# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_23eh139_amb-1072
_database_code_depnum_ccdc_archive 'CCDC 2326086'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H23 Ni, C16 H32 Li O8'
_chemical_formula_sum            'C34 H55 Li Ni O8'
_chemical_formula_weight         657.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C136  H224  Li4  Ni4  O32  '
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.15520(10)
_cell_length_b                   10.28020(10)
_cell_length_c                   21.0871(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3440(10)
_cell_angle_gamma                90
_cell_volume                     3279.74(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    82498
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      33.6930
_cell_measurement_theta_min      2.1990
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0517
1 0 1 0.0649
-1 0 -1 0.0580
-1 -1 0 0.0544
0 1 -1 0.0601
0 -1 1 0.1016
1 -1 1 0.1010
-1 0 0 0.0403
1 0 0 0.0385
1 1 -1 0.0487
-1 -1 1 0.0769
-1 0 1 0.0304
1 0 -1 0.0209
1 -1 0 0.0858
-1 1 0 0.0646
-1 1 1 0.0633
1 -1 -1 0.0594
0 0 1 0.0705
0 -1 -1 0.0480
9 7 21 0.0380

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.051
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
-0.9991 -0.9989 -0.9990 -0.0864 0.0102 -0.0264
0.9991 0.0000 0.9989 0.0504 0.0019 -0.0311
-0.9991 -0.0000 -0.9989 -0.0504 -0.0019 0.0311
-0.9991 -0.9989 0.0001 -0.0705 -0.0153 -0.0417
-0.0000 0.9989 -0.9990 0.0201 0.0134 0.0728
0.0000 -0.9989 0.9990 -0.0201 -0.0134 -0.0728
0.9991 -0.9989 0.9987 0.0144 0.0140 -0.0886
-0.9991 -0.0000 0.0002 -0.0346 -0.0274 0.0158
0.9991 0.0000 -0.0002 0.0346 0.0274 -0.0158
0.9991 0.9989 -0.9992 0.0547 0.0408 0.0569
-0.9991 -0.9989 0.9992 -0.0547 -0.0408 -0.0569
-0.9991 -0.0000 0.9993 -0.0187 -0.0528 0.0006
0.9991 0.0000 -0.9993 0.0187 0.0528 -0.0006
0.9991 -0.9989 -0.0003 -0.0014 0.0395 -0.0734
-0.9991 0.9989 0.0003 0.0014 -0.0395 0.0734
-0.9991 0.9989 0.9994 0.0172 -0.0649 0.0581
0.9991 -0.9989 -0.9994 -0.0172 0.0649 -0.0581
-0.0000 0.0000 0.9991 0.0158 -0.0255 -0.0152
0.0000 -0.9989 -0.9992 -0.0518 0.0376 -0.0423
8.9917 6.9928 20.9794 0.8954 -0.3738 -0.0601

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            191061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.081
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  40.00   0.50    6.00    --   13.91  86.00   0.00  122
  2  ω    -38.00  50.00   0.50    6.00    --   13.91 -86.00-117.00  176
  3  ω    -50.00  41.00   0.50    6.00    --  -14.37  86.00   0.00  182
  4  ω    -37.00  21.00   0.50    6.00    --  -14.37 -86.00-117.00  116
  5  ω    -17.00  85.00   0.50    6.00    --   13.91  77.00 120.00  204
  6  ω    -18.00  58.00   0.50    6.00    --   13.91 -99.00 -30.00  152
  7  ω    -25.00  68.00   0.50    6.00    --  -14.37  19.00-150.00  186
  8  ω    -82.00 -21.00   0.50    6.00    --  -14.37 138.00 128.53  122
  9  ω    -18.00  29.00   0.50    6.00    --  -14.37 -99.00 120.00   94
 10  ω    -96.00   9.00   0.50    6.00    --  -14.37 -38.00   0.00  210
 11  ω    -25.00  68.00   0.50    6.00    --  -14.37  19.00 150.00  186
 12  ω    -25.00  68.00   0.50    6.00    --  -14.37  19.00  30.00  186
 13  ω    -93.00 -29.00   0.50    6.00    --  -14.37 154.00   2.35  128
 14  ω    -96.00   9.00   0.50    6.00    --  -14.37 -38.00-150.00  210
 15  ω    -85.00 -23.00   0.50    6.00    --  -14.37 143.00-172.00  124
 16  ω    -84.00 -22.00   0.50    6.00    --  -14.37 141.00  78.50  124
 17  ω    -80.00 -19.00   0.50    6.00    --  -14.37 135.00 -35.57  122
 18  ω    -18.00  29.00   0.50    6.00    --  -14.37 -99.00 -90.00   94
 19  ω    -97.00  28.00   0.50    6.00    --  -14.37 -19.00-150.00  250
 20  ω    -18.00  29.00   0.50    6.00    --  -14.37 -99.00-180.00   94
