 0.5551(2) 0.133(4) Uani 1 1 d . . . . .
H44A H 0.7697 0.6319 0.5438 0.200 Uiso 1 1 calc R U . . .
H44B H 0.7294 0.6044 0.5764 0.200 Uiso 1 1 calc R U . . .
H44C H 0.7054 0.6742 0.5596 0.200 Uiso 1 1 calc R U . . .
C124 C 1.1161(5) -0.3518(5) 0.6507(3) 0.137(4) Uani 1 1 d . . . . .
H12E H 1.1217 -0.3866 0.6335 0.206 Uiso 1 1 calc R U . . .
H12F H 1.1478 -0.3617 0.6701 0.206 Uiso 1 1 calc R U . . .
H12G H 1.1286 -0.3078 0.6413 0.206 Uiso 1 1 calc R U . . .
C54 C 0.4980(4) 0.3541(5) 0.6072(3) 0.154(5) Uani 1 1 d . . . . .
H54A H 0.4893 0.3306 0.5858 0.231 Uiso 1 1 calc R U . . .
H54B H 0.5421 0.3369 0.6179 0.231 Uiso 1 1 calc R U . . .
H54C H 0.5030 0.4024 0.6030 0.231 Uiso 1 1 calc R U . . .
C60 C 0.0883(5) 0.4100(5) 0.5010(2) 0.103(3) Uani 1 1 d . . . . .
H60A H 0.0500 0.4123 0.4838 0.154 Uiso 1 1 calc R U . . .
H60B H 0.0672 0.4036 0.5233 0.154 Uiso 1 1 calc R U . . .
H60C H 0.1200 0.3720 0.4961 0.154 Uiso 1 1 calc R U . . .
C62 C -0.0068(6) 0.3922(5) 0.6850(2) 0.124(3) Uani 1 1 d . U . . .
H62A H 0.0119 0.3690 0.6652 0.186 Uiso 1 1 calc R U . . .
H62B H -0.0592 0.3939 0.6834 0.186 Uiso 1 1 calc R U . . .
H62C H 0.0077 0.3678 0.7055 0.186 Uiso 1 1 calc R U . . .
C49 C 0.2652(8) 0.1391(4) 0.5932(2) 0.144(5) Uani 1 1 d . . . . .
H49A H 0.2348 0.1677 0.5784 0.173 Uiso 1 1 calc R U . . .
H49B H 0.2363 0.0998 0.6001 0.173 Uiso 1 1 calc R U . . .
C120 C 0.8487(6) -0.3326(5) 0.6886(2) 0.115(3) Uani 1 1 d . . . . .
H12H H 0.8641 -0.3692 0.6738 0.173 Uiso 1 1 calc R U . . .
H12I H 0.8194 -0.3511 0.7067 0.173 Uiso 1 1 calc R U . . .
H12J H 0.8908 -0.3102 0.6985 0.173 Uiso 1 1 calc R U . . .
C107 C 0.6431(8) 0.0380(5) 0.7320(3) 0.145(4) Uani 1 1 d . U . . .
H10K H 0.6603 0.0326 0.7557 0.173 Uiso 1 1 calc R U . . .
H10L H 0.5907 0.0451 0.7325 0.173 Uiso 1 1 calc R U . . .
C101 C 0.7773(8) 0.4187(4) 0.6374(3) 0.145(5) Uani 1 1 d . . . . .
H10M H 0.7970 0.3930 0.6569 0.174 Uiso 1 1 calc R U . . .
H10N H 0.7290 0.4343 0.6437 0.174 Uiso 1 1 calc R U . . .
C48 C 0.3979(7) 0.9228(6) 0.5817(3) 0.158(5) Uani 1 1 d . . . . .
H48A H 0.4042 0.9284 0.5573 0.237 Uiso 1 1 calc R U . . .
H48B H 0.3668 0.9586 0.5901 0.237 Uiso 1 1 calc R U . . .
H48C H 0.3759 0.8789 0.5860 0.237 Uiso 1 1 calc R U . . .
C116 C 1.1820(5) -0.0325(6) 0.7436(4) 0.164(6) Uani 1 1 d . . . . .
H11L H 1.1990 -0.0651 0.7270 0.246 Uiso 1 1 calc R U . . .
H11M H 1.1941 -0.0483 0.7665 0.246 Uiso 1 1 calc R U . . .
H11N H 1.2049 0.0112 0.7398 0.246 Uiso 1 1 calc R U . . .
Li8 Li 0.7938(5) 0.2806(4) 0.6132(2) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.1264(7) 0.4679(8) 0.5008(2) 0.197(8) Uani 1 1 d . . . . .
H59A H 0.1463 0.4718 0.4779 0.237 Uiso 1 1 calc R U . . .
H59B H 0.0912 0.5048 0.5030 0.237 Uiso 1 1 calc R U . . .
Li10 Li 0.9531(5) -0.2331(4) 0.6388(2) 0.049(2) Uani 1 1 d . . . . .
Li3 Li 0.4476(5) 0.7892(4) 0.6305(2) 0.049(2) Uani 1 1 d . . . . .
C118 C 0.7634(5) -0.1998(7) 0.6092(3) 0.170(6) Uani 1 1 d . . . . .
H11O H 0.7911 -0.2137 0.5896 0.255 Uiso 1 1 calc R U . . .
H11P H 0.7346 -0.1601 0.6034 0.255 Uiso 1 1 calc R U . . .
H11Q H 0.7317 -0.2367 0.6159 0.255 Uiso 1 1 calc R U . . .
C104 C 0.6681(6) 0.4191(5) 0.5793(4) 0.161(6) Uani 1 1 d . . . . .
H10O H 0.6448 0.4099 0.5574 0.242 Uiso 1 1 calc R U . . .
H10P H 0.6644 0.4672 0.5845 0.242 Uiso 1 1 calc R U . . .
H10Q H 0.6446 0.3929 0.5970 0.242 Uiso 1 1 calc R U . . .
Li5 Li 0.1913(5) 0.4397(4) 0.5677(2) 0.0446(19) Uani 1 1 d . . . . .
C125 C 1.1145(10) -0.0668(8) 0.5184(3) 0.187(6) Uani 1 1 d . U . . .
H12K H 1.1204 -0.0435 0.4965 0.225 Uiso 1 1 calc R U . . .
H12L H 1.0854 -0.1077 0.5142 0.225 Uiso 1 1 calc R U . . .
Li4 Li 0.3026(5) 0.2733(4) 0.6216(2) 0.049(2) Uani 1 1 d . . . . .
Li1 Li 0.5482(5) 0.6082(4) 0.6751(2) 0.048(2) Uani 1 1 d . . . . .
C122 C 0.9137(6) -0.3704(9) 0.5951(3) 0.203(8) Uani 1 1 d D . . . .
H12M H 0.9091 -0.4109 0.5811 0.305 Uiso 1 1 calc R U . . .
H12N H 0.9054 -0.3304 0.5811 0.305 Uiso 1 1 calc R U . . .
H12O H 0.8783 -0.3719 0.6131 0.305 Uiso 1 1 calc R U . . .
C100 C 0.9320(6) 0.3355(6) 0.5574(2) 0.146(5) Uani 1 1 d . . . . .
H10R H 0.9565 0.2977 0.5467 0.220 Uiso 1 1 calc R U . . .
H10S H 0.9524 0.3779 0.5494 0.220 Uiso 1 1 calc R U . . .
H10T H 0.8809 0.3339 0.5516 0.220 Uiso 1 1 calc R U . . .
Li7 Li 0.6831(5) 0.1223(5) 0.6706(2) 0.049(2) Uani 1 1 d . . . . .
C46 C 0.6101(7) 0.9033(6) 0.6383(4) 0.199(7) Uani 1 1 d . . . . .
H46A H 0.6240 0.8558 0.6368 0.299 Uiso 1 1 calc R U . . .
H46B H 0.6437 0.9272 0.6533 0.299 Uiso 1 1 calc R U . . .
H46C H 0.6110 0.9236 0.6157 0.299 Uiso 1 1 calc R U . . .
Li11 Li 1.0636(5) -0.0477(4) 0.6701(2) 0.0460(19) Uani 1 1 d . . . . .
Li2 Li 0.5721(5) 0.6187(5) 0.5915(2) 0.053(2) Uani 1 1 d . . . . .
C64 C 0.1548(10) 0.5086(10) 0.7255(5) 0.246(10) Uani 1 1 d D U . . .
H64A H 0.1786 0.5175 0.7041 0.369 Uiso 1 1 calc R U . . .
H64B H 0.1841 0.5266 0.7442 0.369 Uiso 1 1 calc R U . . .
H64C H 0.1078 0.5304 0.7253 0.369 Uiso 1 1 calc R U . . .
C128 C 1.0599(7) 0.0959(6) 0.5506(4) 0.180(6) Uani 1 1 d . U . . .
H12P H 1.0755 0.1400 0.5424 0.271 Uiso 1 1 calc R U . . .
H12Q H 1.0698 0.0926 0.5749 0.271 Uiso 1 1 calc R U . . .
H12R H 1.0084 0.0907 0.5462 0.271 Uiso 1 1 calc R U . . .
C127 C 1.0956(9) 0.0471(6) 0.5344(3) 0.181(6) Uani 1 1 d . U . . .
H12S H 1.1471 0.0521 0.5400 0.217 Uiso 1 1 calc R U . . .
H12T H 1.0897 0.0548 0.5098 0.217 Uiso 1 1 calc R U . . .
C61 C 0.0194(7) 0.4552(6) 0.6863(4) 0.195(8) Uani 1 1 d D U . . .
H61A H -0.0004 0.4788 0.7061 0.234 Uiso 1 1 calc R U . . .
H61B H 0.0038 0.4799 0.6657 0.234 Uiso 1 1 calc R U . . .
Li6 Li 0.1566(5) 0.4362(5) 0.6492(2) 0.054(2) Uani 1 1 d . . . . .
Li9 Li 0.6666(6) 0.1029(4) 0.5865(2) 0.057(2) Uani 1 1 d . . . . .
C37 C 0.2963(6) 0.8428(6) 0.6551(5) 0.197(6) Uani 1 1 d . U . . .
H37A H 0.2610 0.8162 0.6678 0.236 Uiso 1 1 calc R U . . .
H37B H 0.2695 0.8720 0.6390 0.236 Uiso 1 1 calc R U . . .
C50 C 0.3243(10) 0.1161(7) 0.5746(3) 0.246(11) Uani 1 1 d . . . . .
H50A H 0.3072 0.0891 0.5554 0.369 Uiso 1 1 calc R U . . .
H50B H 0.3553 0.0884 0.5893 0.369 Uiso 1 1 calc R U . . .
H50C H 0.3514 0.1547 0.5664 0.369 Uiso 1 1 calc R U . . .
C63 C 0.1469(12) 0.4438(9) 0.7294(5) 0.330(15) Uani 1 1 d D U . . .
H63A H 0.1163 0.4301 0.7484 0.396 Uiso 1 1 calc R U . . .
H63B H 0.1916 0.4170 0.7284 0.396 Uiso 1 1 calc R U . . .
C40 C 0.2600(5) 0.7525(7) 0.5962(3) 0.171(6) Uani 1 1 d . . . . .
H40A H 0.2880 0.7747 0.5786 0.257 Uiso 1 1 calc R U . . .
H40B H 0.2204 0.7819 0.6027 0.257 Uiso 1 1 calc R U . . .
H40C H 0.2409 0.7099 0.5874 0.257 Uiso 1 1 calc R U . . .
Li12 Li 1.0566(5) -0.0619(5) 0.5859(2) 0.054(2) Uani 1 1 d . . . . .
C108 C 0.6562(9) -0.0201(5) 0.7151(3) 0.199(7) Uani 1 1 d . U . . .
H10U H 0.6424 -0.0145 0.6912 0.298 Uiso 1 1 calc R U . . .
H10V H 0.6282 -0.0567 0.7249 0.298 Uiso 1 1 calc R U . . .
H10W H 0.7073 -0.0309 0.7168 0.298 Uiso 1 1 calc R U . . .
C38 C 0.3391(10) 0.8865(8) 0.6795(4) 0.264(10) Uani 1 1 d . U . . .
H38A H 0.3735 0.9137 0.6670 0.396 Uiso 1 1 calc R U . . .
H38B H 0.3650 0.8578 0.6958 0.396 Uiso 1 1 calc R U . . .
H38C H 0.3066 0.9163 0.6917 0.396 Uiso 1 1 calc R U . . .
O12 O 0.6449(5) 0.0519(3) 0.54526(16) 0.1432(9) Uani 1 1 d . U . . .
C110 C 0.5355(9) 0.0740(7) 0.5324(4) 0.2714(14) Uani 1 1 d D U . . .
H11R H 0.5048 0.0766 0.5121 0.407 Uiso 1 1 calc R U . . .
H11S H 0.5275 0.1137 0.5466 0.407 Uiso 1 1 calc R U . . .
H11T H 0.5238 0.0333 0.5451 0.407 Uiso 1 1 calc R U . . .
C111 C 0.7066(6) -0.0510(5) 0.5265(2) 0.1432(9) Uani 1 1 d D U . . .
H11U H 0.6903 -0.0914 0.5145 0.215 Uiso 1 1 calc R U . . .
H11V H 0.7502 -0.0614 0.5396 0.215 Uiso 1 1 calc R U . . .
H11W H 0.7169 -0.0154 0.5102 0.215 Uiso 1 1 calc R U . . .
C109 C 0.6184(9) 0.0715(7) 0.5216(4) 0.2714(14) Uani 1 1 d D U . . .
H10X H 0.6256 0.0406 0.5023 0.326 Uiso 1 1 calc R U . . .
H10Y H 0.6364 0.1168 0.5157 0.326 Uiso 1 1 calc R U . . .
C112 C 0.6543(7) -0.0297(5) 0.5478(2) 0.1432(9) Uani 1 1 d D U . . .
H11X H 0.6672 -0.0424 0.5714 0.172 Uiso 1 1 calc R U . . .
H11Y H 0.6084 -0.0518 0.5417 0.172 Uiso 1 1 calc R U . . .
C126 C 1.1858(9) -0.0873(7) 0.5315(4) 0.216(8) Uani 1 1 d . U . . .
H12U H 1.2058 -0.1217 0.5167 0.324 Uiso 1 1 calc R U . . .
H12V H 1.1812 -0.1056 0.5544 0.324 Uiso 1 1 calc R U . . .
H12W H 1.2176 -0.0480 0.5322 0.324 Uiso 1 1 calc R U . . .


_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
Ni3 C78 1.952(4) . ?
Ni3 C77 1.979(4) . ?
Ni3 C71 1.968(4) . ?
Ni3 C65 1.961(4) . ?
Ni3 Li8 2.610(9) . ?
Ni3 Li7 2.449(9) . ?
Ni3 Li9 2.425(9) . ?
Ni4 C85 1.964(4) . ?
Ni4 C91 1.973(4) . ?
Ni4 C82 1.970(4) . ?
Ni4 C81 1.962(4) . ?
Ni4 Li10 2.649(8) . ?
Ni4 Li11 2.451(8) . ?
Ni4 Li12 2.464(9) . ?
Ni2 C18 1.980(4) . ?
Ni2 C17 1.979(4) . ?
Ni2 C21 1.970(4) . ?
Ni2 C27 1.964(4) . ?
Ni2 Li5 2.479(8) . ?
Ni2 Li4 2.628(9) . ?
Ni2 Li6 2.413(9) . ?
Ni1 C14 1.955(4) . ?
Ni1 C13 1.958(4) . ?
Ni1 C7 1.962(4) . ?
Ni1 C1 1.971(4) . ?
Ni1 Li3 2.595(9) . ?
Ni1 Li1 2.474(9) . ?
Ni1 Li2 2.470(9) . ?
Br4 Li11 2.488(9) . ?
Br4 Li12 2.507(10) . ?
Br1 Li1 2.471(9) . ?
Br1 Li2 2.497(10) . ?
Br2 Li5 2.486(9) . ?
Br2 Li6 2.500(10) . ?
Br3 Li7 2.484(9) . ?
Br3 Li9 2.510(11) . ?
O5 C55 1.435(6) . ?
O5 C53 1.416(7) . ?
O5 Li4 1.957(10) . ?
O15 C113 1.443(7) . ?
O15 C115 1.383(8) . ?
O15 Li11 1.936(9) . ?
O7 C57 1.476(9) . ?
O7 C59 1.328(10) . ?
O7 Li5 1.999(9) . ?
O10 C97 1.400(7) . ?
O10 C99 1.427(7) . ?
O10 Li8 1.979(11) . ?
O1 C33 1.422(7) . ?
O1 C35 1.442(7) . ?
O1 Li1 1.960(9) . ?
O4 C45 1.423(9) . ?
O4 C47 1.423(9) . ?
O4 Li3 1.950(9) . ?
O6 C51 1.438(8) . ?
O6 C49 1.399(9) . ?
O6 Li4 1.964(10) . ?
O14 C123 1.454(8) . ?
O14 C121 1.411(9) . ?
O14 Li10 1.932(10) . ?
O9 C105 1.442(8) . ?
O9 C107 1.439(10) . ?
O9 Li7 1.952(10) . ?
O2 C41 1.429(8) . ?
O2 C43 1.430(9) . ?
O2 Li2 1.945(10) . ?
O13 C117 1.421(8) . ?
O13 C119 1.445(9) . ?
O13 Li10 1.983(10) . ?
C14 H14 0.99(5) . ?
C14 C13 1.445(6) . ?
C14 C15 1.520(6) . ?
C14 Li2 2.516(10) . ?
O11 C103 1.493(9) . ?
O11 C101 1.402(10) . ?
O11 Li8 1.915(10) . ?
C13 H13 0.98(5) . ?
C13 C20 1.516(6) . ?
C13 Li1 2.361(10) . ?
O3 C39 1.381(9) . ?
O3 Li3 1.968(10) . ?
O3 C37 1.495(12) . ?
C18 H18 1.12(5) . ?
C18 C17 1.461(6) . ?
C18 C19 1.512(7) . ?
C18 Li6 2.543(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.552(6) . ?
C7 C12 1.411(7) . ?
C7 C8 1.407(7) . ?
C7 Li3 2.325(10) . ?
C7 Li2 2.412(11) . ?
C78 H78 1.01(5) . ?
C78 C77 1.451(6) . ?
C78 C79 1.510(6) . ?
C78 Li9 2.400(11) . ?
C77 H77 1.05(5) . ?
C77 C84 1.506(6) . ?
C77 Li7 2.368(10) . ?
C85 C90 1.415(7) . ?
C85 C86 1.423(6) . ?
C85 Li10 2.323(10) . ?
C85 Li11 2.320(10) . ?
C71 C72 1.406(6) . ?
C71 C76 1.415(7) . ?
C71 Li8 2.322(10) . ?
C71 Li7 2.367(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.552(6) . ?
C91 C96 1.412(7) . ?
C91 C92 1.404(7) . ?
C91 Li10 2.399(10) . ?
C91 Li12 2.383(10) . ?
C82 H82 0.98(5) . ?
C82 C83 1.514(6) . ?
C82 C81 1.450(6) . ?
C82 Li11 2.384(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.556(6) . ?
O16 C125 1.474(13) . ?
O16 C127 1.452(12) . ?
O16 Li12 1.967(10) . ?
C17 H17 0.96(5) . ?
C17 C16 1.512(6) . ?
C17 Li5 2.355(10) . ?
C81 H81 1.06(5) . ?
C81 C80 1.521(7) . ?
C81 Li12 2.410(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C65 C70 1.424(7) . ?
C65 C66 1.417(7) . ?
C65 Li8 2.329(10) . ?
C65 Li9 2.334(10) . ?
C90 H90 0.9500 . ?
C90 C89 1.395(7) . ?
C90 Li11 2.563(10) . ?
C70 H70 0.9500 . ?
C70 C69 1.395(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.410(6) . ?
C21 C22 1.403(7) . ?
C21 Li4 2.318(10) . ?
C21 Li6 2.432(11) . ?
C1 C6 1.425(7) . ?
C1 C2 1.409(7) . ?
C1 Li3 2.344(10) . ?
C1 Li1 2.316(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.556(6) . ?
C27 C32 1.420(7) . ?
C27 C28 1.408(7) . ?
C27 Li5 2.334(9) . ?
C27 Li4 2.331(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.385(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(7) . ?
C6 Li1 2.630(10) . ?
C87 H87 0.9500 . ?
C87 C86 1.375(7) . ?
C87 C88 1.382(8) . ?
O8 C61 1.509(14) . ?
O8 Li6 1.945(10) . ?
O8 C63 1.83(2) . ?
C86 H86 0.9500 . ?
C86 Li10 2.779(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(7) . ?
C66 Li9 2.551(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(7) . ?
C26 Li6 2.634(11) . ?
C96 H96 0.9500 . ?
C96 C95 1.388(7) . ?
C89 H89 0.9500 . ?
C89 C88 1.369(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.374(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(7) . ?
C32 Li5 2.613(10) . ?
C76 H76 0.9500 . ?
C76 C75 1.402(7) . ?
C76 Li7 2.672(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(7) . ?
C8 Li2 2.539(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.372(8) . ?
C69 H69 0.9500 . ?
C69 C68 1.376(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.389(7) . ?
C92 Li12 2.659(11) . ?
C88 H88 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.357(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.370(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(8) . ?
C28 Li4 2.721(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.367(9) . ?
C3 H3 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.379(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.366(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.520(9) . ?
C23 H23 0.9500 . ?
C68 H68 0.9500 . ?
C74 H74 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.372(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.361(9) . ?
C9 H9 0.9500 . ?
C29 H29 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.382(9) . ?
C94 H94 0.9500 . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.470(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.507(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.421(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.434(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.491(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C115 C116 1.417(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.414(10) . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.480(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.465(13) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C105 C106 1.477(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.413(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.478(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.759(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C117 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C117 C118 1.428(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C123 C124 1.501(12) . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 C104 1.356(12) . ?
C119 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C119 C120 1.435(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.464(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.547(15) . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 C101 1.443(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.351(11) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.353(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.344(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.411(18) . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C107 C108 1.359(15) . ?
C101 H10M 0.9900 . ?
C101 H10N 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C118 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C104 H10O 0.9800 . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
Li5 H17 2.06(5) . ?
Li5 Li6 3.303(12) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C126 1.48(2) . ?
Li1 H13 2.09(5) . ?
Li1 Li2 3.353(12) . ?
C122 H12M 0.9800 . ?
C122 H12N 0.9800 . ?
C122 H12O 0.9800 . ?
C100 H10R 0.9800 . ?
C100 H10S 0.9800 . ?
C100 H10T 0.9800 . ?
Li7 H77 2.06(5) . ?
Li7 Li9 3.360(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Li11 H82 1.97(5) . ?
Li11 Li12 3.346(13) . ?
Li2 H14 2.11(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C63 1.306(15) . ?
C128 H12P 0.9800 . ?
C128 H12Q 0.9800 . ?
C128 H12R 0.9800 . ?
C128 C127 1.345(15) . ?
C127 H12S 0.9900 . ?
C127 H12T 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Li6 H18 2.18(5) . ?
Li9 H78 2.03(5) . ?
Li9 O12 1.957(10) . ?
Li9 C109 2.778(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Li12 H81 2.07(5) . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O12 C109 1.122(14) . ?
O12 C112 1.633(12) . ?
C110 H11R 0.9800 . ?
C110 H11S 0.9800 . ?
C110 H11T 0.9800 . ?
C110 C109 1.616(16) . ?
C111 H11U 0.9800 . ?
C111 H11V 0.9800 . ?
C111 H11W 0.9800 . ?
C111 C112 1.370(12) . ?
C109 H10X 0.9900 . ?
C109 H10Y 0.9900 . ?
C112 H11X 0.9900 . ?
C112 H11Y 0.9900 . ?
C126 H12U 0.9800 . ?
C126 H12V 0.9800 . ?
C126 H12W 0.9800 . ?