 21  ω    -81.00 -20.00   0.50    6.00    --  -14.37 137.00  66.47  122
 22  ω    -83.00 -22.00   0.50    6.00    --  -14.37 140.00-134.24  122
 23  ω    -92.00 -45.00   0.50    6.00    --  -14.37   0.00-180.00   94
 24  ω    -76.00 -16.00   0.50    6.00    --  -14.37 129.00 -76.69  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346003000
_diffrn_orient_matrix_UB_12      0.0360010000
_diffrn_orient_matrix_UB_13      0.0158505000
_diffrn_orient_matrix_UB_21      0.0273768000
_diffrn_orient_matrix_UB_22      -0.0121062000
_diffrn_orient_matrix_UB_23      -0.0255156000
_diffrn_orient_matrix_UB_31      -0.0158622000
_diffrn_orient_matrix_UB_32      0.0575966000
_diffrn_orient_matrix_UB_33      -0.0152622000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8756
_reflns_number_total             9636
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.6257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C7-C18 \\sim C7A-C18
 with sigma of 0.02
 C8A-C7A \\sim C8-C7
 with sigma of 0.02
 C9-C8 \\sim C9-C8A
 with sigma of 0.02
 C11A-C10 \\sim C11-C10
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C13-C12 \\sim C13-C12A
 with sigma of 0.02
 C15A-C14 \\sim C15-C14
 with sigma of 0.02
 C16A-C15A \\sim C16-C15
 with sigma of 0.02
 C17-C16 \\sim C17-C16A
 with sigma of 0.02
3. Rigid bond restraints
 C27A, O5A, C28A, C34A, O10, C32A, C33A, O6A, C30A, C31A, C29A, O7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C27, O5, C34, C33, O8A, C32, C31, C29, C30, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C16, C16A, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C7A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C12A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C15A) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H14C)=Sof(H14D)=Sof(H13C)=Sof(H13D)=Sof(H9BC)=Sof(H9BD)=Sof(H10C)=
 Sof(H10D)=Sof(H18C)=Sof(H18D)=Sof(H17C)=Sof(H17D)=Sof(C8A)=Sof(H8A)=Sof(C7A)=
 Sof(H7A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=
 Sof(H15A)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(H13A)=Sof(H13B)=Sof(H9AA)=Sof(H9AB)=Sof(H10A)=
 Sof(H10B)=Sof(H18A)=Sof(H18B)=Sof(H17A)=Sof(H17B)=Sof(C16)=Sof(H16)=Sof(C12)=
 Sof(H12)=Sof(C11)=Sof(H11)=Sof(C15)=Sof(H15)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=
 FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(O10)=Sof(C32A)=
 Sof(H32C)=Sof(H32D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(O7A)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(2)
 Sof(O7)=Sof(O5)=Sof(O8A)=Sof(O6)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C29)=Sof(H29A)=Sof(H29B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C12(H12), C11(H11), C15(H15), C8(H8), C7(H7), C8A(H8A), C12A(H12A),
 C11A(H11A), C16A(H16A), C15A(H15A)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C14(H14C,H14D), C13(H13A,H13B), C13(H13C,H13D), C19(H19A,
 H19B), C25(H25A,H25B), C20(H20A,H20B), C9(H9AA,H9AB), C9(H9BC,H9BD), C22(H22A,
 H22B), C10(H10A,H10B), C10(H10C,H10D), C23(H23A,H23B), C26(H26A,H26B),
 C21(H21A,H21B), C18(H18A,H18B), C18(H18C,H18D), C24(H24A,H24B), C17(H17A,H17B),
  C17(H17C,H17D), C34(H34A,H34B), C28(H28A,H28B), C33(H33A,H33B), C32(H32A,
 H32B), C31(H31A,H31B), C30(H30A,H30B), C27(H27A,H27B), C29(H29A,H29B),
 C28A(H28C,H28D), C34A(H34C,H34D), C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,
 H32D), C29A(H29C,H29D), C33A(H33C,H33D), C27A(H27C,H27D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C2(H2), C5(H5), C4(H4), C7A(H7A)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni -0.11469(2) 0.14028(2) 0.68458(2) 0.01346(4) Uani 1 1 d . . . . .
O2 O 0.26577(5) 0.17271(8) 0.49088(4) 0.01819(16) Uani 1 1 d . . . . .
O1 O 0.18817(6) 0.30520(8) 0.58492(4) 0.01926(16) Uani 1 1 d . . . . .
O3 O 0.39740(6) 0.35805(8) 0.50192(4) 0.01887(16) Uani 1 1 d . . . . .
O7 O 0.27912(18) 0.0572(2) 0.62337(9) 0.0208(3) Uani 0.8696(16) 1 d . U P A 1
O4 O 0.31773(6) 0.49328(10) 0.59892(4) 0.02541(19) Uani 1 1 d . . . . .
O5 O 0.46316(7) 0.27707(10) 0.62886(5) 0.0203(2) Uani 0.8696(16) 1 d . U P A 1
O8A O 0.42771(8) 0.06394(12) 0.55318(6) 0.0205(2) Uani 0.8696(16) 1 d . U P A 1
O6 O 0.31568(8) 0.26964(11) 0.70112(5) 0.0255(2) Uani 0.8696(16) 1 d . U P A 1
C1 C -0.05931(7) -0.02561(11) 0.65383(5) 0.01439(19) Uani 1 1 d . . . . .
C3 C -0.05877(8) -0.26794(11) 0.64862(6) 0.0205(2) Uani 1 1 d . . . . .
H3 H -0.083663 -0.347728 0.661633 0.025 Uiso 1 1 calc R U . . .
C6 C 0.01144(7) -0.03365(12) 0.61287(6) 0.0187(2) Uani 1 1 d . . . . .
H6 H 0.037167 0.045401 0.599674 0.022 Uiso 1 1 calc R U . . .
C2 C -0.09199(7) -0.14992(11) 0.66998(5) 0.0166(2) Uani 1 1 d . . . . .
H2 H -0.139742 -0.153171 0.697184 0.020 Uiso 1 1 calc R U . . .
C14 C 0.03004(8) 0.30610(13) 0.73394(6) 0.0240(2) Uani 1 1 d D . . . .
H14A H 0.011100 0.397182 0.740047 0.029 Uiso 0.618(2) 1 calc R U P B 1
H14B H 0.095402 0.305544 0.734469 0.029 Uiso 0.618(2) 1 calc R U P B 1
H14C H 0.078623 0.261633 0.713190 0.029 Uiso 0.382(2) 1 calc R U P B 2
H14D H 0.051680 0.392102 0.749168 0.029 Uiso 0.382(2) 1 calc R U P B 2
C13 C 0.00142(9) 0.22528(15) 0.78957(6) 0.0280(3) Uani 1 1 d D . . . .
H13A H 0.035488 0.143119 0.792430 0.034 Uiso 0.618(2) 1 calc R U P B 1
H13B H 0.012708 0.273878 0.829760 0.034 Uiso 0.618(2) 1 calc R U P B 1
H13C H 0.053957 0.177669 0.807403 0.034 Uiso 0.382(2) 1 calc R U P B 2
H13D H -0.016683 0.286163 0.822793 0.034 Uiso 0.382(2) 1 calc R U P B 2
C19 C 0.13775(8) 0.28493(12) 0.52614(6) 0.0203(2) Uani 1 1 d . . . . .
H19A H 0.145243 0.359217 0.497067 0.024 Uiso 1 1 calc R U . . .
H19B H 0.074181 0.275972 0.533708 0.024 Uiso 1 1 calc R U . . .
C25 C 0.22815(8) 0.53275(12) 0.58678(6) 0.0226(2) Uani 1 1 d . . . . .
H25A H 0.214155 0.541655 0.540537 0.027 Uiso 1 1 calc R U . . .
H25B H 0.217424 0.617344 0.607403 0.027 Uiso 1 1 calc R U . . .
C20 C 0.17219(7) 0.16187(12) 0.49793(6) 0.0187(2) Uani 1 1 d . . . . .
H20A H 0.160284 0.087291 0.525876 0.022 Uiso 1 1 calc R U . . .
H20B H 0.141405 0.145960 0.455940 0.022 Uiso 1 1 calc R U . . .
C9 C -0.28812(9) 0.05993(13) 0.71933(7) 0.0275(3) Uani 1 1 d D . . . .
H9AA H -0.286806 -0.027262 0.699479 0.033 Uiso 0.618(2) 1 calc R U P B 1
H9AB H -0.350268 0.081776 0.726849 0.033 Uiso 0.618(2) 1 calc R U P B 1
H9BC H -0.318136 -0.025508 0.715769 0.033 Uiso 0.382(2) 1 calc R U P B 2
H9BD H -0.334910 0.126270 0.722962 0.033 Uiso 0.382(2) 1 calc R U P B 2
C22 C 0.38243(8) 0.28372(12) 0.44488(5) 0.0200(2) Uani 1 1 d . . . . .
H22A H 0.420308 0.205204 0.447098 0.024 Uiso 1 1 calc R U . . .
H22B H 0.398983 0.336281 0.408069 0.024 Uiso 1 1 calc R U . . .