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
C78 Ni3 C77 43.32(18) . . ?
C78 Ni3 C71 150.04(18) . . ?
C78 Ni3 C65 104.33(18) . . ?
C78 Ni3 Li8 142.6(3) . . ?
C78 Ni3 Li7 94.7(2) . . ?
C78 Ni3 Li9 65.5(3) . . ?
C77 Ni3 Li8 144.1(3) . . ?
C77 Ni3 Li7 63.6(2) . . ?
C77 Ni3 Li9 94.3(3) . . ?
C71 Ni3 C77 106.72(18) . . ?
C71 Ni3 Li8 59.0(2) . . ?
C71 Ni3 Li7 63.7(2) . . ?
C71 Ni3 Li9 129.0(3) . . ?
C65 Ni3 C77 147.62(18) . . ?
C65 Ni3 C71 105.61(18) . . ?
C65 Ni3 Li8 59.3(2) . . ?
C65 Ni3 Li7 132.3(3) . . ?
C65 Ni3 Li9 63.2(3) . . ?
Li7 Ni3 Li8 121.6(3) . . ?
Li9 Ni3 Li8 120.5(3) . . ?
Li9 Ni3 Li7 87.2(3) . . ?
C85 Ni4 C91 107.82(18) . . ?
C85 Ni4 C82 105.40(18) . . ?
C85 Ni4 Li10 58.2(2) . . ?
C85 Ni4 Li11 62.2(2) . . ?
C85 Ni4 Li12 128.5(3) . . ?
C91 Ni4 Li10 60.5(2) . . ?
C91 Ni4 Li11 132.1(3) . . ?
C91 Ni4 Li12 63.9(3) . . ?
C82 Ni4 C91 146.72(18) . . ?
C82 Ni4 Li10 145.0(2) . . ?
C82 Ni4 Li11 64.2(2) . . ?
C82 Ni4 Li12 93.5(3) . . ?
C81 Ni4 C85 148.65(18) . . ?
C81 Ni4 C91 103.44(18) . . ?
C81 Ni4 C82 43.29(18) . . ?
C81 Ni4 Li10 145.8(3) . . ?
C81 Ni4 Li11 94.7(2) . . ?
C81 Ni4 Li12 64.8(3) . . ?
Li11 Ni4 Li10 118.8(3) . . ?
Li11 Ni4 Li12 85.8(3) . . ?
Li12 Ni4 Li10 121.1(3) . . ?
C18 Ni2 Li5 95.4(2) . . ?
C18 Ni2 Li4 142.1(2) . . ?
C18 Ni2 Li6 69.9(3) . . ?
C17 Ni2 C18 43.33(19) . . ?
C17 Ni2 Li5 62.6(2) . . ?
C17 Ni2 Li4 143.8(2) . . ?
C17 Ni2 Li6 95.2(3) . . ?
C21 Ni2 C18 104.58(19) . . ?
C21 Ni2 C17 147.91(19) . . ?
C21 Ni2 Li5 135.9(2) . . ?
C21 Ni2 Li4 58.5(2) . . ?
C21 Ni2 Li6 66.5(3) . . ?
C27 Ni2 C18 150.73(18) . . ?
C27 Ni2 C17 107.41(18) . . ?
C27 Ni2 C21 104.67(18) . . ?
C27 Ni2 Li5 62.1(2) . . ?
C27 Ni2 Li4 58.9(2) . . ?
C27 Ni2 Li6 122.1(3) . . ?
Li5 Ni2 Li4 120.6(3) . . ?
Li6 Ni2 Li5 84.9(3) . . ?
Li6 Ni2 Li4 120.8(3) . . ?
C14 Ni1 C13 43.33(18) . . ?
C14 Ni1 C7 104.28(18) . . ?
C14 Ni1 C1 150.00(18) . . ?
C14 Ni1 Li3 142.9(3) . . ?
C14 Ni1 Li1 94.6(2) . . ?
C14 Ni1 Li2 68.2(3) . . ?
C13 Ni1 C7 147.61(18) . . ?
C13 Ni1 C1 106.81(18) . . ?
C13 Ni1 Li3 143.3(2) . . ?
C13 Ni1 Li1 63.1(2) . . ?
C13 Ni1 Li2 95.4(3) . . ?
C7 Ni1 C1 105.51(18) . . ?
C7 Ni1 Li3 59.4(2) . . ?
C7 Ni1 Li1 134.3(3) . . ?
C7 Ni1 Li2 64.8(3) . . ?
C1 Ni1 Li3 59.9(2) . . ?
C1 Ni1 Li1 61.6(2) . . ?
C1 Ni1 Li2 122.9(3) . . ?
Li1 Ni1 Li3 121.0(3) . . ?
Li2 Ni1 Li3 120.8(3) . . ?
Li2 Ni1 Li1 85.4(3) . . ?
Li11 Br4 Li12 84.1(3) . . ?
Li1 Br1 Li2 84.9(3) . . ?
Li5 Br2 Li6 83.0(3) . . ?
Li7 Br3 Li9 84.6(3) . . ?
C55 O5 Li4 127.1(4) . . ?
C53 O5 C55 114.3(5) . . ?
C53 O5 Li4 116.2(4) . . ?
C113 O15 Li11 120.7(4) . . ?
C115 O15 C113 116.3(5) . . ?
C115 O15 Li11 121.5(5) . . ?
C57 O7 Li5 117.5(5) . . ?
C59 O7 C57 114.8(8) . . ?
C59 O7 Li5 123.2(6) . . ?
C97 O10 C99 116.0(5) . . ?
C97 O10 Li8 115.6(4) . . ?
C99 O10 Li8 126.4(5) . . ?
C33 O1 C35 112.7(5) . . ?
C33 O1 Li1 114.9(4) . . ?
C35 O1 Li1 123.8(6) . . ?
C45 O4 Li3 119.0(5) . . ?
C47 O4 C45 112.6(6) . . ?
C47 O4 Li3 126.5(6) . . ?
C51 O6 Li4 121.2(5) . . ?
C49 O6 C51 111.7(6) . . ?
C49 O6 Li4 123.4(5) . . ?
C123 O14 Li10 122.4(5) . . ?
C121 O14 C123 112.7(6) . . ?
C121 O14 Li10 124.8(6) . . ?
C105 O9 Li7 115.2(5) . . ?
C107 O9 C105 111.4(6) . . ?
C107 O9 Li7 127.8(6) . . ?
C41 O2 C43 113.7(6) . . ?
C41 O2 Li2 118.4(5) . . ?
C43 O2 Li2 127.9(6) . . ?
C117 O13 C119 112.9(6) . . ?
C117 O13 Li10 111.3(5) . . ?
C119 O13 Li10 134.8(5) . . ?
Ni1 C14 H14 119(3) . . ?
Ni1 C14 Li2 65.7(2) . . ?
C13 C14 Ni1 68.5(2) . . ?
C13 C14 H14 116(3) . . ?
C13 C14 C15 122.5(4) . . ?
C13 C14 Li2 109.5(4) . . ?
C15 C14 Ni1 122.3(3) . . ?
C15 C14 H14 106(3) . . ?
C15 C14 Li2 126.7(4) . . ?
Li2 C14 H14 55(3) . . ?
C103 O11 Li8 119.5(5) . . ?
C101 O11 C103 117.3(6) . . ?
C101 O11 Li8 123.1(6) . . ?
Ni1 C13 H13 125(3) . . ?
Ni1 C13 Li1 69.2(3) . . ?
C14 C13 Ni1 68.2(2) . . ?
C14 C13 H13 113(3) . . ?
C14 C13 C20 123.1(4) . . ?
C14 C13 Li1 116.6(4) . . ?
C20 C13 Ni1 118.7(3) . . ?
C20 C13 H13 105(3) . . ?
C20 C13 Li1 117.9(4) . . ?
Li1 C13 H13 62(3) . . ?
C39 O3 Li3 113.9(5) . . ?
C39 O3 C37 111.0(7) . . ?
C37 O3 Li3 133.6(7) . . ?
Ni2 C18 H18 118(3) . . ?
Ni2 C18 Li6 63.0(2) . . ?
C17 C18 Ni2 68.3(2) . . ?
C17 C18 H18 110(3) . . ?
C17 C18 C19 123.8(4) . . ?
C17 C18 Li6 105.6(4) . . ?
C19 C18 Ni2 117.6(3) . . ?
C19 C18 H18 112(3) . . ?
C19 C18 Li6 127.5(4) . . ?
Li6 C18 H18 58(2) . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 C16 113.4(4) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
Ni1 C7 Li3 74.0(3) . . ?
Ni1 C7 Li2 67.9(3) . . ?
C12 C7 Ni1 125.2(3) . . ?
C12 C7 Li3 97.1(4) . . ?
C12 C7 Li2 121.1(4) . . ?
C8 C7 Ni1 122.0(4) . . ?
C8 C7 C12 112.4(4) . . ?
C8 C7 Li3 106.6(4) . . ?
C8 C7 Li2 78.6(4) . . ?
Li3 C7 Li2 136.8(4) . . ?
Ni3 C78 H78 119(3) . . ?
Ni3 C78 Li9 66.8(2) . . ?
C77 C78 Ni3 69.3(2) . . ?
C77 C78 H78 111(3) . . ?
C77 C78 C79 124.3(4) . . ?
C77 C78 Li9 112.5(4) . . ?
C79 C78 Ni3 118.0(3) . . ?
C79 C78 H78 110(3) . . ?
C79 C78 Li9 120.9(4) . . ?
Li9 C78 H78 57(3) . . ?
Ni3 C77 H77 122(3) . . ?
Ni3 C77 Li7 67.9(3) . . ?
C78 C77 Ni3 67.3(2) . . ?
C78 C77 H77 114(3) . . ?
C78 C77 C84 123.3(4) . . ?
C78 C77 Li7 114.7(4) . . ?
C84 C77 Ni3 118.6(3) . . ?
C84 C77 H77 108(3) . . ?
C84 C77 Li7 119.0(4) . . ?
Li7 C77 H77 60(3) . . ?
Ni4 C85 Li10 75.8(3) . . ?
Ni4 C85 Li11 69.2(2) . . ?
C90 C85 Ni4 123.3(3) . . ?
C90 C85 C86 112.5(4) . . ?
C90 C85 Li10 105.2(4) . . ?
C90 C85 Li11 82.9(3) . . ?
C86 C85 Ni4 124.2(4) . . ?
C86 C85 Li10 92.6(4) . . ?
C86 C85 Li11 119.0(4) . . ?
Li11 C85 Li10 142.0(4) . . ?
Ni3 C71 Li8 74.4(3) . . ?
Ni3 C71 Li7 68.1(2) . . ?
C72 C71 Ni3 126.7(4) . . ?
C72 C71 C76 112.9(4) . . ?
C72 C71 Li8 95.3(4) . . ?
C72 C71 Li7 116.2(4) . . ?
C76 C71 Ni3 120.4(3) . . ?
C76 C71 Li8 103.6(4) . . ?
C76 C71 Li7 86.0(4) . . ?
Li8 C71 Li7 140.7(4) . . ?
C78 C79 H79A 108.5 . . ?
C78 C79 H79B 108.5 . . ?
C78 C79 C80 114.9(4) . . ?
H79A C79 H79B 107.5 . . ?
C80 C79 H79A 108.5 . . ?
C80 C79 H79B 108.5 . . ?
Ni4 C91 Li10 73.9(3) . . ?
Ni4 C91 Li12 68.2(3) . . ?
C96 C91 Ni4 124.7(4) . . ?
C96 C91 Li10 105.3(4) . . ?
C96 C91 Li12 112.1(4) . . ?
C92 C91 Ni4 121.9(4) . . ?
C92 C91 C96 112.9(4) . . ?
C92 C91 Li10 99.3(4) . . ?
C92 C91 Li12 85.1(4) . . ?
Li12 C91 Li10 137.2(4) . . ?
Ni4 C82 H82 115(3) . . ?
Ni4 C82 Li11 67.7(2) . . ?
C83 C82 Ni4 118.8(3) . . ?
C83 C82 H82 113(3) . . ?
C83 C82 Li11 119.7(4) . . ?
C81 C82 Ni4 68.1(2) . . ?
C81 C82 H82 111(3) . . ?
C81 C82 C83 123.5(4) . . ?
C81 C82 Li11 114.3(4) . . ?
Li11 C82 H82 54(3) . . ?
C82 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
C82 C83 C84 113.7(4) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
C125 O16 Li12 114.0(7) . . ?
C127 O16 C125 108.6(8) . . ?
C127 O16 Li12 127.0(7) . . ?
Ni2 C17 H17 120(3) . . ?
Ni2 C17 Li5 69.1(2) . . ?
C18 C17 Ni2 68.4(2) . . ?
C18 C17 H17 110(3) . . ?
C18 C17 C16 123.1(4) . . ?
C18 C17 Li5 118.8(4) . . ?
C16 C17 Ni2 118.4(3) . . ?
C16 C17 H17 111(3) . . ?
C16 C17 Li5 115.2(4) . . ?
Li5 C17 H17 61(3) . . ?
Ni4 C81 H81 121(3) . . ?
Ni4 C81 Li12 67.7(3) . . ?
C82 C81 Ni4 68.7(2) . . ?
C82 C81 H81 111(3) . . ?
C82 C81 C80 123.3(4) . . ?
C82 C81 Li12 112.2(4) . . ?
C80 C81 Ni4 118.7(3) . . ?
C80 C81 H81 109(3) . . ?
C80 C81 Li12 122.5(4) . . ?
Li12 C81 H81 59(3) . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C81 C80 C79 113.5(4) . . ?
C81 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
C77 C84 C83 114.6(4) . . ?
C77 C84 H84A 108.6 . . ?
C77 C84 H84B 108.6 . . ?
C83 C84 H84A 108.6 . . ?
C83 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
Ni3 C65 Li8 74.4(3) . . ?
Ni3 C65 Li9 68.1(3) . . ?
C70 C65 Ni3 124.8(4) . . ?
C70 C65 Li8 94.7(4) . . ?
C70 C65 Li9 119.2(4) . . ?
C66 C65 Ni3 122.7(4) . . ?
C66 C65 C70 112.3(4) . . ?
C66 C65 Li8 106.9(4) . . ?
C66 C65 Li9 81.7(4) . . ?
Li8 C65 Li9 139.4(4) . . ?
C85 C90 H90 118.1 . . ?
C85 C90 Li11 63.9(3) . . ?
C89 C90 C85 123.9(5) . . ?
C89 C90 H90 118.1 . . ?
C89 C90 Li11 126.1(4) . . ?
Li11 C90 H90 80.9 . . ?
C65 C70 H70 118.1 . . ?
C69 C70 C65 123.8(5) . . ?
C69 C70 H70 118.1 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 C15 114.3(4) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
Ni2 C21 Li4 75.1(3) . . ?
Ni2 C21 Li6 65.5(2) . . ?
C26 C21 Ni2 122.4(3) . . ?
C26 C21 Li4 102.2(4) . . ?
C26 C21 Li6 81.9(4) . . ?
C22 C21 Ni2 124.3(3) . . ?
C22 C21 C26 113.2(4) . . ?
C22 C21 Li4 97.3(4) . . ?
C22 C21 Li6 122.8(4) . . ?
Li4 C21 Li6 134.7(4) . . ?
Ni1 C1 Li3 73.3(3) . . ?
Ni1 C1 Li1 70.0(2) . . ?
C6 C1 Ni1 121.7(3) . . ?
C6 C1 Li3 107.3(4) . . ?
C6 C1 Li1 85.9(4) . . ?
C2 C1 Ni1 125.7(4) . . ?
C2 C1 C6 112.6(4) . . ?
C2 C1 Li3 93.0(4) . . ?
C2 C1 Li1 114.6(4) . . ?
Li1 C1 Li3 142.5(4) . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C18 C19 C20 115.5(4) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
Ni2 C27 Li5 69.8(3) . . ?
Ni2 C27 Li4 74.9(3) . . ?
C32 C27 Ni2 122.1(4) . . ?
C32 C27 Li5 84.5(4) . . ?
C32 C27 Li4 108.8(4) . . ?
C28 C27 Ni2 125.3(4) . . ?
C28 C27 C32 112.6(4) . . ?
C28 C27 Li5 116.5(4) . . ?
C28 C27 Li4 89.9(4) . . ?
Li4 C27 Li5 144.0(4) . . ?
C13 C20 C19 114.7(4) . . ?
C13 C20 H20A 108.6 . . ?
C13 C20 H20B 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C7 C12 H12 118.5 . . ?
C11 C12 C7 123.0(5) . . ?
C11 C12 H12 118.5 . . ?
C1 C6 H6 118.1 . . ?
C1 C6 Li1 61.4(3) . . ?
C5 C6 C1 123.9(5) . . ?
C5 C6 H6 118.1 . . ?
C5 C6 Li1 125.4(4) . . ?
Li1 C6 H6 83.8 . . ?
C86 C87 H87 119.7 . . ?
C86 C87 C88 120.5(5) . . ?
C88 C87 H87 119.7 . . ?
C61 O8 Li6 120.0(7) . . ?
C61 O8 C63 121.2(8) . . ?
C63 O8 Li6 115.0(7) . . ?
C85 C86 H86 118.0 . . ?
C85 C86 Li10 56.6(3) . . ?
C87 C86 C85 124.0(5) . . ?
C87 C86 H86 118.0 . . ?
C87 C86 Li10 120.9(4) . . ?
Li10 C86 H86 92.3 . . ?
C71 C72 H72 117.9 . . ?
C73 C72 C71 124.3(5) . . ?
C73 C72 H72 117.9 . . ?
C65 C66 H66 117.8 . . ?
C65 C66 Li9 64.9(3) . . ?
C67 C66 C65 124.4(5) . . ?
C67 C66 H66 117.8 . . ?
C67 C66 Li9 125.7(4) . . ?
Li9 C66 H66 80.1 . . ?
C21 C26 H26 118.1 . . ?
C21 C26 Li6 66.1(3) . . ?
C25 C26 C21 123.8(5) . . ?
C25 C26 H26 118.1 . . ?
C25 C26 Li6 128.1(5) . . ?
Li6 C26 H26 77.1 . . ?
C91 C96 H96 118.3 . . ?
C95 C96 C91 123.5(5) . . ?
C95 C96 H96 118.3 . . ?
C90 C89 H89 119.9 . . ?
C88 C89 C90 120.2(5) . . ?
C88 C89 H89 119.9 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(5) . . ?
C74 C73 H73 119.9 . . ?
C27 C32 H32 118.2 . . ?
C27 C32 Li5 62.8(3) . . ?
C31 C32 C27 123.6(6) . . ?
C31 C32 H32 118.2 . . ?
C31 C32 Li5 124.2(4) . . ?
Li5 C32 H32 83.7 . . ?
C71 C76 H76 118.4 . . ?
C71 C76 Li7 62.1(3) . . ?
C75 C76 C71 123.2(5) . . ?
C75 C76 H76 118.4 . . ?
C75 C76 Li7 125.6(5) . . ?
Li7 C76 H76 83.1 . . ?
C7 C8 H8 117.8 . . ?
C7 C8 Li2 68.6(3) . . ?
C9 C8 C7 124.5(5) . . ?
C9 C8 H8 117.8 . . ?
C9 C8 Li2 124.9(5) . . ?
Li2 C8 H8 77.2 . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.5(5) . . ?
C3 C2 H2 118.3 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 H11 119.2 . . ?
C70 C69 H69 119.8 . . ?
C68 C69 C70 120.3(5) . . ?
C68 C69 H69 119.8 . . ?
C21 C22 H22 118.1 . . ?
C23 C22 C21 123.7(5) . . ?
C23 C22 H22 118.1 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C91 C92 H92 118.1 . . ?
C91 C92 Li12 63.2(3) . . ?
C93 C92 C91 123.7(5) . . ?
C93 C92 H92 118.1 . . ?
C93 C92 Li12 122.4(5) . . ?
Li12 C92 H92 84.8 . . ?
C87 C88 H88 120.6 . . ?
C89 C88 C87 118.8(5) . . ?
C89 C88 H88 120.6 . . ?
C11 C10 H10 120.9 . . ?
C9 C10 C11 118.1(5) . . ?
C9 C10 H10 120.9 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4 120.9 . . ?
C27 C28 H28 118.2 . . ?
C27 C28 Li4 58.9(3) . . ?
C29 C28 C27 123.6(6) . . ?
C29 C28 H28 118.2 . . ?
C29 C28 Li4 122.4(4) . . ?
Li4 C28 H28 88.8 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(5) . . ?
C68 C67 H67 119.9 . . ?
C76 C75 H75 119.8 . . ?
C74 C75 C76 120.5(5) . . ?
C74 C75 H75 119.8 . . ?
C25 C24 H24 120.9 . . ?
C25 C24 C23 118.2(5) . . ?
C23 C24 H24 120.9 . . ?
O5 C55 H55A 109.2 . . ?
O5 C55 H55B 109.2 . . ?
O5 C55 C56 112.0(5) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C69 C68 C67 118.9(5) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.9(5) . . ?
C75 C74 H74 120.6 . . ?
C31 C30 H30 121.0 . . ?
C31 C30 C29 117.9(6) . . ?
C29 C30 H30 121.0 . . ?
C92 C93 H93 119.4 . . ?
C94 C93 C92 121.3(6) . . ?
C94 C93 H93 119.4 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C96 C95 H95 119.6 . . ?
C94 C95 C96 120.8(6) . . ?
C94 C95 H95 119.6 . . ?
C93 C94 C95 117.8(5) . . ?
C93 C94 H94 121.1 . . ?
C95 C94 H94 121.1 . . ?
O15 C113 H11A 109.4 . . ?
O15 C113 H11B 109.4 . . ?
O15 C113 C114 111.1(6) . . ?
H11A C113 H11B 108.0 . . ?
C114 C113 H11A 109.4 . . ?
C114 C113 H11B 109.4 . . ?
O1 C33 H33A 109.3 . . ?
O1 C33 H33B 109.3 . . ?
O1 C33 C34 111.8(6) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
O10 C97 H97A 108.2 . . ?
O10 C97 H97B 108.2 . . ?
O10 C97 C98 116.5(7) . . ?
H97A C97 H97B 107.3 . . ?
C98 C97 H97A 108.2 . . ?
C98 C97 H97B 108.2 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
O6 C51 H51A 108.9 . . ?
O6 C51 H51B 108.9 . . ?
O6 C51 C52 113.5(7) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O15 C115 H11C 108.6 . . ?
O15 C115 H11D 108.6 . . ?
O15 C115 C116 114.8(8) . . ?
H11C C115 H11D 107.5 . . ?
C116 C115 H11C 108.6 . . ?
C116 C115 H11D 108.6 . . ?
O10 C99 H99A 108.8 . . ?
O10 C99 H99B 108.8 . . ?
H99A C99 H99B 107.7 . . ?
C100 C99 O10 113.6(6) . . ?
C100 C99 H99A 108.8 . . ?
C100 C99 H99B 108.8 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
H11E C114 H11F 109.5 . . ?
H11E C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
O2 C41 H41A 108.8 . . ?
O2 C41 H41B 108.8 . . ?
O2 C41 C42 113.6(7) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
O3 C39 H39A 109.3 . . ?
O3 C39 H39B 109.3 . . ?
O3 C39 C40 111.6(8) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
O9 C105 H10A 109.0 . . ?
O9 C105 H10B 109.0 . . ?
O9 C105 C106 113.1(7) . . ?
H10A C105 H10B 107.8 . . ?
C106 C105 H10A 109.0 . . ?
C106 C105 H10B 109.0 . . ?
O1 C35 H35A 109.0 . . ?
O1 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 O1 112.7(7) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
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 . . ?
O5 C53 H53A 108.5 . . ?
O5 C53 H53B 108.5 . . ?
O5 C53 C54 115.2(7) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
O4 C45 H45A 110.6 . . ?
O4 C45 H45B 110.6 . . ?
O4 C45 C46 105.7(8) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O13 C117 H11H 109.1 . . ?
O13 C117 H11I 109.1 . . ?
O13 C117 C118 112.3(8) . . ?
H11H C117 H11I 107.9 . . ?
C118 C117 H11H 109.1 . . ?
C118 C117 H11I 109.1 . . ?
O7 C57 H57A 108.6 . . ?
O7 C57 H57B 108.6 . . ?
C58 C57 O7 114.8(7) . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.5 . . ?
O14 C123 H12A 109.1 . . ?
O14 C123 H12B 109.1 . . ?
O14 C123 C124 112.4(8) . . ?
H12A C123 H12B 107.9 . . ?
C124 C123 H12A 109.1 . . ?
C124 C123 H12B 109.1 . . ?
C105 C106 H10C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 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 . . ?
O11 C103 H10F 108.5 . . ?
O11 C103 H10G 108.5 . . ?
H10F C103 H10G 107.5 . . ?
C104 C103 O11 115.2(10) . . ?
C104 C103 H10F 108.5 . . ?
C104 C103 H10G 108.5 . . ?
O13 C119 H11J 108.8 . . ?
O13 C119 H11K 108.8 . . ?
H11J C119 H11K 107.7 . . ?
C120 C119 O13 114.0(7) . . ?
C120 C119 H11J 108.8 . . ?
C120 C119 H11K 108.8 . . ?
O2 C43 H43A 109.0 . . ?
O2 C43 H43B 109.0 . . ?
O2 C43 C44 112.7(8) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
O4 C47 H47A 109.0 . . ?
O4 C47 H47B 109.0 . . ?
O4 C47 C48 112.9(8) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 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 . . ?
O14 C121 H12C 108.0 . . ?
O14 C121 H12D 108.0 . . ?
H12C C121 H12D 107.2 . . ?
C122 C121 O14 117.3(8) . . ?
C122 C121 H12C 108.0 . . ?
C122 C121 H12D 108.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C123 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
C123 C124 H12G 109.5 . . ?
H12E C124 H12F 109.5 . . ?
H12E C124 H12G 109.5 . . ?
H12F C124 H12G 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
O6 C49 H49A 109.0 . . ?
O6 C49 H49B 109.0 . . ?
O6 C49 C50 113.1(12) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C119 C120 H12H 109.5 . . ?
C119 C120 H12I 109.5 . . ?
C119 C120 H12J 109.5 . . ?
H12H C120 H12I 109.5 . . ?
H12H C120 H12J 109.5 . . ?
H12I C120 H12J 109.5 . . ?
O9 C107 H10K 108.5 . . ?
O9 C107 H10L 108.5 . . ?
H10K C107 H10L 107.5 . . ?
C108 C107 O9 115.3(10) . . ?
C108 C107 H10K 108.5 . . ?
C108 C107 H10L 108.5 . . ?
O11 C101 C102 118.4(9) . . ?
O11 C101 H10M 107.7 . . ?
O11 C101 H10N 107.7 . . ?
C102 C101 H10M 107.7 . . ?
C102 C101 H10N 107.7 . . ?
H10M C101 H10N 107.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11L C116 H11M 109.5 . . ?
H11L C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
O10 Li8 Ni3 106.0(4) . . ?
O10 Li8 C71 119.2(4) . . ?
O10 Li8 C65 114.2(5) . . ?
O11 Li8 Ni3 150.2(5) . . ?
O11 Li8 O10 103.8(5) . . ?
O11 Li8 C71 114.8(5) . . ?
O11 Li8 C65 120.5(5) . . ?
C71 Li8 Ni3 46.6(2) . . ?
C71 Li8 C65 84.6(3) . . ?
C65 Li8 Ni3 46.4(2) . . ?
O7 C59 C60 124.9(12) . . ?
O7 C59 H59A 106.1 . . ?
O7 C59 H59B 106.1 . . ?
C60 C59 H59A 106.1 . . ?
C60 C59 H59B 106.1 . . ?
H59A C59 H59B 106.3 . . ?
Ni4 Li10 C86 67.2(2) . . ?
O14 Li10 Ni4 146.4(5) . . ?
O14 Li10 O13 107.3(4) . . ?
O14 Li10 C85 121.7(5) . . ?
O14 Li10 C91 111.6(4) . . ?
O14 Li10 C86 119.6(4) . . ?
O13 Li10 Ni4 106.2(4) . . ?
O13 Li10 C85 110.6(4) . . ?
O13 Li10 C91 120.4(5) . . ?
O13 Li10 C86 83.9(3) . . ?
C85 Li10 Ni4 45.98(19) . . ?
C85 Li10 C91 84.7(3) . . ?
C85 Li10 C86 30.78(18) . . ?
C91 Li10 Ni4 45.68(18) . . ?
C91 Li10 C86 111.8(3) . . ?
O4 Li3 Ni1 150.8(5) . . ?
O4 Li3 O3 102.3(4) . . ?
O4 Li3 C7 114.2(4) . . ?
O4 Li3 C1 121.2(5) . . ?
O3 Li3 Ni1 106.8(4) . . ?
O3 Li3 C7 124.0(5) . . ?
O3 Li3 C1 111.8(4) . . ?
C7 Li3 Ni1 46.60(19) . . ?
C7 Li3 C1 84.2(3) . . ?
C1 Li3 Ni1 46.71(19) . . ?
C117 C118 H11O 109.5 . . ?
C117 C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11O C118 H11P 109.5 . . ?
H11O C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C103 C104 H10O 109.5 . . ?
C103 C104 H10P 109.5 . . ?
C103 C104 H10Q 109.5 . . ?
H10O C104 H10P 109.5 . . ?
H10O C104 H10Q 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
Ni2 Li5 Br2 95.0(3) . . ?
Ni2 Li5 H17 69.3(14) . . ?
Ni2 Li5 C32 71.4(2) . . ?
Ni2 Li5 Li6 46.7(2) . . ?
Br2 Li5 H17 93.4(14) . . ?
Br2 Li5 C32 97.7(3) . . ?
Br2 Li5 Li6 48.7(2) . . ?
O7 Li5 Ni2 155.3(4) . . ?
O7 Li5 Br2 106.6(4) . . ?
O7 Li5 C17 112.7(4) . . ?
O7 Li5 H17 96.9(14) . . ?
O7 Li5 C27 125.6(4) . . ?
O7 Li5 C32 116.2(4) . . ?
O7 Li5 Li6 150.4(4) . . ?
C17 Li5 Ni2 48.3(2) . . ?
C17 Li5 Br2 104.9(4) . . ?
C17 Li5 H17 24.1(14) . . ?
C17 Li5 C32 116.3(4) . . ?
C17 Li5 Li6 67.9(3) . . ?
C27 Li5 Ni2 48.06(19) . . ?
C27 Li5 Br2 117.8(3) . . ?
C27 Li5 C17 85.4(3) . . ?
C27 Li5 H17 109.4(15) . . ?
C27 Li5 C32 32.7(2) . . ?
C27 Li5 Li6 83.9(3) . . ?
C32 Li5 H17 139.9(15) . . ?
C32 Li5 Li6 86.7(3) . . ?
Li6 Li5 H17 72.2(14) . . ?
O16 C125 H12K 108.8 . . ?
O16 C125 H12L 108.8 . . ?
O16 C125 C126 113.8(11) . . ?
H12K C125 H12L 107.7 . . ?
C126 C125 H12K 108.8 . . ?
C126 C125 H12L 108.8 . . ?
Ni2 Li4 C28 68.4(2) . . ?
O5 Li4 Ni2 105.9(4) . . ?
O5 Li4 O6 101.8(4) . . ?
O5 Li4 C21 114.9(4) . . ?
O5 Li4 C27 118.7(4) . . ?
O5 Li4 C28 94.2(4) . . ?
O6 Li4 Ni2 152.3(5) . . ?
O6 Li4 C21 119.2(5) . . ?
O6 Li4 C27 118.9(4) . . ?
O6 Li4 C28 110.7(4) . . ?
C21 Li4 Ni2 46.4(2) . . ?
C21 Li4 C27 84.1(3) . . ?
C21 Li4 C28 112.8(4) . . ?
C27 Li4 Ni2 46.2(2) . . ?
C27 Li4 C28 31.2(2) . . ?
Ni1 Li1 H13 70.4(14) . . ?
Ni1 Li1 C6 71.3(3) . . ?
Ni1 Li1 Li2 47.2(2) . . ?
Br1 Li1 Ni1 94.4(3) . . ?
Br1 Li1 H13 97.6(13) . . ?
Br1 Li1 C6 96.1(3) . . ?
Br1 Li1 Li2 47.9(2) . . ?
O1 Li1 Ni1 153.1(5) . . ?
O1 Li1 Br1 111.2(4) . . ?
O1 Li1 C13 114.2(4) . . ?
O1 Li1 H13 97.4(14) . . ?
O1 Li1 C1 120.1(4) . . ?
O1 Li1 C6 112.1(4) . . ?
O1 Li1 Li2 154.6(5) . . ?
C13 Li1 Ni1 47.7(2) . . ?
C13 Li1 Br1 105.9(3) . . ?
C13 Li1 H13 24.5(14) . . ?
C13 Li1 C6 115.6(4) . . ?
C13 Li1 Li2 67.9(3) . . ?
C1 Li1 Ni1 48.5(2) . . ?
C1 Li1 Br1 116.9(4) . . ?
C1 Li1 C13 84.8(3) . . ?
C1 Li1 H13 109.0(15) . . ?
C1 Li1 C6 32.7(2) . . ?
C1 Li1 Li2 85.1(3) . . ?
C6 Li1 H13 140.1(15) . . ?
C6 Li1 Li2 87.2(3) . . ?
Li2 Li1 H13 75.0(13) . . ?
C121 C122 H12M 109.5 . . ?
C121 C122 H12N 109.5 . . ?
C121 C122 H12O 109.5 . . ?
H12M C122 H12N 109.5 . . ?
H12M C122 H12O 109.5 . . ?
H12N C122 H12O 109.5 . . ?
C99 C100 H10R 109.5 . . ?
C99 C100 H10S 109.5 . . ?
C99 C100 H10T 109.5 . . ?
H10R C100 H10S 109.5 . . ?
H10R C100 H10T 109.5 . . ?
H10S C100 H10T 109.5 . . ?
Ni3 Li7 Br3 93.2(3) . . ?
Ni3 Li7 H77 72.7(14) . . ?
Ni3 Li7 C76 70.2(3) . . ?
Ni3 Li7 Li9 46.1(2) . . ?
Br3 Li7 H77 96.2(14) . . ?
Br3 Li7 C76 98.9(3) . . ?
Br3 Li7 Li9 48.0(2) . . ?
O9 Li7 Ni3 149.8(5) . . ?
O9 Li7 Br3 115.6(4) . . ?
O9 Li7 C77 111.0(4) . . ?
O9 Li7 H77 94.1(14) . . ?
O9 Li7 C71 117.2(5) . . ?
O9 Li7 C76 111.6(4) . . ?
O9 Li7 Li9 156.7(5) . . ?
C77 Li7 Ni3 48.5(2) . . ?
C77 Li7 Br3 104.9(3) . . ?
C77 Li7 H77 26.2(14) . . ?
C77 Li7 C76 114.2(4) . . ?
C77 Li7 Li9 66.4(3) . . ?
C71 Li7 Ni3 48.2(2) . . ?
C71 Li7 Br3 118.1(4) . . ?
C71 Li7 C77 84.0(3) . . ?
C71 Li7 H77 109.7(14) . . ?
C71 Li7 C76 31.89(19) . . ?
C71 Li7 Li9 85.9(3) . . ?
C76 Li7 H77 140.4(15) . . ?
C76 Li7 Li9 89.3(3) . . ?
Li9 Li7 H77 74.2(14) . . ?
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 . . ?
Ni4 Li11 Br4 94.4(3) . . ?
Ni4 Li11 H82 69.4(15) . . ?
Ni4 Li11 C90 73.1(2) . . ?
Ni4 Li11 Li12 47.3(2) . . ?
Br4 Li11 H82 96.2(14) . . ?
Br4 Li11 C90 101.5(3) . . ?
Br4 Li11 Li12 48.2(2) . . ?
O15 Li11 Ni4 150.7(5) . . ?
O15 Li11 Br4 111.4(4) . . ?
O15 Li11 C85 121.3(5) . . ?
O15 Li11 C82 109.0(4) . . ?
O15 Li11 H82 93.3(15) . . ?
O15 Li11 C90 113.1(4) . . ?
O15 Li11 Li12 150.6(4) . . ?
C85 Li11 Ni4 48.5(2) . . ?
C85 Li11 Br4 119.9(4) . . ?
C85 Li11 C82 83.4(3) . . ?
C85 Li11 H82 106.8(15) . . ?
C85 Li11 C90 33.22(19) . . ?
C85 Li11 Li12 87.7(3) . . ?
C82 Li11 Ni4 48.06(19) . . ?
C82 Li11 Br4 105.7(3) . . ?
C82 Li11 H82 23.6(15) . . ?
C82 Li11 C90 115.7(4) . . ?
C82 Li11 Li12 66.6(3) . . ?
C90 Li11 H82 139.4(15) . . ?
C90 Li11 Li12 93.7(3) . . ?
Li12 Li11 H82 71.8(14) . . ?
Ni1 Li2 Br1 93.9(3) . . ?
Ni1 Li2 C14 46.16(19) . . ?
Ni1 Li2 H14 68.0(14) . . ?
Ni1 Li2 C8 72.4(3) . . ?
Ni1 Li2 Li1 47.3(2) . . ?
Br1 Li2 C14 104.0(4) . . ?
Br1 Li2 H14 99.7(14) . . ?
Br1 Li2 C8 110.4(4) . . ?
Br1 Li2 Li1 47.2(2) . . ?
O2 Li2 Ni1 149.6(5) . . ?
O2 Li2 Br1 115.4(4) . . ?
O2 Li2 C14 114.2(5) . . ?
O2 Li2 H14 97.5(14) . . ?
O2 Li2 C7 113.4(5) . . ?
O2 Li2 C8 102.6(4) . . ?
O2 Li2 Li1 157.5(5) . . ?
C14 Li2 H14 22.6(13) . . ?
C14 Li2 C8 110.3(4) . . ?
C14 Li2 Li1 66.0(3) . . ?
C7 Li2 Ni1 47.4(2) . . ?
C7 Li2 Br1 124.6(4) . . ?
C7 Li2 C14 77.7(3) . . ?
C7 Li2 H14 98.3(14) . . ?
C7 Li2 C8 32.9(2) . . ?
C7 Li2 Li1 88.9(3) . . ?
C8 Li2 H14 131.2(14) . . ?
C8 Li2 Li1 97.9(3) . . ?
Li1 Li2 H14 75.2(13) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
C127 C128 H12P 109.5 . . ?
C127 C128 H12Q 109.5 . . ?
C127 C128 H12R 109.5 . . ?
O16 C127 H12S 108.0 . . ?
O16 C127 H12T 108.0 . . ?
C128 C127 O16 117.3(11) . . ?
C128 C127 H12S 108.0 . . ?
C128 C127 H12T 108.0 . . ?
H12S C127 H12T 107.2 . . ?
O8 C61 H61A 109.2 . . ?
O8 C61 H61B 109.2 . . ?
C62 C61 O8 112.0(10) . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
Ni2 Li6 Br2 96.3(3) . . ?
Ni2 Li6 C18 47.01(19) . . ?
Ni2 Li6 H18 71.9(13) . . ?
Ni2 Li6 C21 48.0(2) . . ?
Ni2 Li6 C26 72.1(3) . . ?
Ni2 Li6 Li5 48.4(2) . . ?
Br2 Li6 C18 105.0(4) . . ?
Br2 Li6 H18 97.2(13) . . ?
Br2 Li6 C26 114.4(4) . . ?
Br2 Li6 Li5 48.3(2) . . ?
C18 Li6 H18 26.1(13) . . ?
C18 Li6 C26 109.6(4) . . ?
C18 Li6 Li5 67.7(3) . . ?
C21 Li6 Br2 128.8(4) . . ?
C21 Li6 C18 77.8(3) . . ?
C21 Li6 H18 102.0(14) . . ?
C21 Li6 C26 32.0(2) . . ?
C21 Li6 Li5 90.8(3) . . ?
O8 Li6 Ni2 157.1(6) . . ?
O8 Li6 Br2 106.7(5) . . ?
O8 Li6 C18 124.2(5) . . ?
O8 Li6 H18 105.0(14) . . ?
O8 Li6 C21 113.3(5) . . ?
O8 Li6 C26 97.3(4) . . ?
O8 Li6 Li5 154.4(5) . . ?
C26 Li6 H18 133.9(14) . . ?
C26 Li6 Li5 99.1(3) . . ?
Li5 Li6 H18 77.0(13) . . ?
Ni3 Li9 Br3 93.1(3) . . ?
Ni3 Li9 H78 70.6(15) . . ?
Ni3 Li9 C66 73.4(3) . . ?
Ni3 Li9 Li7 46.7(2) . . ?
Ni3 Li9 C109 148.5(5) . . ?
Br3 Li9 H78 97.2(14) . . ?
Br3 Li9 C66 104.7(4) . . ?
Br3 Li9 Li7 47.4(2) . . ?
Br3 Li9 C109 117.6(5) . . ?
C78 Li9 Ni3 47.7(2) . . ?
C78 Li9 Br3 104.8(3) . . ?
C78 Li9 H78 24.6(14) . . ?
C78 Li9 C66 114.3(4) . . ?
C78 Li9 Li7 66.4(3) . . ?
C78 Li9 C109 122.8(6) . . ?
C65 Li9 Ni3 48.6(2) . . ?
C65 Li9 Br3 121.4(4) . . ?
C65 Li9 C78 81.5(4) . . ?
C65 Li9 H78 105.2(15) . . ?
C65 Li9 C66 33.3(2) . . ?
C65 Li9 Li7 88.4(3) . . ?
C65 Li9 C109 104.6(4) . . ?
C66 Li9 H78 138.5(15) . . ?
C66 Li9 Li7 95.8(3) . . ?
C66 Li9 C109 91.0(4) . . ?
Li7 Li9 H78 73.8(14) . . ?
O12 Li9 Ni3 147.9(6) . . ?
O12 Li9 Br3 116.2(5) . . ?
O12 Li9 C78 108.2(5) . . ?
O12 Li9 H78 91.6(15) . . ?
O12 Li9 C65 116.4(5) . . ?
O12 Li9 C66 108.9(4) . . ?
O12 Li9 Li7 154.1(5) . . ?
O12 Li9 C109 18.9(4) . . ?
C109 Li9 H78 109.5(15) . . ?
C109 Li9 Li7 164.7(5) . . ?
O3 C37 H37A 109.2 . . ?
O3 C37 H37B 109.2 . . ?
O3 C37 C38 111.8(9) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O8 C63 H63A 115.3 . . ?
O8 C63 H63B 115.3 . . ?
C64 C63 O8 79.6(14) . . ?
C64 C63 H63A 115.3 . . ?
C64 C63 H63B 115.3 . . ?
H63A C63 H63B 112.3 . . ?
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 . . ?
Ni4 Li12 Br4 93.6(3) . . ?
Ni4 Li12 H81 71.5(14) . . ?
Ni4 Li12 C92 70.6(3) . . ?
Ni4 Li12 Li11 46.9(2) . . ?
Br4 Li12 H81 97.8(14) . . ?
Br4 Li12 C92 104.7(4) . . ?
Br4 Li12 Li11 47.7(2) . . ?
C91 Li12 Ni4 48.0(2) . . ?
C91 Li12 Br4 121.6(4) . . ?
C91 Li12 C81 80.2(3) . . ?
C91 Li12 H81 105.2(14) . . ?
C91 Li12 C92 31.7(2) . . ?
C91 Li12 Li11 88.2(3) . . ?
O16 Li12 Ni4 154.1(6) . . ?
O16 Li12 Br4 108.6(4) . . ?
O16 Li12 C91 123.0(5) . . ?
O16 Li12 C81 111.5(5) . . ?
O16 Li12 H81 91.9(14) . . ?
O16 Li12 C92 114.4(4) . . ?
O16 Li12 Li11 148.5(5) . . ?
C81 Li12 Ni4 47.4(2) . . ?
C81 Li12 Br4 105.8(4) . . ?
C81 Li12 H81 25.9(14) . . ?
C81 Li12 C92 111.1(4) . . ?
C81 Li12 Li11 66.8(3) . . ?
C92 Li12 H81 136.7(15) . . ?
C92 Li12 Li11 93.9(3) . . ?
Li11 Li12 H81 74.6(14) . . ?
C107 C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
C107 C108 H10W 109.5 . . ?
H10U C108 H10V 109.5 . . ?
H10U C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C109 O12 Li9 126.8(11) . . ?
C109 O12 C112 116.2(10) . . ?
C112 O12 Li9 116.2(6) . . ?
H11R C110 H11S 109.5 . . ?
H11R C110 H11T 109.5 . . ?
H11S C110 H11T 109.5 . . ?
C109 C110 H11R 109.5 . . ?
C109 C110 H11S 109.5 . . ?
C109 C110 H11T 109.5 . . ?
H11U C111 H11V 109.5 . . ?
H11U C111 H11W 109.5 . . ?
H11V C111 H11W 109.5 . . ?
C112 C111 H11U 109.5 . . ?
C112 C111 H11V 109.5 . . ?
C112 C111 H11W 109.5 . . ?
Li9 C109 H10X 143.8 . . ?
Li9 C109 H10Y 84.8 . . ?
O12 C109 Li9 34.3(7) . . ?
O12 C109 C110 101.5(14) . . ?
O12 C109 H10X 111.5 . . ?
O12 C109 H10Y 111.5 . . ?
C110 C109 Li9 92.5(9) . . ?
C110 C109 H10X 111.5 . . ?
C110 C109 H10Y 111.5 . . ?
H10X C109 H10Y 109.3 . . ?
O12 C112 H11X 109.6 . . ?
O12 C112 H11Y 109.6 . . ?
C111 C112 O12 110.2(8) . . ?
C111 C112 H11X 109.6 . . ?
C111 C112 H11Y 109.6 . . ?
H11X C112 H11Y 108.1 . . ?
C125 C126 H12U 109.5 . . ?
C125 C126 H12V 109.5 . . ?
C125 C126 H12W 109.5 . . ?
H12U C126 H12V 109.5 . . ?
H12U C126 H12W 109.5 . . ?
H12V C126 H12W 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
Ni3 C78 C77 C84 -110.2(4) . . . . ?
Ni3 C78 C77 Li7 50.1(3) . . . . ?
Ni3 C78 C79 C80 154.8(3) . . . . ?
Ni3 C77 C84 C83 -152.1(3) . . . . ?
Ni3 C71 C72 C73 -178.7(4) . . . . ?
Ni3 C71 C76 C75 177.8(5) . . . . ?
Ni3 C71 C76 Li7 61.7(3) . . . . ?
Ni3 C65 C70 C69 176.1(4) . . . . ?
Ni3 C65 C66 C67 -174.7(4) . . . . ?
Ni3 C65 C66 Li9 -57.3(4) . . . . ?
Ni4 C85 C90 C89 176.8(4) . . . . ?
Ni4 C85 C90 Li11 59.3(3) . . . . ?
Ni4 C85 C86 C87 -178.1(4) . . . . ?
Ni4 C85 C86 Li10 74.6(4) . . . . ?
Ni4 C91 C96 C95 172.8(4) . . . . ?
Ni4 C91 C92 C93 -173.0(5) . . . . ?
Ni4 C91 C92 Li12 -60.4(4) . . . . ?
Ni4 C82 C83 C84 -155.5(3) . . . . ?
Ni4 C82 C81 C80 111.1(4) . . . . ?
Ni4 C82 C81 Li12 -53.2(3) . . . . ?
Ni4 C81 C80 C79 155.2(3) . . . . ?
Ni2 C18 C17 C16 -110.7(4) . . . . ?
Ni2 C18 C17 Li5 49.1(3) . . . . ?
Ni2 C18 C19 C20 151.5(3) . . . . ?
Ni2 C17 C16 C15 -153.5(3) . . . . ?
Ni2 C21 C26 C25 -175.1(4) . . . . ?
Ni2 C21 C26 Li6 -54.1(4) . . . . ?
Ni2 C21 C22 C23 175.7(4) . . . . ?
Ni2 C27 C32 C31 176.7(4) . . . . ?
Ni2 C27 C32 Li5 62.0(3) . . . . ?
Ni2 C27 C28 C29 -178.1(4) . . . . ?
Ni2 C27 C28 Li4 71.3(4) . . . . ?
Ni1 C14 C13 C20 110.9(4) . . . . ?
Ni1 C14 C13 Li1 -51.1(3) . . . . ?
Ni1 C14 C15 C16 -155.4(3) . . . . ?
Ni1 C13 C20 C19 158.0(3) . . . . ?
Ni1 C7 C12 C11 -175.2(4) . . . . ?
Ni1 C7 C8 C9 173.0(5) . . . . ?
Ni1 C7 C8 Li2 54.6(4) . . . . ?
Ni1 C1 C6 C5 -178.8(4) . . . . ?
Ni1 C1 C6 Li1 -63.4(3) . . . . ?
Ni1 C1 C2 C3 179.1(4) . . . . ?
C14 C13 C20 C19 76.5(6) . . . . ?
C14 C15 C16 C17 108.4(5) . . . . ?
C13 C14 C15 C16 -71.8(6) . . . . ?
C18 C17 C16 C15 -71.9(6) . . . . ?
C18 C19 C20 C13 -103.6(5) . . . . ?
C15 C14 C13 Ni1 -115.5(4) . . . . ?
C15 C14 C13 C20 -4.6(7) . . . . ?
C15 C14 C13 Li1 -166.6(4) . . . . ?
C7 C12 C11 C10 2.2(9) . . . . ?
C7 C8 C9 C10 2.9(10) . . . . ?
C78 C77 C84 C83 -71.7(6) . . . . ?
C78 C79 C80 C81 -104.9(5) . . . . ?
C77 C78 C79 C80 71.7(6) . . . . ?
C85 C90 C89 C88 2.3(8) . . . . ?
C71 C72 C73 C74 1.3(9) . . . . ?
C71 C76 C75 C74 0.8(10) . . . . ?
C79 C78 C77 Ni3 110.5(4) . . . . ?
C79 C78 C77 C84 0.3(7) . . . . ?
C79 C78 C77 Li7 160.6(4) . . . . ?
C91 C96 C95 C94 -0.6(10) . . . . ?
C91 C92 C93 C94 0.6(11) . . . . ?
C82 C83 C84 C77 105.7(5) . . . . ?
C82 C81 C80 C79 73.1(5) . . . . ?
C83 C82 C81 Ni4 -110.9(4) . . . . ?
C83 C82 C81 C80 0.3(7) . . . . ?
C83 C82 C81 Li12 -164.1(4) . . . . ?
C17 C18 C19 C20 70.2(6) . . . . ?
C81 C82 C83 C84 -74.0(6) . . . . ?
C65 C70 C69 C68 -1.1(8) . . . . ?
C65 C66 C67 C68 -2.0(8) . . . . ?
C90 C85 C86 C87 -0.3(7) . . . . ?
C90 C85 C86 Li10 -107.6(4) . . . . ?
C90 C89 C88 C87 -2.0(9) . . . . ?
C70 C65 C66 C67 0.8(7) . . . . ?
C70 C65 C66 Li9 118.2(4) . . . . ?
C70 C69 C68 C67 -0.1(8) . . . . ?
C21 C26 C25 C24 -0.6(9) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C1 C6 C5 C4 -0.7(8) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C19 C18 C17 Ni2 109.5(4) . . . . ?
C19 C18 C17 C16 -1.2(7) . . . . ?
C19 C18 C17 Li5 158.5(4) . . . . ?
C27 C32 C31 C30 3.0(9) . . . . ?
C27 C28 C29 C30 0.2(9) . . . . ?
C12 C7 C8 C9 -0.7(8) . . . . ?
C12 C7 C8 Li2 -119.1(5) . . . . ?
C12 C11 C10 C9 0.1(9) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
C6 C5 C4 C3 1.5(8) . . . . ?
C86 C85 C90 C89 -1.1(7) . . . . ?
C86 C85 C90 Li11 -118.5(4) . . . . ?
C86 C87 C88 C89 0.6(8) . . . . ?
C72 C71 C76 C75 -0.7(8) . . . . ?
C72 C71 C76 Li7 -116.8(5) . . . . ?
C72 C73 C74 C75 -1.1(9) . . . . ?
C66 C65 C70 C69 0.7(7) . . . . ?
C66 C67 C68 C69 1.6(8) . . . . ?
C26 C21 C22 C23 -0.6(8) . . . . ?
C26 C25 C24 C23 -0.9(10) . . . . ?
C96 C91 C92 C93 -0.7(8) . . . . ?
C96 C91 C92 Li12 111.9(5) . . . . ?
C96 C95 C94 C93 0.4(10) . . . . ?
C32 C27 C28 C29 0.2(7) . . . . ?
C32 C27 C28 Li4 -110.3(5) . . . . ?
C32 C31 C30 C29 -2.4(10) . . . . ?
C76 C71 C72 C73 -0.4(7) . . . . ?
C76 C75 C74 C73 0.1(10) . . . . ?
C8 C7 C12 C11 -1.8(8) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
C2 C1 C6 Li1 115.0(4) . . . . ?
C11 C10 C9 C8 -2.5(10) . . . . ?
C22 C21 C26 C25 1.3(8) . . . . ?
C22 C21 C26 Li6 122.3(5) . . . . ?
C5 C4 C3 C2 -1.1(9) . . . . ?
C92 C91 C96 C95 0.7(8) . . . . ?
C92 C93 C94 C95 -0.4(11) . . . . ?
C88 C87 C86 C85 0.5(8) . . . . ?
C88 C87 C86 Li10 68.8(6) . . . . ?
C25 C24 C23 C22 1.5(10) . . . . ?
C28 C27 C32 C31 -1.8(7) . . . . ?
C28 C27 C32 Li5 -116.4(4) . . . . ?
C31 C30 C29 C28 0.9(10) . . . . ?
C55 O5 C53 C54 66.9(8) . . . . ?
C113 O15 C115 C116 -77.2(10) . . . . ?
C33 O1 C35 C36 149.5(9) . . . . ?
C97 O10 C99 C100 91.9(9) . . . . ?
C51 O6 C49 C50 -114.0(10) . . . . ?
C115 O15 C113 C114 -83.4(8) . . . . ?
C99 O10 C97 C98 66.0(9) . . . . ?
C41 O2 C43 C44 173.5(9) . . . . ?
C39 O3 C37 C38 153.4(13) . . . . ?
C105 O9 C107 C108 -166.8(11) . . . . ?
C35 O1 C33 C34 73.8(8) . . . . ?
C53 O5 C55 C56 71.0(7) . . . . ?
C45 O4 C47 C48 -149.1(9) . . . . ?
C117 O13 C119 C120 -164.6(9) . . . . ?
C57 O7 C59 C60 -178.6(12) . . . . ?
C123 O14 C121 C122 142.6(12) . . . . ?
C103 O11 C101 C102 -59.4(14) . . . . ?
C119 O13 C117 C118 -77.2(10) . . . . ?
C43 O2 C41 C42 -78.2(9) . . . . ?
C47 O4 C45 C46 -70.0(9) . . . . ?
C121 O14 C123 C124 72.3(9) . . . . ?
C49 O6 C51 C52 74.7(10) . . . . ?
C107 O9 C105 C106 86.1(9) . . . . ?
C101 O11 C103 C104 -68.3(11) . . . . ?
Li8 O10 C97 C98 -129.2(7) . . . . ?
Li8 O10 C99 C100 -71.1(10) . . . . ?
Li8 O11 C103 C104 110.1(9) . . . . ?
Li8 O11 C101 C102 122.4(9) . . . . ?
Li8 C71 C72 C73 106.8(6) . . . . ?
Li8 C71 C76 C75 -102.5(6) . . . . ?
Li8 C71 C76 Li7 141.4(4) . . . . ?
Li8 C65 C70 C69 -109.7(5) . . . . ?
Li8 C65 C66 C67 103.3(6) . . . . ?
Li8 C65 C66 Li9 -139.3(4) . . . . ?
C59 O7 C57 C58 81.9(11) . . . . ?
Li10 O14 C123 C124 -103.3(8) . . . . ?
Li10 O14 C121 C122 -41.9(15) . . . . ?
Li10 O13 C117 C118 112.5(7) . . . . ?
Li10 O13 C119 C120 2.6(15) . . . . ?
Li10 C85 C90 C89 -100.5(5) . . . . ?
Li10 C85 C90 Li11 142.1(4) . . . . ?
Li10 C85 C86 C87 107.3(5) . . . . ?
Li10 C91 C96 C95 -106.5(6) . . . . ?
Li10 C91 C92 C93 110.3(6) . . . . ?
Li10 C91 C92 Li12 -137.1(4) . . . . ?
Li3 O4 C45 C46 95.3(7) . . . . ?
Li3 O4 C47 C48 46.9(13) . . . . ?
Li3 O3 C39 C40 -114.1(8) . . . . ?
Li3 O3 C37 C38 -11(2) . . . . ?
Li3 C7 C12 C11 109.4(6) . . . . ?
Li3 C7 C8 C9 -105.9(7) . . . . ?
Li3 C7 C8 Li2 135.7(4) . . . . ?
Li3 C1 C6 C5 100.5(5) . . . . ?
Li3 C1 C6 Li1 -144.1(4) . . . . ?
Li3 C1 C2 C3 -109.3(5) . . . . ?
Li5 O7 C57 C58 -75.0(9) . . . . ?
Li5 O7 C59 C60 -23.1(19) . . . . ?
Li5 C17 C16 C15 127.7(4) . . . . ?
Li5 C27 C32 C31 114.7(6) . . . . ?
Li5 C27 C28 C29 -95.0(6) . . . . ?
Li5 C27 C28 Li4 154.4(5) . . . . ?
Li5 C32 C31 C30 80.7(8) . . . . ?
C125 O16 C127 C128 173.5(16) . . . . ?
Li4 O5 C55 C56 -91.1(7) . . . . ?
Li4 O5 C53 C54 -128.9(7) . . . . ?
Li4 O6 C51 C52 -126.3(7) . . . . ?
Li4 O6 C49 C50 87.6(10) . . . . ?
Li4 C21 C26 C25 104.9(6) . . . . ?
Li4 C21 C26 Li6 -134.1(4) . . . . ?
Li4 C21 C22 C23 -107.3(6) . . . . ?
Li4 C27 C32 C31 -99.7(6) . . . . ?
Li4 C27 C32 Li5 145.6(4) . . . . ?
Li4 C27 C28 C29 110.5(6) . . . . ?
Li4 C28 C29 C30 72.0(8) . . . . ?
Li1 O1 C33 C34 -75.4(7) . . . . ?
Li1 O1 C35 C36 -64.5(12) . . . . ?
Li1 C13 C20 C19 -121.8(4) . . . . ?
Li1 C1 C6 C5 -115.4(5) . . . . ?
Li1 C1 C2 C3 96.9(6) . . . . ?
Li1 C6 C5 C4 -77.4(7) . . . . ?
Li7 O9 C105 C106 -118.2(7) . . . . ?
Li7 O9 C107 C108 41.3(16) . . . . ?
Li7 C77 C84 C83 128.7(4) . . . . ?
Li7 C71 C72 C73 -97.5(6) . . . . ?
Li7 C71 C76 C75 116.1(6) . . . . ?
Li7 C76 C75 C74 78.2(8) . . . . ?
Li11 O15 C113 C114 110.6(7) . . . . ?
Li11 O15 C115 C116 88.7(9) . . . . ?
Li11 C85 C90 C89 117.5(5) . . . . ?
Li11 C85 C86 C87 -94.7(6) . . . . ?
Li11 C85 C86 Li10 158.1(5) . . . . ?
Li11 C82 C83 C84 125.2(4) . . . . ?
Li11 C82 C81 Ni4 50.9(3) . . . . ?
Li11 C82 C81 C80 162.0(4) . . . . ?
Li11 C82 C81 Li12 -2.3(5) . . . . ?
Li11 C90 C89 C88 82.7(7) . . . . ?
Li2 O2 C41 C42 103.0(7) . . . . ?
Li2 O2 C43 C44 -7.8(13) . . . . ?
Li2 C14 C13 Ni1 52.4(3) . . . . ?
Li2 C14 C13 C20 163.3(4) . . . . ?
Li2 C14 C13 Li1 1.4(5) . . . . ?
Li2 C14 C15 C16 122.4(4) . . . . ?
Li2 C7 C12 C11 -91.7(6) . . . . ?
Li2 C7 C8 C9 118.4(7) . . . . ?
Li2 C8 C9 C10 89.4(8) . . . . ?
C127 O16 C125 C126 87.5(14) . . . . ?
C61 O8 C63 C64 -104.5(16) . . . . ?
Li6 C18 C17 Ni2 -51.9(3) . . . . ?
Li6 C18 C17 C16 -162.5(4) . . . . ?
Li6 C18 C17 Li5 -2.8(5) . . . . ?
Li6 C18 C19 C20 -132.6(4) . . . . ?
Li6 C21 C26 C25 -121.0(6) . . . . ?
Li6 C21 C22 C23 94.8(6) . . . . ?
Li6 O8 C61 C62 75.4(12) . . . . ?
Li6 O8 C63 C64 97.5(13) . . . . ?
Li6 C26 C25 C24 -85.1(8) . . . . ?
Li9 C78 C77 Ni3 -52.3(3) . . . . ?
Li9 C78 C77 C84 -162.6(4) . . . . ?
Li9 C78 C77 Li7 -2.2(5) . . . . ?
Li9 C78 C79 C80 -126.8(4) . . . . ?
Li9 C65 C70 C69 93.7(6) . . . . ?
Li9 C65 C66 C67 -117.4(5) . . . . ?
Li9 C66 C67 C68 -83.8(7) . . . . ?
Li9 O12 C109 C110 -77.3(12) . . . . ?
Li9 O12 C112 C111 -117.0(9) . . . . ?
C37 O3 C39 C40 78.3(11) . . . . ?
C63 O8 C61 C62 -81.6(14) . . . . ?
Li12 C91 C96 C95 94.7(6) . . . . ?
Li12 C91 C92 C93 -112.6(7) . . . . ?
Li12 O16 C125 C126 -60.2(14) . . . . ?
Li12 O16 C127 C128 -44(2) . . . . ?
Li12 C81 C80 C79 -124.2(4) . . . . ?
Li12 C92 C93 C94 -76.8(9) . . . . ?
C109 O12 C112 C111 72.7(16) . . . . ?
C112 O12 C109 Li9 169.1(18) . . . . ?
C112 O12 C109 C110 91.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT241_jcm00321a_0m_a      
;
PROBLEM:High   'MainMol' Ueq as Compared to Neighbors of C109 Check
RESPONSE: These alerts correspond to the disorder found in most of the ether
solvents molecules (total of 16) of the structure. Despite our efforts to resolve
the disorder assigning two parts, the reported structure is the best we could achieve. 
The final model is of enough quality and consistent with other characterization techniques.
;
_vrf_PLAT220_jcm00321a_0m_a      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.1 Ratio 
RESPONSE: same as PLAT241
;
_vrf_PLAT230_jcm00321a_0m_a      
;
PROBLEM:Hirshfeld Test Diff for    O12      --C109     .       14.3 s.u.  
RESPONSE:same as PLAT241
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3_a
_database_code_depnum_ccdc_archive 'CCDC 2127442'
loop_
_audit_author_name
_audit_author_address
'Marina Perez-Jimenez'
;CSIC
Spain
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C58 H73 Li6 Ni2 O4'
_chemical_formula_sum            'C58 H73 Li6 Ni2 O4'
_chemical_formula_weight         993.22
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1760(12)
_cell_length_b                   14.1453(12)
_cell_length_c                   15.9321(15)
_cell_angle_alpha                101.573(3)
_cell_angle_beta                 103.502(4)
_cell_angle_gamma                101.439(3)
_cell_volume                     2733.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8645.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.511
_diffrn_reflns_theta_min         1.361
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean .
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6349
_reflns_number_total             11282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+2.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1806
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
3. Uiso/Uaniso restraints and constraints
C48 \\sim C47 \\sim O4 \\sim C45 \\sim C46: within 2A with sigma of 0.00001 and
sigma for terminal atoms of 0.00002 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C51(H51A,H51B), C41(H41A,H41B), C43(H43A,
 H43B), C47(H47A,H47B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C56(H56), C20(H20), C30(H30), C6(H6), C57(H57), C18(H18), C12(H12),
 C8(H8), C23(H23), C10(H10), C2(H2), C14(H14), C26(H26), C5(H5), C29(H29),
 C16(H16), C22(H22), C21(H21), C11(H11), C9(H9), C27(H27), C17(H17), C32(H32),
 C28(H28), C15(H15), C4(H4), C3(H3), C33(H33), C36(H36), C34(H34), C35(H35),
 C45(H45)
4.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C48(H48A,
 H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.41002(5) 0.60710(4) 0.76212(4) 0.02874(17) Uani 1 1 d . . . . .
Ni1 Ni 0.25928(5) 0.43586(4) 0.73973(4) 0.02861(16) Uani 1 1 d . . . . .
O1 O 0.0192(3) 0.1701(3) 0.7229(3) 0.0533(10) Uani 1 1 d . . . . .
O3 O 0.6625(3) 0.8749(3) 0.8252(3) 0.0497(9) Uani 1 1 d . . . . .
O2 O 0.1250(3) 0.6997(3) 0.8105(3) 0.0527(10) Uani 1 1 d . . . . .
C54 C 0.2702(3) 0.5418(3) 0.6785(3) 0.0290(10) Uani 1 1 d . . . . .
C53 C 0.3480(3) 0.4842(3) 0.6681(3) 0.0289(10) Uani 1 1 d . . . . .
O4 O 0.5769(4) 0.3686(4) 0.7996(4) 0.0856(6) Uani 1 1 d . U . . .
C58 C 0.3588(4) 0.4485(4) 0.5811(3) 0.0318(10) Uani 1 1 d . . . . .
H58 H 0.410(4) 0.410(4) 0.572(3) 0.038 Uiso 1 1 d . U . . .
C19 C 0.3949(3) 0.7357(3) 0.8204(3) 0.0312(10) Uani 1 1 d . . . . .
C7 C 0.1379(4) 0.4397(3) 0.7890(3) 0.0336(11) Uani 1 1 d . . . . .
C13 C 0.2983(4) 0.3129(4) 0.7554(3) 0.0333(11) Uani 1 1 d . . . . .
C25 C 0.5638(4) 0.6162(4) 0.8003(3) 0.0350(11) Uani 1 1 d . . . . .
C55 C 0.2053(4) 0.5596(4) 0.6014(3) 0.0313(10) Uani 1 1 d . . . . .
H55 H 0.147(4) 0.592(4) 0.603(3) 0.038 Uiso 1 1 d . U . . .
C24 C 0.3487(4) 0.7983(4) 0.7736(4) 0.0392(12) Uani 1 1 d . . . . .
H24 H 0.3248 0.7765 0.7102 0.047 Uiso 1 1 calc R U . . .
C56 C 0.2180(4) 0.5238(4) 0.5176(3) 0.0383(12) Uani 1 1 d . . . . .
H56 H 0.1746 0.5364 0.4666 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4249(4) 0.7732(4) 0.9135(3) 0.0443(13) Uani 1 1 d . . . . .
H20 H 0.4560 0.7350 0.9501 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6222(4) 0.5837(4) 0.7409(4) 0.0397(12) Uani 1 1 d . . . . .
H30 H 0.5839 0.5580 0.6794 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0450(5) 0.1586(4) 0.4984(3) 0.0452(13) Uani 1 1 d . . . . .
H6 H 0.1112 0.1399 0.5097 0.054 Uiso 1 1 calc R U . . .
C1 C 0.0449(4) 0.2555(4) 0.5406(3) 0.0394(12) Uani 1 1 d . . . . .
C57 C 0.2951(4) 0.4686(4) 0.5078(3) 0.0366(11) Uani 1 1 d . . . . .
H57 H 0.3033 0.4451 0.4502 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3085(4) 0.2415(4) 0.6854(4) 0.0432(13) Uani 1 1 d . . . . .
H18 H 0.2902 0.2509 0.6269 0.052 Uiso 1 1 calc R U . . .
C37 C -0.0897(5) 0.1177(5) 0.6696(4) 0.0571(16) Uani 1 1 d . . . . .
H37A H -0.1091 0.0516 0.6819 0.068 Uiso 1 1 calc R U . . .
H37B H -0.0935 0.1067 0.6054 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1402(4) 0.4284(4) 0.8755(3) 0.0425(12) Uani 1 1 d . . . . .
H12 H 0.2057 0.4228 0.9122 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0381(4) 0.4491(4) 0.7426(4) 0.0393(12) Uani 1 1 d . . . . .
H8 H 0.0305 0.4593 0.6845 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3361(5) 0.8886(4) 0.8134(4) 0.0492(14) Uani 1 1 d . . . . .
H23 H 0.3053 0.9278 0.7778 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0422(5) 0.4326(4) 0.8602(4) 0.0521(15) Uani 1 1 d . . . . .
H10 H -0.1023 0.4297 0.8838 0.063 Uiso 1 1 calc R U . . .
C2 C -0.0570(4) 0.2741(4) 0.5182(4) 0.0479(14) Uani 1 1 d . . . . .
H2 H -0.0631 0.3388 0.5433 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5068(5) 0.7566(4) 0.6120(4) 0.0482(14) Uani 1 1 d . . . . .
C14 C 0.3233(4) 0.2886(4) 0.8368(4) 0.0463(13) Uani 1 1 d . . . . .
H14 H 0.3148 0.3318 0.8871 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6293(4) 0.6548(4) 0.8892(3) 0.0420(12) Uani 1 1 d . . . . .
H26 H 0.5969 0.6795 0.9335 0.050 Uiso 1 1 calc R U . . .
C5 C -0.0461(5) 0.0891(4) 0.4414(4) 0.0563(16) Uani 1 1 d . . . . .
H5 H -0.0412 0.0244 0.4147 0.068 Uiso 1 1 calc R U . . .
C29 C 0.7297(4) 0.5867(4) 0.7658(4) 0.0491(14) Uani 1 1 d . . . . .
H29 H 0.7639 0.5640 0.7222 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3712(5) 0.1418(4) 0.7803(5) 0.0585(17) Uani 1 1 d . . . . .
H16 H 0.3980 0.0859 0.7892 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3672(5) 0.9221(4) 0.9032(4) 0.0560(16) Uani 1 1 d . . . . .
H22 H 0.3592 0.9851 0.9312 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4108(5) 0.8642(5) 0.9539(4) 0.0579(16) Uani 1 1 d . . . . .
H21 H 0.4314 0.8867 1.0172 0.070 Uiso 1 1 calc R U . . .
C11 C 0.0536(5) 0.4249(4) 0.9093(4) 0.0516(14) Uani 1 1 d . . . . .
H11 H 0.0605 0.4170 0.9680 0.062 Uiso 1 1 calc R U . . .
C9 C -0.0505(4) 0.4446(4) 0.7756(4) 0.0525(15) Uani 1 1 d . . . . .
H9 H -0.1168 0.4498 0.7399 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7378(4) 0.6587(5) 0.9159(4) 0.0524(15) Uani 1 1 d . . . . .
H27 H 0.7780 0.6861 0.9769 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3441(5) 0.1574(4) 0.6966(4) 0.0562(16) Uani 1 1 d . . . . .
H17 H 0.3495 0.1112 0.6466 0.067 Uiso 1 1 calc R U . . .
C39 C 0.0486(6) 0.1503(5) 0.8082(4) 0.0696(19) Uani 1 1 d . . . . .
H39A H -0.0131 0.1483 0.8339 0.084 Uiso 1 1 calc R U . . .
H39B H 0.1097 0.2056 0.8484 0.084 Uiso 1 1 calc R U . . .
C32 C 0.6023(5) 0.7504(5) 0.5944(4) 0.0615(17) Uani 1 1 d . . . . .
H32 H 0.6280 0.6939 0.6032 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7880(4) 0.6230(5) 0.8544(4) 0.0580(17) Uani 1 1 d . . . . .
H28 H 0.8620 0.6232 0.8729 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3596(5) 0.2064(5) 0.8499(4) 0.0569(16) Uani 1 1 d . . . . .
H15 H 0.3764 0.1952 0.9078 0.068 Uiso 1 1 calc R U . . .
C4 C -0.1427(6) 0.1122(5) 0.4228(4) 0.069(2) Uani 1 1 d . . . . .
H4 H -0.2051 0.0642 0.3829 0.083 Uiso 1 1 calc R U . . .
C3 C -0.1494(5) 0.2052(5) 0.4622(4) 0.0661(19) Uani 1 1 d . . . . .
H3 H -0.2168 0.2220 0.4511 0.079 Uiso 1 1 calc R U . . .
C51 C 0.6448(6) 0.9664(5) 0.8643(5) 0.074(2) Uani 1 1 d . . . . .
H51A H 0.6949 0.9932 0.9254 0.089 Uiso 1 1 calc R U . . .
H51B H 0.5702 0.9541 0.8697 0.089 Uiso 1 1 calc R U . . .
C41 C 0.1056(6) 0.7446(7) 0.8902(5) 0.082(2) Uani 1 1 d . . . . .
H41A H 0.0269 0.7349 0.8810 0.099 Uiso 1 1 calc R U . . .
H41B H 0.1398 0.8173 0.9074 0.099 Uiso 1 1 calc R U . . .
C33 C 0.6638(7) 0.8197(7) 0.5651(5) 0.084(2) Uani 1 1 d . . . . .
H33 H 0.7289 0.8096 0.5535 0.101 Uiso 1 1 calc R U . . .
C36 C 0.4764(6) 0.8435(5) 0.5984(4) 0.0676(18) Uani 1 1 d . . . . .
H36 H 0.4110 0.8538 0.6093 0.081 Uiso 1 1 calc R U . . .
C43 C 0.0819(5) 0.7441(5) 0.7372(5) 0.0657(18) Uani 1 1 d . . . . .
H43A H 0.0978 0.8172 0.7613 0.079 Uiso 1 1 calc R U . . .
H43B H 0.1199 0.7316 0.6909 0.079 Uiso 1 1 calc R U . . .
C47 C 0.6287(6) 0.3776(6) 0.8978(6) 0.0856(6) Uani 1 1 d . U . . .
H47A H 0.6226 0.3098 0.9070 0.103 Uiso 1 1 calc R U . . .
H47B H 0.7064 0.4115 0.9135 0.103 Uiso 1 1 calc R U . . .
C46 C 0.5803(6) 0.3107(6) 0.6557(5) 0.0856(6) Uani 1 1 d . U . . .
H46A H 0.6285 0.2895 0.6216 0.128 Uiso 1 1 calc R U . . .
H46B H 0.5744 0.3776 0.6512 0.128 Uiso 1 1 calc R U . . .
H46C H 0.5086 0.2637 0.6314 0.128 Uiso 1 1 calc R U . . .
C40 C 0.0798(7) 0.0556(6) 0.8045(5) 0.092(3) Uani 1 1 d . . . . .
H40A H 0.0162 -0.0004 0.7733 0.139 Uiso 1 1 calc R U . . .
H40B H 0.1092 0.0505 0.8654 0.139 Uiso 1 1 calc R U . . .
H40C H 0.1347 0.0536 0.7725 0.139 Uiso 1 1 calc R U . . .
C34 C 0.6319(8) 0.9028(6) 0.5526(5) 0.095(3) Uani 1 1 d . . . . .
H34 H 0.6737 0.9515 0.5325 0.114 Uiso 1 1 calc R U . . .
C49 C 0.7694(6) 0.8768(6) 0.8213(5) 0.082(2) Uani 1 1 d . . . . .
H49A H 0.7881 0.9202 0.7826 0.099 Uiso 1 1 calc R U . . .
H49B H 0.7712 0.8085 0.7926 0.099 Uiso 1 1 calc R U . . .
C38 C -0.1684(6) 0.1750(6) 0.6894(6) 0.084(2) Uani 1 1 d . . . . .
H38A H -0.1617 0.2319 0.6627 0.125 Uiso 1 1 calc R U . . .
H38B H -0.1534 0.1994 0.7542 0.125 Uiso 1 1 calc R U . . .
H38C H -0.2419 0.1315 0.6642 0.125 Uiso 1 1 calc R U . . .
C42 C 0.1485(6) 0.7016(6) 0.9596(5) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.1089 0.6313 0.9453 0.134 Uiso 1 1 calc R U . . .
H42B H 0.1410 0.7377 1.0162 0.134 Uiso 1 1 calc R U . . .
H42C H 0.2251 0.7062 0.9650 0.134 Uiso 1 1 calc R U . . .
C35 C 0.5377(8) 0.9138(6) 0.5700(5) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.5140 0.9715 0.5622 0.109 Uiso 1 1 calc R U . . .
C45 C 0.6254(6) 0.3129(6) 0.7525(6) 0.0856(6) Uani 1 1 d . U . . .
H45 H 0.6783 0.2806 0.7754 0.103 Uiso 1 1 calc R U . . .
C44 C -0.0325(6) 0.7051(7) 0.6960(5) 0.095(3) Uani 1 1 d . . . . .
H44A H -0.0547 0.7339 0.6458 0.143 Uiso 1 1 calc R U . . .
H44B H -0.0712 0.7226 0.7400 0.143 Uiso 1 1 calc R U . . .
H44C H -0.0494 0.6323 0.6742 0.143 Uiso 1 1 calc R U . . .
C50 C 0.8529(6) 0.9127(7) 0.9090(6) 0.111(3) Uani 1 1 d . . . . .
H50A H 0.9198 0.8958 0.9025 0.166 Uiso 1 1 calc R U . . .
H50B H 0.8275 0.8808 0.9521 0.166 Uiso 1 1 calc R U . . .
H50C H 0.8667 0.9853 0.9303 0.166 Uiso 1 1 calc R U . . .
C52 C 0.6596(10) 1.0418(7) 0.8143(6) 0.132(4) Uani 1 1 d . . . . .
H52A H 0.6164 1.0134 0.7518 0.198 Uiso 1 1 calc R U . . .
H52B H 0.7360 1.0628 0.8170 0.198 Uiso 1 1 calc R U . . .
H52C H 0.6363 1.0996 0.8405 0.198 Uiso 1 1 calc R U . . .
C48 C 0.5802(6) 0.4319(6) 0.9563(6) 0.0856(6) Uani 1 1 d . U . . .
H48A H 0.5021 0.4020 0.9380 0.128 Uiso 1 1 calc R U . . .
H48B H 0.5941 0.5016 0.9532 0.128 Uiso 1 1 calc R U . . .
H48C H 0.6112 0.4292 1.0177 0.128 Uiso 1 1 calc R U . . .
Li2 Li 0.2227(7) 0.6133(6) 0.7948(5) 0.0386(19) Uani 1 1 d . . . . .
Li1 Li 0.1070(7) 0.2749(6) 0.6884(6) 0.045(2) Uani 1 1 d . . . . .
Li3 Li 0.4627(7) 0.4365(7) 0.7676(6) 0.0392(19) Uani 1 1 d . . . . .
Li5 Li 0.1725(7) 0.3799(7) 0.5707(6) 0.044(2) Uani 1 1 d . . . . .
Li4 Li 0.5436(7) 0.7637(6) 0.7580(6) 0.042(2) Uani 1 1 d . . . . .
Li6 Li 0.3910(8) 0.6279(7) 0.6046(6) 0.053(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 Ni1 2.7118(9) . ?
Ni2 C54 1.926(5) . ?
Ni2 C53 1.938(5) . ?
Ni2 C19 1.940(5) . ?
Ni2 C25 1.944(5) . ?
Ni2 Li2 2.653(8) . ?
Ni2 Li3 2.652(9) . ?
Ni2 Li4 2.564(8) . ?
Ni2 Li6 2.546(9) . ?
Ni1 C54 1.945(4) . ?
Ni1 C53 1.938(4) . ?
Ni1 C7 1.945(5) . ?
Ni1 C13 1.955(5) . ?
Ni1 Li2 2.663(9) . ?
Ni1 Li1 2.560(8) . ?
Ni1 Li3 2.611(8) . ?
Ni1 Li5 2.556(9) . ?
O1 C37 1.443(7) . ?
O1 C39 1.423(7) . ?
O1 Li1 1.945(9) . ?
O3 C51 1.409(7) . ?
O3 C49 1.419(8) . ?
O3 Li4 1.907(9) . ?
O2 C41 1.404(8) . ?
O2 C43 1.485(7) . ?
O2 Li2 1.967(9) . ?
C54 C53 1.449(6) . ?
C54 C55 1.422(6) . ?
C54 Li2 2.211(9) . ?
C54 Li5 2.464(10) . ?
C54 Li6 2.468(10) . ?
C53 C58 1.426(6) . ?
C53 Li3 2.229(9) . ?
C53 Li5 2.446(10) . ?
C53 Li6 2.472(10) . ?
O4 C47 1.521(9) . ?
O4 C45 1.335(9) . ?
O4 Li3 1.964(9) . ?
C58 H58 0.97(5) . ?
C58 C57 1.385(6) . ?
C58 Li5 2.408(10) . ?
C58 Li6 2.424(11) . ?
C19 C24 1.406(6) . ?
C19 C20 1.402(7) . ?
C19 Li2 2.458(10) . ?
C19 Li4 2.396(9) . ?
C7 C12 1.412(7) . ?
C7 C8 1.396(6) . ?
C7 Li2 2.462(10) . ?
C7 Li1 2.447(10) . ?
C13 C18 1.398(7) . ?
C13 C14 1.391(7) . ?
C13 Li1 2.399(10) . ?
C13 Li3 2.439(9) . ?
C25 C30 1.415(7) . ?
C25 C26 1.408(7) . ?
C25 Li3 2.512(10) . ?
C25 Li4 2.362(10) . ?
C55 H55 0.97(5) . ?
C55 C56 1.389(7) . ?
C55 Li5 2.419(10) . ?
C55 Li6 2.430(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.368(7) . ?
C24 Li4 2.764(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.416(7) . ?
C56 Li5 2.379(10) . ?
C56 Li6 2.379(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.369(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.401(7) . ?
C6 C5 1.377(8) . ?
C1 C2 1.398(7) . ?
C1 Li1 2.245(11) . ?
C1 Li5 2.064(10) . ?
C57 H57 0.9500 . ?
C57 Li5 2.376(10) . ?
C57 Li6 2.370(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.489(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.348(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(8) . ?
C10 C9 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(8) . ?
C31 C32 1.367(8) . ?
C31 C36 1.407(8) . ?
C31 Li4 2.239(10) . ?
C31 Li6 2.094(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.357(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.376(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(8) . ?
C16 C15 1.347(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.373(8) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.373(8) . ?
C17 H17 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.471(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(9) . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.368(9) . ?
C3 H3 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.463(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.424(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.438(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.433(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.509(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.364(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.482(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35 H35 0.9500 . ?
C45 H45 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Li1 Li5 2.798(13) . ?
Li4 Li6 2.827(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C54 Ni2 Ni1 45.82(13) . . ?
C54 Ni2 C53 44.06(18) . . ?
C54 Ni2 C19 104.35(19) . . ?
C54 Ni2 C25 148.9(2) . . ?
C54 Ni2 Li2 55.0(2) . . ?
C54 Ni2 Li3 93.3(2) . . ?
C54 Ni2 Li4 127.0(2) . . ?
C54 Ni2 Li6 65.3(3) . . ?
C53 Ni2 Ni1 45.61(13) . . ?
C53 Ni2 C19 147.96(19) . . ?
C53 Ni2 C25 105.3(2) . . ?
C53 Ni2 Li2 93.4(2) . . ?
C53 Ni2 Li3 55.5(2) . . ?
C53 Ni2 Li4 126.8(2) . . ?
C53 Ni2 Li6 65.3(3) . . ?
C19 Ni2 Ni1 121.22(13) . . ?
C19 Ni2 C25 105.2(2) . . ?
C19 Ni2 Li2 62.5(2) . . ?
C19 Ni2 Li3 151.5(2) . . ?
C19 Ni2 Li4 62.5(2) . . ?
C19 Ni2 Li6 99.8(3) . . ?
C25 Ni2 Ni1 121.74(14) . . ?
C25 Ni2 Li2 152.2(2) . . ?
C25 Ni2 Li3 64.1(2) . . ?
C25 Ni2 Li4 61.4(2) . . ?
C25 Ni2 Li6 100.0(3) . . ?
Li2 Ni2 Ni1 59.52(19) . . ?
Li3 Ni2 Ni1 58.23(18) . . ?
Li3 Ni2 Li2 113.9(3) . . ?
Li4 Ni2 Ni1 171.5(2) . . ?
Li4 Ni2 Li2 122.1(3) . . ?
Li4 Ni2 Li3 122.8(3) . . ?
Li6 Ni2 Ni1 104.3(2) . . ?
Li6 Ni2 Li2 106.5(3) . . ?
Li6 Ni2 Li3 107.9(3) . . ?
Li6 Ni2 Li4 67.2(3) . . ?
C54 Ni1 Ni2 45.23(13) . . ?
C54 Ni1 C13 146.92(19) . . ?
C54 Ni1 Li2 54.7(2) . . ?
C54 Ni1 Li1 125.2(3) . . ?
C54 Ni1 Li3 94.2(2) . . ?
C54 Ni1 Li5 64.7(2) . . ?
C53 Ni1 Ni2 45.60(14) . . ?
C53 Ni1 C54 43.82(18) . . ?
C53 Ni1 C7 149.90(19) . . ?
C53 Ni1 C13 103.79(19) . . ?
C53 Ni1 Li2 93.1(2) . . ?
C53 Ni1 Li1 125.6(3) . . ?
C53 Ni1 Li3 56.4(2) . . ?
C53 Ni1 Li5 64.2(2) . . ?
C7 Ni1 Ni2 119.98(14) . . ?
C7 Ni1 C54 106.22(19) . . ?
C7 Ni1 C13 105.37(19) . . ?
C7 Ni1 Li2 62.3(2) . . ?
C7 Ni1 Li1 64.1(2) . . ?
C7 Ni1 Li3 147.8(2) . . ?
C7 Ni1 Li5 104.1(3) . . ?
C13 Ni1 Ni2 122.13(13) . . ?
C13 Ni1 Li2 154.8(2) . . ?
C13 Ni1 Li1 62.5(2) . . ?
C13 Ni1 Li3 62.7(2) . . ?
C13 Ni1 Li5 98.1(3) . . ?
Li2 Ni1 Ni2 59.14(19) . . ?
Li1 Ni1 Ni2 169.5(2) . . ?
Li1 Ni1 Li2 121.4(3) . . ?
Li1 Ni1 Li3 122.8(3) . . ?
Li3 Ni1 Ni2 59.74(19) . . ?
Li3 Ni1 Li2 115.0(3) . . ?
Li5 Ni1 Ni2 103.18(19) . . ?
Li5 Ni1 Li2 106.0(3) . . ?
Li5 Ni1 Li1 66.3(3) . . ?
Li5 Ni1 Li3 107.1(3) . . ?
C37 O1 Li1 121.9(4) . . ?
C39 O1 C37 114.1(4) . . ?
C39 O1 Li1 123.2(5) . . ?
C51 O3 C49 116.4(5) . . ?
C51 O3 Li4 120.5(5) . . ?
C49 O3 Li4 121.6(5) . . ?
C41 O2 C43 111.1(5) . . ?
C41 O2 Li2 128.0(5) . . ?
C43 O2 Li2 119.6(4) . . ?
Ni2 C54 Ni1 88.94(18) . . ?
Ni2 C54 Li2 79.5(3) . . ?
Ni2 C54 Li5 140.0(3) . . ?
Ni2 C54 Li6 69.6(3) . . ?
Ni1 C54 Li2 79.4(3) . . ?
Ni1 C54 Li5 69.7(2) . . ?
Ni1 C54 Li6 140.2(3) . . ?
C53 C54 Ni2 68.4(3) . . ?
C53 C54 Ni1 67.8(2) . . ?
C53 C54 Li2 133.7(4) . . ?
C53 C54 Li5 72.2(3) . . ?
C53 C54 Li6 73.1(4) . . ?
C55 C54 Ni2 135.7(3) . . ?
C55 C54 Ni1 135.3(3) . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 Li2 107.4(4) . . ?
C55 C54 Li5 71.3(3) . . ?
C55 C54 Li6 71.7(3) . . ?
Li2 C54 Li5 126.1(4) . . ?
Li2 C54 Li6 125.8(4) . . ?
Li5 C54 Li6 105.4(3) . . ?
Ni2 C53 Li3 78.7(3) . . ?
Ni2 C53 Li5 140.4(3) . . ?
Ni2 C53 Li6 69.3(3) . . ?
Ni1 C53 Ni2 88.79(19) . . ?
Ni1 C53 Li3 77.2(3) . . ?
Ni1 C53 Li5 70.2(2) . . ?
Ni1 C53 Li6 140.4(3) . . ?
C54 C53 Ni2 67.5(3) . . ?
C54 C53 Ni1 68.3(2) . . ?
C54 C53 Li3 131.3(4) . . ?
C54 C53 Li5 73.5(3) . . ?
C54 C53 Li6 72.8(3) . . ?
C58 C53 Ni2 135.0(3) . . ?
C58 C53 Ni1 136.1(4) . . ?
C58 C53 C54 119.2(4) . . ?
C58 C53 Li3 109.5(4) . . ?
C58 C53 Li5 71.4(3) . . ?
C58 C53 Li6 71.2(3) . . ?
Li3 C53 Li5 125.5(4) . . ?
Li3 C53 Li6 126.6(4) . . ?
Li5 C53 Li6 105.9(3) . . ?
C47 O4 Li3 119.1(5) . . ?
C45 O4 C47 107.1(5) . . ?
C45 O4 Li3 133.8(6) . . ?
C53 C58 H58 121(3) . . ?
C53 C58 Li5 74.4(3) . . ?
C53 C58 Li6 74.9(3) . . ?
C57 C58 C53 120.1(4) . . ?
C57 C58 H58 118(3) . . ?
C57 C58 Li5 71.9(4) . . ?
C57 C58 Li6 71.1(4) . . ?
Li5 C58 H58 125(3) . . ?
Li5 C58 Li6 108.6(4) . . ?
Li6 C58 H58 126(3) . . ?
Ni2 C19 Li2 73.1(2) . . ?
Ni2 C19 Li4 71.6(3) . . ?
C24 C19 Ni2 123.3(4) . . ?
C24 C19 Li2 95.0(4) . . ?
C24 C19 Li4 89.3(4) . . ?
C20 C19 Ni2 123.1(4) . . ?
C20 C19 C24 113.6(5) . . ?
C20 C19 Li2 101.1(4) . . ?
C20 C19 Li4 113.3(4) . . ?
Li4 C19 Li2 140.2(4) . . ?
Ni1 C7 Li2 73.3(2) . . ?
Ni1 C7 Li1 70.2(3) . . ?
C12 C7 Ni1 122.9(4) . . ?
C12 C7 Li2 111.0(4) . . ?
C12 C7 Li1 108.7(4) . . ?
C8 C7 Ni1 124.5(4) . . ?
C8 C7 C12 112.6(4) . . ?
C8 C7 Li2 90.3(4) . . ?
C8 C7 Li1 90.9(4) . . ?
Li1 C7 Li2 136.2(3) . . ?
Ni1 C13 Li1 71.2(2) . . ?
Ni1 C13 Li3 71.9(2) . . ?
C18 C13 Ni1 122.9(4) . . ?
C18 C13 Li1 90.9(4) . . ?
C18 C13 Li3 95.3(4) . . ?
C14 C13 Ni1 124.4(4) . . ?
C14 C13 C18 112.7(5) . . ?
C14 C13 Li1 112.1(4) . . ?
C14 C13 Li3 102.2(4) . . ?
Li1 C13 Li3 139.5(3) . . ?
Ni2 C25 Li3 71.8(2) . . ?
Ni2 C25 Li4 72.3(3) . . ?
C30 C25 Ni2 123.2(4) . . ?
C30 C25 Li3 87.2(4) . . ?
C30 C25 Li4 98.1(4) . . ?
C26 C25 Ni2 124.3(4) . . ?
C26 C25 C30 112.4(5) . . ?
C26 C25 Li3 112.8(4) . . ?
C26 C25 Li4 101.7(4) . . ?
Li4 C25 Li3 140.0(3) . . ?
C54 C55 H55 123(3) . . ?
C54 C55 Li5 74.8(3) . . ?
C54 C55 Li6 74.6(3) . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 116(3) . . ?
C56 C55 Li5 71.6(3) . . ?
C56 C55 Li6 71.2(4) . . ?
Li5 C55 H55 121(3) . . ?
Li5 C55 Li6 108.0(4) . . ?
Li6 C55 H55 130(3) . . ?
C19 C24 H24 117.9 . . ?
C19 C24 Li4 60.1(3) . . ?
C23 C24 C19 124.2(5) . . ?
C23 C24 H24 117.9 . . ?
C23 C24 Li4 124.5(4) . . ?
Li4 C24 H24 85.8 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.5(4) . . ?
C55 C56 Li5 74.8(4) . . ?
C55 C56 Li6 75.3(4) . . ?
C57 C56 H56 119.7 . . ?
C57 C56 Li5 72.6(4) . . ?
C57 C56 Li6 72.3(4) . . ?
Li5 C56 H56 124.6 . . ?
Li6 C56 H56 124.3 . . ?
Li6 C56 Li5 111.1(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C25 C30 H30 117.6 . . ?
C29 C30 C25 124.8(5) . . ?
C29 C30 H30 117.6 . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C1 123.4(6) . . ?
C6 C1 Li1 107.1(4) . . ?
C6 C1 Li5 124.6(5) . . ?
C2 C1 C6 112.8(5) . . ?
C2 C1 Li1 111.2(4) . . ?
C2 C1 Li5 114.5(5) . . ?
Li5 C1 Li1 80.9(4) . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 H57 119.6 . . ?
C58 C57 Li5 74.4(4) . . ?
C58 C57 Li6 75.4(4) . . ?
C56 C57 H57 119.6 . . ?
C56 C57 Li5 72.8(4) . . ?
C56 C57 Li6 73.0(4) . . ?
Li5 C57 H57 124.9 . . ?
Li6 C57 H57 123.5 . . ?
Li6 C57 Li5 111.5(4) . . ?
C13 C18 H18 118.2 . . ?
C17 C18 C13 123.7(5) . . ?
C17 C18 H18 118.2 . . ?
O1 C37 H37A 109.4 . . ?
O1 C37 H37B 109.4 . . ?
O1 C37 C38 111.4(5) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C7 C12 H12 118.1 . . ?
C11 C12 C7 123.7(5) . . ?
C11 C12 H12 118.1 . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.2(5) . . ?
C9 C8 H8 117.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C1 C2 H2 117.6 . . ?
C3 C2 C1 124.7(6) . . ?
C3 C2 H2 117.6 . . ?
C32 C31 C36 113.4(5) . . ?
C32 C31 Li4 102.7(5) . . ?
C32 C31 Li6 120.9(5) . . ?
C36 C31 Li4 108.7(5) . . ?
C36 C31 Li6 120.9(5) . . ?
Li6 C31 Li4 81.4(4) . . ?
C13 C14 H14 117.6 . . ?
C15 C14 C13 124.8(6) . . ?
C15 C14 H14 117.6 . . ?
C25 C26 H26 118.1 . . ?
C27 C26 C25 123.9(5) . . ?
C27 C26 H26 118.1 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C28 C29 H29 120.3 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(5) . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
O1 C39 H39A 109.0 . . ?
O1 C39 H39B 109.0 . . ?
O1 C39 C40 113.0(6) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C31 C32 H32 117.6 . . ?
C31 C32 C33 124.8(7) . . ?
C33 C32 H32 117.6 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H28 120.4 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
O3 C51 H51A 108.8 . . ?
O3 C51 H51B 108.8 . . ?
O3 C51 C52 114.0(6) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
O2 C41 H41A 109.7 . . ?
O2 C41 H41B 109.7 . . ?
O2 C41 C42 110.0(7) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(8) . . ?
C34 C33 H33 119.9 . . ?
C31 C36 H36 118.8 . . ?
C35 C36 C31 122.3(7) . . ?
C35 C36 H36 118.8 . . ?
O2 C43 H43A 108.8 . . ?
O2 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 O2 113.6(6) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
O4 C47 H47A 109.0 . . ?
O4 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 O4 113.0(6) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.7(7) . . ?
C35 C34 H34 121.2 . . ?
O3 C49 H49A 108.5 . . ?
O3 C49 H49B 108.5 . . ?
O3 C49 C50 114.9(7) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.6(8) . . ?
C34 C35 H35 119.2 . . ?
O4 C45 C46 107.0(6) . . ?
O4 C45 H45 126.5 . . ?
C46 C45 H45 126.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Ni2 Li2 Ni1 61.34(18) . . ?
O2 Li2 Ni2 143.7(4) . . ?
O2 Li2 Ni1 151.8(4) . . ?
O2 Li2 C54 133.7(5) . . ?
O2 Li2 C19 102.0(4) . . ?
O2 Li2 C7 111.3(4) . . ?
C54 Li2 Ni2 45.53(19) . . ?
C54 Li2 Ni1 45.88(19) . . ?
C54 Li2 C19 81.5(3) . . ?
C54 Li2 C7 83.3(3) . . ?
C19 Li2 Ni2 44.42(18) . . ?
C19 Li2 Ni1 105.2(3) . . ?
C19 Li2 C7 144.9(4) . . ?
C7 Li2 Ni2 104.7(3) . . ?
C7 Li2 Ni1 44.39(18) . . ?
Ni1 Li1 Li5 56.8(2) . . ?
O1 Li1 Ni1 147.1(5) . . ?
O1 Li1 C7 112.1(4) . . ?
O1 Li1 C13 116.0(5) . . ?
O1 Li1 C1 109.3(4) . . ?
O1 Li1 Li5 156.0(5) . . ?
C7 Li1 Ni1 45.65(19) . . ?
C7 Li1 Li5 85.5(3) . . ?
C13 Li1 Ni1 46.29(19) . . ?
C13 Li1 C7 79.6(3) . . ?
C13 Li1 Li5 82.2(3) . . ?
C1 Li1 Ni1 103.4(4) . . ?
C1 Li1 C7 118.5(4) . . ?
C1 Li1 C13 118.8(4) . . ?
C1 Li1 Li5 46.7(3) . . ?
Ni1 Li3 Ni2 62.02(19) . . ?
C53 Li3 Ni2 45.8(2) . . ?
C53 Li3 Ni1 46.39(19) . . ?
C53 Li3 C13 81.9(3) . . ?
C53 Li3 C25 81.0(3) . . ?
O4 Li3 Ni2 147.8(4) . . ?
O4 Li3 Ni1 148.4(4) . . ?
O4 Li3 C53 151.8(5) . . ?
O4 Li3 C13 103.3(4) . . ?
O4 Li3 C25 103.8(4) . . ?
C13 Li3 Ni2 107.2(3) . . ?
C13 Li3 Ni1 45.40(18) . . ?
C13 Li3 C25 149.3(4) . . ?
C25 Li3 Ni2 44.13(18) . . ?
C25 Li3 Ni1 105.7(3) . . ?
Ni1 Li5 Li1 56.9(3) . . ?
C54 Li5 Ni1 45.55(18) . . ?
C54 Li5 Li1 99.1(4) . . ?
C53 Li5 Ni1 45.54(18) . . ?
C53 Li5 C54 34.33(18) . . ?
C53 Li5 Li1 99.6(4) . . ?
C58 Li5 Ni1 78.0(3) . . ?
C58 Li5 C54 61.2(3) . . ?
C58 Li5 C53 34.16(19) . . ?
C58 Li5 C55 71.8(3) . . ?
C58 Li5 Li1 123.5(4) . . ?
C55 Li5 Ni1 77.6(3) . . ?
C55 Li5 C54 33.85(19) . . ?
C55 Li5 C53 61.1(3) . . ?
C55 Li5 Li1 121.9(4) . . ?
C56 Li5 Ni1 105.8(3) . . ?
C56 Li5 C54 60.5(3) . . ?
C56 Li5 C53 71.7(3) . . ?
C56 Li5 C58 61.2(3) . . ?
C56 Li5 C55 33.6(2) . . ?
C56 Li5 Li1 155.4(5) . . ?
C1 Li5 Ni1 109.2(4) . . ?
C1 Li5 C54 144.8(5) . . ?
C1 Li5 C53 150.0(5) . . ?
C1 Li5 C58 148.6(5) . . ?
C1 Li5 C55 139.1(5) . . ?
C1 Li5 C56 138.2(5) . . ?
C1 Li5 C57 142.8(5) . . ?
C1 Li5 Li1 52.4(3) . . ?
C57 Li5 Ni1 105.9(3) . . ?
C57 Li5 C54 71.5(3) . . ?
C57 Li5 C53 60.7(3) . . ?
C57 Li5 C58 33.7(2) . . ?
C57 Li5 C55 61.0(3) . . ?
C57 Li5 C56 34.6(2) . . ?
C57 Li5 Li1 157.1(5) . . ?
Ni2 Li4 C24 67.3(2) . . ?
Ni2 Li4 Li6 56.1(2) . . ?
O3 Li4 Ni2 146.2(5) . . ?
O3 Li4 C19 115.9(5) . . ?
O3 Li4 C25 111.5(4) . . ?
O3 Li4 C24 112.0(4) . . ?
O3 Li4 C31 110.5(4) . . ?
O3 Li4 Li6 157.5(5) . . ?
C19 Li4 Ni2 45.90(18) . . ?
C19 Li4 C24 30.57(18) . . ?
C19 Li4 Li6 82.4(3) . . ?
C25 Li4 Ni2 46.27(19) . . ?
C25 Li4 C19 80.8(3) . . ?
C25 Li4 C24 109.7(3) . . ?
C25 Li4 Li6 83.1(4) . . ?
C24 Li4 Li6 76.6(3) . . ?
C31 Li4 Ni2 103.2(4) . . ?
C31 Li4 C19 118.0(4) . . ?
C31 Li4 C25 117.3(4) . . ?
C31 Li4 C24 94.8(4) . . ?
C31 Li4 Li6 47.1(3) . . ?
Ni2 Li6 Li4 56.7(3) . . ?
C54 Li6 Ni2 45.14(18) . . ?
C54 Li6 C53 34.12(18) . . ?
C54 Li6 Li4 98.8(4) . . ?
C53 Li6 Ni2 45.40(19) . . ?
C53 Li6 Li4 99.0(4) . . ?
C58 Li6 Ni2 77.6(3) . . ?
C58 Li6 C54 60.9(3) . . ?
C58 Li6 C53 33.8(2) . . ?
C58 Li6 C55 71.4(3) . . ?
C58 Li6 Li4 122.3(4) . . ?
C55 Li6 Ni2 77.2(3) . . ?
C55 Li6 C54 33.75(19) . . ?
C55 Li6 C53 60.6(3) . . ?
C55 Li6 Li4 122.3(4) . . ?
C56 Li6 Ni2 105.3(4) . . ?
C56 Li6 C54 60.4(3) . . ?
C56 Li6 C53 71.3(3) . . ?
C56 Li6 C58 61.0(3) . . ?
C56 Li6 C55 33.6(2) . . ?
C56 Li6 Li4 155.8(5) . . ?
C57 Li6 Ni2 105.5(4) . . ?
C57 Li6 C54 71.5(3) . . ?
C57 Li6 C53 60.4(3) . . ?
C57 Li6 C58 33.6(2) . . ?
C57 Li6 C55 61.0(3) . . ?
C57 Li6 C56 34.7(2) . . ?
C57 Li6 Li4 155.8(5) . . ?
C31 Li6 Ni2 108.2(4) . . ?
C31 Li6 C54 147.2(5) . . ?
C31 Li6 C53 146.0(5) . . ?
C31 Li6 C58 142.9(6) . . ?
C31 Li6 C55 145.5(6) . . ?
C31 Li6 C56 142.6(5) . . ?
C31 Li6 C57 141.3(5) . . ?
C31 Li6 Li4 51.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 C54 C53 Ni1 98.03(15) . . . . ?
Ni2 C54 C53 C58 -130.2(4) . . . . ?
Ni2 C54 C53 Li3 49.8(5) . . . . ?
Ni2 C54 C53 Li5 172.8(3) . . . . ?
Ni2 C54 C53 Li6 -74.2(3) . . . . ?
Ni2 C54 C55 C56 86.8(6) . . . . ?
Ni2 C54 C55 Li5 144.2(5) . . . . ?
Ni2 C54 C55 Li6 30.1(5) . . . . ?
Ni2 C53 C58 C57 -86.8(6) . . . . ?
Ni2 C53 C58 Li5 -144.5(5) . . . . ?
Ni2 C53 C58 Li6 -29.8(5) . . . . ?
Ni2 C19 C24 C23 179.1(4) . . . . ?
Ni2 C19 C24 Li4 -67.4(4) . . . . ?
Ni2 C19 C20 C21 -178.2(4) . . . . ?
Ni2 C25 C30 C29 -178.3(4) . . . . ?
Ni2 C25 C26 C27 178.4(4) . . . . ?
Ni1 C54 C53 Ni2 -98.03(15) . . . . ?
Ni1 C54 C53 C58 131.8(4) . . . . ?
Ni1 C54 C53 Li3 -48.2(4) . . . . ?
Ni1 C54 C53 Li5 74.8(2) . . . . ?
Ni1 C54 C53 Li6 -172.2(3) . . . . ?
Ni1 C54 C55 C56 -88.1(6) . . . . ?
Ni1 C54 C55 Li5 -30.6(5) . . . . ?
Ni1 C54 C55 Li6 -144.7(5) . . . . ?
Ni1 C53 C58 C57 88.0(6) . . . . ?
Ni1 C53 C58 Li5 30.3(5) . . . . ?
Ni1 C53 C58 Li6 145.0(5) . . . . ?
Ni1 C7 C12 C11 -176.0(4) . . . . ?
Ni1 C7 C8 C9 175.1(4) . . . . ?
Ni1 C13 C18 C17 175.0(4) . . . . ?
Ni1 C13 C14 C15 -174.3(4) . . . . ?
C54 C53 C58 C57 -0.3(7) . . . . ?
C54 C53 C58 Li5 -58.0(4) . . . . ?
C54 C53 C58 Li6 56.7(5) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C54 C55 C56 Li5 59.0(5) . . . . ?
C54 C55 C56 Li6 -58.3(5) . . . . ?
C53 C54 C55 C56 -1.2(7) . . . . ?
C53 C54 C55 Li5 56.2(4) . . . . ?
C53 C54 C55 Li6 -57.8(5) . . . . ?
C53 C58 C57 C56 -0.5(7) . . . . ?
C53 C58 C57 Li5 -58.9(5) . . . . ?
C53 C58 C57 Li6 58.9(5) . . . . ?
C19 C24 C23 C22 -1.1(8) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C7 C12 C11 C10 -0.1(9) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C13 C18 C17 C16 0.0(9) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C25 C30 C29 C28 0.4(8) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C55 C54 C53 Ni2 131.3(4) . . . . ?
C55 C54 C53 Ni1 -130.6(4) . . . . ?
C55 C54 C53 C58 1.1(7) . . . . ?
C55 C54 C53 Li3 -178.9(4) . . . . ?
C55 C54 C53 Li5 -55.8(4) . . . . ?
C55 C54 C53 Li6 57.1(4) . . . . ?
C55 C56 C57 C58 0.5(8) . . . . ?
C55 C56 C57 Li5 59.7(5) . . . . ?
C55 C56 C57 Li6 -60.1(5) . . . . ?
C24 C19 C20 C21 -0.8(7) . . . . ?
C24 C23 C22 C21 -0.5(9) . . . . ?
C20 C19 C24 C23 1.7(7) . . . . ?
C20 C19 C24 Li4 115.2(5) . . . . ?
C30 C25 C26 C27 -1.2(7) . . . . ?
C30 C29 C28 C27 -2.3(9) . . . . ?
C6 C1 C2 C3 1.3(8) . . . . ?
C6 C5 C4 C3 -0.7(9) . . . . ?
C1 C6 C5 C4 0.1(9) . . . . ?
C1 C2 C3 C4 -1.9(10) . . . . ?
C18 C13 C14 C15 3.1(8) . . . . ?
C37 O1 C39 C40 80.5(7) . . . . ?
C12 C7 C8 C9 -2.1(8) . . . . ?
C8 C7 C12 C11 1.3(8) . . . . ?
C23 C22 C21 C20 1.4(9) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
C31 C36 C35 C34 0.5(12) . . . . ?
C14 C13 C18 C17 -2.5(7) . . . . ?
C26 C25 C30 C29 1.3(7) . . . . ?
C26 C27 C28 C29 2.4(9) . . . . ?
C5 C6 C1 C2 -0.4(8) . . . . ?
C5 C6 C1 Li1 122.3(5) . . . . ?
C5 C6 C1 Li5 -147.1(5) . . . . ?
C5 C4 C3 C2 1.6(10) . . . . ?
C11 C10 C9 C8 -0.3(9) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C17 C16 C15 C14 -1.6(9) . . . . ?
C39 O1 C37 C38 87.1(7) . . . . ?
C32 C31 C36 C35 0.2(10) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C15 C16 C17 C18 2.2(9) . . . . ?
C51 O3 C49 C50 58.3(9) . . . . ?
C41 O2 C43 C44 -80.4(8) . . . . ?
C33 C34 C35 C36 -0.5(13) . . . . ?
C36 C31 C32 C33 -0.9(10) . . . . ?
C43 O2 C41 C42 -179.4(6) . . . . ?
C47 O4 C45 C46 -175.6(6) . . . . ?
C49 O3 C51 C52 65.2(9) . . . . ?
C45 O4 C47 C48 -177.0(6) . . . . ?
Li2 O2 C41 C42 -13.3(10) . . . . ?
Li2 O2 C43 C44 112.1(7) . . . . ?
Li2 C54 C53 Ni2 -49.5(5) . . . . ?
Li2 C54 C53 Ni1 48.5(5) . . . . ?
Li2 C54 C53 C58 -179.7(5) . . . . ?
Li2 C54 C53 Li3 0.3(8) . . . . ?
Li2 C54 C53 Li5 123.3(5) . . . . ?
Li2 C54 C53 Li6 -123.7(6) . . . . ?
Li2 C54 C55 C56 179.4(4) . . . . ?
Li2 C54 C55 Li5 -123.1(4) . . . . ?
Li2 C54 C55 Li6 122.8(4) . . . . ?
Li2 C19 C24 C23 106.1(5) . . . . ?
Li2 C19 C24 Li4 -140.4(4) . . . . ?
Li2 C19 C20 C21 -101.3(6) . . . . ?
Li2 C7 C12 C11 100.8(6) . . . . ?
Li2 C7 C8 C9 -115.0(5) . . . . ?
Li1 O1 C37 C38 -83.0(7) . . . . ?
Li1 O1 C39 C40 -109.7(7) . . . . ?
Li1 C7 C12 C11 -97.9(6) . . . . ?
Li1 C7 C8 C9 108.7(6) . . . . ?
Li1 C13 C18 C17 -117.0(6) . . . . ?
Li1 C13 C14 C15 104.0(6) . . . . ?
Li1 C1 C2 C3 -119.0(6) . . . . ?
Li3 C53 C58 C57 179.7(4) . . . . ?
Li3 C53 C58 Li5 122.0(4) . . . . ?
Li3 C53 C58 Li6 -123.2(4) . . . . ?
Li3 O4 C47 C48 3.8(9) . . . . ?
Li3 O4 C45 C46 3.3(10) . . . . ?
Li3 C13 C18 C17 103.1(6) . . . . ?
Li3 C13 C14 C15 -98.0(6) . . . . ?
Li3 C25 C30 C29 -112.3(5) . . . . ?
Li3 C25 C26 C27 95.5(6) . . . . ?
Li5 C54 C53 Ni2 -172.8(3) . . . . ?
Li5 C54 C53 Ni1 -74.8(2) . . . . ?
Li5 C54 C53 C58 57.0(4) . . . . ?
Li5 C54 C53 Li3 -123.0(5) . . . . ?
Li5 C54 C53 Li6 113.0(3) . . . . ?
Li5 C54 C55 C56 -57.4(5) . . . . ?
Li5 C54 C55 Li6 -114.1(4) . . . . ?
Li5 C53 C58 C57 57.7(5) . . . . ?
Li5 C53 C58 Li6 114.7(4) . . . . ?
Li5 C58 C57 C56 58.4(5) . . . . ?
Li5 C58 C57 Li6 117.8(4) . . . . ?
Li5 C55 C56 C57 -58.6(5) . . . . ?
Li5 C55 C56 Li6 -117.2(4) . . . . ?
Li5 C56 C57 C58 -59.2(5) . . . . ?
Li5 C56 C57 Li6 -119.8(3) . . . . ?
Li5 C1 C2 C3 151.6(6) . . . . ?
Li4 O3 C51 C52 -101.2(8) . . . . ?
Li4 O3 C49 C50 -135.5(7) . . . . ?
Li4 C19 C24 C23 -113.5(5) . . . . ?
Li4 C19 C20 C21 99.2(6) . . . . ?
Li4 C25 C30 C29 107.5(5) . . . . ?
Li4 C25 C26 C27 -105.2(6) . . . . ?
Li4 C24 C23 C22 -75.7(7) . . . . ?
Li4 C31 C32 C33 -118.0(7) . . . . ?
Li4 C31 C36 C35 113.7(7) . . . . ?
Li6 C54 C53 Ni2 74.2(3) . . . . ?
Li6 C54 C53 Ni1 172.2(3) . . . . ?
Li6 C54 C53 C58 -56.0(5) . . . . ?
Li6 C54 C53 Li3 124.0(5) . . . . ?
Li6 C54 C53 Li5 -113.0(3) . . . . ?
Li6 C54 C55 C56 56.6(5) . . . . ?
Li6 C54 C55 Li5 114.1(4) . . . . ?
Li6 C53 C58 C57 -57.0(5) . . . . ?
Li6 C53 C58 Li5 -114.7(4) . . . . ?
Li6 C58 C57 C56 -59.5(5) . . . . ?
Li6 C58 C57 Li5 -117.8(4) . . . . ?
Li6 C55 C56 C57 58.7(5) . . . . ?
Li6 C55 C56 Li5 117.2(4) . . . . ?
Li6 C56 C57 C58 60.6(5) . . . . ?
Li6 C56 C57 Li5 119.8(3) . . . . ?
Li6 C31 C32 C33 154.5(6) . . . . ?
Li6 C31 C36 C35 -155.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_RINTA01_3_a                 
;
PROBLEM:The value of Rint is greater than 0.12  Rint given   0.134
RESPONSE: The value for the Rint is slightly above 0.12 and the final 
model is of a reasonable quality. The data measured allowed for an unambiguous
structure solution and refinement which are fully consistent with the 
spectroscopic characterization of the compound.
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_jcm04821a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2127443'
loop_
_audit_author_name
_audit_author_address
'Marina Perez-Jimenez'
;CSIC
Spain
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C88 H124 Li12 N4 Ni4 O12'
_chemical_formula_sum            'C88 H124 Li12 N4 Ni4 O12'
_chemical_formula_weight         1747.95
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0297(12)
_cell_length_b                   12.2915(8)
_cell_length_c                   21.1653(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.588(2)
_cell_angle_gamma                90
_cell_volume                     4634.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4988
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1864 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.9317.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean .
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5119
_reflns_number_total             8389
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+2.9155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.2037
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C29, C30, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33, C34, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41, C42, C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C41(H41A,H41B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C40(H40A,H40B), C36(H36A,H36B), C29(H29A,H29B),
 C44(H44A,H44B), C31(H31A,H31B), C38(H38A,H38B), C42(H42A,H42B), C37(H37A,H37B),
  C39(H39A,H39B), C35(H35A,H35B), C43(H43A,H43B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C18(H18), C8(H8), C15(H15), C24(H24), C21(H21), C6(H6),
 C2(H2), C16(H16), C22(H22), C12(H12), C17(H17), C9(H9), C23(H23), C11(H11),
 C4(H4), C10(H10), C5(H5), C3(H3)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.31557(4) 0.40937(5) 0.36403(3) 0.0390(2) Uani 1 1 d . . . . .
Ni2 Ni 0.27950(4) 0.55689(6) 0.44073(3) 0.0420(2) Uani 1 1 d . . . . .
O3 O 0.5001(2) 0.6338(3) 0.43571(17) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.48154(19) 0.6095(3) 0.57060(17) 0.0417(8) Uani 1 1 d . . . . .
N1 N 0.3719(2) 0.4907(3) 0.4447(2) 0.0410(10) Uani 1 1 d . . . . .
O6 O 0.1854(3) 0.2667(4) 0.4806(2) 0.0701(12) Uani 1 1 d . . . . .
N2 N 0.3254(2) 0.4147(3) 0.4561(2) 0.0406(10) Uani 1 1 d . . . . .
O5 O 0.3745(3) 0.4595(4) 0.6282(2) 0.0735(13) Uani 1 1 d . . . . .
O1 O 0.1725(3) 0.6944(3) 0.2678(2) 0.0771(15) Uani 1 1 d . . . . .
O2 O 0.1163(3) 0.8079(4) 0.3645(3) 0.0804(15) Uani 1 1 d . . . . .
C13 C 0.2474(3) 0.2901(4) 0.3249(3) 0.0426(12) Uani 1 1 d . . . . .
C19 C 0.3449(3) 0.4499(5) 0.2887(3) 0.0461(13) Uani 1 1 d . . . . .
C20 C 0.3543(3) 0.3726(5) 0.2424(3) 0.0552(15) Uani 1 1 d . . . . .
H20 H 0.3433 0.2986 0.2481 0.066 Uiso 1 1 calc R U . . .
C1 C 0.2975(3) 0.7136(5) 0.4465(3) 0.0498(14) Uani 1 1 d . . . . .
C14 C 0.2527(4) 0.1897(5) 0.3567(3) 0.0545(15) Uani 1 1 d . . . . .
H14 H 0.2896 0.1818 0.4004 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1922(3) 0.2916(5) 0.2599(3) 0.0547(15) Uani 1 1 d . . . . .
H18 H 0.1856 0.3566 0.2341 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5069(4) 0.7266(5) 0.3980(3) 0.0571(16) Uani 1 1 d . . . . .
H25A H 0.4567 0.7468 0.3658 0.069 Uiso 1 1 calc R U . . .
H25B H 0.5392 0.7083 0.3717 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1732(3) 0.5433(4) 0.4298(3) 0.0467(13) Uani 1 1 d . . . . .
C27 C 0.4768(3) 0.6845(5) 0.6205(3) 0.0565(16) Uani 1 1 d . . . . .
H27A H 0.5004 0.6519 0.6658 0.068 Uiso 1 1 calc R U . . .
H27B H 0.4233 0.6983 0.6135 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1197(3) 0.4987(5) 0.3714(3) 0.0518(14) Uani 1 1 d . . . . .
H8 H 0.1366 0.4700 0.3375 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2080(4) 0.1002(5) 0.3290(4) 0.0698(19) Uani 1 1 d . . . . .
H15 H 0.2145 0.0342 0.3538 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3616(4) 0.5570(5) 0.2752(3) 0.0550(15) Uani 1 1 d . . . . .
H24 H 0.3566 0.6138 0.3038 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3780(4) 0.3970(6) 0.1905(3) 0.0654(18) Uani 1 1 d . . . . .
H21 H 0.3834 0.3406 0.1618 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2938(4) 0.7684(6) 0.5042(4) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.2786 0.7281 0.5355 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5146(4) 0.7903(6) 0.6177(4) 0.079(2) Uani 1 1 d . . . . .
H28A H 0.5680 0.7773 0.6260 0.118 Uiso 1 1 calc R U . . .
H28B H 0.5096 0.8397 0.6522 0.118 Uiso 1 1 calc R U . . .
H28C H 0.4911 0.8232 0.5730 0.118 Uiso 1 1 calc R U . . .
C2 C 0.3213(4) 0.7789(5) 0.4041(4) 0.0682(19) Uani 1 1 d . . . . .
H2 H 0.3252 0.7473 0.3645 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1544(4) 0.1075(5) 0.2659(4) 0.0690(19) Uani 1 1 d . . . . .
H16 H 0.1230 0.0472 0.2465 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3943(4) 0.5036(7) 0.1792(3) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.4113 0.5208 0.1432 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1418(4) 0.5823(5) 0.4768(3) 0.0600(16) Uani 1 1 d . . . . .
H12 H 0.1746 0.6136 0.5176 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1471(4) 0.2031(5) 0.2317(3) 0.0653(18) Uani 1 1 d . . . . .
H17 H 0.1104 0.2092 0.1878 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0429(3) 0.4946(6) 0.3607(4) 0.0672(18) Uani 1 1 d . . . . .
H9 H 0.0092 0.4638 0.3202 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3855(4) 0.5839(6) 0.2210(3) 0.0692(19) Uani 1 1 d . . . . .
H23 H 0.3955 0.6575 0.2134 0.083 Uiso 1 1 calc R U . . .
C11 C 0.0652(4) 0.5775(6) 0.4666(4) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.0473 0.6041 0.5004 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3352(5) 0.9365(7) 0.4755(6) 0.104(4) Uani 1 1 d . . . . .
H4 H 0.3488 1.0105 0.4859 0.125 Uiso 1 1 calc R U . . .
C10 C 0.0159(4) 0.5346(6) 0.4082(4) 0.076(2) Uani 1 1 d . . . . .
H10 H -0.0363 0.5325 0.4007 0.091 Uiso 1 1 calc R U . . .
C26 C 0.5399(5) 0.8216(5) 0.4432(4) 0.078(2) Uani 1 1 d . . . . .
H26A H 0.5030 0.8502 0.4615 0.117 Uiso 1 1 calc R U . . .
H26B H 0.5536 0.8786 0.4173 0.117 Uiso 1 1 calc R U . . .
H26C H 0.5848 0.7980 0.4804 0.117 Uiso 1 1 calc R U . . .
C5 C 0.3108(5) 0.8752(7) 0.5173(5) 0.102(3) Uani 1 1 d . . . . .
H5 H 0.3056 0.9077 0.5561 0.122 Uiso 1 1 calc R U . . .
C41 C 0.1600(5) 0.6045(6) 0.2244(4) 0.088(2) Uani 1 1 d . U . . .
H41A H 0.1111 0.5704 0.2193 0.106 Uiso 1 1 calc R U . . .
H41B H 0.2000 0.5496 0.2434 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3399(4) 0.8894(6) 0.4171(5) 0.095(3) Uani 1 1 d . . . . .
H3 H 0.3554 0.9314 0.3866 0.114 Uiso 1 1 calc R U . . .
C32 C 0.4120(5) 0.4565(8) 0.7008(4) 0.105(3) Uani 1 1 d . U . . .
H32A H 0.4557 0.5063 0.7150 0.125 Uiso 1 1 calc R U . . .
H32B H 0.4296 0.3819 0.7161 0.125 Uiso 1 1 calc R U . . .
C33 C 0.2200(5) 0.1748(7) 0.5187(5) 0.104(3) Uani 1 1 d . U . . .
H33A H 0.2715 0.1932 0.5490 0.125 Uiso 1 1 calc R U . . .
H33B H 0.2233 0.1153 0.4884 0.125 Uiso 1 1 calc R U . . .
C34 C 0.1741(7) 0.1401(9) 0.5588(5) 0.124(3) Uani 1 1 d . U . . .
H34A H 0.1628 0.0614 0.5527 0.149 Uiso 1 1 calc R U . . .
H34B H 0.2008 0.1549 0.6073 0.149 Uiso 1 1 calc R U . . .
C40 C 0.1168(5) 0.8748(8) 0.4189(5) 0.108(3) Uani 1 1 d . U . . .
H40A H 0.1631 0.9192 0.4349 0.129 Uiso 1 1 calc R U . . .
H40B H 0.1144 0.8299 0.4569 0.129 Uiso 1 1 calc R U . . .
C36 C 0.1128(6) 0.2738(9) 0.4844(6) 0.152(5) Uani 1 1 d D U . . .
H36A H 0.1034 0.3494 0.4955 0.183 Uiso 1 1 calc R U . . .
H36B H 0.0748 0.2551 0.4400 0.183 Uiso 1 1 calc R U . . .
C29 C 0.2983(5) 0.4521(11) 0.6166(4) 0.135(4) Uani 1 1 d . U . . .
H29A H 0.2706 0.5001 0.5784 0.162 Uiso 1 1 calc R U . . .
H29B H 0.2814 0.3764 0.6037 0.162 Uiso 1 1 calc R U . . .
C44 C 0.1826(8) 0.7869(7) 0.2315(5) 0.143(5) Uani 1 1 d . U . . .
H44A H 0.1532 0.8492 0.2386 0.172 Uiso 1 1 calc R U . . .
H44B H 0.2362 0.8079 0.2473 0.172 Uiso 1 1 calc R U . . .
C31 C 0.3552(7) 0.4917(10) 0.7284(4) 0.133(4) Uani 1 1 d . U . . .
H31A H 0.3639 0.5682 0.7439 0.160 Uiso 1 1 calc R U . . .
H31B H 0.3564 0.4453 0.7670 0.160 Uiso 1 1 calc R U . . .
C38 C 0.0055(6) 0.9025(9) 0.3338(7) 0.144(4) Uani 1 1 d . U . . .
H38A H -0.0033 0.9569 0.2973 0.173 Uiso 1 1 calc R U . . .
H38B H -0.0436 0.8819 0.3367 0.173 Uiso 1 1 calc R U . . .
C42 C 0.1600(8) 0.6413(9) 0.1589(5) 0.147(5) Uani 1 1 d . U . . .
H42A H 0.2059 0.6169 0.1513 0.176 Uiso 1 1 calc R U . . .
H42B H 0.1156 0.6131 0.1220 0.176 Uiso 1 1 calc R U . . .
C37 C 0.0431(5) 0.8057(8) 0.3193(6) 0.143(5) Uani 1 1 d . U . . .
H37A H 0.0175 0.7385 0.3253 0.171 Uiso 1 1 calc R U . . .
H37B H 0.0424 0.8081 0.2723 0.171 Uiso 1 1 calc R U . . .
C39 C 0.0507(6) 0.9447(10) 0.3933(8) 0.168(5) Uani 1 1 d . U . . .
H39A H 0.0240 0.9471 0.4259 0.201 Uiso 1 1 calc R U . . .
H39B H 0.0658 1.0197 0.3867 0.201 Uiso 1 1 calc R U . . .
Li3 Li 0.4197(5) 0.6351(7) 0.4758(4) 0.045(2) Uani 1 1 d . . . . .
Li5 Li 0.4165(5) 0.4751(8) 0.5558(4) 0.047(2) Uani 1 1 d . . . . .
Li6 Li 0.5581(5) 0.6438(7) 0.5322(4) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.1056(7) 0.2038(10) 0.5332(6) 0.158(5) Uani 1 1 d D U . . .
H35A H 0.0618 0.1553 0.5133 0.189 Uiso 1 1 calc R U . . .
H35B H 0.0981 0.2458 0.5703 0.189 Uiso 1 1 calc R U . . .
Li4 Li 0.4438(5) 0.5057(7) 0.3905(4) 0.045(2) Uani 1 1 d . . . . .
Li2 Li 0.2263(5) 0.3556(8) 0.4273(5) 0.052(2) Uani 1 1 d . . . . .
C43 C 0.1575(9) 0.7588(9) 0.1621(5) 0.181(6) Uani 1 1 d . U . . .
H43A H 0.1906 0.7917 0.1402 0.218 Uiso 1 1 calc R U . . .
H43B H 0.1057 0.7854 0.1388 0.218 Uiso 1 1 calc R U . . .
C30 C 0.2815(7) 0.4808(14) 0.6719(6) 0.176(5) Uani 1 1 d . U . . .
H30A H 0.2503 0.4241 0.6825 0.211 Uiso 1 1 calc R U . . .
H30B H 0.2538 0.5506 0.6640 0.211 Uiso 1 1 calc R U . . .
Li1 Li 0.1858(6) 0.6907(8) 0.3638(5) 0.064(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.6793(9) . ?
Ni1 N1 1.944(4) . ?
Ni1 N2 1.892(4) . ?
Ni1 C13 1.940(5) . ?
Ni1 C19 1.930(6) . ?
Ni1 Li6 2.705(9) 3_666 ?
Ni1 Li4 2.591(9) . ?
Ni1 Li2 2.591(10) . ?
Ni2 N1 1.913(4) . ?
Ni2 N2 1.930(4) . ?
Ni2 C1 1.953(6) . ?
Ni2 C7 1.960(6) . ?
Ni2 Li3 2.684(9) . ?
Ni2 Li5 3.046(9) . ?
Ni2 Li2 2.651(10) . ?
Ni2 Li1 2.548(10) . ?
O3 C25 1.424(6) . ?
O3 Li3 1.992(10) . ?
O3 Li5 2.035(10) 3_666 ?
O3 Li6 1.954(9) . ?
O3 Li4 1.954(9) . ?
O4 C27 1.429(6) . ?
O4 Li3 1.963(9) . ?
O4 Li5 2.021(10) . ?
O4 Li6 1.948(10) . ?
O4 Li4 1.969(10) 3_666 ?
N1 N2 1.365(6) . ?
N1 Li3 1.998(10) . ?
N1 Li5 2.209(10) . ?
N1 Li6 2.070(10) 3_666 ?
N1 Li4 2.080(10) . ?
O6 C33 1.410(8) . ?
O6 C36 1.416(9) . ?
O6 Li2 1.921(11) . ?
N2 Li5 2.333(10) . ?
N2 Li6 2.259(10) 3_666 ?
N2 Li2 1.910(11) . ?
O5 C32 1.449(8) . ?
O5 C29 1.387(9) . ?
O5 Li5 1.970(10) . ?
O1 C41 1.404(8) . ?
O1 C44 1.424(9) . ?
O1 Li1 1.956(12) . ?
O2 C40 1.412(10) . ?
O2 C37 1.385(9) . ?
O2 Li1 1.960(12) . ?
C13 C14 1.392(8) . ?
C13 C18 1.408(8) . ?
C13 Li2 2.472(11) . ?
C19 C20 1.422(8) . ?
C19 C24 1.407(8) . ?
C19 Li4 2.410(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(8) . ?
C1 C6 1.419(8) . ?
C1 C2 1.393(9) . ?
C1 Li3 2.390(10) . ?
C1 Li1 2.245(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(8) . ?
C14 Li2 2.678(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(9) . ?
C7 C8 1.408(8) . ?
C7 C12 1.412(8) . ?
C7 Li2 2.527(11) . ?
C7 Li1 2.351(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.498(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(8) . ?
C8 Li2 2.630(11) . ?
C8 Li1 2.706(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.414(9) . ?
C24 Li4 2.473(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.357(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.406(10) . ?
C2 Li3 2.633(11) . ?
C2 Li1 2.646(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(9) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.371(10) . ?
C23 H23 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.368(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(14) . ?
C4 C3 1.395(13) . ?
C10 H10 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 H5 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.459(12) . ?
C3 H3 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.465(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.478(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.453(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.462(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.387(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.364(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.417(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.494(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.475(13) . ?
C38 C39 1.355(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.447(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Li3 Li5 2.610(13) . ?
Li3 Li6 3.465(13) 3_666 ?
Li3 Li6 2.482(13) . ?
Li3 Li4 2.565(12) . ?
Li5 O3 2.035(10) 3_666 ?
Li5 Li6 2.543(12) 3_666 ?
Li5 Li4 2.506(13) 3_666 ?
Li6 Ni1 2.705(9) 3_666 ?
Li6 N1 2.070(10) 3_666 ?
Li6 N2 2.259(10) 3_666 ?
Li6 Li3 3.465(13) 3_666 ?
Li6 Li5 2.543(12) 3_666 ?
Li6 Li4 2.470(13) 3_666 ?
Li6 Li4 3.466(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Li4 O4 1.969(10) 3_666 ?
Li4 Li5 2.506(13) 3_666 ?
Li4 Li6 2.470(13) 3_666 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
Ni2 Ni1 Li6 90.87(19) . 3_666 ?
N1 Ni1 Ni2 45.53(13) . . ?
N1 Ni1 Li6 49.6(2) . 3_666 ?
N1 Ni1 Li4 52.3(2) . . ?
N1 Ni1 Li2 86.4(2) . . ?
N2 Ni1 Ni2 46.07(13) . . ?
N2 Ni1 N1 41.67(17) . . ?
N2 Ni1 C13 105.9(2) . . ?
N2 Ni1 C19 152.7(2) . . ?
N2 Ni1 Li6 55.5(2) . 3_666 ?
N2 Ni1 Li4 91.0(2) . . ?
N2 Ni1 Li2 47.3(2) . . ?
C13 Ni1 Ni2 119.64(16) . . ?
C13 Ni1 N1 147.5(2) . . ?
C13 Ni1 Li6 115.7(2) . 3_666 ?
C13 Ni1 Li4 151.1(3) . . ?
C13 Ni1 Li2 64.3(3) . . ?
C19 Ni1 Ni2 122.39(17) . . ?
C19 Ni1 N1 111.3(2) . . ?
C19 Ni1 C13 100.8(2) . . ?
C19 Ni1 Li6 107.5(3) . 3_666 ?
C19 Ni1 Li4 62.4(2) . . ?
C19 Ni1 Li2 157.6(3) . . ?
Li4 Ni1 Ni2 89.0(2) . . ?
Li4 Ni1 Li6 55.5(3) . 3_666 ?
Li2 Ni1 Ni2 60.4(2) . . ?
Li2 Ni1 Li6 94.3(3) . 3_666 ?
Li2 Ni1 Li4 138.1(3) . . ?
Ni1 Ni2 Li3 88.18(19) . . ?
Ni1 Ni2 Li5 86.07(17) . . ?
N1 Ni2 Ni1 46.47(12) . . ?
N1 Ni2 N2 41.61(18) . . ?
N1 Ni2 C1 106.2(2) . . ?
N1 Ni2 C7 149.7(2) . . ?
N1 Ni2 Li3 48.0(2) . . ?
N1 Ni2 Li5 46.3(2) . . ?
N1 Ni2 Li2 85.3(2) . . ?
N1 Ni2 Li1 136.8(3) . . ?
N2 Ni2 Ni1 44.91(12) . . ?
N2 Ni2 C1 145.5(2) . . ?
N2 Ni2 C7 109.3(2) . . ?
N2 Ni2 Li3 86.0(2) . . ?
N2 Ni2 Li5 50.0(2) . . ?
N2 Ni2 Li2 46.0(2) . . ?
N2 Ni2 Li1 150.0(3) . . ?
C1 Ni2 Ni1 128.94(18) . . ?
C1 Ni2 C7 104.0(2) . . ?
C1 Ni2 Li3 59.6(3) . . ?
C1 Ni2 Li5 101.2(2) . . ?
C1 Ni2 Li2 168.4(3) . . ?
C1 Ni2 Li1 58.1(3) . . ?
C7 Ni2 Ni1 110.16(16) . . ?
C7 Ni2 Li3 161.3(3) . . ?
C7 Ni2 Li5 128.6(2) . . ?
C7 Ni2 Li2 64.5(3) . . ?
C7 Ni2 Li1 61.2(3) . . ?
Li3 Ni2 Li5 53.8(3) . . ?
Li2 Ni2 Ni1 58.2(2) . . ?
Li2 Ni2 Li3 132.0(3) . . ?
Li2 Ni2 Li5 88.0(3) . . ?
Li1 Ni2 Ni1 108.7(3) . . ?
Li1 Ni2 Li3 110.4(3) . . ?
Li1 Ni2 Li5 159.1(3) . . ?
Li1 Ni2 Li2 112.3(3) . . ?
C25 O3 Li3 117.8(4) . . ?
C25 O3 Li5 110.7(4) . 3_666 ?
C25 O3 Li6 113.9(4) . . ?
C25 O3 Li4 120.9(4) . . ?
Li3 O3 Li5 131.2(4) . 3_666 ?
Li6 O3 Li3 78.0(4) . . ?
Li6 O3 Li5 79.2(4) . 3_666 ?
Li4 O3 Li3 81.1(4) . . ?
Li4 O3 Li5 77.8(4) . 3_666 ?
Li4 O3 Li6 125.0(4) . . ?
C27 O4 Li3 118.8(4) . . ?
C27 O4 Li5 116.6(4) . . ?
C27 O4 Li6 114.8(4) . . ?
C27 O4 Li4 112.3(4) . 3_666 ?
Li3 O4 Li5 81.9(4) . . ?
Li3 O4 Li4 128.9(4) . 3_666 ?
Li6 O4 Li3 78.8(4) . . ?
Li6 O4 Li5 128.2(4) . . ?
Li6 O4 Li4 78.2(4) . 3_666 ?
Li4 O4 Li5 77.8(4) 3_666 . ?
Ni1 N1 Li3 142.4(3) . . ?
Ni1 N1 Li5 141.0(3) . . ?
Ni1 N1 Li6 84.7(3) . 3_666 ?
Ni1 N1 Li4 80.1(3) . . ?
Ni2 N1 Ni1 88.00(18) . . ?
Ni2 N1 Li3 86.6(3) . . ?
Ni2 N1 Li5 95.0(3) . . ?
Ni2 N1 Li6 148.8(4) . 3_666 ?
Ni2 N1 Li4 135.3(3) . . ?
N2 N1 Ni1 67.1(2) . . ?
N2 N1 Ni2 69.8(3) . . ?
N2 N1 Li3 143.0(4) . . ?
N2 N1 Li5 77.5(3) . . ?
N2 N1 Li6 79.4(4) . 3_666 ?
N2 N1 Li4 138.7(4) . . ?
Li3 N1 Li5 76.5(4) . . ?
Li3 N1 Li6 116.8(4) . 3_666 ?
Li3 N1 Li4 77.9(4) . . ?
Li6 N1 Li5 72.9(4) 3_666 . ?
Li6 N1 Li4 73.0(4) 3_666 . ?
Li4 N1 Li5 120.9(4) . . ?
C33 O6 C36 106.6(6) . . ?
C33 O6 Li2 126.0(5) . . ?
C36 O6 Li2 127.2(5) . . ?
Ni1 N2 Ni2 89.03(17) . . ?
Ni1 N2 Li5 135.7(3) . . ?
Ni1 N2 Li6 80.8(3) . 3_666 ?
Ni1 N2 Li2 85.9(3) . . ?
Ni2 N2 Li5 90.7(3) . . ?
Ni2 N2 Li6 132.5(3) . 3_666 ?
N1 N2 Ni1 71.2(2) . . ?
N1 N2 Ni2 68.5(3) . . ?
N1 N2 Li5 67.6(3) . . ?
N1 N2 Li6 64.2(3) . 3_666 ?
N1 N2 Li2 146.4(5) . . ?
Li6 N2 Li5 67.3(3) 3_666 . ?
Li2 N2 Ni2 87.3(4) . . ?
Li2 N2 Li5 138.3(4) . . ?
Li2 N2 Li6 137.3(4) . 3_666 ?
C32 O5 Li5 130.0(5) . . ?
C29 O5 C32 106.2(6) . . ?
C29 O5 Li5 123.7(5) . . ?
C41 O1 C44 107.4(6) . . ?
C41 O1 Li1 126.3(5) . . ?
C44 O1 Li1 125.9(6) . . ?
C40 O2 Li1 128.6(5) . . ?
C37 O2 C40 106.9(7) . . ?
C37 O2 Li1 119.8(6) . . ?
Ni1 C13 Li2 70.7(3) . . ?
C14 C13 Ni1 122.7(4) . . ?
C14 C13 C18 112.8(5) . . ?
C14 C13 Li2 82.7(4) . . ?
C18 C13 Ni1 124.3(4) . . ?
C18 C13 Li2 123.9(5) . . ?
Ni1 C19 Li4 72.4(3) . . ?
C20 C19 Ni1 122.7(4) . . ?
C20 C19 Li4 123.9(5) . . ?
C24 C19 Ni1 124.2(4) . . ?
C24 C19 C20 113.1(5) . . ?
C24 C19 Li4 75.7(4) . . ?
C19 C20 H20 117.7 . . ?
C21 C20 C19 124.6(6) . . ?
C21 C20 H20 117.7 . . ?
Ni2 C1 Li3 75.6(3) . . ?
Ni2 C1 Li1 74.4(3) . . ?
C6 C1 Ni2 117.5(5) . . ?
C6 C1 Li3 107.8(4) . . ?
C6 C1 Li1 114.3(5) . . ?
C2 C1 Ni2 128.2(4) . . ?
C2 C1 C6 114.0(6) . . ?
C2 C1 Li3 83.8(4) . . ?
C2 C1 Li1 90.2(5) . . ?
Li1 C1 Li3 136.0(4) . . ?
C13 C14 H14 117.7 . . ?
C13 C14 Li2 66.3(4) . . ?
C15 C14 C13 124.7(6) . . ?
C15 C14 H14 117.7 . . ?
C15 C14 Li2 129.1(5) . . ?
Li2 C14 H14 75.7 . . ?
C13 C18 H18 118.4 . . ?
C17 C18 C13 123.1(6) . . ?
C17 C18 H18 118.4 . . ?
O3 C25 H25A 109.3 . . ?
O3 C25 H25B 109.3 . . ?
O3 C25 C26 111.5(5) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
Ni2 C7 Li2 71.1(3) . . ?
Ni2 C7 Li1 71.8(3) . . ?
C8 C7 Ni2 122.3(4) . . ?
C8 C7 C12 113.3(5) . . ?
C8 C7 Li2 78.2(4) . . ?
C8 C7 Li1 88.4(4) . . ?
C12 C7 Ni2 124.3(4) . . ?
C12 C7 Li2 126.6(5) . . ?
C12 C7 Li1 108.3(5) . . ?
Li1 C7 Li2 124.4(4) . . ?
O4 C27 H27A 109.2 . . ?
O4 C27 H27B 109.2 . . ?
O4 C27 C28 112.0(5) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 Li2 70.2(4) . . ?
C7 C8 Li1 60.3(4) . . ?
C9 C8 C7 123.2(6) . . ?
C9 C8 H8 118.4 . . ?
C9 C8 Li2 130.1(5) . . ?
C9 C8 Li1 120.2(5) . . ?
Li2 C8 H8 71.3 . . ?
Li2 C8 Li1 108.0(4) . . ?
Li1 C8 H8 89.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C19 C24 H24 118.5 . . ?
C19 C24 C23 123.0(6) . . ?
C19 C24 Li4 70.8(4) . . ?
C23 C24 H24 118.5 . . ?
C23 C24 Li4 126.0(5) . . ?
Li4 C24 H24 74.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C1 C6 H6 118.2 . . ?
C5 C6 C1 123.7(8) . . ?
C5 C6 H6 118.2 . . ?
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 . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.1(7) . . ?
C1 C2 Li3 64.5(4) . . ?
C1 C2 Li1 58.0(4) . . ?
C3 C2 H2 118.4 . . ?
C3 C2 Li3 117.2(5) . . ?
C3 C2 Li1 127.5(5) . . ?
Li3 C2 H2 88.5 . . ?
Li3 C2 Li1 109.0(4) . . ?
Li1 C2 H2 85.3 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(6) . . ?
C17 C16 H16 120.8 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(6) . . ?
C23 C22 H22 120.6 . . ?
C7 C12 H12 118.2 . . ?
C11 C12 C7 123.7(6) . . ?
C11 C12 H12 118.2 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 119.9 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H11 120.0 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(8) . . ?
C3 C4 H4 120.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C5 C4 120.9(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O1 C41 H41A 109.9 . . ?
O1 C41 H41B 109.9 . . ?
O1 C41 C42 108.8(7) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
O5 C32 H32A 110.8 . . ?
O5 C32 H32B 110.8 . . ?
O5 C32 C31 105.0(7) . . ?
H32A C32 H32B 108.8 . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
O6 C33 H33A 110.1 . . ?
O6 C33 H33B 110.1 . . ?
O6 C33 C34 108.0(8) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 C33 105.4(7) . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
O2 C40 H40A 110.4 . . ?
O2 C40 H40B 110.4 . . ?
O2 C40 C39 106.4(8) . . ?
H40A C40 H40B 108.6 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
O6 C36 H36A 109.4 . . ?
O6 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 O6 111.0(8) . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
O5 C29 H29A 109.2 . . ?
O5 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 O5 112.2(9) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
O1 C44 H44A 110.2 . . ?
O1 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C43 C44 O1 107.7(8) . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C32 C31 C30 105.7(8) . . ?
H31A C31 H31B 108.7 . . ?
C30 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
C39 C38 C37 107.9(9) . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.7(8) . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
O2 C37 C38 106.5(8) . . ?
O2 C37 H37A 110.4 . . ?
O2 C37 H37B 110.4 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
C38 C39 C40 107.5(10) . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
Ni2 Li3 Li6 76.0(3) . 3_666 ?
O3 Li3 Ni2 135.8(4) . . ?
O3 Li3 N1 100.4(4) . . ?
O3 Li3 C1 135.7(5) . . ?
O3 Li3 C2 104.9(4) . . ?
O3 Li3 Li5 117.8(4) . . ?
O3 Li3 Li6 81.2(3) . 3_666 ?
O3 Li3 Li6 50.3(3) . . ?
O3 Li3 Li4 48.8(3) . . ?
O4 Li3 Ni2 113.9(4) . . ?
O4 Li3 O3 99.2(4) . . ?
O4 Li3 N1 103.5(4) . . ?
O4 Li3 C1 120.6(4) . . ?
O4 Li3 C2 138.3(5) . . ?
O4 Li3 Li5 50.0(3) . . ?
O4 Li3 Li6 81.5(3) . 3_666 ?
O4 Li3 Li6 50.3(3) . . ?
O4 Li3 Li4 115.4(4) . . ?
N1 Li3 Ni2 45.4(2) . . ?
N1 Li3 C1 89.1(4) . . ?
N1 Li3 C2 104.9(4) . . ?
N1 Li3 Li5 55.4(3) . . ?
N1 Li3 Li6 32.2(2) . 3_666 ?
N1 Li3 Li6 118.6(5) . . ?
N1 Li3 Li4 52.5(3) . . ?
C1 Li3 Ni2 44.8(2) . . ?
C1 Li3 C2 31.7(2) . . ?
C1 Li3 Li5 103.3(4) . . ?
C1 Li3 Li6 120.7(4) . 3_666 ?
C1 Li3 Li6 151.5(5) . . ?
C1 Li3 Li4 117.8(4) . . ?
C2 Li3 Ni2 69.2(3) . . ?
C2 Li3 Li6 135.2(4) . 3_666 ?
Li5 Li3 Ni2 70.2(3) . . ?
Li5 Li3 C2 134.9(4) . . ?
Li5 Li3 Li6 46.9(3) . 3_666 ?
Li6 Li3 Ni2 158.7(4) . . ?
Li6 Li3 C2 131.9(5) . . ?
Li6 Li3 Li5 89.0(4) . . ?
Li6 Li3 Li6 86.5(3) . 3_666 ?
Li6 Li3 Li4 86.7(4) . . ?
Li4 Li3 Ni2 89.4(3) . . ?
Li4 Li3 C2 106.1(4) . . ?
Li4 Li3 Li5 92.3(4) . . ?
Li4 Li3 Li6 45.4(3) . 3_666 ?
O3 Li5 Ni2 135.2(4) 3_666 . ?
O3 Li5 N1 98.4(4) 3_666 . ?
O3 Li5 N2 100.3(4) 3_666 . ?
O3 Li5 Li3 110.9(4) 3_666 . ?
O3 Li5 Li6 49.0(3) 3_666 3_666 ?
O3 Li5 Li4 49.6(3) 3_666 3_666 ?
O4 Li5 Ni2 99.2(4) . . ?
O4 Li5 O3 96.2(4) . 3_666 ?
O4 Li5 N1 94.6(4) . . ?
O4 Li5 N2 128.3(5) . . ?
O4 Li5 Li3 48.1(3) . . ?
O4 Li5 Li6 108.6(4) . 3_666 ?
O4 Li5 Li4 50.2(3) . 3_666 ?
N1 Li5 Ni2 38.74(19) . . ?
N1 Li5 N2 34.8(2) . . ?
N1 Li5 Li3 48.1(3) . . ?
N1 Li5 Li6 51.0(3) . 3_666 ?
N1 Li5 Li4 115.1(4) . 3_666 ?
N2 Li5 Ni2 39.31(18) . . ?
N2 Li5 Li3 80.3(4) . . ?
N2 Li5 Li6 55.0(3) . 3_666 ?
N2 Li5 Li4 140.6(5) . 3_666 ?
O5 Li5 Ni2 100.7(4) . . ?
O5 Li5 O3 112.6(5) . 3_666 ?
O5 Li5 O4 110.7(4) . . ?
O5 Li5 N1 136.6(5) . . ?
O5 Li5 N2 107.2(4) . . ?
O5 Li5 Li3 133.3(5) . . ?
O5 Li5 Li6 138.3(5) . 3_666 ?
O5 Li5 Li4 108.2(4) . 3_666 ?
Li3 Li5 Ni2 56.0(3) . . ?
Li6 Li5 Ni2 86.2(3) 3_666 . ?
Li6 Li5 Li3 84.5(4) 3_666 . ?
Li4 Li5 Ni2 143.6(4) 3_666 . ?
Li4 Li5 Li3 87.8(4) 3_666 . ?
Li4 Li5 Li6 86.7(4) 3_666 3_666 ?
Ni1 Li6 Li3 73.3(3) 3_666 3_666 ?
Ni1 Li6 Li4 133.8(4) 3_666 . ?
O3 Li6 Ni1 148.0(5) . 3_666 ?
O3 Li6 N1 106.1(4) . 3_666 ?
O3 Li6 N2 105.5(4) . 3_666 ?
O3 Li6 Li3 51.7(3) . . ?
O3 Li6 Li3 85.5(3) . 3_666 ?
O3 Li6 Li5 51.8(3) . 3_666 ?
O3 Li6 Li4 27.5(2) . . ?
O3 Li6 Li4 120.7(5) . 3_666 ?
O4 Li6 Ni1 101.0(4) . 3_666 ?
O4 Li6 O3 101.0(4) . . ?
O4 Li6 N1 104.0(4) . 3_666 ?
O4 Li6 N2 137.2(5) . 3_666 ?
O4 Li6 Li3 85.9(3) . 3_666 ?
O4 Li6 Li3 50.9(3) . . ?
O4 Li6 Li5 122.9(5) . 3_666 ?
O4 Li6 Li4 85.5(3) . . ?
O4 Li6 Li4 51.3(3) . 3_666 ?
N1 Li6 Ni1 45.7(2) 3_666 3_666 ?
N1 Li6 N2 36.4(2) 3_666 3_666 ?
N1 Li6 Li3 31.0(2) 3_666 3_666 ?
N1 Li6 Li3 124.4(5) 3_666 . ?
N1 Li6 Li5 56.1(3) 3_666 3_666 ?
N1 Li6 Li4 88.2(3) 3_666 . ?
N1 Li6 Li4 53.7(3) 3_666 3_666 ?
N2 Li6 Ni1 43.66(19) 3_666 3_666 ?
N2 Li6 Li3 150.8(5) 3_666 . ?
N2 Li6 Li3 63.8(3) 3_666 3_666 ?
N2 Li6 Li5 57.8(3) 3_666 3_666 ?
N2 Li6 Li4 103.4(3) 3_666 . ?
N2 Li6 Li4 86.2(4) 3_666 3_666 ?
Li3 Li6 Ni1 150.4(4) . 3_666 ?
Li3 Li6 Li3 93.5(3) . 3_666 ?
Li3 Li6 Li5 93.8(4) . 3_666 ?
Li3 Li6 Li4 47.6(3) . . ?
Li5 Li6 Ni1 96.5(4) 3_666 3_666 ?
Li5 Li6 Li3 48.6(3) 3_666 3_666 ?
Li5 Li6 Li4 46.2(3) 3_666 . ?
Li4 Li6 Ni1 59.9(3) 3_666 3_666 ?
Li4 Li6 Li3 61.6(3) . 3_666 ?
Li4 Li6 Li3 91.5(4) 3_666 . ?
Li4 Li6 Li3 47.7(3) 3_666 3_666 ?
Li4 Li6 Li5 96.2(4) 3_666 3_666 ?
Li4 Li6 Li4 93.3(3) 3_666 . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C36 C35 C34 107.5(9) . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
Ni1 Li4 Li6 131.9(4) . . ?
O3 Li4 Ni1 141.8(5) . . ?
O3 Li4 O4 100.6(4) . 3_666 ?
O3 Li4 N1 98.9(4) . . ?
O3 Li4 C19 142.0(5) . . ?
O3 Li4 C24 109.0(4) . . ?
O3 Li4 Li3 50.1(3) . . ?
O3 Li4 Li5 52.5(3) . 3_666 ?
O3 Li4 Li6 114.1(4) . 3_666 ?
O3 Li4 Li6 27.5(2) . . ?
O4 Li4 Ni1 104.3(4) 3_666 . ?
O4 Li4 N1 102.9(4) 3_666 . ?
O4 Li4 C19 113.0(4) 3_666 . ?
O4 Li4 C24 135.1(4) 3_666 . ?
O4 Li4 Li3 115.7(4) 3_666 . ?
O4 Li4 Li5 52.0(3) 3_666 3_666 ?
O4 Li4 Li6 81.4(3) 3_666 . ?
O4 Li4 Li6 50.5(3) 3_666 3_666 ?
N1 Li4 Ni1 47.6(2) . . ?
N1 Li4 C19 90.5(4) . . ?
N1 Li4 C24 104.9(4) . . ?
N1 Li4 Li3 49.6(3) . . ?
N1 Li4 Li5 123.8(4) . 3_666 ?
N1 Li4 Li6 53.3(3) . 3_666 ?
N1 Li4 Li6 84.3(3) . . ?
C19 Li4 Ni1 45.2(2) . . ?
C19 Li4 C24 33.5(2) . . ?
C19 Li4 Li3 121.9(4) . . ?
C19 Li4 Li5 143.4(5) . 3_666 ?
C19 Li4 Li6 165.5(4) . . ?
C19 Li4 Li6 101.0(4) . 3_666 ?
C24 Li4 Ni1 71.5(3) . . ?
C24 Li4 Li3 109.2(4) . . ?
C24 Li4 Li5 128.7(5) . 3_666 ?
C24 Li4 Li6 135.7(4) . . ?
Li3 Li4 Ni1 92.7(4) . . ?
Li3 Li4 Li6 45.6(3) . . ?
Li5 Li4 Ni1 155.3(5) 3_666 . ?
Li5 Li4 Li3 92.7(4) 3_666 . ?
Li5 Li4 Li6 47.1(3) 3_666 . ?
Li6 Li4 Ni1 64.6(3) 3_666 . ?
Li6 Li4 C24 133.8(4) 3_666 . ?
Li6 Li4 Li3 87.0(4) 3_666 . ?
Li6 Li4 Li5 91.7(4) 3_666 3_666 ?
Li6 Li4 Li6 86.7(3) 3_666 . ?
Ni1 Li2 Ni2 61.5(2) . . ?
Ni1 Li2 C14 67.7(3) . . ?
Ni1 Li2 C8 98.0(4) . . ?
Ni2 Li2 C14 129.2(4) . . ?
O6 Li2 Ni1 157.4(5) . . ?
O6 Li2 Ni2 133.3(5) . . ?
O6 Li2 C13 123.6(5) . . ?
O6 Li2 C14 95.1(4) . . ?
O6 Li2 C7 105.0(4) . . ?
O6 Li2 C8 103.7(4) . . ?
N2 Li2 Ni1 46.7(2) . . ?
N2 Li2 Ni2 46.7(3) . . ?
N2 Li2 O6 125.9(5) . . ?
N2 Li2 C13 87.6(4) . . ?
N2 Li2 C14 96.3(4) . . ?
N2 Li2 C7 90.2(4) . . ?
N2 Li2 C8 114.1(5) . . ?
C13 Li2 Ni1 45.0(2) . . ?
C13 Li2 Ni2 103.0(4) . . ?
C13 Li2 C14 31.0(2) . . ?
C13 Li2 C7 120.4(4) . . ?
C13 Li2 C8 99.3(4) . . ?
C7 Li2 Ni1 96.8(4) . . ?
C7 Li2 Ni2 44.4(2) . . ?
C7 Li2 C14 149.6(4) . . ?
C7 Li2 C8 31.6(2) . . ?
C8 Li2 Ni2 68.2(3) . . ?
C8 Li2 C14 121.7(4) . . ?
C44 C43 C42 106.7(9) . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C29 C30 C31 105.9(9) . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
Ni2 Li1 C8 68.5(3) . . ?
Ni2 Li1 C2 71.1(3) . . ?
O1 Li1 Ni2 119.0(5) . . ?
O1 Li1 O2 98.6(5) . . ?
O1 Li1 C1 123.2(6) . . ?
O1 Li1 C7 129.2(5) . . ?
O1 Li1 C8 100.9(4) . . ?
O1 Li1 C2 94.7(5) . . ?
O2 Li1 Ni2 142.3(6) . . ?
O2 Li1 C1 110.9(5) . . ?
O2 Li1 C7 110.6(6) . . ?
O2 Li1 C8 108.2(5) . . ?
O2 Li1 C2 106.2(5) . . ?
C1 Li1 Ni2 47.6(2) . . ?
C1 Li1 C7 84.2(4) . . ?
C1 Li1 C8 113.3(4) . . ?
C1 Li1 C2 31.8(3) . . ?
C7 Li1 Ni2 46.9(2) . . ?
C7 Li1 C8 31.3(2) . . ?
C7 Li1 C2 114.5(4) . . ?
C2 Li1 C8 139.4(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
Ni1 N1 N2 Ni2 -96.58(14) . . . . ?
Ni1 N1 N2 Li5 163.3(3) . . . . ?
Ni1 N1 N2 Li6 88.7(3) . . . 3_666 ?
Ni1 N1 N2 Li2 -49.6(8) . . . . ?
Ni1 C13 C14 C15 -176.2(5) . . . . ?
Ni1 C13 C14 Li2 61.5(4) . . . . ?
Ni1 C13 C18 C17 176.2(5) . . . . ?
Ni1 C19 C20 C21 -177.0(5) . . . . ?
Ni1 C19 C24 C23 177.7(5) . . . . ?
Ni1 C19 C24 Li4 56.6(4) . . . . ?
Ni2 Ni1 N2 N1 -67.6(2) . . . . ?
Ni2 Ni1 N2 Li5 -90.0(5) . . . . ?
Ni2 Ni1 N2 Li6 -133.4(3) . . . 3_666 ?
Ni2 Ni1 N2 Li2 87.4(4) . . . . ?
Ni2 N1 N2 Ni1 96.58(14) . . . . ?
Ni2 N1 N2 Li5 -100.1(3) . . . . ?
Ni2 N1 N2 Li6 -174.7(3) . . . 3_666 ?
Ni2 N1 N2 Li2 46.9(8) . . . . ?
Ni2 C1 C6 C5 174.7(6) . . . . ?
Ni2 C1 C2 C3 -173.2(5) . . . . ?
Ni2 C1 C2 Li3 -66.2(5) . . . . ?
Ni2 C1 C2 Li1 70.1(5) . . . . ?
Ni2 C7 C8 C9 -175.8(5) . . . . ?
Ni2 C7 C8 Li2 58.5(4) . . . . ?
Ni2 C7 C8 Li1 -67.2(5) . . . . ?
Ni2 C7 C12 C11 176.3(5) . . . . ?
N1 Ni1 N2 Ni2 67.6(2) . . . . ?
N1 Ni1 N2 Li5 -22.4(4) . . . . ?
N1 Ni1 N2 Li6 -65.8(3) . . . 3_666 ?
N1 Ni1 N2 Li2 155.0(5) . . . . ?
O6 C33 C34 C35 9.7(13) . . . . ?
O6 C36 C35 C34 -5.3(17) . . . . ?
O5 C32 C31 C30 17.0(13) . . . . ?
O5 C29 C30 C31 -9.3(17) . . . . ?
O1 C41 C42 C43 -11.4(14) . . . . ?
O1 C44 C43 C42 -21.8(17) . . . . ?
O2 C40 C39 C38 14.2(16) . . . . ?
C13 Ni1 N2 Ni2 -116.0(2) . . . . ?
C13 Ni1 N2 N1 176.3(3) . . . . ?
C13 Ni1 N2 Li5 153.9(5) . . . . ?
C13 Ni1 N2 Li6 110.6(3) . . . 3_666 ?
C13 Ni1 N2 Li2 -28.7(4) . . . . ?
C13 C14 C15 C16 0.4(11) . . . . ?
C13 C18 C17 C16 -0.7(11) . . . . ?
C19 Ni1 N2 Ni2 75.8(5) . . . . ?
C19 Ni1 N2 N1 8.1(6) . . . . ?
C19 Ni1 N2 Li5 -14.3(7) . . . . ?
C19 Ni1 N2 Li6 -57.6(5) . . . 3_666 ?
C19 Ni1 N2 Li2 163.1(5) . . . . ?
C19 C20 C21 C22 -0.6(11) . . . . ?
C19 C24 C23 C22 -0.9(10) . . . . ?
C20 C19 C24 C23 -0.1(9) . . . . ?
C20 C19 C24 Li4 -121.2(5) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C1 C6 C5 C4 -2.1(13) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
C14 C13 C18 C17 1.5(9) . . . . ?
C14 C15 C16 C17 0.6(11) . . . . ?
C18 C13 C14 C15 -1.4(9) . . . . ?
C18 C13 C14 Li2 -123.7(5) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
C7 C12 C11 C10 -0.9(10) . . . . ?
C8 C7 C12 C11 -0.1(9) . . . . ?
C8 C9 C10 C11 -0.8(11) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C24 C19 C20 C21 0.9(9) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C6 C1 C2 C3 -0.2(9) . . . . ?
C6 C1 C2 Li3 106.8(5) . . . . ?
C6 C1 C2 Li1 -116.9(6) . . . . ?
C2 C1 C6 C5 0.9(10) . . . . ?
C12 C7 C8 C9 0.7(8) . . . . ?
C12 C7 C8 Li2 -125.0(5) . . . . ?
C12 C7 C8 Li1 109.3(6) . . . . ?
C12 C11 C10 C9 1.3(11) . . . . ?
C5 C4 C3 C2 -1.8(12) . . . . ?
C41 O1 C44 C43 14.6(14) . . . . ?
C41 C42 C43 C44 20.2(17) . . . . ?
C3 C4 C5 C6 2.4(14) . . . . ?
C32 O5 C29 C30 20.5(14) . . . . ?
C32 C31 C30 C29 -5.4(16) . . . . ?
C33 O6 C36 C35 11.5(14) . . . . ?
C33 C34 C35 C36 -2.7(16) . . . . ?
C40 O2 C37 C38 20.8(13) . . . . ?
C36 O6 C33 C34 -12.8(11) . . . . ?
C29 O5 C32 C31 -22.6(11) . . . . ?
C44 O1 C41 C42 -1.7(12) . . . . ?
C37 O2 C40 C39 -21.8(12) . . . . ?
C37 C38 C39 C40 -1.5(18) . . . . ?
C39 C38 C37 O2 -12.0(17) . . . . ?
Li3 O3 C25 C26 73.3(7) . . . . ?
Li3 O4 C27 C28 -73.1(6) . . . . ?
Li3 N1 N2 Ni1 150.4(7) . . . . ?
Li3 N1 N2 Ni2 53.8(6) . . . . ?
Li3 N1 N2 Li5 -46.3(7) . . . . ?
Li3 N1 N2 Li6 -120.9(7) . . . 3_666 ?
Li3 N1 N2 Li2 100.8(10) . . . . ?
Li3 C1 C6 C5 92.0(8) . . . . ?
Li3 C1 C2 C3 -107.0(7) . . . . ?
Li3 C1 C2 Li1 136.3(4) . . . . ?
Li3 C2 C3 C4 -75.2(9) . . . . ?
Li5 O3 C25 C26 -102.4(6) 3_666 . . . ?
Li5 O4 C27 C28 -168.5(5) . . . . ?
Li5 N1 N2 Ni1 -163.3(3) . . . . ?
Li5 N1 N2 Ni2 100.1(3) . . . . ?
Li5 N1 N2 Li6 -74.6(4) . . . 3_666 ?
Li5 N1 N2 Li2 147.1(8) . . . . ?
Li5 O5 C32 C31 155.7(8) . . . . ?
Li5 O5 C29 C30 -157.9(10) . . . . ?
Li6 Ni1 N2 Ni2 133.4(3) 3_666 . . . ?
Li6 Ni1 N2 N1 65.8(3) 3_666 . . . ?
Li6 Ni1 N2 Li5 43.4(5) 3_666 . . . ?
Li6 Ni1 N2 Li2 -139.3(4) 3_666 . . . ?
Li6 O3 C25 C26 -15.3(7) . . . . ?
Li6 O4 C27 C28 17.5(7) . . . . ?
Li6 N1 N2 Ni1 -88.7(3) 3_666 . . . ?
Li6 N1 N2 Ni2 174.7(3) 3_666 . . . ?
Li6 N1 N2 Li5 74.6(4) 3_666 . . . ?
Li6 N1 N2 Li2 -138.3(8) 3_666 . . . ?
Li4 Ni1 N2 Ni2 87.6(2) . . . . ?
Li4 Ni1 N2 N1 20.0(3) . . . . ?
Li4 Ni1 N2 Li5 -2.4(5) . . . . ?
Li4 Ni1 N2 Li6 -45.7(3) . . . 3_666 ?
Li4 Ni1 N2 Li2 175.0(4) . . . . ?
Li4 O3 C25 C26 169.7(5) . . . . ?
Li4 O4 C27 C28 104.4(6) 3_666 . . . ?
Li4 N1 N2 Ni1 -40.3(6) . . . . ?
Li4 N1 N2 Ni2 -136.8(6) . . . . ?
Li4 N1 N2 Li5 123.0(6) . . . . ?
Li4 N1 N2 Li6 48.4(6) . . . 3_666 ?
Li4 N1 N2 Li2 -89.9(10) . . . . ?
Li4 C19 C20 C21 -87.1(8) . . . . ?
Li4 C19 C24 C23 121.1(7) . . . . ?
Li4 C24 C23 C22 88.3(8) . . . . ?
Li2 Ni1 N2 Ni2 -87.4(4) . . . . ?
Li2 Ni1 N2 N1 -155.0(5) . . . . ?
Li2 Ni1 N2 Li5 -177.4(6) . . . . ?
Li2 Ni1 N2 Li6 139.3(4) . . . 3_666 ?
Li2 O6 C33 C34 172.5(7) . . . . ?
Li2 O6 C36 C35 -174.0(9) . . . . ?
Li2 C13 C14 C15 122.3(7) . . . . ?
Li2 C13 C18 C17 -95.1(8) . . . . ?
Li2 C14 C15 C16 86.6(9) . . . . ?
Li2 C7 C8 C9 125.7(6) . . . . ?
Li2 C7 C8 Li1 -125.7(4) . . . . ?
Li2 C7 C12 C11 -92.6(8) . . . . ?
Li2 C8 C9 C10 91.0(8) . . . . ?
Li1 O1 C41 C42 -174.9(8) . . . . ?
Li1 O1 C44 C43 -172.2(10) . . . . ?
Li1 O2 C40 C39 -177.1(9) . . . . ?
Li1 O2 C37 C38 178.7(9) . . . . ?
Li1 C1 C6 C5 -101.0(8) . . . . ?
Li1 C1 C2 C3 116.7(7) . . . . ?
Li1 C1 C2 Li3 -136.3(4) . . . . ?
Li1 C7 C8 C9 -108.6(6) . . . . ?
Li1 C7 C8 Li2 125.7(4) . . . . ?
Li1 C7 C12 C11 96.3(7) . . . . ?
Li1 C8 C9 C10 -72.6(8) . . . . ?
Li1 C2 C3 C4 73.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_RINTA01_jcm04821a_0m_a      
;
PROBLEM:The value of Rint is greater than 0.12  Rint given   0.173
RESPONSE: Although the value for the Rint is above 0.12, the final 
model is of a reasonable quality. The data measured allowed for an unambiguous
structure solution and refinement.
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_21EH072_AMB-438
_database_code_depnum_ccdc_archive 'CCDC 2127152'
loop_
_audit_author_name
_audit_author_address
'Dr Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

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

_chemical_formula_moiety         '2(C32 H46 Na2 Ni O3)'
_chemical_formula_sum            'C64 H92 Na4 Ni2 O6'
_chemical_formula_weight         1166.75

#----------------------------------------------------------------------------#
#                   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                   11.66550(10)
_cell_length_b                   12.7905(2)
_cell_length_c                   22.7870(2)
_cell_angle_alpha                104.1210(10)
_cell_angle_beta                 90.4700(10)
_cell_angle_gamma                109.7120(10)
_cell_volume                     3088.75(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    69243
_cell_measurement_theta_min      3.792
_cell_measurement_theta_max      79.036

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.116
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0968
0 -1 -1 0.0953
0 0 1 0.0829
0 0 -1 0.0883
-1 1 1 0.0839
1 0 -1 0.0836
-1 0 1 0.0389
-1 -1 1 0.0678
1 1 -1 0.1033
1 -1 0 0.0846
-1 1 0 0.0833
0 8 0 0.0953
7 0 1 0.109
-7 0 -1 0.0554
-4 -5 0 0.0722
0 -8 0 0.0854
6 -6 6 0.0744
-6 6 -6 0.0927
1 -5 14 0.0545
7 -4 -4 0.0681
5 0 -11 0.0511
0 8 -7 0.0799

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
0.0007 0.9998 0.9986 0.0892 -0.0317 -0.1356
-0.0007 -0.9998 -0.9986 -0.0892 0.0317 0.1356
0.0004 0 0.9993 0.0675 0.0134 -0.0128
-0.0004 0 -0.9993 -0.0675 -0.0134 0.0128
-0.9989 1.0003 1 0.0472 0.1028 -0.1392
0.9993 -0.0004 -1.0007 -0.0256 -0.1479 0.0165
-0.9993 0.0004 1.0007 0.0256 0.1479 -0.0165
-0.9996 -0.9995 1.0014 0.0039 0.193 0.1063
0.9996 0.9995 -1.0014 -0.0039 -0.193 -0.1063
0.9993 -1.0003 -0.0008 0.0203 -0.0893 0.1264
-0.9993 1.0003 0.0008 -0.0203 0.0893 -0.1264
0.0026 7.999 -0.0056 0.1733 -0.361 -0.982
6.9978 -0.0031 0.9891 0.3609 -0.9278 0.0125
-6.9978 0.0031 -0.9891 -0.3609 0.9278 -0.0125
-4.0001 -4.9977 0.0093 -0.276 0.7635 0.5993
-0.0026 -7.999 0.0056 -0.1733 0.361 0.982
5.9981 -6.0022 5.9912 0.5265 -0.4554 0.6813
-5.9981 6.0022 -5.9912 -0.5265 0.4554 -0.6813
1.0032 -5.0005 13.992 0.8786 0.2792 0.4378
6.9946 -4.0024 -4.0045 -0.0632 -0.8145 0.5677
4.9941 -0.0016 -10.9993 -0.5329 -0.8201 0.1592
0 7.9994 -7.0006 -0.2992 -0.455 -0.8922


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

_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.64435
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.854
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.756

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      100.00(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      0.0420428
_diffrn_orient_matrix_ub_12      0.0217002
_diffrn_orient_matrix_ub_13      0.0675366
_diffrn_orient_matrix_ub_21      -0.134514
_diffrn_orient_matrix_ub_22      -0.0450769
_diffrn_orient_matrix_ub_23      0.0134913
_diffrn_orient_matrix_ub_31      0.0035545
_diffrn_orient_matrix_ub_32      -0.122777
_diffrn_orient_matrix_ub_33      -0.0128447
_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     0.0462
_diffrn_reflns_number            112942
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.804
_diffrn_reflns_theta_max         65.529
_diffrn_reflns_theta_full        65.529
_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             10643
_reflns_number_gt                9836
_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    -62.00  -4.00   0.50    0.60    --  -21.00 113.00  57.00  116
  2  ω     26.00  89.00   0.50    0.60    --   47.78-113.00 -34.00  126
  3  ω     42.00 109.00   0.50    3.00    --  113.25-113.00 -34.00  134
  4  ω    102.00 177.00   0.50    3.00    --  113.25 113.00  57.00  150
  5  ω    -36.00  52.00   0.50    0.60    --  -21.00  57.00  30.00  176
  6  ω    -93.00  -8.00   0.50    0.60    --  -21.00 -45.00  90.00  170
  7  ω     -4.00  28.00   0.50    0.60    --   28.00  97.00  99.55   64
  8  ω     -3.00  31.00   0.50    0.60    --   28.00  95.00-164.03   68
  9  ω      0.00  43.00   0.50    0.60    --   28.00  89.00 -78.71   86
 10  ω      5.00  34.00   0.50    0.60    --   36.00  94.00  96.18   58
 11  ω     13.00  43.00   0.50    0.60    --   40.00  86.00-148.92   60
 12  ω     10.00  41.00   0.50    0.60    --   40.00  92.00 -40.98   62
 13  ω    -24.00  63.00   0.50    0.60    --   47.78 -57.00  30.00  174
 14  ω     34.00  96.00   0.50    0.60    --   47.78-125.00 -90.00  124
 15  ω     26.00 121.00   0.50    0.60    --   48.00  76.00-120.52  190
 16  ω     30.00 125.00   0.50    0.60    --   52.00  76.00  14.54  190
 17  ω     30.00 125.00   0.50    0.60    --   52.00  76.00  94.04  190
 18  ω     34.00 129.00   0.50    0.60    --   56.00  76.00 -18.69  190
 19  ω     33.00 129.00   0.50    0.60    --   56.00  77.00 124.61  192
 20  ω     37.00 132.00   0.50    0.60    --   60.00  77.00  47.49  190
 21  ω     37.00 132.00   0.50    0.60    --   60.00  77.00-103.74  190
 22  ω     39.00 132.00   0.50    0.60    --   60.00  73.00 -40.54  186
 23  ω     41.00 137.00   0.50    0.60    --   64.00  77.00 152.01  192
 24  ω     42.00 137.00   0.50    0.60    --   64.00  76.00  75.08  190
 25  ω     45.00 140.00   0.50    0.60    --   68.00  77.00 -78.63  190
 26  ω     46.00 140.00   0.50    0.60    --   68.00  76.00-166.81  188
 27  ω     46.00 140.00   0.50    0.60    --   68.00  75.00  -0.41  188
 28  ω     45.00 140.00   0.50    0.60    --   68.00  77.00 106.04  190
 29  ω     46.00 140.00   0.50    0.60    --   68.00  75.00 163.64  188
 30  ω     46.00 140.00   0.50    0.60    --   68.00  76.00 -98.24  188
 31  ω     54.00 145.00   0.50    0.60    --   72.00  65.00  91.61  182
 32  ω     49.00 145.00   0.50    0.60    --   72.00  77.00-152.32  192
 33  ω     54.00 149.00   0.50    0.60    --   76.00  76.00  23.92  190
 34  ω     53.00 149.00   0.50    0.60    --   76.00  77.00 -46.99  192
 35  ω     60.00 153.00   0.50    0.60    --   80.00  70.00 156.75  186
 36  ω     71.00 161.00   0.50    3.00    --   88.00  62.00 -90.11  180
 37  ω     78.00 165.00   0.50    3.00    --   92.00  51.00-110.30  174
 38  ω     76.00 164.00   0.50    3.00    --   92.00  60.00 -23.56  176
 39  ω     78.00 169.00   0.50    3.00    --   96.00  65.00 -81.12  182
 40  ω    139.00 169.00   0.50    3.00    --   96.00  63.00  29.81   60
 41  ω     79.00 114.00   0.50    3.00    --   96.00  63.00  29.81   70
 42  ω    139.00 169.00   0.50    3.00    --   96.00  69.00  50.21   60
 43  ω     77.00 107.00   0.50    3.00    --   96.00  69.00  50.21   60
 44  ω     84.00 130.00   0.50    3.00    --  100.00  66.00 -31.70   92
 45  ω     44.00 100.00   0.50    3.00    --  113.25 -94.00  60.00  112
 46  ω     42.00  99.00   0.50    3.00    --  113.25-125.00 -90.00  114
 47  ω     77.00 106.00   0.50    3.00    --  113.25 -94.00   0.00   58
 48  ω     42.00  86.00   0.50    3.00    --  113.25 -77.00 -60.00   88
 49  ω    128.00 164.00   0.50    3.00    --  113.25  61.00-180.00   72
 50  ω     97.00 123.00   0.50    3.00    --  113.25  61.00-180.00   52
 51  ω     43.00  95.00   0.50    3.00    --  113.25 -77.00   0.00  104
 52  ω     81.00 106.00   0.50    3.00    --  113.25 -94.00-180.00   50
 53  ω     91.00 129.00   0.50    3.00    --  113.25  77.00 -90.00   76
 54  ω    133.00 165.00   0.50    3.00    --  113.25  77.00 -90.00   64
 55  ω     43.00  98.00   0.50    3.00    --  113.25 -94.00 150.00  110
 56  ω     97.00 175.00   0.50    3.00    --  113.25  61.00  60.00  156
 57  ω    139.00 176.00   0.50    3.00    --  113.25  77.00  60.00   74
 58  ω     91.00 130.00   0.50    3.00    --  113.25  77.00  60.00   78
 59  ω     98.00 137.00   0.50    3.00    --  113.25  61.00-150.00   78
 60  ω     44.00  70.00   0.50    3.00    --  113.25 -94.00-180.00   52
 61  ω     97.00 155.00   0.50    3.00    --  113.25  61.00 120.00  116
 62  ω    145.00 175.00   0.50    3.00    --  113.25  77.00 150.00   60
 63  ω    149.00 177.00   0.50    3.00    --  113.25  77.00 -30.00   56
 64  ω     91.00 136.00   0.50    3.00    --  113.25  77.00 150.00   90
 65  ω     91.00 172.00   0.50    3.00    --  113.25  77.00   0.00  162
 66  ω     91.00 126.00   0.50    3.00    --  113.25  77.00 -30.00   70
 67  ω    139.00 177.00   0.50    3.00    --  113.25  77.00 120.00   76
 68  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 120.00  128
 69  ω     91.00 119.00   0.50    3.00    --  113.25  77.00 120.00   56
 70  ω    126.00 177.00   0.50    3.00    --  113.25  77.00  90.00  102
 71  ω     42.00 103.00   0.50    3.00    --  113.25-125.00  30.00  122
 72  ω    102.00 149.00   0.50    3.00    --  113.25 125.00-180.00   94
 73  ω     91.00 122.00   0.50    3.00    --  113.25  77.00  90.00   62
 74  ω     42.00 108.00   0.50    3.00    --  113.25-106.00 -78.64  132
 75  ω     43.00 106.00   0.50    3.00    --  113.25 -94.00  90.00  126
 76  ω     92.00 176.00   0.50    3.00    --  113.25  77.00 -60.00  168
 77  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 -60.00  128
 78  ω     44.00 106.00   0.50    3.00    --  113.25 -94.00-150.00  124
 79  ω     97.00 174.00   0.50    3.00    --  113.25  61.00-120.00  154
 80  ω     97.00 163.00   0.50    3.00    --  113.25  61.00 150.00  132
 81  ω     92.00 147.00   0.50    3.00    --  113.25  77.00  30.00  110
 82  ω     98.00 155.00   0.50    3.00    --  113.25  61.00   0.00  114
 83  ω    130.00 156.00   0.50    3.00    --  113.25  77.00-150.00   52
 84  ω     98.00 156.00   0.50    3.00    --  113.25  61.00 -90.00  116
 85  ω    103.00 167.00   0.50    3.00    --  113.25 125.00 -60.00  128
 86  ω     94.00 136.00   0.50    3.00    --  113.25  77.00-120.00   84
 87  ω     91.00 122.00   0.50    3.00    --  113.25  77.00-150.00   62
 88  ω     97.00 159.00   0.50    3.00    --  113.25  61.00 -60.00  124
 89  ω    127.00 169.00   0.50    3.00    --  113.25  61.00  30.00   84
 90  ω    135.00 173.00   0.50    3.00    --  113.25  77.00-180.00   76
 91  ω     97.00 124.00   0.50    3.00    --  113.25  61.00  30.00   54
 92  ω     91.00 130.00   0.50    3.00    --  113.25  77.00-180.00   78
 93  ω     97.00 156.00   0.50    3.00    --  113.25  61.00  90.00  118
;

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

_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.7745P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10643
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.038
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
        2. Rigid bond restraints
 C43A, C42A, C44A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C29, C30, C30A, O3
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C27A, C28, C26A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
        3. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.2
Uanis(C29) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C59A) \\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 0.02
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35A) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C61A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        4. Others
 Sof(Ni2A)=Sof(H53C)=Sof(H53D)=Sof(H60D)=Sof(H60C)=Sof(H64C)=Sof(H64D)=
 Sof(H62C)=Sof(H62D)=Sof(H58C)=Sof(H58D)=Sof(C45A)=Sof(H45A)=Sof(C50A)=
 Sof(H50A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(C49A)=Sof(H49A)=Sof(C46A)=Sof(H46A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=
 Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C59A)=
 Sof(H59C)=Sof(H59D)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C39A)=Sof(Na4A)=
 Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C63A)=
 Sof(H63D)=Sof(H63C)=Sof(O6A)=1-FVAR(1)
 Sof(Ni2)=Sof(Na4)=Sof(O6)=Sof(C39)=Sof(C43)=Sof(H43)=Sof(C42)=Sof(H42)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C34)=Sof(H34)=Sof(C40)=Sof(H40)=Sof(C46)=
 Sof(H46)=Sof(C44)=Sof(H44)=Sof(C35)=Sof(H35)=Sof(C33)=Sof(C45)=Sof(H45)=
 Sof(H53A)=Sof(H53B)=Sof(C41)=Sof(H41)=Sof(C38)=Sof(H38)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H60A)=Sof(H60B)=Sof(C37)=Sof(H37)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H64B)=Sof(H64A)=
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C36)=Sof(H36)=Sof(H62A)=Sof(H62B)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(H28D)=Sof(H28C)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(H28B)=Sof(H28A)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(H32C)=Sof(H32D)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=
 Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(3)
 Sof(H32A)=Sof(H32B)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=FVAR(3)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C24A)=
 Sof(H24C)=Sof(H24D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(O1A)=1-FVAR(4)
 Sof(O1)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23C)=Sof(H23D)=FVAR(4)
 Sof(H8B)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=1-FVAR(5)
 Sof(H8A)=Sof(C12)=Sof(H12)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11)=Sof(C10)=
 Sof(H10)=FVAR(5)
        5.a Ternary CH refined with riding coordinates:
 C14(H14), C13(H13), C8(H8A), C8(H8B), C46(H46), C45(H45), C45A(H45A),
 C46A(H46A)
        5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C15(H15A,H15B), C16(H16A,H16B), C56(H56A,
 H56B), C25(H25A,H25B), C25(H25C,H25D), C57(H57A,H57B), C53(H53A,H53B),
 C53(H53C,H53D), C47(H47A,H47B), C51(H51A,H51B), C60(H60A,H60B), C60(H60D,H60C),
  C48(H48A,H48B), C52(H52A,H52B), C64(H64B,H64A), C64(H64C,H64D), C32(H32A,
 H32B), C32(H32C,H32D), C63(H63A,H63B), C55(H55A,H55B), C62(H62A,H62B),
 C62(H62C,H62D), C61(H61A,H61B), C29(H29A,H29B), C29(H29C,H29D), C54(H54A,H54B),
  C28(H28D,H28C), C28(H28B,H28A), C58(H58A,H58B), C58(H58C,H58D), C30(H30A,
 H30B), C27(H27A,H27B), C21(H21A,H21B), C59(H59A,H59B), C26(H26A,H26B),
 C24(H24A,H24B), C22(H22A,H22B), C23A(H23A,H23B), C31(H31A,H31B), C47A(H47C,
 H47D), C52A(H52C,H52D), C48A(H48C,H48D), C55A(H55C,H55D), C54A(H54C,H54D),
 C26A(H26C,H26D), C59A(H59C,H59D), C30A(H30C,H30D), C31A(H31C,H31D), C23(H23C,
 H23D), C22A(H22C,H22D), C24A(H24C,H24D), C21A(H21C,H21D), C27A(H27C,H27D),
 C56A(H56C,H56D), C51A(H51C,H51D), C61A(H61C,H61D), C63A(H63D,H63C)
        5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C18(H18), C43(H43), C17(H17), C42(H42), C5(H5), C3(H3),
 C12(H12), C4(H4), C34(H34), C40(H40), C9(H9), C44(H44), C35(H35), C41(H41),
 C38(H38), C11(H11), C10(H10), C37(H37), C50(H50), C49(H49), C36(H36),
 C50A(H50A), C49A(H49A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A), C34A(H34A),
 C38A(H38A), C37A(H37A), C36A(H36A), C35A(H35A)
;

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.02130(3) 0.66053(3) 0.54540(2) 0.03500(9) Uani 1 1 d . . . . .
Ni2 Ni 0.41918(3) 0.60318(3) 0.96979(2) 0.03738(13) Uani 0.7924(10) 1 d . . P A
1
Na1 Na 0.09978(7) 0.56574(6) 0.44533(3) 0.04062(17) Uani 1 1 d . . . . .
Na3 Na 0.63433(6) 0.63237(6) 1.03744(3) 0.04270(18) Uani 1 1 d . . . . .
Na4 Na 0.4073(3) 0.6884(3) 0.85611(15) 0.0449(4) Uani 0.7924(10) 1 d . . P A 1
Na2 Na 0.09945(9) 0.87572(7) 0.63970(4) 0.0648(3) Uani 1 1 d . . . . .
O4 O 0.81090(13) 0.78484(14) 1.07449(7) 0.0563(4) Uani 1 1 d . . . . .
O5 O 0.44932(15) 0.72785(15) 0.76377(7) 0.0606(4) Uani 1 1 d . . . . .
O6 O 0.2909(4) 0.8012(4) 0.8845(2) 0.0567(8) Uani 0.7924(10) 1 d . . P A 1
O2 O 0.25287(19) 0.98698(14) 0.71261(8) 0.0754(5) Uani 1 1 d . . . . .
O3 O -0.0035(2) 1.00313(16) 0.64906(8) 0.0861(6) Uani 1 1 d . U . . .
C1 C 0.15110(17) 0.75050(16) 0.54248(8) 0.0388(4) Uani 1 1 d . . . . .
C14 C -0.10952(17) 0.62415(16) 0.46526(8) 0.0391(4) Uani 1 1 d . . . . .
H14 H -0.098796 0.557515 0.435193 0.047 Uiso 1 1 calc R U . . .
O1 O 0.2130(5) 0.6566(4) 0.3771(2) 0.0567(11) Uani 0.637(5) 1 d . . P B 1
C13 C -0.19233(17) 0.59062(16) 0.50975(8) 0.0386(4) Uani 1 1 d . . . . .
H13 H -0.226768 0.505475 0.504182 0.046 Uiso 1 1 calc R U . . .
C7 C -0.02557(17) 0.66605(17) 0.63202(8) 0.0407(4) Uani 1 1 d . . . . .
C20 C -0.28032(17) 0.65149(17) 0.53501(9) 0.0418(4) Uani 1 1 d . . . . .
H20A H -0.233025 0.734463 0.551727 0.05 Uiso 1 1 calc R U . . .
H20B H -0.317342 0.621038 0.569064 0.05 Uiso 1 1 calc R U . . .
C2 C 0.25234(18) 0.72347(17) 0.56033(9) 0.0439(4) Uani 1 1 d . . . . .
H2 H 0.235813 0.653909 0.572115 0.053 Uiso 1 1 calc R U . . .
C19 C -0.38479(19) 0.63828(19) 0.48796(10) 0.0488(5) Uani 1 1 d . . . . .
H19A H -0.393024 0.572088 0.452822 0.059 Uiso 1 1 calc R U . . .
H19B H -0.462855 0.621343 0.506834 0.059 Uiso 1 1 calc R U . . .
C15 C -0.09538(19) 0.72653(18) 0.43977(9) 0.0443(4) Uani 1 1 d . . . . .
H15A H -0.020909 0.74104 0.417933 0.053 Uiso 1 1 calc R U . . .
H15B H -0.081918 0.79506 0.474275 0.053 Uiso 1 1 calc R U . . .
Ni2A Ni 0.56874(16) 0.52403(17) 0.91702(8) 0.0600(6) Uani 0.2076(10) 1 d . . P
A 2
C39 C 0.3328(4) 0.5043(6) 0.8912(2) 0.0407(11) Uani 0.7924(10) 1 d . . P A 1
C6 C 0.18859(19) 0.85704(17) 0.52656(10) 0.0472(5) Uani 1 1 d . . . . .
H6 H 0.126863 0.881489 0.51327 0.057 Uiso 1 1 calc R U . . .
C18 C -0.3628(2) 0.7439(2) 0.46566(10) 0.0538(5) Uani 1 1 d . . . . .
H18 H -0.408568 0.791618 0.481462 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3135(6) 0.3991(6) 0.78221(17) 0.0510(13) Uani 0.7924(10) 1 d . . P A 1
H43 H 0.349143 0.361904 0.750134 0.061 Uiso 0.7924(10) 1 calc R U P A 1
C17 C -0.2854(2) 0.7767(2) 0.42601(10) 0.0550(5) Uani 1 1 d . . . . .
H17 H -0.280963 0.84545 0.415652 0.066 Uiso 1 1 calc R U . . .
C8 C -0.09971(19) 0.7183(2) 0.66907(9) 0.0557(6) Uani 1 1 d . . . . .
H8A H -0.179346 0.708628 0.647763 0.067 Uiso 0.60(4) 1 calc R U P C 1
H8B H -0.179853 0.708514 0.648239 0.067 Uiso 0.40(4) 1 calc R U P C 2
C42 C 0.2031(7) 0.4035(8) 0.7710(2) 0.0485(14) Uani 0.7924(10) 1 d . . P A 1
H42 H 0.161311 0.371457 0.731232 0.058 Uiso 0.7924(10) 1 calc R U P A 1
C16 C -0.2042(2) 0.7147(2) 0.39599(9) 0.0510(5) Uani 1 1 d . . . . .
H16A H -0.171753 0.745491 0.361281 0.061 Uiso 1 1 calc R U . . .
H16B H -0.25342 0.632071 0.379672 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3099(2) 0.92768(19) 0.52924(12) 0.0575(6) Uani 1 1 d . . . . .
H5 H 0.328391 0.9987 0.518804 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3744(2) 0.7923(2) 0.56170(12) 0.0586(6) Uani 1 1 d . . . . .
H3 H 0.437659 0.767666 0.572917 0.07 Uiso 1 1 calc R U . . .
C12 C 0.0641(14) 0.6414(11) 0.6686(6) 0.0414(19) Uani 0.60(4) 1 d . . P C 1
H12 H 0.121422 0.610964 0.648575 0.05 Uiso 0.60(4) 1 calc R U P C 1
C56 C 0.8739(7) 0.8161(5) 1.1337(3) 0.0495(14) Uani 0.7924(10) 1 d . . P A 1
H56A H 0.831369 0.760846 1.157085 0.059 Uiso 0.7924(10) 1 calc R U P A 1
H56B H 0.878289 0.894113 1.156409 0.059 Uiso 0.7924(10) 1 calc R U P A 1
C4 C 0.4037(2) 0.8958(2) 0.54687(13) 0.0638(6) Uani 1 1 d . . . . .
H4 H 0.486685 0.944048 0.548763 0.077 Uiso 1 1 calc R U . . .
C34 C 0.6451(6) 0.6742(7) 0.9031(3) 0.0546(15) Uani 0.7924(10) 1 d . . P A 1
H34 H 0.637033 0.595259 0.891475 0.066 Uiso 0.7924(10) 1 calc R U P A 1
C25 C 0.3046(2) 1.1093(2) 0.72758(12) 0.0669(7) Uani 1 1 d . . . . .
H25A H 0.242535 1.143918 0.742209 0.08 Uiso 0.572(6) 1 calc R U P D 1
H25B H 0.336994 1.135757 0.691675 0.08 Uiso 0.572(6) 1 calc R U P D 1
H25C H 0.302628 1.14217 0.771489 0.08 Uiso 0.428(6) 1 calc R U P D 2
H25D H 0.257978 1.140219 0.704176 0.08 Uiso 0.428(6) 1 calc R U P D 2
C40 C 0.2137(3) 0.5035(2) 0.87695(14) 0.0408(6) Uani 0.7924(10) 1 d . . P A 1
H40 H 0.175205 0.537108 0.909012 0.049 Uiso 0.7924(10) 1 calc R U P A 1
C46 C 0.4139(3) 0.6610(3) 1.05795(17) 0.0426(8) Uani 0.7924(10) 1 d . . P A 1
H46 H 0.477867 0.65345 1.084403 0.051 Uiso 0.7924(10) 1 calc R U P A 1
C9 C -0.0958(9) 0.7451(13) 0.7310(6) 0.049(2) Uani 0.60(4) 1 d . . P C 1
H9 H -0.14507 0.784405 0.752433 0.059 Uiso 0.60(4) 1 calc R U P C 1
C44 C 0.3783(3) 0.4479(3) 0.84005(17) 0.0450(7) Uani 0.7924(10) 1 d . . P A 1
H44 H 0.457026 0.44291 0.845368 0.054 Uiso 0.7924(10) 1 calc R U P A 1
C35 C 0.7376(7) 0.7519(8) 0.8810(4) 0.064(3) Uani 0.7924(10) 1 d . . P A 1
H35 H 0.791372 0.724258 0.855954 0.076 Uiso 0.7924(10) 1 calc R U P A 1
C33 C 0.5612(4) 0.7077(4) 0.9427(2) 0.0465(10) Uani 0.7924(10) 1 d . . P A 1
C57 C 0.3764(3) 0.6515(2) 0.70859(11) 0.0665(7) Uani 1 1 d . . . . .
H57A H 0.328368 0.689384 0.691153 0.08 Uiso 1 1 calc R U . . .
H57B H 0.319369 0.580332 0.716619 0.08 Uiso 1 1 calc R U . . .
C45 C 0.3133(3) 0.5553(3) 1.03173(12) 0.0431(6) Uani 0.7924(10) 1 d . . P A 1
H45 H 0.323982 0.488 1.042928 0.052 Uiso 0.7924(10) 1 calc R U P A 1
C53 C 0.9002(2) 0.8223(2) 1.03420(12) 0.0662(7) Uani 1 1 d . . . . .
H53A H 0.921899 0.905593 1.037874 0.079 Uiso 0.7924(10) 1 calc R U P A 1
H53B H 0.870216 0.778957 0.991409 0.079 Uiso 0.7924(10) 1 calc R U P A 1
H53C H 0.902949 0.753687 1.003523 0.079 Uiso 0.2076(10) 1 calc R U P A 2
H53D H 0.872959 0.869171 1.012324 0.079 Uiso 0.2076(10) 1 calc R U P A 2
C41 C 0.1490(3) 0.4569(3) 0.81935(15) 0.0466(7) Uani 0.7924(10) 1 d . . P A 1
H41 H 0.070294 0.460793 0.812629 0.056 Uiso 0.7924(10) 1 calc R U P A 1
C38 C 0.5846(5) 0.8286(6) 0.9555(2) 0.0558(15) Uani 0.7924(10) 1 d . . P A 1
H38 H 0.534545 0.859336 0.981912 0.067 Uiso 0.7924(10) 1 calc R U P A 1
C47 C 0.3958(3) 0.7767(2) 1.07605(15) 0.0519(7) Uani 0.7924(10) 1 d . . P A 1
H47A H 0.3764 0.795702 1.038451 0.062 Uiso 0.7924(10) 1 calc R U P A 1
H47B H 0.47449 0.835956 1.096008 0.062 Uiso 0.7924(10) 1 calc R U P A 1
C51 C 0.1233(7) 0.5286(5) 1.0888(3) 0.0654(16) Uani 0.7924(10) 1 d . . P A 1
H51A H 0.043885 0.540637 1.087708 0.078 Uiso 0.7924(10) 1 calc R U P A 1
H51B H 0.10555 0.446985 1.088281 0.078 Uiso 0.7924(10) 1 calc R U P A 1
C11 C 0.0654(10) 0.6621(10) 0.7315(5) 0.058(2) Uani 0.60(4) 1 d . . P C 1
H11 H 0.121399 0.642513 0.753293 0.07 Uiso 0.60(4) 1 calc R U P C 1
C10 C -0.0114(10) 0.7097(12) 0.7623(6) 0.063(3) Uani 0.60(4) 1 d . . P C 1
H10 H -0.010365 0.720145 0.805024 0.075 Uiso 0.60(4) 1 calc R U P C 1
C60 C 0.5671(3) 0.7849(3) 0.74800(13) 0.0831(9) Uani 1 1 d . . . . .
H60A H 0.628946 0.765998 0.769168 0.1 Uiso 0.7924(10) 1 calc R U P A 1
H60B H 0.58643 0.869131 0.761624 0.1 Uiso 0.7924(10) 1 calc R U P A 1
H60D H 0.630329 0.816172 0.783141 0.1 Uiso 0.2076(10) 1 calc R U P A 2
H60C H 0.568234 0.846466 0.728566 0.1 Uiso 0.2076(10) 1 calc R U P A 2
C37 C 0.6761(5) 0.9040(5) 0.9317(3) 0.0675(18) Uani 0.7924(10) 1 d . . P A 1
H37 H 0.684809 0.983062 0.941717 0.081 Uiso 0.7924(10) 1 calc R U P A 1
C48 C 0.2946(5) 0.7861(4) 1.1192(2) 0.0589(10) Uani 0.7924(10) 1 d . . P A 1
H48A H 0.318992 0.866811 1.143876 0.071 Uiso 0.7924(10) 1 calc R U P A 1
H48B H 0.217982 0.769002 1.09376 0.071 Uiso 0.7924(10) 1 calc R U P A 1
C52 C 0.1816(2) 0.5481(3) 1.02968(11) 0.0521(7) Uani 0.7924(10) 1 d . . P A 1
H52A H 0.133985 0.484197 0.994748 0.063 Uiso 0.7924(10) 1 calc R U P A 1
H52B H 0.177043 0.620404 1.023127 0.063 Uiso 0.7924(10) 1 calc R U P A 1
C64 C 0.1822(3) 0.7805(3) 0.91265(14) 0.0839(8) Uani 1 1 d . . . . .
H64B H 0.193995 0.766076 0.952646 0.101 Uiso 0.7924(10) 1 calc R U P A 1
H64A H 0.116021 0.713006 0.886989 0.101 Uiso 0.7924(10) 1 calc R U P A 1
H64C H 0.118647 0.704102 0.895117 0.101 Uiso 0.2076(10) 1 calc R U P A 2
H64D H 0.192252 0.790304 0.957075 0.101 Uiso 0.2076(10) 1 calc R U P A 2
C50 C 0.1958(3) 0.6019(3) 1.14786(12) 0.0567(7) Uani 0.7924(10) 1 d . . P A 1
H50 H 0.188831 0.565221 1.179923 0.068 Uiso 0.7924(10) 1 calc R U P A 1
C32 C -0.0373(3) 1.0548(3) 0.70598(13) 0.0835(9) Uani 1 1 d . . . . .
H32A H 0.004878 1.139239 0.716629 0.1 Uiso 0.354(10) 1 calc R U P E 1
H32B H -0.012929 1.024989 0.738451 0.1 Uiso 0.354(10) 1 calc R U P E 1
H32C H 0.034002 1.118342 0.730527 0.1 Uiso 0.646(10) 1 calc R U P E 2
H32D H -0.070665 0.997273 0.729444 0.1 Uiso 0.646(10) 1 calc R U P E 2
C49 C 0.2678(3) 0.7100(3) 1.16122(14) 0.0572(7) Uani 0.7924(10) 1 d . . P A 1
H49 H 0.306507 0.743062 1.201565 0.069 Uiso 0.7924(10) 1 calc R U P A 1
C63 C 0.1518(7) 0.8879(7) 0.9202(2) 0.0750(17) Uani 0.7924(10) 1 d . . P A 1
H63A H 0.162063 0.930304 0.963616 0.09 Uiso 0.7924(10) 1 calc R U P A 1
H63B H 0.066706 0.869354 0.903385 0.09 Uiso 0.7924(10) 1 calc R U P A 1
C55 C 0.9996(3) 0.8130(3) 1.12373(14) 0.0625(8) Uani 0.7924(10) 1 d . . P A 1
H55A H 1.011119 0.748366 1.136552 0.075 Uiso 0.7924(10) 1 calc R U P A 1
H55B H 1.062858 0.885905 1.146777 0.075 Uiso 0.7924(10) 1 calc R U P A 1
C36 C 0.7542(5) 0.8675(8) 0.8941(3) 0.077(2) Uani 0.7924(10) 1 d . U P A 1
H36 H 0.816565 0.919242 0.877926 0.093 Uiso 0.7924(10) 1 calc R U P A 1
C62 C 0.2422(3) 0.9573(3) 0.88483(16) 0.0894(9) Uani 1 1 d . . . . .
H62A H 0.207944 0.9407 0.842302 0.107 Uiso 0.7924(10) 1 calc R U P A 1
H62B H 0.266288 1.040833 0.904082 0.107 Uiso 0.7924(10) 1 calc R U P A 1
H62C H 0.252874 1.039099 0.902729 0.107 Uiso 0.2076(10) 1 calc R U P A 2
H62D H 0.245429 0.942261 0.840256 0.107 Uiso 0.2076(10) 1 calc R U P A 2
C61 C 0.3481(4) 0.9175(4) 0.8876(2) 0.0711(10) Uani 0.7924(10) 1 d . . P A 1
H61A H 0.397132 0.928094 0.852789 0.085 Uiso 0.7924(10) 1 calc R U P A 1
H61B H 0.40176 0.958814 0.925992 0.085 Uiso 0.7924(10) 1 calc R U P A 1
C29 C -0.0864(4) 0.9994(3) 0.60161(15) 0.0982(8) Uani 1 1 d . U . . .
H29A H -0.097829 0.933093 0.566085 0.118 Uiso 0.354(10) 1 calc R U P E 1
H29B H -0.059542 1.071488 0.588403 0.118 Uiso 0.354(10) 1 calc R U P E 1
H29C H -0.041148 1.046048 0.574749 0.118 Uiso 0.646(10) 1 calc R U P E 2
H29D H -0.125883 0.9191 0.576835 0.118 Uiso 0.646(10) 1 calc R U P E 2
C54 C 1.0063(3) 0.7967(4) 1.05552(15) 0.0668(8) Uani 0.7924(10) 1 d . . P A 1
H54A H 1.084262 0.850257 1.047062 0.08 Uiso 0.7924(10) 1 calc R U P A 1
H54B H 0.999804 0.716794 1.035251 0.08 Uiso 0.7924(10) 1 calc R U P A 1
C28 C 0.3445(4) 0.9425(3) 0.72134(17) 0.1064(12) Uani 1 1 d . U . . .
H28D H 0.335691 0.872737 0.68841 0.128 Uiso 0.428(6) 1 calc R U P D 2
H28C H 0.341501 0.922994 0.760894 0.128 Uiso 0.428(6) 1 calc R U P D 2
H28B H 0.367095 0.906377 0.681729 0.128 Uiso 0.572(6) 1 calc R U P D 1
H28A H 0.31595 0.883962 0.744576 0.128 Uiso 0.572(6) 1 calc R U P D 1
C58 C 0.4647(4) 0.6250(4) 0.66666(18) 0.1185(15) Uani 1 1 d . . . . .
H58A H 0.429727 0.599545 0.623669 0.142 Uiso 0.7924(10) 1 calc R U P A 1
H58B H 0.49342 0.565818 0.676022 0.142 Uiso 0.7924(10) 1 calc R U P A 1
H58C H 0.447881 0.541149 0.652974 0.142 Uiso 0.2076(10) 1 calc R U P A 2
H58D H 0.463971 0.655476 0.630728 0.142 Uiso 0.2076(10) 1 calc R U P A 2
C30 C -0.2161(12) 0.9840(9) 0.6387(5) 0.098(3) Uani 0.354(10) 1 d . U P E 1
H30A H -0.262531 1.029199 0.627108 0.117 Uiso 0.354(10) 1 calc R U P E 1
H30B H -0.269869 0.902176 0.62947 0.117 Uiso 0.354(10) 1 calc R U P E 1
C27 C 0.4489(6) 1.0400(5) 0.7553(3) 0.0813(18) Uani 0.572(6) 1 d . . P D 1
H27A H 0.516517 1.058605 0.729264 0.098 Uiso 0.572(6) 1 calc R U P D 1
H27B H 0.478879 1.022355 0.791153 0.098 Uiso 0.572(6) 1 calc R U P D 1
C21 C 0.3402(4) 0.7049(5) 0.39410(18) 0.0765(15) Uani 0.637(5) 1 d . . P B 1
H21A H 0.359637 0.712615 0.437676 0.092 Uiso 0.637(5) 1 calc R U P B 1
H21B H 0.37637 0.7809 0.385487 0.092 Uiso 0.637(5) 1 calc R U P B 1
C59 C 0.5734(4) 0.7507(6) 0.6819(2) 0.1110(15) Uani 0.7924(10) 1 d . U P A 1
H59A H 0.653749 0.744807 0.671813 0.133 Uiso 0.7924(10) 1 calc R U P A 1
H59B H 0.554812 0.80347 0.661142 0.133 Uiso 0.7924(10) 1 calc R U P A 1
C26 C 0.4026(4) 1.1409(4) 0.7752(2) 0.0641(14) Uani 0.572(6) 1 d . . P D 1
H26A H 0.371678 1.145206 0.815712 0.077 Uiso 0.572(6) 1 calc R U P D 1
H26B H 0.467057 1.215199 0.775736 0.077 Uiso 0.572(6) 1 calc R U P D 1
C24 C 0.1992(4) 0.6153(4) 0.31189(17) 0.0780(15) Uani 0.637(5) 1 d . . P B 1
H24A H 0.202946 0.678108 0.292894 0.094 Uiso 0.637(5) 1 calc R U P B 1
H24B H 0.119734 0.552035 0.297774 0.094 Uiso 0.637(5) 1 calc R U P B 1
C22 C 0.3846(8) 0.6127(7) 0.3522(4) 0.101(2) Uani 0.637(5) 1 d . . P B 1
H22A H 0.471123 0.64716 0.344821 0.121 Uiso 0.637(5) 1 calc R U P B 1
H22B H 0.376458 0.548408 0.370698 0.121 Uiso 0.637(5) 1 calc R U P B 1
C23A C 0.3941(9) 0.6452(8) 0.3192(4) 0.067(3) Uani 0.363(5) 1 d . . P B 2
H23A H 0.480769 0.650548 0.321803 0.081 Uiso 0.363(5) 1 calc R U P B 2
H23B H 0.358292 0.611355 0.276404 0.081 Uiso 0.363(5) 1 calc R U P B 2
C31 C -0.1709(7) 1.0268(9) 0.7007(4) 0.069(3) Uani 0.354(10) 1 d . . P E 1
H31A H -0.209947 0.968308 0.722874 0.083 Uiso 0.354(10) 1 calc R U P E 1
H31B H -0.190504 1.096631 0.718889 0.083 Uiso 0.354(10) 1 calc R U P E 1
C45A C 0.2905(11) 0.5074(12) 1.0565(6) 0.065(3) Uani 0.2076(10) 1 d . . P A 2
H45A H 0.258251 0.468106 1.01302 0.078 Uiso 0.2076(10) 1 calc R U P A 2
C50A C 0.1569(13) 0.6941(12) 1.1446(6) 0.071(3) Uani 0.2076(10) 1 d . . P A 2
H50A H 0.102536 0.698911 1.175142 0.086 Uiso 0.2076(10) 1 calc R U P A 2
C47A C 0.4319(10) 0.7186(11) 1.1136(6) 0.067(3) Uani 0.2076(10) 1 d . . P A 2
H47C H 0.518766 0.765068 1.112893 0.081 Uiso 0.2076(10) 1 calc R U P A 2
H47D H 0.42287 0.701057 1.15369 0.081 Uiso 0.2076(10) 1 calc R U P A 2
C52A C 0.1913(13) 0.5018(13) 1.1005(6) 0.068(4) Uani 0.2076(10) 1 d . . P A 2
H52C H 0.229581 0.527142 1.142861 0.081 Uiso 0.2076(10) 1 calc R U P A 2
H52D H 0.134381 0.42132 1.093056 0.081 Uiso 0.2076(10) 1 calc R U P A 2
C49A C 0.2531(17) 0.7801(17) 1.1491(8) 0.075(4) Uani 0.2076(10) 1 d . . P A 2
H49A H 0.265089 0.843716 1.183385 0.09 Uiso 0.2076(10) 1 calc R U P A 2
C46A C 0.3997(17) 0.6082(15) 1.0650(9) 0.070(5) Uani 0.2076(10) 1 d . . P A 2
H46A H 0.428915 0.621113 1.025317 0.084 Uiso 0.2076(10) 1 calc R U P A 2
C48A C 0.3497(18) 0.7927(16) 1.1067(9) 0.066(4) Uani 0.2076(10) 1 d . . P A 2
H48C H 0.40219 0.874812 1.114957 0.079 Uiso 0.2076(10) 1 calc R U P A 2
H48D H 0.311094 0.767556 1.064347 0.079 Uiso 0.2076(10) 1 calc R U P A 2
C55A C 0.9965(7) 0.8978(7) 1.1285(4) 0.0305(17) Uani 0.2076(10) 1 d . . P A 2
H55C H 0.973965 0.966274 1.145796 0.037 Uiso 0.2076(10) 1 calc R U P A 2
H55D H 1.07062 0.9036 1.152449 0.037 Uiso 0.2076(10) 1 calc R U P A 2
C54A C 1.0163(8) 0.8855(9) 1.0616(4) 0.040(2) Uani 0.2076(10) 1 d . . P A 2
H54C H 1.04745 0.961355 1.052406 0.048 Uiso 0.2076(10) 1 calc R U P A 2
H54D H 1.073709 0.84398 1.049058 0.048 Uiso 0.2076(10) 1 calc R U P A 2
C26A C 0.4326(7) 1.1394(8) 0.7119(4) 0.095(2) Uani 0.428(6) 1 d . U P D 2
H26C H 0.436135 1.144438 0.669257 0.114 Uiso 0.428(6) 1 calc R U P D 2
H26D H 0.483964 1.214813 0.738765 0.114 Uiso 0.428(6) 1 calc R U P D 2
C59A C 0.5781(9) 0.6839(9) 0.7047(6) 0.053(3) Uani 0.2076(10) 1 d . U P A 2
H59C H 0.646086 0.708257 0.679552 0.063 Uiso 0.2076(10) 1 calc R U P A 2
H59D H 0.595456 0.632306 0.726708 0.063 Uiso 0.2076(10) 1 calc R U P A 2
C30A C -0.1730(6) 1.0411(7) 0.6257(3) 0.1092(15) Uani 0.646(10) 1 d . U P E 2
H30C H -0.252433 0.977706 0.621657 0.131 Uiso 0.646(10) 1 calc R U P E 2
H30D H -0.183487 1.096817 0.604577 0.131 Uiso 0.646(10) 1 calc R U P E 2
C31A C -0.1297(9) 1.0976(10) 0.6898(4) 0.137(3) Uani 0.646(10) 1 d . U P E 2
H31C H -0.094668 1.182081 0.696266 0.164 Uiso 0.646(10) 1 calc R U P E 2
H31D H -0.198363 1.079797 0.71535 0.164 Uiso 0.646(10) 1 calc R U P E 2
C23 C 0.3038(6) 0.5729(5) 0.2955(2) 0.0943(18) Uani 0.637(5) 1 d . . P B 1
H23C H 0.273808 0.48785 0.280965 0.113 Uiso 0.637(5) 1 calc R U P B 1
H23D H 0.347086 0.605721 0.263409 0.113 Uiso 0.637(5) 1 calc R U P B 1
C22A C 0.3829(8) 0.7589(7) 0.3437(4) 0.076(2) Uani 0.363(5) 1 d . . P B 2
H22C H 0.390261 0.801266 0.312124 0.092 Uiso 0.363(5) 1 calc R U P B 2
H22D H 0.444835 0.806359 0.378574 0.092 Uiso 0.363(5) 1 calc R U P B 2
C24A C 0.3213(10) 0.5747(11) 0.3608(6) 0.085(4) Uani 0.363(5) 1 d . . P B 2
H24C H 0.276264 0.494463 0.33729 0.101 Uiso 0.363(5) 1 calc R U P B 2
H24D H 0.376832 0.573619 0.393568 0.101 Uiso 0.363(5) 1 calc R U P B 2
C21A C 0.2550(10) 0.7245(10) 0.3634(5) 0.090(3) Uani 0.363(5) 1 d . U P B 2
H21C H 0.245843 0.788015 0.395697 0.108 Uiso 0.363(5) 1 calc R U P B 2
H21D H 0.193648 0.705316 0.3286 0.108 Uiso 0.363(5) 1 calc R U P B 2
C9A C -0.104(2) 0.709(2) 0.7314(10) 0.068(5) Uani 0.40(4) 1 d . . P C 2
H9A H -0.160831 0.736613 0.753593 0.081 Uiso 0.40(4) 1 calc R U P C 2
C10A C -0.045(3) 0.672(3) 0.7592(10) 0.073(5) Uani 0.40(4) 1 d . . P C 2
H10A H -0.05024 0.675712 0.801237 0.088 Uiso 0.40(4) 1 calc R U P C 2
C11A C 0.031(3) 0.623(3) 0.7240(8) 0.063(5) Uani 0.40(4) 1 d . . P C 2
H11A H 0.08163 0.591798 0.741729 0.076 Uiso 0.40(4) 1 calc R U P C 2
C12A C 0.0317(18) 0.6213(18) 0.6621(8) 0.040(3) Uani 0.40(4) 1 d . U P C 2
H12A H 0.07999 0.582319 0.639416 0.047 Uiso 0.40(4) 1 calc R U P C 2
C40A C 0.300(2) 0.495(3) 0.8839(11) 0.052(3) Uani 0.2076(10) 1 d . U P A 2
H40A H 0.295572 0.533171 0.924857 0.062 Uiso 0.2076(10) 1 calc R U P A 2
C41A C 0.1977(15) 0.4643(14) 0.8410(9) 0.058(3) Uani 0.2076(10) 1 d . U P A 2
H41A H 0.126437 0.477808 0.855371 0.069 Uiso 0.2076(10) 1 calc R U P A 2
C42A C 0.195(3) 0.418(3) 0.7819(13) 0.053(4) Uani 0.2076(10) 1 d . U P A 2
H42A H 0.127782 0.400525 0.752964 0.064 Uiso 0.2076(10) 1 calc R U P A 2
C43A C 0.320(2) 0.393(3) 0.7651(9) 0.051(3) Uani 0.2076(10) 1 d . U P A 2
H43A H 0.329057 0.359694 0.724076 0.061 Uiso 0.2076(10) 1 calc R U P A 2
C44A C 0.4094(11) 0.4185(10) 0.8075(6) 0.052(2) Uani 0.2076(10) 1 d . U P A 2
H44A H 0.479308 0.398961 0.796302 0.062 Uiso 0.2076(10) 1 calc R U P A 2
C39A C 0.4066(12) 0.4733(12) 0.8687(7) 0.053(3) Uani 0.2076(10) 1 d . U P A 2
C27A C 0.4764(10) 1.0502(10) 0.7199(6) 0.117(3) Uani 0.428(6) 1 d . U P D 2
H27C H 0.529686 1.075257 0.758483 0.14 Uiso 0.428(6) 1 calc R U P D 2
H27D H 0.521893 1.026942 0.685615 0.14 Uiso 0.428(6) 1 calc R U P D 2
O1A O 0.2396(10) 0.6281(9) 0.3854(5) 0.068(3) Uani 0.363(5) 1 d . . P B 2
Na4A Na 0.4426(12) 0.6764(14) 0.8508(7) 0.079(4) Uani 0.2076(10) 1 d . . P A 2
C56A C 0.888(3) 0.783(2) 1.1270(14) 0.070(9) Uani 0.2076(10) 1 d . . P A 2
H56C H 0.913462 0.715294 1.118255 0.084 Uiso 0.2076(10) 1 calc R U P A 2
H56D H 0.846596 0.788262 1.164891 0.084 Uiso 0.2076(10) 1 calc R U P A 2
C34A C 0.720(4) 0.711(3) 0.8761(19) 0.059(7) Uani 0.2076(10) 1 d . . P A 2
H34A H 0.745014 0.653489 0.85019 0.071 Uiso 0.2076(10) 1 calc R U P A 2
C33A C 0.628(2) 0.6891(18) 0.9182(9) 0.039(5) Uani 0.2076(10) 1 d . U P A 2
C38A C 0.5889(18) 0.768(2) 0.9526(7) 0.050(5) Uani 0.2076(10) 1 d . . P A 2
H38A H 0.530015 0.744805 0.979814 0.06 Uiso 0.2076(10) 1 calc R U P A 2
C37A C 0.631(2) 0.886(3) 0.9508(9) 0.077(9) Uani 0.2076(10) 1 d . . P A 2
H37A H 0.600484 0.941079 0.974485 0.092 Uiso 0.2076(10) 1 calc R U P A 2
C36A C 0.723(3) 0.914(2) 0.9100(12) 0.073(6) Uani 0.2076(10) 1 d . U P A 2
H36A H 0.754466 0.989177 0.903763 0.087 Uiso 0.2076(10) 1 calc R U P A 2
C35A C 0.766(3) 0.826(2) 0.8794(12) 0.060(6) Uani 0.2076(10) 1 d . U P A 2
H35A H 0.836459 0.850201 0.858409 0.072 Uiso 0.2076(10) 1 calc R U P A 2
C51A C 0.120(2) 0.579(2) 1.0919(13) 0.073(7) Uani 0.2076(10) 1 d . . P A 2
H51C H 0.031237 0.536055 1.090579 0.088 Uiso 0.2076(10) 1 calc R U P A 2
H51D H 0.135385 0.597957 1.05246 0.088 Uiso 0.2076(10) 1 calc R U P A 2
C61A C 0.339(3) 0.917(2) 0.9175(13) 0.123(9) Uani 0.2076(10) 1 d . U P A 2
H61C H 0.327363 0.9276 0.961335 0.148 Uiso 0.2076(10) 1 calc R U P A 2
H61D H 0.423342 0.964671 0.913738 0.148 Uiso 0.2076(10) 1 calc R U P A 2
C63A C 0.128(3) 0.876(3) 0.9022(11) 0.075(7) Uani 0.2076(10) 1 d . U P A 2
H63D H 0.060786 0.843124 0.868942 0.09 Uiso 0.2076(10) 1 calc R U P A 2
H63C H 0.099936 0.913014 0.939747 0.09 Uiso 0.2076(10) 1 calc R U P A 2
O6A O 0.317(2) 0.7751(18) 0.8850(11) 0.085(5) Uani 0.2076(10) 1 d . . 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 Na1 2.7879(8) 2_566 ?
Ni1 Na1 2.9197(7) . ?
Ni1 Na2 2.9371(9) . ?
Ni1 C1 1.9626(19) . ?
Ni1 C14 1.9600(19) . ?
Ni1 C13 1.9635(19) . ?
Ni1 C7 1.9594(19) . ?
Ni2 Na3 2.8252(9) 2_667 ?
Ni2 Na3 2.7998(8) . ?
Ni2 Na4 3.065(3) . ?
Ni2 C39 1.956(5) . ?
Ni2 C46 1.974(4) . ?
Ni2 C33 1.959(4) . ?
Ni2 C45 1.958(3) . ?
Na1 Na1 3.7356(14) 2_566 ?
Na1 C1 2.7048(19) . ?
Na1 C14 2.794(2) . ?
Na1 O1 2.323(5) . ?
Na1 C13 2.941(2) 2_566 ?
Na1 C7 2.888(2) 2_566 ?
Na1 C2 3.004(2) . ?
Na1 C12A 2.95(2) 2_566 ?
Na1 O1A 2.202(11) . ?
Na3 O4 2.2841(16) . ?
Na3 Ni2A 2.7258(19) . ?
Na3 Ni2A 2.924(2) 2_667 ?
Na3 C39 2.771(7) 2_667 ?
Na3 C46 2.746(4) . ?
Na3 C33 2.802(4) . ?
Na3 C45 2.789(3) 2_667 ?
Na3 C45A 2.787(11) 2_667 ?
Na3 C46A 2.745(18) . ?
Na3 C39A 2.760(16) 2_667 ?
Na4 O5 2.300(3) . ?
Na4 O6 2.285(4) . ?
Na4 C39 2.547(8) . ?
Na4 C34 3.044(7) . ?
Na4 C40 2.808(4) . ?
Na4 C44 2.909(5) . ?
Na4 C33 2.567(5) . ?
Na4 C38 2.840(6) . ?
Na2 O2 2.251(2) . ?
Na2 O3 2.302(2) . ?
Na2 C1 2.6033(18) . ?
Na2 C7 2.545(2) . ?
Na2 C6 2.774(2) . ?
Na2 C8 2.726(3) . ?
Na2 C12 3.117(13) . ?
O4 C56 1.430(8) . ?
O4 C53 1.432(3) . ?
O4 C56A 1.50(3) . ?
O5 C57 1.443(3) . ?
O5 C60 1.417(3) . ?
O5 Na4A 2.230(16) . ?
O6 C64 1.399(6) . ?
O6 C61 1.393(7) . ?
O2 C25 1.424(3) . ?
O2 C28 1.403(4) . ?
O3 C32 1.428(3) . ?
O3 C29 1.427(4) . ?
C1 C2 1.420(3) . ?
C1 C6 1.422(3) . ?
C14 H14 1 . ?
C14 C13 1.447(3) . ?
C14 C15 1.519(3) . ?
O1 C21 1.410(7) . ?
O1 C24 1.438(6) . ?
C13 H13 1 . ?
C13 C20 1.524(3) . ?
C7 C8 1.426(3) . ?
C7 C12 1.491(15) . ?
C7 C12A 1.30(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 C19 1.554(3) . ?
C2 H2 0.95 . ?
C2 C3 1.394(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C19 C18 1.501(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C15 C16 1.551(3) . ?
Ni2A C45A 1.941(15) 2_667 ?
Ni2A C46A 1.98(2) 2_667 ?
Ni2A C39A 1.999(14) . ?
Ni2A Na4A 3.403(14) . ?
Ni2A C33A 1.98(2) . ?
C39 C40 1.421(5) . ?
C39 C44 1.421(6) . ?
C6 H6 0.95 . ?
C6 C5 1.390(3) . ?
C18 H18 0.95 . ?
C18 C17 1.322(3) . ?
C43 H43 0.95 . ?
C43 C42 1.334(10) . ?
C43 C44 1.401(6) . ?
C17 H17 0.95 . ?
C17 C16 1.500(3) . ?
C8 H8A 1 . ?
C8 H8B 1 . ?
C8 C9 1.365(14) . ?
C8 C9A 1.45(2) . ?
C42 H42 0.95 . ?
C42 C41 1.419(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C5 H5 0.95 . ?
C5 C4 1.378(4) . ?
C3 H3 0.95 . ?
C3 C4 1.378(3) . ?
C12 H12 0.95 . ?
C12 C11 1.391(17) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C56 C55 1.497(8) . ?
C4 H4 0.95 . ?
C34 H34 0.95 . ?
C34 C35 1.391(12) . ?
C34 C33 1.437(7) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25 H25C 0.99 . ?
C25 H25D 0.99 . ?
C25 C26 1.449(5) . ?
C25 C26A 1.480(8) . ?
C40 H40 0.95 . ?
C40 C41 1.395(4) . ?
C46 H46 1 . ?
C46 C45 1.444(5) . ?
C46 C47 1.522(5) . ?
C9 H9 0.95 . ?
C9 C10 1.46(2) . ?
C44 H44 0.95 . ?
C35 H35 0.95 . ?
C35 C36 1.380(10) . ?
C33 C38 1.430(6) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C57 C58 1.477(5) . ?
C45 H45 1 . ?
C45 C52 1.507(4) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 H53C 0.99 . ?
C53 H53D 0.99 . ?
C53 C54 1.489(4) . ?
C53 C54A 1.371(9) . ?
C41 H41 0.95 . ?
C38 H38 0.95 . ?
C38 C37 1.391(7) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 C48 1.558(5) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 C52 1.551(7) . ?
C51 C50 1.496(8) . ?
C11 H11 0.95 . ?
C11 C10 1.355(18) . ?
C10 H10 0.95 . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C60 H60D 0.99 . ?
C60 H60C 0.99 . ?
C60 C59 1.472(5) . ?
C60 C59A 1.467(10) . ?
C60 Na4A 3.130(16) . ?
C37 H37 0.95 . ?
C37 C36 1.374(9) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C48 C49 1.489(6) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C64 H64B 0.99 . ?
C64 H64A 0.99 . ?
C64 H64C 0.99 . ?
C64 H64D 0.99 . ?
C64 C63 1.502(9) . ?
C64 C63A 1.61(3) . ?
C64 O6A 1.72(2) . ?
C50 H50 0.95 . ?
C50 C49 1.311(5) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 H32C 0.99 . ?
C32 H32D 0.99 . ?
C32 C31 1.474(9) . ?
C32 C31A 1.445(8) . ?
C49 H49 0.95 . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C63 C62 1.510(8) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C55 C54 1.523(4) . ?
C36 H36 0.95 . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C62 H62C 0.99 . ?
C62 H62D 0.99 . ?
C62 C61 1.493(6) . ?
C62 C61A 1.63(3) . ?
C62 C63A 1.51(3) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 H29C 0.99 . ?
C29 H29D 0.99 . ?
C29 C30 1.715(15) . ?
C29 C30A 1.353(8) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C28 H28D 0.99 . ?
C28 H28C 0.99 . ?
C28 H28B 0.99 . ?
C28 H28A 0.99 . ?
C28 C27 1.457(7) . ?
C28 C27A 1.691(13) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C58 H58C 0.99 . ?
C58 H58D 0.99 . ?
C58 C59 1.631(7) . ?
C58 C59A 1.435(13) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C31 1.411(13) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C26 1.534(7) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 C22 1.562(8) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24 C23 1.509(8) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22 C23 1.467(9) . ?
C23A H23A 0.99 . ?
C23A H23B 0.99 . ?
C23A C22A 1.475(12) . ?
C23A C24A 1.532(13) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C45A H45A 1 . ?
C45A C52A 1.532(18) . ?
C45A C46A 1.45(2) . ?
C50A H50A 0.95 . ?
C50A C49A 1.26(2) . ?
C50A C51A 1.58(3) . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C47A C46A 1.50(2) . ?
C47A C48A 1.59(2) . ?
C52A H52C 0.99 . ?
C52A H52D 0.99 . ?
C52A C51A 1.53(3) . ?
C49A H49A 0.95 . ?
C49A C48A 1.48(2) . ?
C46A H46A 1 . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?
C55A H55C 0.99 . ?
C55A H55D 0.99 . ?
C55A C54A 1.522(12) . ?
C55A C56A 1.57(3) . ?
C54A H54C 0.99 . ?
C54A H54D 0.99 . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C26A C27A 1.446(14) . ?
C59A H59C 0.99 . ?
C59A H59D 0.99 . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C30A C31A 1.464(10) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C23 H23C 0.99 . ?
C23 H23D 0.99 . ?
C22A H22C 0.99 . ?
C22A H22D 0.99 . ?
C22A C21A 1.512(13) . ?
C24A H24C 0.99 . ?
C24A H24D 0.99 . ?
C24A O1A 1.397(12) . ?
C21A H21C 0.99 . ?
C21A H21D 0.99 . ?
C21A O1A 1.398(14) . ?
C9A H9A 0.95 . ?
C9A C10A 1.20(3) . ?
C10A H10A 0.95 . ?
C10A C11A 1.41(2) . ?
C11A H11A 0.95 . ?
C11A C12A 1.40(2) . ?
C12A H12A 0.95 . ?
C40A H40A 0.95 . ?
C40A C41A 1.42(3) . ?
C40A C39A 1.40(3) . ?
C40A Na4A 2.64(4) . ?
C41A H41A 0.95 . ?
C41A C42A 1.33(3) . ?
C42A H42A 0.95 . ?
C42A C43A 1.63(4) . ?
C43A H43A 0.95 . ?
C43A C44A 1.31(3) . ?
C44A H44A 0.95 . ?
C44A C39A 1.406(17) . ?
C44A Na4A 3.09(2) . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?
Na4A C33A 2.58(3) . ?
Na4A C38A 2.63(2) . ?
Na4A O6A 2.265(19) . ?
C56A H56C 0.99 . ?
C56A H56D 0.99 . ?
C34A H34A 0.95 . ?
C34A C33A 1.45(5) . ?
C34A C35A 1.37(4) . ?
C33A C38A 1.33(3) . ?
C38A H38A 0.95 . ?
C38A C37A 1.43(3) . ?
C37A H37A 0.95 . ?
C37A C36A 1.44(3) . ?
C36A H36A 0.95 . ?
C36A C35A 1.42(3) . ?
C35A H35A 0.95 . ?
C51A H51C 0.99 . ?
C51A H51D 0.99 . ?
C61A H61C 0.99 . ?
C61A H61D 0.99 . ?
C61A O6A 1.71(3) . ?
C63A H63D 0.99 . ?
C63A H63C 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
Na1 Ni1 Na1 81.73(2) 2_566 . ?
Na1 Ni1 Na2 129.31(3) 2_566 . ?
Na1 Ni1 Na2 124.15(3) . . ?
C1 Ni1 Na1 122.97(6) . 2_566 ?
C1 Ni1 Na1 63.80(5) . . ?
C1 Ni1 Na2 60.36(5) . . ?
C1 Ni1 C13 151.31(8) . . ?
C14 Ni1 Na1 95.49(6) . 2_566 ?
C14 Ni1 Na1 66.54(6) . . ?
C14 Ni1 Na2 133.58(6) . . ?
C14 Ni1 C1 108.71(8) . . ?
C14 Ni1 C13 43.28(8) . . ?
C13 Ni1 Na1 74.22(6) . 2_566 ?
C13 Ni1 Na1 100.42(5) . . ?
C13 Ni1 Na2 129.67(6) . . ?
C7 Ni1 Na1 135.95(6) . . ?
C7 Ni1 Na1 72.57(6) . 2_566 ?
C7 Ni1 Na2 58.65(6) . . ?
C7 Ni1 C1 101.46(8) . . ?
C7 Ni1 C14 149.17(8) . . ?
C7 Ni1 C13 105.96(8) . . ?
Na3 Ni2 Na3 83.88(2) . 2_667 ?
Na3 Ni2 Na4 121.76(7) 2_667 . ?
Na3 Ni2 Na4 125.31(6) . . ?
C39 Ni2 Na3 68.0(2) . 2_667 ?
C39 Ni2 Na3 135.03(14) . . ?
C39 Ni2 Na4 55.9(2) . . ?
C39 Ni2 C46 148.37(19) . . ?
C39 Ni2 C33 100.2(2) . . ?
C39 Ni2 C45 106.4(2) . . ?
C46 Ni2 Na3 67.69(11) . . ?
C46 Ni2 Na3 99.41(10) . 2_667 ?
C46 Ni2 Na4 136.63(12) . . ?
C33 Ni2 Na3 127.85(17) . 2_667 ?
C33 Ni2 Na3 69.59(12) . . ?
C33 Ni2 Na4 56.42(13) . . ?
C33 Ni2 C46 109.80(18) . . ?
C45 Ni2 Na3 68.59(8) . 2_667 ?
C45 Ni2 Na3 94.08(9) . . ?
C45 Ni2 Na4 138.80(10) . . ?
C45 Ni2 C46 43.11(13) . . ?
C45 Ni2 C33 152.91(17) . . ?
Ni1 Na1 Ni1 98.27(2) 2_566 . ?
Ni1 Na1 Na1 50.665(18) 2_566 2_566 ?
Ni1 Na1 Na1 47.607(16) . 2_566 ?
Ni1 Na1 C14 102.56(5) 2_566 . ?
Ni1 Na1 C13 39.97(4) 2_566 2_566 ?
Ni1 Na1 C13 104.90(4) . 2_566 ?
Ni1 Na1 C7 40.34(4) 2_566 2_566 ?
Ni1 Na1 C2 61.09(4) . . ?
Ni1 Na1 C2 109.46(5) 2_566 . ?
Ni1 Na1 C12A 123.7(3) . 2_566 ?
Ni1 Na1 C12A 61.2(4) 2_566 2_566 ?
C1 Na1 Ni1 40.62(4) . . ?
C1 Na1 Ni1 123.38(5) . 2_566 ?
C1 Na1 Na1 79.48(5) . 2_566 ?
C1 Na1 C14 70.83(6) . . ?
C1 Na1 C13 103.11(6) . 2_566 ?
C1 Na1 C7 163.68(6) . 2_566 ?
C1 Na1 C2 28.18(6) . . ?
C1 Na1 C12A 161.2(4) . 2_566 ?
C14 Na1 Ni1 40.05(4) . . ?
C14 Na1 Na1 64.15(4) . 2_566 ?
C14 Na1 C13 132.31(6) . 2_566 ?
C14 Na1 C7 108.11(6) . 2_566 ?
C14 Na1 C2 97.46(6) . . ?
C14 Na1 C12A 90.5(4) . 2_566 ?
O1 Na1 Ni1 128.49(13) . . ?
O1 Na1 Ni1 133.10(13) . 2_566 ?
O1 Na1 Na1 175.08(14) . 2_566 ?
O1 Na1 C1 98.62(13) . . ?
O1 Na1 C14 110.96(14) . . ?
O1 Na1 C13 116.68(14) . 2_566 ?
O1 Na1 C7 96.88(13) . 2_566 ?
O1 Na1 C2 97.91(12) . . ?
O1 Na1 C12A 86.1(4) . 2_566 ?
C13 Na1 Na1 68.23(4) 2_566 2_566 ?
C13 Na1 C2 78.43(6) 2_566 . ?
C13 Na1 C12A 90.7(4) 2_566 2_566 ?
C7 Na1 Ni1 128.80(4) 2_566 . ?
C7 Na1 Na1 85.46(4) 2_566 2_566 ?
C7 Na1 C13 65.00(6) 2_566 2_566 ?
C7 Na1 C2 143.39(6) 2_566 . ?
C7 Na1 C12A 25.7(4) 2_566 2_566 ?
C2 Na1 Na1 82.57(5) . 2_566 ?
C12A Na1 C2 169.1(4) 2_566 . ?
O1A Na1 Ni1 138.6(2) . . ?
O1A Na1 C1 102.5(3) . . ?
O1A Na1 C14 126.2(2) . . ?
O1A Na1 C2 94.4(3) . . ?
Ni2 Na3 Ni2 96.12(2) . 2_667 ?
Ni2 Na3 Ni2A 72.70(5) . 2_667 ?
Ni2 Na3 Ni2A 51.06(4) 2_667 2_667 ?
Ni2 Na3 C33 40.94(8) . . ?
O4 Na3 Ni2 129.34(5) . 2_667 ?
O4 Na3 Ni2 133.91(5) . . ?
O4 Na3 Ni2A 139.00(6) . 2_667 ?
O4 Na3 Ni2A 124.05(6) . . ?
O4 Na3 C39 96.61(12) . 2_667 ?
O4 Na3 C46 118.98(10) . . ?
O4 Na3 C33 98.42(10) . . ?
O4 Na3 C45 110.41(8) . 2_667 ?
O4 Na3 C45A 102.8(3) . 2_667 ?
O4 Na3 C46A 128.7(4) . . ?
O4 Na3 C39A 102.2(3) . 2_667 ?
Ni2A Na3 C46A 94.7(4) . . ?
Ni2A Na3 C39A 125.6(3) . 2_667 ?
C39 Na3 Ni2 40.91(12) 2_667 2_667 ?
C39 Na3 Ni2 127.46(11) 2_667 . ?
C39 Na3 Ni2A 57.06(11) 2_667 2_667 ?
C39 Na3 C33 163.21(16) 2_667 . ?
C39 Na3 C45 68.64(13) 2_667 2_667 ?
C39 Na3 C45A 86.2(4) 2_667 2_667 ?
C46 Na3 Ni2 103.08(8) . 2_667 ?
C46 Na3 Ni2 41.68(8) . . ?
C46 Na3 Ni2A 55.31(9) . 2_667 ?
C46 Na3 C39 107.93(12) . 2_667 ?
C46 Na3 C33 70.89(12) . . ?
C46 Na3 C45 130.43(11) . 2_667 ?
C46 Na3 C45A 133.0(3) . 2_667 ?
C46 Na3 C39A 85.2(3) . 2_667 ?
C33 Na3 Ni2 122.38(11) . 2_667 ?
C33 Na3 Ni2A 113.64(10) . 2_667 ?
C45 Na3 Ni2 40.81(7) 2_667 2_667 ?
C45 Na3 Ni2 99.09(7) 2_667 . ?
C45 Na3 Ni2A 89.89(8) 2_667 2_667 ?
C45 Na3 C33 98.94(13) 2_667 . ?
C46A Na3 C39A 73.2(5) . 2_667 ?
O5 Na4 Ni2 160.92(10) . . ?
O5 Na4 C39 134.2(2) . . ?
O5 Na4 C34 103.28(16) . . ?
O5 Na4 C40 126.47(17) . . ?
O5 Na4 C44 106.67(14) . . ?
O5 Na4 C33 127.41(16) . . ?
O5 Na4 C38 115.64(18) . . ?
O6 Na4 Ni2 101.24(15) . . ?
O6 Na4 O5 97.35(17) . . ?
O6 Na4 C39 112.8(2) . . ?
O6 Na4 C34 137.4(2) . . ?
O6 Na4 C40 88.23(17) . . ?
O6 Na4 C44 136.8(2) . . ?
O6 Na4 C33 113.0(2) . . ?
O6 Na4 C38 90.1(2) . . ?
C39 Na4 Ni2 39.46(11) . . ?
C39 Na4 C34 77.58(18) . . ?
C39 Na4 C40 30.28(11) . . ?
C39 Na4 C44 29.24(13) . . ?
C39 Na4 C33 71.96(15) . . ?
C39 Na4 C38 98.63(18) . . ?
C34 Na4 Ni2 59.55(14) . . ?
C40 Na4 Ni2 58.90(9) . . ?
C40 Na4 C34 107.72(19) . . ?
C40 Na4 C44 48.67(11) . . ?
C40 Na4 C38 117.55(16) . . ?
C44 Na4 Ni2 61.64(10) . . ?
C44 Na4 C34 70.95(18) . . ?
C33 Na4 Ni2 39.49(10) . . ?
C33 Na4 C34 28.06(14) . . ?
C33 Na4 C40 97.51(15) . . ?
C33 Na4 C44 79.82(16) . . ?
C33 Na4 C38 30.14(13) . . ?
C38 Na4 Ni2 60.40(12) . . ?
C38 Na4 C34 47.41(19) . . ?
C38 Na4 C44 109.96(17) . . ?
Ni1 Na2 C12 60.7(2) . . ?
O2 Na2 Ni1 150.55(7) . . ?
O2 Na2 O3 96.69(8) . . ?
O2 Na2 C1 118.11(8) . . ?
O2 Na2 C7 124.29(8) . . ?
O2 Na2 C6 109.66(8) . . ?
O2 Na2 C8 119.01(8) . . ?
O2 Na2 C12 97.5(3) . . ?
O3 Na2 Ni1 112.75(7) . . ?
O3 Na2 C1 129.92(8) . . ?
O3 Na2 C7 117.79(9) . . ?
O3 Na2 C6 106.80(8) . . ?
O3 Na2 C8 90.35(9) . . ?
O3 Na2 C12 138.0(3) . . ?
C1 Na2 Ni1 40.94(4) . . ?
C1 Na2 C6 30.45(6) . . ?
C1 Na2 C8 101.18(7) . . ?
C1 Na2 C12 75.0(2) . . ?
C7 Na2 Ni1 41.11(4) . . ?
C7 Na2 C1 72.27(6) . . ?
C7 Na2 C6 100.84(6) . . ?
C7 Na2 C8 31.15(7) . . ?
C7 Na2 C12 28.3(3) . . ?
C6 Na2 Ni1 62.86(5) . . ?
C6 Na2 C12 105.1(2) . . ?
C8 Na2 Ni1 63.08(5) . . ?
C8 Na2 C6 125.81(7) . . ?
C8 Na2 C12 48.5(3) . . ?
C56 O4 Na3 126.0(3) . . ?
C56 O4 C53 107.5(3) . . ?
C53 O4 Na3 119.95(14) . . ?
C53 O4 C56A 102.4(13) . . ?
C56A O4 Na3 118.8(11) . . ?
C57 O5 Na4 120.55(17) . . ?
C57 O5 Na4A 122.2(5) . . ?
C60 O5 Na4 125.38(17) . . ?
C60 O5 C57 107.57(19) . . ?
C60 O5 Na4A 116.5(4) . . ?
C64 O6 Na4 130.5(3) . . ?
C61 O6 Na4 115.6(4) . . ?
C61 O6 C64 112.1(3) . . ?
C25 O2 Na2 125.76(17) . . ?
C28 O2 Na2 116.49(16) . . ?
C28 O2 C25 109.2(2) . . ?
C32 O3 Na2 122.66(18) . . ?
C29 O3 Na2 123.05(19) . . ?
C29 O3 C32 108.5(3) . . ?
Ni1 C1 Na1 75.58(6) . . ?
Ni1 C1 Na2 78.70(6) . . ?
Na2 C1 Na1 154.27(8) . . ?
C2 C1 Ni1 125.05(14) . . ?
C2 C1 Na1 87.72(11) . . ?
C2 C1 Na2 106.73(12) . . ?
C2 C1 C6 112.05(18) . . ?
C6 C1 Ni1 122.71(15) . . ?
C6 C1 Na1 113.32(13) . . ?
C6 C1 Na2 81.43(11) . . ?
Ni1 C14 H14 113.5 . . ?
C13 C14 Ni1 68.49(10) . . ?
C13 C14 H14 113.5 . . ?
C13 C14 C15 124.67(16) . . ?
C15 C14 Ni1 115.41(13) . . ?
C15 C14 H14 113.5 . . ?
C21 O1 Na1 114.5(3) . . ?
C21 O1 C24 105.8(4) . . ?
C24 O1 Na1 127.2(3) . . ?
Ni1 C13 H13 113.3 . . ?
C14 C13 Ni1 68.23(11) . . ?
C14 C13 H13 113.3 . . ?
C14 C13 C20 123.82(17) . . ?
C20 C13 Ni1 117.49(13) . . ?
C20 C13 H13 113.3 . . ?
Ni1 C7 Na1 67.09(5) . 2_566 ?
Ni1 C7 Na2 80.24(7) . . ?
Na2 C7 Na1 144.42(8) . 2_566 ?
C8 C7 Ni1 121.66(16) . . ?
C8 C7 Na1 127.34(14) . 2_566 ?
C8 C7 Na2 81.42(13) . . ?
C8 C7 C12 112.4(5) . . ?
C12 C7 Ni1 124.7(5) . . ?
C12 C7 Na1 90.0(5) . 2_566 ?
C12 C7 Na2 97.7(5) . . ?
C12A C7 Ni1 126.4(7) . . ?
C12A C7 Na2 111.2(9) . . ?
C12A C7 C8 111.9(7) . . ?
C13 C20 H20A 108.6 . . ?
C13 C20 H20B 108.6 . . ?
C13 C20 C19 114.67(16) . . ?
H20A C20 H20B 107.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
Na1 C2 H2 83.3 . . ?
C1 C2 Na1 64.10(10) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 Na1 123.06(15) . . ?
C3 C2 C1 124.3(2) . . ?
C3 C2 H2 117.9 . . ?
C20 C19 H19A 109 . . ?
C20 C19 H19B 109 . . ?
H19A C19 H19B 107.8 . . ?
C18 C19 C20 112.78(18) . . ?
C18 C19 H19A 109 . . ?
C18 C19 H19B 109 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C14 C15 C16 116.03(18) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
Na3 Ni2A Na3 83.36(6) . 2_667 ?
Na3 Ni2A Na4A 109.8(3) . . ?
Na3 Ni2A Na4A 105.5(3) 2_667 . ?
C45A Ni2A Na3 71.1(3) 2_667 . ?
C45A Ni2A C39A 150.9(6) 2_667 . ?
C45A Ni2A Na4A 151.3(5) 2_667 . ?
C45A Ni2A C33A 106.4(8) 2_667 . ?
C46A Ni2A Na3 86.7(6) 2_667 . ?
C46A Ni2A C39A 111.1(7) 2_667 . ?
C46A Ni2A Na4A 160.4(7) 2_667 . ?
C46A Ni2A C33A 149.4(9) 2_667 . ?
C39A Ni2A Na3 129.4(5) . . ?
C39A Ni2A Na4A 50.3(5) . . ?
C33A Ni2A Na3 76.9(6) . . ?
C33A Ni2A C39A 99.2(8) . . ?
C33A Ni2A Na4A 49.0(8) . . ?
Ni2 C39 Na3 71.04(17) . 2_667 ?
Ni2 C39 Na4 84.7(3) . . ?
Na4 C39 Na3 150.80(19) . 2_667 ?
C40 C39 Ni2 117.2(3) . . ?
C40 C39 Na3 120.1(4) . 2_667 ?
C40 C39 Na4 85.0(3) . . ?
C40 C39 C44 112.1(4) . . ?
C44 C39 Ni2 129.6(3) . . ?
C44 C39 Na3 93.5(3) . 2_667 ?
C44 C39 Na4 89.6(3) . . ?
Na2 C6 H6 89.1 . . ?
C1 C6 Na2 68.12(10) . . ?
C1 C6 H6 118 . . ?
C5 C6 Na2 112.84(15) . . ?
C5 C6 C1 124.1(2) . . ?
C5 C6 H6 118 . . ?
C19 C18 H18 117 . . ?
C17 C18 C19 125.9(2) . . ?
C17 C18 H18 117 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C18 C17 H17 117.2 . . ?
C18 C17 C16 125.7(2) . . ?
C16 C17 H17 117.2 . . ?
Na2 C8 H8A 114.5 . . ?
Na2 C8 H8B 115.1 . . ?
C7 C8 Na2 67.43(12) . . ?
C7 C8 H8A 114.5 . . ?
C7 C8 H8B 115.1 . . ?
C7 C8 C9A 116.9(9) . . ?
C9 C8 Na2 107.4(5) . . ?
C9 C8 C7 127.3(6) . . ?
C9 C8 H8A 114.5 . . ?
C9A C8 Na2 118.9(11) . . ?
C9A C8 H8B 115.1 . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 118.9(5) . . ?
C41 C42 H42 120.5 . . ?
C15 C16 H16A 109 . . ?
C15 C16 H16B 109 . . ?
C17 C16 C15 113.01(17) . . ?
C17 C16 H16A 109 . . ?
C17 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
Na2 C12 H12 108.4 . . ?
C7 C12 Na2 54.0(4) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 Na2 106.2(7) . . ?
C11 C12 C7 121.4(11) . . ?
C11 C12 H12 119.3 . . ?
O4 C56 H56A 110.5 . . ?
O4 C56 H56B 110.5 . . ?
O4 C56 C55 105.9(4) . . ?
H56A C56 H56B 108.7 . . ?
C55 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C35 C34 H34 118.5 . . ?
C35 C34 C33 123.0(7) . . ?
C33 C34 H34 118.5 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 H25C 110.3 . . ?
O2 C25 H25D 110.3 . . ?
O2 C25 C26 105.5(3) . . ?
O2 C25 C26A 107.0(4) . . ?
H25A C25 H25B 108.8 . . ?
H25C C25 H25D 108.6 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C26A C25 H25C 110.3 . . ?
C26A C25 H25D 110.3 . . ?
Na4 C40 H40 105.2 . . ?
C39 C40 Na4 64.7(3) . . ?
C39 C40 H40 117.6 . . ?
C41 C40 Na4 100.6(2) . . ?
C41 C40 C39 124.8(3) . . ?
C41 C40 H40 117.6 . . ?
Ni2 C46 H46 114.9 . . ?
C45 C46 Ni2 67.86(18) . . ?
C45 C46 H46 114.9 . . ?
C45 C46 C47 121.7(3) . . ?
C47 C46 Ni2 114.0(2) . . ?
C47 C46 H46 114.9 . . ?
C8 C9 H9 122 . . ?
C8 C9 C10 116.0(10) . . ?
C10 C9 H9 122 . . ?
Na4 C44 H44 108.4 . . ?
C39 C44 Na4 61.1(3) . . ?
C39 C44 H44 118.2 . . ?
C43 C44 Na4 100.6(4) . . ?
C43 C44 C39 123.6(4) . . ?
C43 C44 H44 118.2 . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(7) . . ?
C36 C35 H35 118.7 . . ?
Ni2 C33 Na3 69.46(13) . . ?
Ni2 C33 Na4 84.10(15) . . ?
Na4 C33 Na3 152.07(19) . . ?
C34 C33 Ni2 125.9(5) . . ?
C34 C33 Na3 93.6(3) . . ?
C34 C33 Na4 94.8(3) . . ?
C38 C33 Ni2 122.1(4) . . ?
C38 C33 Na3 115.7(3) . . ?
C38 C33 Na4 85.6(3) . . ?
C38 C33 C34 111.7(5) . . ?
O5 C57 H57A 110.6 . . ?
O5 C57 H57B 110.6 . . ?
O5 C57 C58 105.6(2) . . ?
H57A C57 H57B 108.8 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
Ni2 C45 H45 112.1 . . ?
C46 C45 Ni2 69.03(19) . . ?
C46 C45 H45 112.1 . . ?
C46 C45 C52 122.8(3) . . ?
C52 C45 Ni2 122.2(2) . . ?
C52 C45 H45 112.1 . . ?
O4 C53 H53A 111.2 . . ?
O4 C53 H53B 111.2 . . ?
O4 C53 H53C 108.5 . . ?
O4 C53 H53D 108.5 . . ?
O4 C53 C54 102.9(2) . . ?
H53A C53 H53B 109.1 . . ?
H53C C53 H53D 107.5 . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
C54A C53 O4 115.2(4) . . ?
C54A C53 H53C 108.5 . . ?
C54A C53 H53D 108.5 . . ?
C42 C41 H41 120.6 . . ?
C40 C41 C42 118.8(4) . . ?
C40 C41 H41 120.6 . . ?
Na4 C38 H38 99.8 . . ?
C33 C38 Na4 64.3(3) . . ?
C33 C38 H38 118 . . ?
C37 C38 Na4 105.9(4) . . ?
C37 C38 C33 124.1(7) . . ?
C37 C38 H38 118 . . ?
C46 C47 H47A 108.1 . . ?
C46 C47 H47B 108.1 . . ?
C46 C47 C48 116.8(3) . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 H47A 108.1 . . ?
C48 C47 H47B 108.1 . . ?
H51A C51 H51B 107.2 . . ?
C52 C51 H51A 108 . . ?
C52 C51 H51B 108 . . ?
C50 C51 H51A 108 . . ?
C50 C51 H51B 108 . . ?
C50 C51 C52 117.2(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(12) . . ?
C10 C11 H11 119.3 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(12) . . ?
C11 C10 H10 119.4 . . ?
O5 C60 H60A 109.4 . . ?
O5 C60 H60B 109.4 . . ?
O5 C60 H60D 112.5 . . ?
O5 C60 H60C 112.5 . . ?
O5 C60 C59 111.2(3) . . ?
O5 C60 C59A 96.4(5) . . ?
O5 C60 Na4A 39.6(3) . . ?
H60A C60 H60B 108 . . ?
H60D C60 H60C 110 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C59A C60 H60D 112.5 . . ?
C59A C60 H60C 112.5 . . ?
C59A C60 Na4A 101.2(6) . . ?
Na4A C60 H60D 74.5 . . ?
Na4A C60 H60C 139.7 . . ?
C38 C37 H37 119 . . ?
C36 C37 C38 121.9(6) . . ?
C36 C37 H37 119 . . ?
C47 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
H48A C48 H48B 107.3 . . ?
C49 C48 C47 116.5(4) . . ?
C49 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
C45 C52 C51 112.6(4) . . ?
C45 C52 H52A 109.1 . . ?
C45 C52 H52B 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O6 C64 H64B 110.7 . . ?
O6 C64 H64A 110.7 . . ?
O6 C64 C63 105.2(4) . . ?
H64B C64 H64A 108.8 . . ?
H64C C64 H64D 106.8 . . ?
C63 C64 H64B 110.7 . . ?
C63 C64 H64A 110.7 . . ?
C63A C64 H64C 107.2 . . ?
C63A C64 H64D 107.2 . . ?
C63A C64 O6A 120.5(12) . . ?
O6A C64 H64C 107.2 . . ?
O6A C64 H64D 107.2 . . ?
C51 C50 H50 115.7 . . ?
C49 C50 C51 128.5(4) . . ?
C49 C50 H50 115.7 . . ?
O3 C32 H32A 110 . . ?
O3 C32 H32B 110 . . ?
O3 C32 H32C 110.8 . . ?
O3 C32 H32D 110.8 . . ?
O3 C32 C31 108.6(4) . . ?
O3 C32 C31A 104.6(4) . . ?
H32A C32 H32B 108.4 . . ?
H32C C32 H32D 108.9 . . ?
C31 C32 H32A 110 . . ?
C31 C32 H32B 110 . . ?
C31A C32 H32C 110.8 . . ?
C31A C32 H32D 110.8 . . ?
C48 C49 H49 116.9 . . ?
C50 C49 C48 126.2(3) . . ?
C50 C49 H49 116.9 . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C64 C63 C62 104.1(5) . . ?
H63A C63 H63B 108.9 . . ?
C62 C63 H63A 110.9 . . ?
C62 C63 H63B 110.9 . . ?
C56 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C56 C55 C54 104.6(4) . . ?
H55A C55 H55B 108.9 . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
C35 C36 H36 121.7 . . ?
C37 C36 C35 116.7(5) . . ?
C37 C36 H36 121.7 . . ?
C63 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
H62C C62 H62D 110.1 . . ?
C61 C62 C63 103.0(4) . . ?
C61 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C61A C62 H62C 112.6 . . ?
C61A C62 H62D 112.6 . . ?
C63A C62 H62C 112.6 . . ?
C63A C62 H62D 112.6 . . ?
C63A C62 C61A 95.9(15) . . ?
O6 C61 C62 102.4(4) . . ?
O6 C61 H61A 111.3 . . ?
O6 C61 H61B 111.3 . . ?
C62 C61 H61A 111.3 . . ?
C62 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
O3 C29 H29A 111.8 . . ?
O3 C29 H29B 111.8 . . ?
O3 C29 H29C 109.7 . . ?
O3 C29 H29D 109.7 . . ?
O3 C29 C30 99.9(4) . . ?
H29A C29 H29B 109.5 . . ?
H29C C29 H29D 108.2 . . ?
C30 C29 H29A 111.8 . . ?
C30 C29 H29B 111.8 . . ?
C30A C29 O3 109.9(4) . . ?
C30A C29 H29C 109.7 . . ?
C30A C29 H29D 109.7 . . ?
C53 C54 C55 104.7(3) . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
O2 C28 H28D 110.9 . . ?
O2 C28 H28C 110.9 . . ?
O2 C28 H28B 110.5 . . ?
O2 C28 H28A 110.5 . . ?
O2 C28 C27 106.1(3) . . ?
O2 C28 C27A 104.2(5) . . ?
H28D C28 H28C 108.9 . . ?
H28B C28 H28A 108.7 . . ?
C27 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27A C28 H28D 110.9 . . ?
C27A C28 H28C 110.9 . . ?
C57 C58 H58A 111.7 . . ?
C57 C58 H58B 111.7 . . ?
C57 C58 H58C 111.5 . . ?
C57 C58 H58D 111.5 . . ?
C57 C58 C59 100.2(3) . . ?
H58A C58 H58B 109.5 . . ?
H58C C58 H58D 109.3 . . ?
C59 C58 H58A 111.7 . . ?
C59 C58 H58B 111.7 . . ?
C59A C58 C57 101.4(5) . . ?
C59A C58 H58C 111.5 . . ?
C59A C58 H58D 111.5 . . ?
C29 C30 H30A 111 . . ?
C29 C30 H30B 111 . . ?
H30A C30 H30B 109 . . ?
C31 C30 C29 103.7(8) . . ?
C31 C30 H30A 111 . . ?
C31 C30 H30B 111 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C28 C27 C26 106.0(5) . . ?
H27A C27 H27B 108.7 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
O1 C21 H21A 111.6 . . ?
O1 C21 H21B 111.6 . . ?
O1 C21 C22 100.9(4) . . ?
H21A C21 H21B 109.4 . . ?
C22 C21 H21A 111.6 . . ?
C22 C21 H21B 111.6 . . ?
C60 C59 C58 98.2(4) . . ?
C60 C59 H59A 112.1 . . ?
C60 C59 H59B 112.1 . . ?
C58 C59 H59A 112.1 . . ?
C58 C59 H59B 112.1 . . ?
H59A C59 H59B 109.8 . . ?
C25 C26 C27 100.7(4) . . ?
C25 C26 H26A 111.6 . . ?
C25 C26 H26B 111.6 . . ?
C27 C26 H26A 111.6 . . ?
C27 C26 H26B 111.6 . . ?
H26A C26 H26B 109.4 . . ?
O1 C24 H24A 110.5 . . ?
O1 C24 H24B 110.5 . . ?
O1 C24 C23 106.1(4) . . ?
H24A C24 H24B 108.7 . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 C21 104.4(5) . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H23A C23A H23B 109.1 . . ?
C22A C23A H23A 111.2 . . ?
C22A C23A H23B 111.2 . . ?
C22A C23A C24A 102.8(7) . . ?
C24A C23A H23A 111.2 . . ?
C24A C23A H23B 111.2 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C30 C31 C32 109.0(8) . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
Ni2A C45A H45A 114.2 2_667 . ?
C52A C45A H45A 114.2 . . ?
C46A C45A H45A 114.2 . . ?
C46A C45A C52A 121.6(11) . . ?
C49A C50A H50A 117.6 . . ?
C49A C50A C51A 124.9(15) . . ?
C51A C50A H50A 117.6 . . ?
H47C C47A H47D 107.7 . . ?
C46A C47A H47C 108.9 . . ?
C46A C47A H47D 108.9 . . ?
C46A C47A C48A 113.5(14) . . ?
C48A C47A H47C 108.9 . . ?
C48A C47A H47D 108.9 . . ?
C45A C52A H52C 109.5 . . ?
C45A C52A H52D 109.5 . . ?
C45A C52A C51A 110.5(15) . . ?
H52C C52A H52D 108.1 . . ?
C51A C52A H52C 109.5 . . ?
C51A C52A H52D 109.5 . . ?
C50A C49A H49A 116.5 . . ?
C50A C49A C48A 127.0(16) . . ?
C48A C49A H49A 116.5 . . ?
Ni2A C46A H46A 111.9 2_667 . ?
C45A C46A C47A 127.5(13) . . ?
C45A C46A H46A 111.9 . . ?
C47A C46A H46A 111.9 . . ?
C47A C48A H48C 109.4 . . ?
C47A C48A H48D 109.4 . . ?
C49A C48A C47A 111.3(15) . . ?
C49A C48A H48C 109.4 . . ?
C49A C48A H48D 109.4 . . ?
H48C C48A H48D 108 . . ?
H55C C55A H55D 109.1 . . ?
C54A C55A H55C 111.2 . . ?
C54A C55A H55D 111.2 . . ?
C54A C55A C56A 102.7(13) . . ?
C56A C55A H55C 111.2 . . ?
C56A C55A H55D 111.2 . . ?
C53 C54A C55A 101.5(6) . . ?
C53 C54A H54C 111.5 . . ?
C53 C54A H54D 111.5 . . ?
C55A C54A H54C 111.5 . . ?
C55A C54A H54D 111.5 . . ?
H54C C54A H54D 109.3 . . ?
C25 C26A H26C 110.2 . . ?
C25 C26A H26D 110.2 . . ?
H26C C26A H26D 108.5 . . ?
C27A C26A C25 107.7(7) . . ?
C27A C26A H26C 110.2 . . ?
C27A C26A H26D 110.2 . . ?
C60 C59A H59C 110.1 . . ?
C60 C59A H59D 110.1 . . ?
C58 C59A C60 108.0(7) . . ?
C58 C59A H59C 110.1 . . ?
C58 C59A H59D 110.1 . . ?
H59C C59A H59D 108.4 . . ?
C29 C30A H30C 110.5 . . ?
C29 C30A H30D 110.5 . . ?
C29 C30A C31A 106.3(5) . . ?
H30C C30A H30D 108.7 . . ?
C31A C30A H30C 110.5 . . ?
C31A C30A H30D 110.5 . . ?
C32 C31A C30A 107.4(6) . . ?
C32 C31A H31C 110.2 . . ?
C32 C31A H31D 110.2 . . ?
C30A C31A H31C 110.2 . . ?
C30A C31A H31D 110.2 . . ?
H31C C31A H31D 108.5 . . ?
C24 C23 H23C 110.8 . . ?
C24 C23 H23D 110.8 . . ?
C22 C23 C24 104.7(4) . . ?
C22 C23 H23C 110.8 . . ?
C22 C23 H23D 110.8 . . ?
H23C C23 H23D 108.9 . . ?
C23A C22A H22C 111.6 . . ?
C23A C22A H22D 111.6 . . ?
C23A C22A C21A 101.0(7) . . ?
H22C C22A H22D 109.4 . . ?
C21A C22A H22C 111.6 . . ?
C21A C22A H22D 111.6 . . ?
C23A C24A H24C 110.4 . . ?
C23A C24A H24D 110.4 . . ?
H24C C24A H24D 108.6 . . ?
O1A C24A C23A 106.5(9) . . ?
O1A C24A H24C 110.4 . . ?
O1A C24A H24D 110.4 . . ?
C22A C21A H21C 110.5 . . ?
C22A C21A H21D 110.5 . . ?
H21C C21A H21D 108.7 . . ?
O1A C21A C22A 106.0(8) . . ?
O1A C21A H21C 110.5 . . ?
O1A C21A H21D 110.5 . . ?
C8 C9A H9A 115.1 . . ?
C10A C9A C8 129.8(19) . . ?
C10A C9A H9A 115.1 . . ?
C9A C10A H10A 123 . . ?
C9A C10A C11A 113.9(18) . . ?
C11A C10A H10A 123 . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A C10A 118.7(14) . . ?
C12A C11A H11A 120.6 . . ?
C7 C12A C11A 128.3(14) . . ?
C7 C12A H12A 115.9 . . ?
C11A C12A H12A 115.9 . . ?
Na3 C40A H40A 72.4 2_667 . ?
C41A C40A H40A 118.6 . . ?
C41A C40A Na4A 98.1(17) . . ?
C39A C40A H40A 118.6 . . ?
C39A C40A C41A 123(2) . . ?
C39A C40A Na4A 73.9(14) . . ?
Na4A C40A H40A 98.2 . . ?
C40A C41A H41A 117.8 . . ?
C42A C41A C40A 124(2) . . ?
C42A C41A H41A 117.8 . . ?
C41A C42A H42A 124.1 . . ?
C41A C42A C43A 112(2) . . ?
C43A C42A H42A 124.1 . . ?
C42A C43A H43A 119.6 . . ?
C44A C43A C42A 120.8(18) . . ?
C44A C43A H43A 119.6 . . ?
C43A C44A H44A 118.3 . . ?
C43A C44A C39A 123.3(15) . . ?
C43A C44A Na4A 95.2(14) . . ?
C39A C44A H44A 118.3 . . ?
C39A C44A Na4A 57.7(8) . . ?
Na4A C44A H44A 117.9 . . ?
C40A C39A Ni2A 130.8(14) . . ?
C40A C39A C44A 116.6(15) . . ?
C44A C39A Ni2A 112.1(9) . . ?
C28 C27A H27C 111.4 . . ?
C28 C27A H27D 111.4 . . ?
C26A C27A C28 102.0(7) . . ?
C26A C27A H27C 111.4 . . ?
C26A C27A H27D 111.4 . . ?
H27C C27A H27D 109.2 . . ?
C24A O1A Na1 125.6(7) . . ?
C24A O1A C21A 109.6(9) . . ?
C21A O1A Na1 124.7(6) . . ?
O5 Na4A Ni2A 137.5(5) . . ?
O5 Na4A C60 23.92(18) . . ?
O5 Na4A C40A 132.6(9) . . ?
O5 Na4A C44A 102.7(6) . . ?
O5 Na4A C39A 129.5(7) . . ?
O5 Na4A C33A 126.1(8) . . ?
O5 Na4A C38A 131.5(9) . . ?
O5 Na4A O6A 90.9(8) . . ?
C60 Na4A Ni2A 120.8(3) . . ?
C40A Na4A Ni2A 60.1(7) . . ?
C40A Na4A C60 149.3(8) . . ?
C40A Na4A C44A 48.4(7) . . ?
C44A Na4A Ni2A 51.7(3) . . ?
C44A Na4A C60 105.5(5) . . ?
C39A Na4A Ni2A 35.9(4) . . ?
C39A Na4A C60 130.6(6) . . ?
C39A Na4A C40A 30.8(7) . . ?
C39A Na4A C44A 26.9(4) . . ?
C39A Na4A C38A 88.2(8) . . ?
C33A Na4A Ni2A 35.4(5) . . ?
C33A Na4A C60 102.4(7) . . ?
C33A Na4A C40A 91.6(9) . . ?
C33A Na4A C44A 83.9(6) . . ?
C33A Na4A C39A 71.2(7) . . ?
C33A Na4A C38A 29.6(6) . . ?
C38A Na4A Ni2A 56.9(6) . . ?
C38A Na4A C60 110.0(7) . . ?
C38A Na4A C40A 95.7(9) . . ?
C38A Na4A C44A 108.5(8) . . ?
O6A Na4A Ni2A 131.5(9) . . ?
O6A Na4A C60 104.0(8) . . ?
O6A Na4A C40A 90.9(10) . . ?
O6A Na4A C44A 134.5(9) . . ?
O6A Na4A C39A 121.1(9) . . ?
O6A Na4A C33A 122.1(10) . . ?
O6A Na4A C38A 92.7(9) . . ?
O4 C56A C55A 96.7(16) . . ?
O4 C56A H56C 112.4 . . ?
O4 C56A H56D 112.4 . . ?
C55A C56A H56C 112.4 . . ?
C55A C56A H56D 112.4 . . ?
H56C C56A H56D 110 . . ?
C33A C34A H34A 125.1 . . ?
C35A C34A H34A 125.1 . . ?
C35A C34A C33A 110(3) . . ?
Ni2A C33A Na3 62.8(7) . . ?
Ni2A C33A Na4A 95.6(9) . . ?
Na4A C33A Na3 129.1(8) . . ?
C34A C33A Na3 131(2) . . ?
C34A C33A Ni2A 109.7(17) . . ?
C34A C33A Na4A 99(2) . . ?
C38A C33A Na3 79.7(14) . . ?
C38A C33A Ni2A 124.9(19) . . ?
C38A C33A Na4A 77.4(14) . . ?
C38A C33A C34A 125(2) . . ?
Na3 C38A H38A 60.9 . . ?
Na4A C38A Na3 124.5(10) . . ?
Na4A C38A H38A 98.2 . . ?
C33A C38A Na3 74.8(16) . . ?
C33A C38A Na4A 73.0(13) . . ?
C33A C38A H38A 118.3 . . ?
C33A C38A C37A 123.3(18) . . ?
C37A C38A Na3 136.4(13) . . ?
C37A C38A Na4A 99.0(13) . . ?
C37A C38A H38A 118.3 . . ?
C38A C37A H37A 122.7 . . ?
C38A C37A C36A 114.5(19) . . ?
C36A C37A H37A 122.7 . . ?
C37A C36A H36A 121.2 . . ?
C35A C36A C37A 118(3) . . ?
C35A C36A H36A 121.2 . . ?
C34A C35A C36A 129(4) . . ?
C34A C35A H35A 115.6 . . ?
C36A C35A H35A 115.6 . . ?
C50A C51A H51C 109.1 . . ?
C50A C51A H51D 109.1 . . ?
C52A C51A C50A 112.3(17) . . ?
C52A C51A H51C 109.1 . . ?
C52A C51A H51D 109.1 . . ?
H51C C51A H51D 107.9 . . ?
C62 C61A H61C 109.5 . . ?
C62 C61A H61D 109.5 . . ?
C62 C61A O6A 110.9(17) . . ?
H61C C61A H61D 108 . . ?
O6A C61A H61C 109.5 . . ?
O6A C61A H61D 109.5 . . ?
C64 C63A H63D 112 . . ?
C64 C63A H63C 112 . . ?
C62 C63A C64 99.0(15) . . ?
C62 C63A H63D 112 . . ?
C62 C63A H63C 112 . . ?
H63D C63A H63C 109.7 . . ?
C64 O6A Na4A 150.9(14) . . ?
C61A O6A C64 72.8(12) . . ?
C61A O6A Na4A 134.6(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C1 C2 Na1 70.60(12) . . . . ?
Ni1 C1 C2 C3 -175.65(17) . . . . ?
Ni1 C1 C6 Na2 70.59(12) . . . . ?
Ni1 C1 C6 C5 174.08(17) . . . . ?
Ni1 C14 C13 C20 109.32(18) . . . . ?
Ni1 C14 C15 C16 -151.42(14) . . . . ?
Ni1 C13 C20 C19 148.24(14) . . . . ?
Ni1 C7 C8 Na2 -72.87(13) . . . . ?
Ni1 C7 C8 C9 -168.0(8) . . . . ?
Ni1 C7 C8 C9A 175.1(12) . . . . ?
Ni1 C7 C12 Na2 83.4(4) . . . . ?
Ni1 C7 C12 C11 171.1(6) . . . . ?
Ni1 C7 C12A C11A -180.0(13) . . . . ?
Ni2 C39 C40 Na4 81.4(4) . . . . ?
Ni2 C39 C40 C41 166.8(3) . . . . ?
Ni2 C39 C44 Na4 -82.8(5) . . . . ?
Ni2 C39 C44 C43 -166.2(5) . . . . ?
Ni2 C46 C45 C52 -115.6(3) . . . . ?
Ni2 C46 C47 C48 131.2(3) . . . . ?
Ni2 C33 C38 Na4 -80.2(3) . . . . ?
Ni2 C33 C38 C37 -172.6(4) . . . . ?
Ni2 C45 C52 C51 -170.3(3) . . . . ?
Na1 C1 C2 C3 113.8(2) . . . . ?
Na1 C1 C6 Na2 157.99(11) . . . . ?
Na1 C1 C6 C5 -98.5(2) . . . . ?
Na1 O1 C21 C22 102.1(5) . . . . ?
Na1 O1 C24 C23 -104.2(5) . . . . ?
Na1 C7 C8 Na2 -156.85(16) 2_566 . . . ?
Na1 C7 C8 C9 108.0(8) 2_566 . . . ?
Na1 C7 C8 C9A 91.1(12) 2_566 . . . ?
Na1 C7 C12 Na2 145.16(11) 2_566 . . . ?
Na1 C7 C12 C11 -127.1(8) 2_566 . . . ?
Na1 C7 C12A C11A -128.8(15) 2_566 . . . ?
Na1 C2 C3 C4 81.2(3) . . . . ?
Na3 O4 C56 C55 121.1(3) . . . . ?
Na3 O4 C53 C54 -114.1(2) . . . . ?
Na3 O4 C53 C54A -159.0(5) . . . . ?
Na3 O4 C56A C55A 175.3(7) . . . . ?
Na3 C39 C40 Na4 164.3(4) 2_667 . . . ?
Na3 C39 C40 C41 -110.3(3) 2_667 . . . ?
Na3 C39 C44 Na4 -151.0(2) 2_667 . . . ?
Na3 C39 C44 C43 125.6(5) 2_667 . . . ?
Na3 C33 C38 Na4 -161.1(3) . . . . ?
Na3 C33 C38 C37 106.5(5) . . . . ?
Na3 C40A C41A C42A -93(3) 2_667 . . . ?
Na3 C40A C39A Ni2A -62.4(16) 2_667 . . . ?
Na3 C40A C39A C44A 126.7(14) 2_667 . . . ?
Na3 C33A C38A Na4A -134.2(7) . . . . ?
Na3 C33A C38A C37A 136.0(19) . . . . ?
Na3 C38A C37A C36A 101(2) . . . . ?
Na4 O5 C57 C58 -127.8(2) . . . . ?
Na4 O5 C60 C59 153.5(3) . . . . ?
Na4 O6 C64 C63 179.1(4) . . . . ?
Na4 O6 C61 C62 160.8(3) . . . . ?
Na4 C39 C40 C41 85.4(4) . . . . ?
Na4 C39 C44 C43 -83.4(5) . . . . ?
Na4 C40 C41 C42 68.0(5) . . . . ?
Na4 C33 C38 C37 -92.4(5) . . . . ?
Na4 C38 C37 C36 -70.7(6) . . . . ?
Na2 O2 C25 C26 -177.8(2) . . . . ?
Na2 O2 C25 C26A -114.2(4) . . . . ?
Na2 O2 C28 C27 162.6(4) . . . . ?
Na2 O2 C28 C27A 129.6(5) . . . . ?
Na2 O3 C32 C31 -122.6(5) . . . . ?
Na2 O3 C32 C31A -162.7(6) . . . . ?
Na2 O3 C29 C30 122.3(4) . . . . ?
Na2 O3 C29 C30A 151.1(4) . . . . ?
Na2 C1 C2 Na1 158.35(11) . . . . ?
Na2 C1 C2 C3 -87.9(2) . . . . ?
Na2 C1 C6 C5 103.5(2) . . . . ?
Na2 C7 C8 C9 -95.2(8) . . . . ?
Na2 C7 C8 C9A -112.0(12) . . . . ?
Na2 C7 C12 C11 87.7(8) . . . . ?
Na2 C7 C12A C11A 86.6(15) . . . . ?
Na2 C6 C5 C4 79.7(2) . . . . ?
Na2 C8 C9 C10 -78.6(9) . . . . ?
Na2 C8 C9A C10A -71(2) . . . . ?
Na2 C12 C11 C10 54.7(9) . . . . ?
O4 C56 C55 C54 8.6(5) . . . . ?
O4 C53 C54 C55 -32.1(3) . . . . ?
O4 C53 C54A C55A -4.8(8) . . . . ?
O5 C57 C58 C59 -39.3(4) . . . . ?
O5 C57 C58 C59A 3.6(6) . . . . ?
O5 C60 C59 C58 -25.1(4) . . . . ?
O5 C60 C59A C58 45.0(8) . . . . ?
O6 C64 C63 C62 8.7(5) . . . . ?
O2 C25 C26 C27 34.8(4) . . . . ?
O2 C25 C26A C27A -30.8(8) . . . . ?
O2 C28 C27 C26 9.7(6) . . . . ?
O2 C28 C27A C26A 1.5(9) . . . . ?
O3 C32 C31 C30 -14.3(8) . . . . ?
O3 C32 C31A C30A 16.5(9) . . . . ?
O3 C29 C30 C31 22.3(7) . . . . ?
O3 C29 C30A C31A 12.9(7) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C1 C6 C5 C4 1.4(4) . . . . ?
C14 C13 C20 C19 67.1(2) . . . . ?
C14 C15 C16 C17 100.9(2) . . . . ?
O1 C21 C22 C23 35.7(8) . . . . ?
O1 C24 C23 C22 -10.4(7) . . . . ?
C13 C14 C15 C16 -70.9(2) . . . . ?
C13 C20 C19 C18 -102.9(2) . . . . ?
C7 C8 C9 C10 -4.1(12) . . . . ?
C7 C8 C9A C10A 7(3) . . . . ?
C7 C12 C11 C10 -2.6(13) . . . . ?
C20 C19 C18 C17 75.9(3) . . . . ?
C2 C1 C6 Na2 -104.66(15) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C19 C18 C17 C16 -0.4(4) . . . . ?
C15 C14 C13 Ni1 -106.75(18) . . . . ?
C15 C14 C13 C20 2.6(3) . . . . ?
Ni2A C45A C52A C51A 153.4(12) 2_667 . . . ?
Ni2A C45A C46A C47A -110(2) 2_667 . . . ?
Ni2A C33A C38A Na3 46.1(16) . . . . ?
Ni2A C33A C38A Na4A -88.1(17) . . . . ?
Ni2A C33A C38A C37A -177.8(16) . . . . ?
C39 C40 C41 C42 1.6(7) . . . . ?
C6 C1 C2 Na1 -114.29(15) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C18 C17 C16 C15 -72.9(3) . . . . ?
C43 C42 C41 C40 0.4(11) . . . . ?
C8 C7 C12 Na2 -83.8(3) . . . . ?
C8 C7 C12 C11 3.8(10) . . . . ?
C8 C7 C12A C11A -2.5(16) . . . . ?
C8 C9 C10 C11 5.5(13) . . . . ?
C8 C9A C10A C11A -5(3) . . . . ?
C42 C43 C44 Na4 -61.6(8) . . . . ?
C42 C43 C44 C39 0.7(11) . . . . ?
C12 C7 C8 Na2 94.8(6) . . . . ?
C12 C7 C8 C9 -0.3(8) . . . . ?
C12 C11 C10 C9 -2.3(12) . . . . ?
C56 O4 C53 C54 39.1(3) . . . . ?
C56 C55 C54 C53 14.4(4) . . . . ?
C34 C35 C36 C37 1.5(10) . . . . ?
C34 C33 C38 Na4 93.4(4) . . . . ?
C34 C33 C38 C37 1.0(7) . . . . ?
C25 O2 C28 C27 12.7(5) . . . . ?
C25 O2 C28 C27A -20.3(6) . . . . ?
C25 C26A C27A C28 17.0(9) . . . . ?
C40 C39 C44 Na4 84.5(5) . . . . ?
C40 C39 C44 C43 1.1(8) . . . . ?
C46 C45 C52 C51 -85.8(4) . . . . ?
C46 C47 C48 C49 28.5(5) . . . . ?
C44 C39 C40 Na4 -87.6(5) . . . . ?
C44 C39 C40 C41 -2.2(7) . . . . ?
C44 C43 C42 C41 -1.4(13) . . . . ?
C35 C34 C33 Ni2 173.8(5) . . . . ?
C35 C34 C33 Na3 -119.0(6) . . . . ?
C35 C34 C33 Na4 87.6(6) . . . . ?
C35 C34 C33 C38 0.5(8) . . . . ?
C33 C34 C35 C36 -1.8(11) . . . . ?
C33 C38 C37 C36 -1.3(9) . . . . ?
C57 O5 C60 C59 2.0(4) . . . . ?
C57 O5 C60 C59A -41.6(6) . . . . ?
C57 O5 C60 Na4A -141.5(5) . . . . ?
C57 C58 C59 C60 38.2(4) . . . . ?
C57 C58 C59A C60 -30.7(9) . . . . ?
C45 C46 C47 C48 53.3(5) . . . . ?
C53 O4 C56 C55 -30.1(4) . . . . ?
C53 O4 C56A C55A 40.5(14) . . . . ?
C38 C37 C36 C35 0.0(9) . . . . ?
C47 C46 C45 Ni2 105.4(3) . . . . ?
C47 C46 C45 C52 -10.2(5) . . . . ?
C47 C48 C49 C50 -82.8(5) . . . . ?
C51 C50 C49 C48 -0.4(7) . . . . ?
C60 O5 C57 C58 25.3(3) . . . . ?
C52 C51 C50 C49 36.1(7) . . . . ?
C64 O6 C61 C62 -32.8(5) . . . . ?
C64 C63 C62 C61 -27.2(5) . . . . ?
C50 C51 C52 C45 46.5(5) . . . . ?
C32 O3 C29 C30 -31.5(4) . . . . ?
C32 O3 C29 C30A -2.6(5) . . . . ?
C63 C62 C61 O6 35.9(5) . . . . ?
C62 C61A O6A C64 -59.4(17) . . . . ?
C62 C61A O6A Na4A 132.5(19) . . . . ?
C61 O6 C64 C63 15.3(5) . . . . ?
C29 O3 C32 C31 31.2(5) . . . . ?
C29 O3 C32 C31A -8.9(7) . . . . ?
C29 C30 C31 C32 -5.1(8) . . . . ?
C29 C30A C31A C32 -18.5(9) . . . . ?
C28 O2 C25 C26 -31.4(4) . . . . ?
C28 O2 C25 C26A 32.2(5) . . . . ?
C28 C27 C26 C25 -27.4(6) . . . . ?
C21 O1 C24 C23 34.8(6) . . . . ?
C21 C22 C23 C24 -15.0(8) . . . . ?
C24 O1 C21 C22 -42.9(6) . . . . ?
C23A C22A C21A O1A 36.1(11) . . . . ?
C23A C24A O1A Na1 176.4(8) . . . . ?
C23A C24A O1A C21A -0.2(15) . . . . ?
C45A C52A C51A C50A -104.6(18) . . . . ?
C50A C49A C48A C47A -74(2) . . . . ?
C52A C45A C46A Ni2A 108.3(16) . . . 2_667 ?
C52A C45A C46A C47A -2(3) . . . . ?
C49A C50A C51A C52A 77(3) . . . . ?
C46A C45A C52A C51A 72(2) . . . . ?
C46A C47A C48A C49A 101.4(17) . . . . ?
C48A C47A C46A Ni2A -152.3(12) . . . 2_667 ?
C48A C47A C46A C45A -70(2) . . . . ?
C54A C55A C56A O4 -44.4(16) . . . . ?
C22A C23A C24A O1A 23.1(13) . . . . ?
C22A C21A O1A Na1 160.9(7) . . . . ?
C22A C21A O1A C24A -22.5(14) . . . . ?
C24A C23A C22A C21A -34.6(10) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
C10A C11A C12A C7 4(2) . . . . ?
C12A C7 C8 Na2 109.5(10) . . . . ?
C12A C7 C8 C9A -2.5(11) . . . . ?
C40A C41A C42A C43A 3(4) . . . . ?
C41A C40A C39A Ni2A 171.6(16) . . . . ?
C41A C40A C39A C44A 1(4) . . . . ?
C41A C42A C43A C44A 0(4) . . . . ?
C42A C43A C44A C39A -3(4) . . . . ?
C42A C43A C44A Na4A -58(3) . . . . ?
C43A C44A C39A Ni2A -169.6(18) . . . . ?
C43A C44A C39A C40A 3(3) . . . . ?
C39A C40A C41A C42A -4(4) . . . . ?
Na4A O5 C57 C58 -113.4(4) . . . . ?
Na4A O5 C60 C59A 99.9(7) . . . . ?
Na4A C60 C59A C58 84.9(8) . . . . ?
Na4A C40A C41A C42A 72(3) . . . . ?
Na4A C40A C39A Ni2A 82.2(17) . . . . ?
Na4A C40A C39A C44A -88.7(14) . . . . ?
Na4A C44A C39A Ni2A -96.3(8) . . . . ?
Na4A C44A C39A C40A 76.2(18) . . . . ?
Na4A C33A C38A Na3 134.2(7) . . . . ?
Na4A C33A C38A C37A -90(2) . . . . ?
Na4A C38A C37A C36A -78(2) . . . . ?
C56A O4 C53 C54A -24.8(11) . . . . ?
C56A C55A C54A C53 31.1(13) . . . . ?
C34A C33A C38A Na3 -134(3) . . . . ?
C34A C33A C38A Na4A 92(3) . . . . ?
C34A C33A C38A C37A 2(4) . . . . ?
C33A C34A C35A C36A -10(6) . . . . ?
C33A C38A C37A C36A -2(3) . . . . ?
C38A C37A C36A C35A -3(4) . . . . ?
C37A C36A C35A C34A 10(6) . . . . ?
C35A C34A C33A Na3 -106(3) . . . . ?
C35A C34A C33A Ni2A -177(3) . . . . ?
C35A C34A C33A Na4A 84(3) . . . . ?
C35A C34A C33A C38A 3(5) . . . . ?
C51A C50A C49A C48A 1(3) . . . . ?
C61A C62 C63A C64 -22.7(15) . . . . ?
C63A C64 O6A Na4A -153(3) . . . . ?
C63A C64 O6A C61A 44.1(18) . . . . ?
C63A C62 C61A O6A 63(2) . . . . ?
O6A C64 C63A C62 -16.4(19) . . . . ?


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


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

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

data_21EH115_AMB-502
_database_code_depnum_ccdc_archive 'CCDC 2127153'
loop_
_audit_author_name
_audit_author_address
'Dr Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_date             2021-05-10T17:48:57-00:00

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

_chemical_formula_moiety         'C80 H126 Na6 Ni2 O6'
_chemical_formula_sum            'C80 H126 Na6 Ni2 O6'
_chemical_formula_weight         1439.13

#----------------------------------------------------------------------------#
#                   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                   21.45144(13)
_cell_length_b                   17.82545(10)
_cell_length_c                   22.25202(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.7306(7)
_cell_angle_gamma                90
_cell_volume                     8009.21(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    72089
_cell_measurement_theta_min      3.296
_cell_measurement_theta_max      79.496

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.135
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             3104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0768
1 -1 0 0.1098
0 0 1 0.111
0 -1 0 0.1009
0 1 1 0.1205
1 1 0 0.0994
-1 -1 0 0.0431
-1 0 1 0.0779
1 0 -1 0.1045
1 1 1 0.1099
1 -1 -1 0.1067
-1 1 1 0.1042
-1 0 -1 0.0644
1 0 1 0.0958
14 1 -3 0.0963
11 4 3 0.0917
-13 -3 0 0.0377
-14 1 6 0.0642
-4 -3 -11 0.0606
3 -6 10 0.1012
-4 9 -7 0.0964
-1 3 -13 0.084
8 7 -11 0.0887
4 11 0 0.1038
12 4 -8 0.0932
-12 -6 6 0.0461
11 -4 4 0.0905
2 11 -6 0.0941

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
-0.9988 1.0004 -0.0005 -0.0969 0.034 -0.0523
0.9988 -1.0004 0.0005 0.0969 -0.034 0.0523
0 -0.0006 0.9996 0.0498 0.0032 -0.054
-0.001 -0.9998 0 0.0582 0.0317 0.0555
0.001 0.9993 0.9995 -0.0084 -0.0285 -0.1095
1.0009 0.9992 0.0004 -0.0194 -0.0973 -0.0587
-1.0009 -0.9992 -0.0004 0.0194 0.0973 0.0587
-0.9999 0 0.9991 0.011 0.0688 -0.0508
0.9999 0 -0.9991 -0.011 -0.0688 0.0508
1.0009 0.9987 1 0.0304 -0.0941 -0.1127
0.9988 -0.9999 -0.9991 0.0471 -0.0371 0.1063
-0.9988 0.9999 0.9991 -0.0471 0.0371 -0.1063
-0.9999 0.0012 -1 -0.0885 0.0625 0.0572
0.9999 -0.0012 1 0.0885 -0.0625 -0.0572
13.7758 0.8349 -3.0672 0.3318 -0.9404 0.0752
11.0085 4.3774 2.6961 0.3053 -0.8525 -0.4243
-12.7148 -2.8159 -0.0064 -0.3284 0.9237 0.1976
-13.854 0.9926 5.6263 -0.3138 0.8958 -0.3148
-4.0583 -3.388 -10.956 -0.5051 0.339 0.7937
2.8509 -5.7396 10.4766 0.966 0.0271 -0.2571
-4.0722 8.564 -6.812 -0.9953 -0.0247 -0.0939
-1.4206 2.5246 -12.6974 -0.834 -0.0264 0.5511
7.6644 6.5377 -11.0453 -0.6339 -0.7444 0.2097
3.6539 11.1236 -0.1493 -0.5137 -0.5918 -0.6212
12.2955 4.4823 -7.9237 -0.1796 -0.9737 0.1401
-11.9831 -5.5758 6.4642 0.1827 0.9832 -0.0015
10.68 -3.8799 3.7048 0.8236 -0.5669 -0.0194
2.3096 10.5641 -5.8835 -0.8186 -0.5039 -0.2757


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

_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.43875
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.847
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.449
_oxdiff_exptl_absorpt_empirical_full_min 0.602

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      100.01(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      0.0386938
_diffrn_orient_matrix_ub_12      -0.0582229
_diffrn_orient_matrix_ub_13      0.0497782
_diffrn_orient_matrix_ub_21      -0.0656476
_diffrn_orient_matrix_ub_22      -0.0315972
_diffrn_orient_matrix_ub_23      0.003143
_diffrn_orient_matrix_ub_31      -0.0032203
_diffrn_orient_matrix_ub_32      -0.0555127
_diffrn_orient_matrix_ub_33      -0.0540805
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_number            113505
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.307
_diffrn_reflns_theta_max         73.498
_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             8086
_reflns_number_gt                7681
_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    -94.00  -8.00   0.50    0.35    --  -23.00 -57.00 -67.00  172
  2  ω    -38.00  50.00   0.50    0.35    --  -23.00  57.00  74.00  176
  3  ω    -23.00  63.00   0.50    0.35    --   47.95 -57.00 -67.00  172
  4  ω     33.00 119.00   0.50    0.35    --   47.95  57.00  74.00  172
  5  ω     98.00 177.00   0.50    2.00    --  113.25  57.00  74.00  158
  6  ω    -95.00   0.00   0.50    0.35    --  -23.00 -77.00-180.00  190
  7  ω    -70.00 -12.00   0.50    0.35    --  -23.00 125.00 120.00  116
  8  ω    -95.00 -10.00   0.50    0.35    --  -23.00 -45.00 -30.00  170
  9  ω    -70.00 -12.00   0.50    0.35    --  -23.00 125.00  90.00  116
 10  ω     25.00 120.00   0.50    0.35    --   47.95  77.00  30.00  190
 11  ω    -26.00  23.00   0.50    0.35    --   47.95 -19.00-180.00   98
 12  ω     42.00 141.00   0.50    2.00    --  113.25 -88.00  52.49  198
 13  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00  90.00   52
 14  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00 -30.00  128
 15  ω     98.00 177.00   0.50    2.00    --  113.25  58.00  42.51  158
 16  ω     91.00 177.00   0.50    2.00    --  113.25  77.00-180.00  172
 17  ω     97.00 177.00   0.50    2.00    --  113.25  61.00 -90.00  160
 18  ω     42.00 105.00   0.50    2.00    --  113.25 -92.00-104.65  126
 19  ω    101.00 177.00   0.50    2.00    --  113.25  45.00  30.00  152
 20  ω     97.00 177.00   0.50    2.00    --  113.25  61.00   0.00  160
 21  ω     97.00 177.00   0.50    2.00    --  113.25  61.00 120.00  160
 22  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00-150.00  128
 23  ω    101.00 177.00   0.50    2.00    --  113.25  31.00  21.05  152
 24  ω    100.00 177.00   0.50    2.00    --  113.25  48.00 -34.62  154
 25  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00  60.00  120
 26  ω     97.00 177.00   0.50    2.00    --  113.25  61.00-150.00  160
 27  ω    101.00 177.00   0.50    2.00    --  113.25  45.00-180.00  152
 28  ω     97.00 177.00   0.50    2.00    --  113.25  61.00  30.00  160
 29  ω     91.00 177.00   0.50    2.00    --  113.25  77.00 -30.00  172
 30  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00 150.00  120
 31  ω     93.00 177.00   0.50    2.00    --  113.25  71.00-107.31  168
 32  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 120.00   52
 33  ω    101.00 177.00   0.50    2.00    --  113.25  30.00  30.00  152
 34  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00-150.00  120
 35  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 150.00   52
 36  ω    101.00 177.00   0.50    2.00    --  113.25  43.00  36.70  152
 37  ω     93.00 177.00   0.50    2.00    --  113.25  71.00 -76.17  168
 38  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 -60.00   52
 39  ω     96.00 177.00   0.50    2.00    --  113.25  64.00  47.77  162
 40  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00-120.00  128
 41  ω    100.00 177.00   0.50    2.00    --  113.25  15.00 -90.00  154
 42  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00  60.00   52
 43  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00   0.00  120
 44  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00 120.00  120
 45  ω    101.00 177.00   0.50    2.00    --  113.25  45.00  60.00  152
 46  ω    101.00 177.00   0.50    2.00    --  113.25  30.00  60.00  152
 47  ω    106.00 177.00   0.50    2.00    --  113.25 102.00 -54.24  142
 48  ω    -70.00 -12.00   0.50    0.35    --  -23.00 125.00 -60.00  116
 49  ω     25.00 120.00   0.50    0.35    --   47.95  77.00 -30.00  190
 50  ω     -1.00  81.00   0.50    0.35    --   47.95 -99.00 -60.00  164
 51  ω     25.00 120.00   0.50    0.35    --   47.95  77.00 120.00  190
 52  ω     25.00 120.00   0.50    0.35    --   47.95  77.00 -60.00  190
 53  ω     25.00 120.00   0.50    0.35    --   47.95  77.00 150.00  190
 54  ω     25.00 120.00   0.50    0.35    --   47.95  77.00  90.00  190
 55  ω     -1.00  81.00   0.50    0.35    --   47.95 -99.00 120.00  164
 56  ω     25.00 120.00   0.50    0.35    --   47.95  77.00-120.00  190
 57  ω     25.00 120.00   0.50    0.35    --   47.95  77.00   0.00  190
 58  ω     36.00 121.00   0.50    0.35    --   47.95  38.00 -30.00  170
 59  ω     25.00 120.00   0.50    0.35    --   47.95  77.00-150.00  190
 60  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 -90.00   52
 61  ω     95.00 177.00   0.50    2.00    --  113.25  67.00 131.85  164
;

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

_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+12.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8086
_refine_ls_number_parameters     524
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.053
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 C37-C36 \\sim C37A-C36A
 with sigma of 0.002
        3. Rigid bond restraints
 C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3A, C38A, C39A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
        4. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        5. Others
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C40A)=Sof(H40B)=Sof(H40C)=Sof(H40A)=
 Sof(O3A)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 1-FVAR(1)
 Sof(O3)=Sof(C38)=Sof(H38C)=Sof(H38D)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C39)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40)=Sof(H40D)=Sof(H40E)=FVAR(1)
 Sof(O2A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C37A)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(O2)=Sof(C34)=Sof(H34C)=Sof(H34D)=FVAR(2)
        6.a Ternary CH refined with riding coordinates:
 C14(H14), C13(H13), C29(H29), C22(H22), C28(H28), C25(H25), C26(H26)
        6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C20(H20A,H20B), C16(H16A,H16B), C30(H30A,H30B), C19(H19A,
 H19B), C27(H27A,H27B), C23(H23A,H23B), C32(H32A,H32B), C38A(H38A,H38B),
 C34A(H34A,H34B), C38(H38C,H38D), C24(H24A,H24B), C36(H36A,H36B), C21(H21A,
 H21B), C40(H40D,H40E), C36A(H36C,H36D), C34(H34C,H34D)
        6.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
        6.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C8(H8), C2(H2), C5(H5), C11(H11), C4(H4), C3(H3), C9(H9),
 C10(H10), C18(H18), C17(H17)
        6.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C40A(H40B,H40C,H40A), C41(H41A,H41B,
 H41C), C39A(H39A,H39B,H39C), C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F),
 C39(H39D,H39E,H39F)
;

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27987(2) 0.42710(2) 0.38516(2) 0.03155(11) Uani 1 1 d . . . . .
Na2 Na 0.34737(4) 0.07003(5) 0.59804(4) 0.0396(2) Uani 1 1 d . . . . .
Na3 Na 0.29325(5) 0.42599(5) 0.25489(4) 0.0447(2) Uani 1 1 d . . . . .
Na1 Na 0.35737(5) 0.30880(5) 0.47395(4) 0.0455(2) Uani 1 1 d . . . . .
O1 O 0.41590(7) -0.03312(9) 0.60352(8) 0.0448(4) Uani 1 1 d . . . . .
O2A O 0.3296(8) 0.5467(7) 0.2344(6) 0.041(2) Uani 0.405(7) 1 d . . P A 2
C7 C 0.20204(9) 0.43965(11) 0.30804(9) 0.0317(4) Uani 1 1 d . . . . .
C1 C 0.33042(9) 0.34861(11) 0.35964(9) 0.0334(4) Uani 1 1 d . . . . .
C12 C 0.15394(9) 0.38187(11) 0.28476(10) 0.0350(4) Uani 1 1 d . . . . .
H12 H 0.159384 0.336967 0.308991 0.042 Uiso 1 1 calc R U . . .
C6 C 0.30124(10) 0.27834(12) 0.33573(10) 0.0372(4) Uani 1 1 d . . . . .
H6 H 0.25515 0.272371 0.32786 0.045 Uiso 1 1 calc R U . . .
C8 C 0.18815(10) 0.50391(12) 0.26822(10) 0.0365(4) Uani 1 1 d . . . . .
H8 H 0.216733 0.545998 0.281205 0.044 Uiso 1 1 calc R U . . .
C14 C 0.27172(10) 0.49953(12) 0.44829(10) 0.0361(4) Uani 1 1 d . . . . .
H14 H 0.237022 0.486078 0.467196 0.043 Uiso 1 1 calc R U . . .
C2 C 0.39909(10) 0.35105(13) 0.36826(10) 0.0390(4) Uani 1 1 d . . . . .
H2 H 0.422483 0.396246 0.383705 0.047 Uiso 1 1 calc R U . . .
C5 C 0.33561(11) 0.21798(13) 0.32316(11) 0.0424(5) Uani 1 1 d . . . . .
H5 H 0.313016 0.172402 0.307481 0.051 Uiso 1 1 calc R U . . .
C13 C 0.33211(10) 0.45577(13) 0.47342(10) 0.0385(4) Uani 1 1 d . . . . .
H13 H 0.329837 0.41764 0.505578 0.046 Uiso 1 1 calc R U . . .
C11 C 0.09957(10) 0.38694(12) 0.22891(10) 0.0408(5) Uani 1 1 d . . . . .
H11 H 0.068709 0.346796 0.216786 0.049 Uiso 1 1 calc R U . . .
C4 C 0.40292(11) 0.22385(13) 0.33337(11) 0.0431(5) Uani 1 1 d . . . . .
H4 H 0.426933 0.182499 0.325361 0.052 Uiso 1 1 calc R U . . .
C3 C 0.43409(10) 0.29079(14) 0.35532(11) 0.0444(5) Uani 1 1 d . . . . .
H3 H 0.47996 0.296086 0.361759 0.053 Uiso 1 1 calc R U . . .
C9 C 0.13504(11) 0.50905(13) 0.21111(10) 0.0421(5) Uani 1 1 d . . . . .
H9 H 0.129425 0.553087 0.185777 0.051 Uiso 1 1 calc R U . . .
C10 C 0.09029(11) 0.45032(14) 0.19095(11) 0.0442(5) Uani 1 1 d . . . . .
H10 H 0.054131 0.453564 0.151992 0.053 Uiso 1 1 calc R U . . .
C29 C 0.33729(10) 0.19896(12) 0.53531(11) 0.0414(5) Uani 1 1 d . . . . .
H29 H 0.290404 0.180967 0.518719 0.05 Uiso 1 1 calc R U . . .
C22 C 0.34931(11) 0.24598(14) 0.58688(11) 0.0471(5) Uani 1 1 d . . . . .
H22 H 0.309518 0.260709 0.597947 0.056 Uiso 1 1 calc R U . . .
C15 C 0.27103(12) 0.58115(12) 0.43006(11) 0.0447(5) Uani 1 1 d . . . . .
H15A H 0.225695 0.594642 0.402252 0.054 Uiso 1 1 calc R U . . .
H15B H 0.300863 0.587961 0.404892 0.054 Uiso 1 1 calc R U . . .
C20 C 0.40047(11) 0.48875(15) 0.48816(11) 0.0491(5) Uani 1 1 d . . . . .
H20A H 0.402382 0.516678 0.450364 0.059 Uiso 1 1 calc R U . . .
H20B H 0.433228 0.447507 0.496699 0.059 Uiso 1 1 calc R U . . .
C16 C 0.29284(12) 0.63623(13) 0.48819(12) 0.0486(5) Uani 1 1 d . . . . .
H16A H 0.262711 0.680048 0.478598 0.058 Uiso 1 1 calc R U . . .
H16B H 0.288478 0.610582 0.526035 0.058 Uiso 1 1 calc R U . . .
C28 C 0.37970(11) 0.15530(14) 0.51415(12) 0.0469(5) Uani 1 1 d . . . . .
H28 H 0.361912 0.138651 0.468595 0.056 Uiso 1 1 calc R U . . .
C30 C 0.44584(12) -0.06302(14) 0.66765(12) 0.0488(5) Uani 1 1 d . . . . .
H30A H 0.437225 -0.028012 0.698489 0.059 Uiso 1 1 calc R U . . .
H30B H 0.494387 -0.06608 0.677758 0.059 Uiso 1 1 calc R U . . .
C19 C 0.41969(12) 0.54277(16) 0.54703(12) 0.0551(6) Uani 1 1 d . . . . .
H19A H 0.389105 0.534327 0.571188 0.066 Uiso 1 1 calc R U . . .
H19B H 0.465024 0.530499 0.57559 0.066 Uiso 1 1 calc R U . . .
C27 C 0.45439(11) 0.15538(15) 0.54466(13) 0.0508(6) Uani 1 1 d . . . . .
H27A H 0.466411 0.143627 0.590665 0.061 Uiso 1 1 calc R U . . .
H27B H 0.47331 0.115773 0.52478 0.061 Uiso 1 1 calc R U . . .
C25 C 0.48439(11) 0.29398(15) 0.56920(12) 0.0511(6) Uani 1 1 d . . . . .
H25 H 0.517268 0.331425 0.564753 0.061 Uiso 1 1 calc R U . . .
C23 C 0.41472(12) 0.25546(15) 0.63927(12) 0.0514(6) Uani 1 1 d . . . . .
H23A H 0.435157 0.205281 0.650384 0.062 Uiso 1 1 calc R U . . .
H23B H 0.406224 0.274984 0.677439 0.062 Uiso 1 1 calc R U . . .
C18 C 0.41722(13) 0.62263(17) 0.52895(12) 0.0555(6) Uani 1 1 d . . . . .
H18 H 0.458425 0.647103 0.536024 0.067 Uiso 1 1 calc R U . . .
C17 C 0.36318(14) 0.66339(15) 0.50387(12) 0.0559(6) Uani 1 1 d . . . . .
H17 H 0.369159 0.714456 0.494873 0.067 Uiso 1 1 calc R U . . .
C32 C 0.44023(14) -0.06544(18) 0.55817(13) 0.0612(7) Uani 1 1 d . . . . .
H32A H 0.446869 -0.119925 0.56649 0.073 Uiso 1 1 calc R U . . .
H32B H 0.483654 -0.042887 0.562301 0.073 Uiso 1 1 calc R U . . .
C31 C 0.42027(13) -0.13847(17) 0.67560(15) 0.0629(7) Uani 1 1 d . . . . .
H31A H 0.427072 -0.172993 0.644095 0.094 Uiso 1 1 calc R U . . .
H31B H 0.372873 -0.135057 0.669234 0.094 Uiso 1 1 calc R U . . .
H31C H 0.444008 -0.157137 0.718706 0.094 Uiso 1 1 calc R U . . .
C35 C 0.2595(7) 0.5345(5) 0.1197(5) 0.057(3) Uani 0.595(7) 1 d . . P A 1
H35A H 0.245242 0.56285 0.079614 0.085 Uiso 0.595(7) 1 calc R U P A 1
H35B H 0.274131 0.48442 0.112204 0.085 Uiso 0.595(7) 1 calc R U P A 1
H35C H 0.222323 0.529934 0.135751 0.085 Uiso 0.595(7) 1 calc R U P A 1
O3 O 0.2669(2) 0.3427(2) 0.16893(15) 0.0477(10) Uani 0.533(5) 1 d . . P A 1
C26 C 0.48372(16) 0.23008(19) 0.53705(16) 0.0703(8) Uani 1 1 d . . . . .
H26 H 0.514814 0.228829 0.512211 0.084 Uiso 1 1 calc R U . . .
C33 C 0.39462(16) -0.0537(2) 0.49379(15) 0.0759(9) Uani 1 1 d . . . . .
H33A H 0.412792 -0.076407 0.463143 0.114 Uiso 1 1 calc R U . . .
H33B H 0.388364 0.000242 0.485371 0.114 Uiso 1 1 calc R U . . .
H33C H 0.35192 -0.076979 0.489385 0.114 Uiso 1 1 calc R U . . .
C38A C 0.4010(7) 0.3459(11) 0.1876(8) 0.074(3) Uani 0.467(5) 1 d . U P A 2
H38A H 0.401759 0.338865 0.143731 0.089 Uiso 0.467(5) 1 calc R U P A 2
H38B H 0.419856 0.300583 0.212989 0.089 Uiso 0.467(5) 1 calc R U P A 2
C34A C 0.3144(5) 0.5803(5) 0.1699(6) 0.037(2) Uani 0.405(7) 1 d . . P A 2
H34A H 0.299516 0.63277 0.170779 0.045 Uiso 0.405(7) 1 calc R U P A 2
H34B H 0.355216 0.581339 0.158519 0.045 Uiso 0.405(7) 1 calc R U P A 2
C38 C 0.3156(5) 0.2967(9) 0.1593(7) 0.051(2) Uani 0.533(5) 1 d . . P A 1
H38C H 0.305832 0.287136 0.113241 0.062 Uiso 0.533(5) 1 calc R U P A 1
H38D H 0.317764 0.248008 0.181387 0.062 Uiso 0.533(5) 1 calc R U P A 1
C24 C 0.46481(19) 0.30687(19) 0.6252(2) 0.0822(10) Uani 1 1 d . . . . .
H24A H 0.447103 0.358571 0.621921 0.099 Uiso 1 1 calc R U . . .
H24B H 0.505665 0.305714 0.663112 0.099 Uiso 1 1 calc R U . . .
C40A C 0.2209(7) 0.3187(11) 0.1487(8) 0.068(4) Uani 0.467(5) 1 d . . P A 2
H40B H 0.214017 0.315235 0.189986 0.103 Uiso 0.467(5) 1 calc R U P A 2
H40C H 0.191598 0.283187 0.118664 0.103 Uiso 0.467(5) 1 calc R U P A 2
H40A H 0.210894 0.369824 0.131944 0.103 Uiso 0.467(5) 1 calc R U P A 2
O3A O 0.3339(2) 0.3587(2) 0.18654(17) 0.0556(13) Uani 0.467(5) 1 d . U P A 2
C36 C 0.3793(5) 0.5804(5) 0.2644(4) 0.091(3) Uani 0.595(7) 1 d D U P A 1
H36A H 0.359064 0.629757 0.266753 0.109 Uiso 0.595(7) 1 calc R U P A 1
H36B H 0.417343 0.588546 0.249429 0.109 Uiso 0.595(7) 1 calc R U P A 1
C41 C 0.1830(3) 0.2466(3) 0.1626(3) 0.0602(14) Uani 0.533(5) 1 d . . P A 1
H41A H 0.212317 0.205694 0.159607 0.09 Uiso 0.533(5) 1 calc R U P A 1
H41B H 0.136972 0.233103 0.139053 0.09 Uiso 0.533(5) 1 calc R U P A 1
H41C H 0.188289 0.255391 0.207572 0.09 Uiso 0.533(5) 1 calc R U P A 1
C39A C 0.4406(3) 0.4153(5) 0.2181(3) 0.075(2) Uani 0.467(5) 1 d . U P A 2
H39A H 0.41926 0.460117 0.194498 0.113 Uiso 0.467(5) 1 calc R U P A 2
H39B H 0.485721 0.411214 0.216903 0.113 Uiso 0.467(5) 1 calc R U P A 2
H39C H 0.442278 0.419342 0.262563 0.113 Uiso 0.467(5) 1 calc R U P A 2
C37 C 0.4018(4) 0.5455(5) 0.3268(3) 0.104(3) Uani 0.595(7) 1 d D U P A 1
H37A H 0.431714 0.50392 0.326968 0.156 Uiso 0.595(7) 1 calc R U P A 1
H37B H 0.363518 0.526309 0.336729 0.156 Uiso 0.595(7) 1 calc R U P A 1
H37C H 0.42523 0.582574 0.35903 0.156 Uiso 0.595(7) 1 calc R U P A 1
C37A C 0.3533(3) 0.6582(4) 0.3029(3) 0.059(2) Uani 0.405(7) 1 d D . P A 2
H37D H 0.355382 0.693127 0.269565 0.088 Uiso 0.405(7) 1 calc R U P A 2
H37E H 0.38219 0.676174 0.344592 0.088 Uiso 0.405(7) 1 calc R U P A 2
H37F H 0.307598 0.655252 0.302712 0.088 Uiso 0.405(7) 1 calc R U P A 2
C21 C 0.2911(9) 0.3005(12) 0.1572(10) 0.084(5) Uani 0.467(5) 1 d . . P A 2
H21A H 0.304243 0.254533 0.183437 0.101 Uiso 0.467(5) 1 calc R U P A 2
H21B H 0.295157 0.290136 0.114946 0.101 Uiso 0.467(5) 1 calc R U P A 2
C39 C 0.3810(5) 0.3396(7) 0.1874(6) 0.056(2) Uani 0.533(5) 1 d . . P A 1
H39D H 0.378229 0.387122 0.164517 0.083 Uiso 0.533(5) 1 calc R U P A 1
H39E H 0.417284 0.309319 0.182863 0.083 Uiso 0.533(5) 1 calc R U P A 1
H39F H 0.389241 0.34971 0.232709 0.083 Uiso 0.533(5) 1 calc R U P A 1
C40 C 0.1999(7) 0.3133(10) 0.1360(8) 0.065(3) Uani 0.533(5) 1 d . . P A 1
H40D H 0.167416 0.352798 0.135933 0.078 Uiso 0.533(5) 1 calc R U P A 1
H40E H 0.195337 0.30314 0.090967 0.078 Uiso 0.533(5) 1 calc R U P A 1
C36A C 0.3749(5) 0.5845(6) 0.2906(5) 0.066(3) Uani 0.405(7) 1 d D . P A 2
H36C H 0.380852 0.552474 0.328485 0.079 Uiso 0.405(7) 1 calc R U P A 2
H36D H 0.418657 0.589439 0.285107 0.079 Uiso 0.405(7) 1 calc R U P A 2
O2 O 0.3322(6) 0.5329(6) 0.2213(5) 0.063(2) Uani 0.595(7) 1 d . . P A 1
C34 C 0.3125(8) 0.5727(8) 0.1654(9) 0.109(5) Uani 0.595(7) 1 d . U P A 1
H34C H 0.350074 0.57794 0.149325 0.13 Uiso 0.595(7) 1 calc R U P A 1
H34D H 0.298127 0.623576 0.172935 0.13 Uiso 0.595(7) 1 calc R U P A 1
C35A C 0.2639(12) 0.5392(13) 0.1219(10) 0.095(8) Uani 0.405(7) 1 d . . P A 2
H35D H 0.255407 0.563174 0.080281 0.143 Uiso 0.405(7) 1 calc R U P A 2
H35E H 0.27885 0.487545 0.120304 0.143 Uiso 0.405(7) 1 calc R U P A 2
H35F H 0.223168 0.53896 0.132559 0.143 Uiso 0.405(7) 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 Na2 2.8777(8) 7_556 ?
Ni1 Na3 3.0079(9) . ?
Ni1 Na1 2.9826(9) . ?
Ni1 C7 1.9618(19) . ?
Ni1 C1 1.968(2) . ?
Ni1 C14 1.959(2) . ?
Ni1 C13 1.972(2) . ?
Na2 O1 2.3316(17) . ?
Na2 C7 2.649(2) 7_556 ?
Na2 C12 2.754(2) 7_556 ?
Na2 C14 2.711(2) 7_556 ?
Na2 C29 2.660(2) . ?
Na2 C28 2.674(3) . ?
Na3 O2A 2.384(15) . ?
Na3 C7 2.617(2) . ?
Na3 C1 2.592(2) . ?
Na3 C8 2.748(2) . ?
Na3 C2 3.072(2) . ?
Na3 O3 2.335(4) . ?
Na3 C40A 3.028(16) . ?
Na3 O3A 2.325(4) . ?
Na3 C21 3.11(2) . ?
Na3 O2 2.304(13) . ?
Na1 C1 2.513(2) . ?
Na1 C6 2.950(2) . ?
Na1 C2 2.884(2) . ?
Na1 C13 2.675(2) . ?
Na1 C29 2.506(2) . ?
Na1 C22 2.809(2) . ?
Na1 C28 2.868(3) . ?
Na1 C25 2.844(3) . ?
Na1 C26 2.952(4) . ?
O1 C30 1.454(3) . ?
O1 C32 1.406(3) . ?
O2A C34A 1.488(16) . ?
O2A C36A 1.463(15) . ?
C7 C12 1.426(3) . ?
C7 C8 1.417(3) . ?
C1 C6 1.421(3) . ?
C1 C2 1.420(3) . ?
C12 H12 0.95 . ?
C12 C11 1.391(3) . ?
C6 H6 0.95 . ?
C6 C5 1.385(3) . ?
C8 H8 0.95 . ?
C8 C9 1.394(3) . ?
C14 H14 1 . ?
C14 C13 1.453(3) . ?
C14 C15 1.509(3) . ?
C2 H2 0.95 . ?
C2 C3 1.395(3) . ?
C5 H5 0.95 . ?
C5 C4 1.388(3) . ?
C13 H13 1 . ?
C13 C20 1.510(3) . ?
C11 H11 0.95 . ?
C11 C10 1.384(3) . ?
C4 H4 0.95 . ?
C4 C3 1.374(3) . ?
C3 H3 0.95 . ?
C9 H9 0.95 . ?
C9 C10 1.388(3) . ?
C10 H10 0.95 . ?
C29 H29 1 . ?
C29 C22 1.373(3) . ?
C29 C28 1.394(3) . ?
C22 H22 1 . ?
C22 C23 1.501(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C15 C16 1.564(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 C19 1.565(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C16 C17 1.509(4) . ?
C28 H28 1 . ?
C28 C27 1.514(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C31 1.485(4) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C19 C18 1.475(4) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C26 1.506(4) . ?
C25 H25 1 . ?
C25 C26 1.342(4) . ?
C25 C24 1.462(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C23 C24 1.523(4) . ?
C18 H18 0.95 . ?
C18 C17 1.321(4) . ?
C17 H17 0.95 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 C33 1.452(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C35 C34 1.42(2) . ?
O3 C38 1.401(11) . ?
O3 C40 1.472(11) . ?
C26 H26 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C38A H38A 0.99 . ?
C38A H38B 0.99 . ?
C38A O3A 1.450(11) . ?
C38A C39A 1.52(2) . ?
C34A H34A 0.99 . ?
C34A H34B 0.99 . ?
C34A C35A 1.44(3) . ?
C38 H38C 0.99 . ?
C38 H38D 0.99 . ?
C38 C39 1.534(17) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C40A H40B 0.98 . ?
C40A H40C 0.98 . ?
C40A H40A 0.98 . ?
C40A C21 1.49(2) . ?
O3A C21 1.39(2) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C36 C37 1.449(9) . ?
C36 O2 1.416(12) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C41 C40 1.43(2) . ?
C39A H39A 0.98 . ?
C39A H39B 0.98 . ?
C39A H39C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C37A H37D 0.98 . ?
C37A H37E 0.98 . ?
C37A H37F 0.98 . ?
C37A C36A 1.451(9) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C39 H39D 0.98 . ?
C39 H39E 0.98 . ?
C39 H39F 0.98 . ?
C40 H40D 0.99 . ?
C40 H40E 0.99 . ?
C36A H36C 0.99 . ?
C36A H36D 0.99 . ?
O2 C34 1.369(18) . ?
C34 H34C 0.99 . ?
C34 H34D 0.99 . ?
C35A H35D 0.98 . ?
C35A H35E 0.98 . ?
C35A H35F 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
Na2 Ni1 Na3 121.91(3) 7_556 . ?
Na2 Ni1 Na1 105.52(3) 7_556 . ?
Na1 Ni1 Na3 114.87(3) . . ?
C7 Ni1 Na2 63.07(6) . 7_556 ?
C7 Ni1 Na3 59.18(6) . . ?
C7 Ni1 Na1 141.22(6) . . ?
C7 Ni1 C1 102.58(8) . . ?
C7 Ni1 C13 150.62(9) . . ?
C1 Ni1 Na2 133.58(6) . 7_556 ?
C1 Ni1 Na3 58.40(6) . . ?
C1 Ni1 Na1 56.65(6) . . ?
C1 Ni1 C13 106.77(8) . . ?
C14 Ni1 Na2 64.97(6) . 7_556 ?
C14 Ni1 Na3 139.12(6) . . ?
C14 Ni1 Na1 98.96(6) . . ?
C14 Ni1 C7 107.25(8) . . ?
C14 Ni1 C1 150.12(8) . . ?
C14 Ni1 C13 43.38(8) . . ?
C13 Ni1 Na2 96.38(6) . 7_556 ?
C13 Ni1 Na3 138.98(7) . . ?
C13 Ni1 Na1 61.40(7) . . ?
O1 Na2 Ni1 128.04(5) . 7_556 ?
O1 Na2 C7 108.70(6) . 7_556 ?
O1 Na2 C12 113.82(7) . 7_556 ?
O1 Na2 C14 98.96(7) . 7_556 ?
O1 Na2 C29 130.31(7) . . ?
O1 Na2 C28 100.20(7) . . ?
C7 Na2 Ni1 41.33(4) 7_556 7_556 ?
C7 Na2 C12 30.52(6) 7_556 7_556 ?
C7 Na2 C14 72.15(6) 7_556 7_556 ?
C7 Na2 C29 119.15(7) 7_556 . ?
C7 Na2 C28 148.76(7) 7_556 . ?
C12 Na2 Ni1 63.79(4) 7_556 7_556 ?
C14 Na2 Ni1 40.90(4) 7_556 7_556 ?
C14 Na2 C12 101.13(6) 7_556 7_556 ?
C29 Na2 Ni1 98.06(5) . 7_556 ?
C29 Na2 C12 101.71(7) . 7_556 ?
C29 Na2 C14 107.25(7) . 7_556 ?
C29 Na2 C28 30.31(7) . . ?
C28 Na2 Ni1 124.16(6) . 7_556 ?
C28 Na2 C12 124.89(7) . 7_556 ?
C28 Na2 C14 115.33(7) . 7_556 ?
Ni1 Na3 C2 59.73(4) . . ?
Ni1 Na3 C40A 124.4(3) . . ?
Ni1 Na3 C21 134.0(4) . . ?
O2A Na3 Ni1 108.8(3) . . ?
O2A Na3 C7 110.2(3) . . ?
O2A Na3 C1 129.1(3) . . ?
O2A Na3 C8 84.2(3) . . ?
O2A Na3 C2 110.5(3) . . ?
O2A Na3 C40A 122.4(5) . . ?
O2A Na3 C21 116.4(5) . . ?
C7 Na3 Ni1 40.07(4) . . ?
C7 Na3 C8 30.50(6) . . ?
C7 Na3 C2 97.32(6) . . ?
C7 Na3 C40A 98.4(3) . . ?
C7 Na3 C21 123.1(3) . . ?
C1 Na3 Ni1 40.29(5) . . ?
C1 Na3 C7 72.12(6) . . ?
C1 Na3 C8 100.75(7) . . ?
C1 Na3 C2 27.41(6) . . ?
C1 Na3 C40A 106.7(4) . . ?
C1 Na3 C21 100.0(4) . . ?
C8 Na3 Ni1 62.87(5) . . ?
C8 Na3 C2 122.48(6) . . ?
C8 Na3 C40A 100.4(3) . . ?
C8 Na3 C21 128.3(3) . . ?
C2 Na3 C21 95.4(3) . . ?
O3 Na3 Ni1 135.90(10) . . ?
O3 Na3 C7 114.70(12) . . ?
O3 Na3 C1 108.32(10) . . ?
O3 Na3 C8 115.40(11) . . ?
O3 Na3 C2 107.69(10) . . ?
C40A Na3 C2 114.1(4) . . ?
C40A Na3 C21 28.1(5) . . ?
O3A Na3 Ni1 144.35(10) . . ?
O3A Na3 O2A 96.9(3) . . ?
O3A Na3 C7 147.81(13) . . ?
O3A Na3 C1 104.15(10) . . ?
O3A Na3 C8 146.48(12) . . ?
O3A Na3 C2 88.66(10) . . ?
O3A Na3 C40A 51.0(4) . . ?
O3A Na3 C21 24.7(3) . . ?
O2 Na3 Ni1 118.0(2) . . ?
O2 Na3 C7 118.5(3) . . ?
O2 Na3 C1 134.2(3) . . ?
O2 Na3 C8 91.0(3) . . ?
O2 Na3 C2 112.2(3) . . ?
O2 Na3 O3 105.9(2) . . ?
C1 Na1 Ni1 40.85(5) . . ?
C1 Na1 C6 28.75(6) . . ?
C1 Na1 C2 29.50(6) . . ?
C1 Na1 C13 75.04(7) . . ?
C1 Na1 C22 162.82(8) . . ?
C1 Na1 C28 122.83(8) . . ?
C1 Na1 C25 128.01(7) . . ?
C1 Na1 C26 118.43(8) . . ?
C6 Na1 Ni1 59.97(4) . . ?
C6 Na1 C26 113.23(8) . . ?
C2 Na1 Ni1 62.11(5) . . ?
C2 Na1 C6 47.77(6) . . ?
C2 Na1 C26 91.39(7) . . ?
C13 Na1 Ni1 40.34(5) . . ?
C13 Na1 C6 99.49(6) . . ?
C13 Na1 C2 81.88(7) . . ?
C13 Na1 C22 108.71(8) . . ?
C13 Na1 C28 161.46(8) . . ?
C13 Na1 C25 103.65(8) . . ?
C13 Na1 C26 128.29(8) . . ?
C29 Na1 Ni1 138.89(6) . . ?
C29 Na1 C1 138.50(8) . . ?
C29 Na1 C6 109.85(8) . . ?
C29 Na1 C2 143.70(8) . . ?
C29 Na1 C13 134.10(8) . . ?
C29 Na1 C22 29.24(8) . . ?
C29 Na1 C28 29.09(7) . . ?
C29 Na1 C25 79.57(7) . . ?
C29 Na1 C26 70.65(7) . . ?
C22 Na1 Ni1 133.27(6) . . ?
C22 Na1 C6 137.10(8) . . ?
C22 Na1 C2 164.40(7) . . ?
C22 Na1 C28 52.77(7) . . ?
C22 Na1 C25 68.23(7) . . ?
C22 Na1 C26 73.08(8) . . ?
C28 Na1 Ni1 151.42(6) . . ?
C28 Na1 C6 96.66(7) . . ?
C28 Na1 C2 115.99(7) . . ?
C28 Na1 C26 50.83(7) . . ?
C25 Na1 Ni1 137.63(6) . . ?
C25 Na1 C6 135.32(7) . . ?
C25 Na1 C2 98.57(7) . . ?
C25 Na1 C28 70.23(7) . . ?
C25 Na1 C26 26.70(8) . . ?
C26 Na1 Ni1 150.22(6) . . ?
C30 O1 Na2 113.71(14) . . ?
C32 O1 Na2 131.73(16) . . ?
C32 O1 C30 113.96(19) . . ?
C34A O2A Na3 124.7(9) . . ?
C36A O2A Na3 114.7(8) . . ?
C36A O2A C34A 120.3(12) . . ?
Ni1 C7 Na2 75.61(6) . 7_556 ?
Ni1 C7 Na3 80.75(7) . . ?
Na3 C7 Na2 155.48(8) . 7_556 ?
C12 C7 Ni1 122.22(14) . . ?
C12 C7 Na2 78.83(11) . 7_556 ?
C12 C7 Na3 109.17(13) . . ?
C8 C7 Ni1 125.20(15) . . ?
C8 C7 Na2 119.37(13) . 7_556 ?
C8 C7 Na3 79.86(12) . . ?
C8 C7 C12 112.53(17) . . ?
Ni1 C1 Na3 81.31(7) . . ?
Ni1 C1 Na1 82.50(7) . . ?
Na1 C1 Na3 163.03(9) . . ?
C6 C1 Ni1 121.26(14) . . ?
C6 C1 Na3 99.76(12) . . ?
C6 C1 Na1 92.97(13) . . ?
C2 C1 Ni1 125.91(16) . . ?
C2 C1 Na3 95.47(13) . . ?
C2 C1 Na1 89.90(12) . . ?
C2 C1 C6 112.54(18) . . ?
Na2 C12 H12 76.3 7_556 . ?
C7 C12 Na2 70.64(11) . 7_556 ?
C7 C12 H12 117.9 . . ?
C11 C12 Na2 123.53(14) . 7_556 ?
C11 C12 C7 124.29(19) . . ?
C11 C12 H12 117.9 . . ?
Na1 C6 H6 104.2 . . ?
C1 C6 Na1 58.28(10) . . ?
C1 C6 H6 117.9 . . ?
C5 C6 Na1 107.21(14) . . ?
C5 C6 C1 124.27(19) . . ?
C5 C6 H6 117.9 . . ?
Na3 C8 H8 87.9 . . ?
C7 C8 Na3 69.64(11) . . ?
C7 C8 H8 118.1 . . ?
C9 C8 Na3 112.49(15) . . ?
C9 C8 C7 123.89(19) . . ?
C9 C8 H8 118.1 . . ?
Ni1 C14 H14 113.8 . . ?
C13 C14 Ni1 68.79(11) . . ?
C13 C14 H14 113.8 . . ?
C13 C14 C15 123.21(19) . . ?
C15 C14 Ni1 115.97(15) . . ?
C15 C14 H14 113.8 . . ?
Na3 C2 H2 94.7 . . ?
Na1 C2 Na3 115.88(7) . . ?
Na1 C2 H2 101.4 . . ?
C1 C2 Na3 57.12(10) . . ?
C1 C2 Na1 60.60(11) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 Na3 117.74(14) . . ?
C3 C2 Na1 107.69(15) . . ?
C3 C2 C1 123.7(2) . . ?
C3 C2 H2 118.2 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
Ni1 C13 H13 112.8 . . ?
C14 C13 Ni1 67.83(11) . . ?
C14 C13 H13 112.8 . . ?
C14 C13 C20 123.3(2) . . ?
C20 C13 Ni1 120.07(15) . . ?
C20 C13 H13 112.8 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.49(19) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
Na1 C29 H29 112.7 . . ?
C22 C29 Na1 87.72(14) . . ?
C22 C29 H29 112.7 . . ?
C22 C29 C28 131.5(2) . . ?
C28 C29 Na1 90.02(14) . . ?
C28 C29 H29 112.7 . . ?
Na1 C22 H22 115.5 . . ?
C29 C22 Na1 63.04(12) . . ?
C29 C22 H22 115.5 . . ?
C29 C22 C23 125.5(2) . . ?
C23 C22 Na1 109.04(15) . . ?
C23 C22 H22 115.5 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 C16 114.19(19) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C13 C20 H20A 109.1 . . ?
C13 C20 H20B 109.1 . . ?
C13 C20 C19 112.55(19) . . ?
H20A C20 H20B 107.8 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C15 C16 H16A 109 . . ?
C15 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.9(2) . . ?
C17 C16 H16A 109 . . ?
C17 C16 H16B 109 . . ?
Na2 C28 H28 116 . . ?
C29 C28 Na2 74.27(13) . . ?
C29 C28 H28 116 . . ?
C29 C28 C27 124.1(2) . . ?
C27 C28 Na2 99.90(15) . . ?
C27 C28 H28 116 . . ?
O1 C30 H30A 109 . . ?
O1 C30 H30B 109 . . ?
O1 C30 C31 113.0(2) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109 . . ?
C31 C30 H30B 109 . . ?
C20 C19 H19A 109 . . ?
C20 C19 H19B 109 . . ?
H19A C19 H19B 107.8 . . ?
C18 C19 C20 113.0(2) . . ?
C18 C19 H19A 109 . . ?
C18 C19 H19B 109 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 C28 111.7(2) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
Na1 C25 H25 113.2 . . ?
C26 C25 Na1 81.17(19) . . ?
C26 C25 H25 113.2 . . ?
C26 C25 C24 129.3(3) . . ?
C24 C25 Na1 98.2(2) . . ?
C24 C25 H25 113.2 . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
C22 C23 C24 116.6(3) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C19 C18 H18 116.9 . . ?
C17 C18 C19 126.2(2) . . ?
C17 C18 H18 116.9 . . ?
C16 C17 H17 117 . . ?
C18 C17 C16 126.0(2) . . ?
C18 C17 H17 117 . . ?
O1 C32 H32A 109.4 . . ?
O1 C32 H32B 109.4 . . ?
O1 C32 C33 111.1(2) . . ?
H32A C32 H32B 108 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C38 O3 Na3 120.7(6) . . ?
C38 O3 C40 111.6(9) . . ?
C40 O3 Na3 124.1(8) . . ?
Na1 C26 H26 115.1 . . ?
C27 C26 Na1 97.03(17) . . ?
C27 C26 H26 115.1 . . ?
C25 C26 Na1 72.13(18) . . ?
C25 C26 C27 128.3(3) . . ?
C25 C26 H26 115.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H38A C38A H38B 108.7 . . ?
O3A C38A H38A 110.5 . . ?
O3A C38A H38B 110.5 . . ?
O3A C38A C39A 106.2(11) . . ?
C39A C38A H38A 110.5 . . ?
C39A C38A H38B 110.5 . . ?
O2A C34A H34A 109.2 . . ?
O2A C34A H34B 109.2 . . ?
H34A C34A H34B 107.9 . . ?
C35A C34A O2A 112.1(11) . . ?
C35A C34A H34A 109.2 . . ?
C35A C34A H34B 109.2 . . ?
O3 C38 H38C 110.6 . . ?
O3 C38 H38D 110.6 . . ?
O3 C38 C39 105.8(10) . . ?
H38C C38 H38D 108.7 . . ?
C39 C38 H38C 110.6 . . ?
C39 C38 H38D 110.6 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 107.2 . . ?
C25 C24 H24B 107.2 . . ?
C23 C24 H24A 107.2 . . ?
C23 C24 H24B 107.2 . . ?
H24A C24 H24B 106.9 . . ?
H40B C40A H40C 109.5 . . ?
H40B C40A H40A 109.5 . . ?
H40C C40A H40A 109.5 . . ?
C21 C40A H40B 109.5 . . ?
C21 C40A H40C 109.5 . . ?
C21 C40A H40A 109.5 . . ?
C38A O3A Na3 131.3(8) . . ?
C21 O3A Na3 111.0(6) . . ?
C21 O3A C38A 112.5(10) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
O2 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
O2 C36 C37 108.8(8) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
Na3 C21 H21A 104.4 . . ?
Na3 C21 H21B 144.4 . . ?
C40A C21 Na3 72.9(10) . . ?
C40A C21 H21A 109.2 . . ?
C40A C21 H21B 109.2 . . ?
O3A C21 C40A 112.0(14) . . ?
O3A C21 H21A 109.2 . . ?
O3A C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C38 C39 H39D 109.5 . . ?
C38 C39 H39E 109.5 . . ?
C38 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
O3 C40 H40D 108.4 . . ?
O3 C40 H40E 108.4 . . ?
C41 C40 O3 115.5(11) . . ?
C41 C40 H40D 108.4 . . ?
C41 C40 H40E 108.4 . . ?
H40D C40 H40E 107.5 . . ?
O2A C36A H36C 108.6 . . ?
O2A C36A H36D 108.6 . . ?
C37A C36A O2A 114.6(8) . . ?
C37A C36A H36C 108.6 . . ?
C37A C36A H36D 108.6 . . ?
H36C C36A H36D 107.6 . . ?
C36 O2 Na3 122.0(7) . . ?
C34 O2 Na3 133.6(10) . . ?
C34 O2 C36 103.6(12) . . ?
C35 C34 H34C 109.8 . . ?
C35 C34 H34D 109.8 . . ?
O2 C34 C35 109.2(12) . . ?
O2 C34 H34C 109.8 . . ?
O2 C34 H34D 109.8 . . ?
H34C C34 H34D 108.3 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C7 C12 Na2 64.92(12) . . . 7_556 ?
Ni1 C7 C12 C11 -177.11(16) . . . . ?
Ni1 C7 C8 Na3 70.98(13) . . . . ?
Ni1 C7 C8 C9 175.00(16) . . . . ?
Ni1 C1 C6 Na1 -83.03(13) . . . . ?
Ni1 C1 C6 C5 -173.01(17) . . . . ?
Ni1 C1 C2 Na3 -83.22(15) . . . . ?
Ni1 C1 C2 Na1 80.65(14) . . . . ?
Ni1 C1 C2 C3 173.17(16) . . . . ?
Ni1 C14 C13 C20 112.3(2) . . . . ?
Ni1 C14 C15 C16 -156.67(16) . . . . ?
Ni1 C13 C20 C19 151.39(18) . . . . ?
Na2 O1 C30 C31 111.7(2) . . . . ?
Na2 O1 C32 C33 -29.3(4) . . . . ?
Na2 C7 C12 C11 118.0(2) 7_556 . . . ?
Na2 C7 C8 Na3 163.73(13) 7_556 . . . ?
Na2 C7 C8 C9 -92.3(2) 7_556 . . . ?
Na2 C12 C11 C10 90.1(2) 7_556 . . . ?
Na2 C28 C27 C26 -143.3(2) . . . . ?
Na3 O2A C34A C35A 12.1(14) . . . . ?
Na3 O2A C36A C37A -124.0(9) . . . . ?
Na3 C7 C12 Na2 155.95(10) . . . 7_556 ?
Na3 C7 C12 C11 -86.1(2) . . . . ?
Na3 C7 C8 C9 104.0(2) . . . . ?
Na3 C1 C6 Na1 -168.73(11) . . . . ?
Na3 C1 C6 C5 101.3(2) . . . . ?
Na3 C1 C2 Na1 163.87(10) . . . . ?
Na3 C1 C2 C3 -103.6(2) . . . . ?
Na3 C8 C9 C10 82.2(2) . . . . ?
Na3 C2 C3 C4 -67.8(3) . . . . ?
Na3 O3 C38 C39 -28.8(13) . . . . ?
Na3 O3 C40 C41 -87.9(13) . . . . ?
Na3 O3A C21 C40A 30.0(16) . . . . ?
Na3 O2 C34 C35 -4.3(18) . . . . ?
Na1 C1 C6 C5 -90.0(2) . . . . ?
Na1 C1 C2 Na3 -163.87(10) . . . . ?
Na1 C1 C2 C3 92.5(2) . . . . ?
Na1 C6 C5 C4 -63.4(2) . . . . ?
Na1 C2 C3 C4 65.5(2) . . . . ?
Na1 C29 C22 C23 -95.0(2) . . . . ?
Na1 C29 C28 Na2 174.03(8) . . . . ?
Na1 C29 C28 C27 82.6(2) . . . . ?
Na1 C22 C23 C24 10.8(3) . . . . ?
Na1 C25 C26 C27 -84.8(3) . . . . ?
Na1 C25 C24 C23 59.9(3) . . . . ?
C7 C12 C11 C10 1.7(3) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C12 C7 C8 Na3 -106.68(16) . . . . ?
C12 C7 C8 C9 -2.7(3) . . . . ?
C12 C11 C10 C9 -2.2(3) . . . . ?
C6 C1 C2 Na3 102.96(16) . . . . ?
C6 C1 C2 Na1 -93.17(16) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C8 C7 C12 Na2 -117.35(16) . . . 7_556 ?
C8 C7 C12 C11 0.6(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C14 C13 C20 C19 69.5(3) . . . . ?
C14 C15 C16 C17 101.6(2) . . . . ?
C2 C1 C6 Na1 91.12(16) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C5 C4 C3 C2 1.3(3) . . . . ?
C13 C14 C15 C16 -76.0(3) . . . . ?
C13 C20 C19 C18 -105.3(3) . . . . ?
C29 C22 C23 C24 80.7(3) . . . . ?
C29 C28 C27 C26 -65.7(3) . . . . ?
C22 C29 C28 Na2 87.1(3) . . . . ?
C22 C29 C28 C27 -4.4(4) . . . . ?
C22 C23 C24 C25 -54.8(4) . . . . ?
C15 C14 C13 Ni1 -107.9(2) . . . . ?
C15 C14 C13 C20 4.4(3) . . . . ?
C15 C16 C17 C18 -70.5(3) . . . . ?
C20 C19 C18 C17 75.0(3) . . . . ?
C28 C29 C22 Na1 88.0(3) . . . . ?
C28 C29 C22 C23 -7.0(4) . . . . ?
C28 C27 C26 Na1 3.8(2) . . . . ?
C28 C27 C26 C25 76.5(4) . . . . ?
C30 O1 C32 C33 160.3(3) . . . . ?
C19 C18 C17 C16 -0.4(4) . . . . ?
C32 O1 C30 C31 -76.1(3) . . . . ?
C26 C25 C24 C23 -25.4(5) . . . . ?
C38A O3A C21 Na3 157.5(10) . . . . ?
C38A O3A C21 C40A -172.5(13) . . . . ?
C34A O2A C36A C37A 61.5(15) . . . . ?
C38 O3 C40 C41 70.7(15) . . . . ?
C24 C25 C26 Na1 93.4(3) . . . . ?
C24 C25 C26 C27 8.6(6) . . . . ?
C36 O2 C34 C35 -173.6(10) . . . . ?
C39A C38A O3A Na3 -30.9(14) . . . . ?
C39A C38A O3A C21 177.5(11) . . . . ?
C37 C36 O2 Na3 6.5(12) . . . . ?
C37 C36 O2 C34 177.4(10) . . . . ?
C40 O3 C38 C39 171.8(11) . . . . ?
C36A O2A C34A C35A -173.9(12) . . . . ?


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#                       SHELX RES FILE                                       #
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#                       SHELX HKL FILE                                       #
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