C5 C 0.04587(8) -0.15003(13) 0.59062(6) 0.0238(2) Uani 1 1 d . . . . .
H5 H 0.093503 -0.148048 0.563276 0.029 Uiso 1 1 calc R U . . .
C4 C 0.01083(8) -0.26859(12) 0.60826(6) 0.0240(2) Uani 1 1 d . . . . .
H4 H 0.033724 -0.348114 0.593198 0.029 Uiso 1 1 calc R U . . .
C10 C -0.23280(8) 0.06002(13) 0.78176(6) 0.0245(2) Uani 1 1 d D . . . .
H10A H -0.253976 0.131438 0.808454 0.029 Uiso 0.618(2) 1 calc R U P B 1
H10B H -0.243675 -0.022679 0.804057 0.029 Uiso 0.618(2) 1 calc R U P B 1
H10C H -0.269475 0.084640 0.817199 0.029 Uiso 0.382(2) 1 calc R U P B 2
H10D H -0.207579 -0.027433 0.790505 0.029 Uiso 0.382(2) 1 calc R U P B 2
C23 C 0.37574(9) 0.49187(12) 0.49394(6) 0.0230(2) Uani 1 1 d . . . . .
H23A H 0.315978 0.501212 0.472873 0.028 Uiso 1 1 calc R U . . .
H23B H 0.418760 0.535048 0.467313 0.028 Uiso 1 1 calc R U . . .
C26 C 0.17221(8) 0.42780(12) 0.61414(6) 0.0209(2) Uani 1 1 d . . . . .
H26A H 0.186142 0.421268 0.660484 0.025 Uiso 1 1 calc R U . . .
H26B H 0.108951 0.450815 0.607233 0.025 Uiso 1 1 calc R U . . .
C21 C 0.28698(8) 0.24351(13) 0.43551(5) 0.0220(2) Uani 1 1 d . . . . .
H21A H 0.248610 0.321122 0.430044 0.026 Uiso 1 1 calc R U . . .
H21B H 0.278188 0.188142 0.397251 0.026 Uiso 1 1 calc R U . . .
C18 C -0.20547(8) 0.23862(14) 0.56889(6) 0.0262(3) Uani 1 1 d D U . . .
H18A H -0.251225 0.306348 0.572977 0.031 Uiso 0.618(2) 1 calc R U P B 1
H18B H -0.214647 0.200019 0.526001 0.031 Uiso 0.618(2) 1 calc R U P B 1
H18C H -0.249288 0.297990 0.547614 0.031 Uiso 0.382(2) 1 calc R U P B 2
H18D H -0.202559 0.158769 0.542852 0.031 Uiso 0.382(2) 1 calc R U P B 2
C24 C 0.37863(9) 0.55278(13) 0.55918(7) 0.0266(3) Uani 1 1 d . . . . .
H24A H 0.439119 0.544535 0.579163 0.032 Uiso 1 1 calc R U . . .
H24B H 0.364750 0.646608 0.555048 0.032 Uiso 1 1 calc R U . . .
C17 C -0.11568(11) 0.30370(17) 0.57360(6) 0.0358(3) Uani 1 1 d D U . . .
H17A H -0.120347 0.391380 0.554278 0.043 Uiso 0.618(2) 1 calc R U P B 1
H17B H -0.073625 0.252172 0.549620 0.043 Uiso 0.618(2) 1 calc R U P B 1
H17C H -0.086130 0.282965 0.534189 0.043 Uiso 0.382(2) 1 calc R U P B 2
H17D H -0.125755 0.398850 0.573656 0.043 Uiso 0.382(2) 1 calc R U P B 2
C34 C 0.53110(10) 0.21169(17) 0.59696(8) 0.0190(3) Uani 0.8696(16) 1 d . U P A
1
H34A H 0.588208 0.222055 0.621716 0.023 Uiso 0.8696(16) 1 calc R U P A 1
H34B H 0.536885 0.251601 0.554683 0.023 Uiso 0.8696(16) 1 calc R U P A 1
C28 C 0.3975(3) 0.3297(6) 0.72274(17) 0.0272(7) Uani 0.8696(16) 1 d . U P A 1
H28A H 0.403455 0.325808 0.769698 0.033 Uiso 0.8696(16) 1 calc R U P A 1
H28B H 0.396254 0.422507 0.710148 0.033 Uiso 0.8696(16) 1 calc R U P A 1
C33 C 0.51047(9) 0.06941(13) 0.58910(7) 0.0202(3) Uani 0.8696(16) 1 d . U P A 1
H33A H 0.557071 0.025049 0.566183 0.024 Uiso 0.8696(16) 1 calc R U P A 1
H33B H 0.506011 0.027227 0.630997 0.024 Uiso 0.8696(16) 1 calc R U P A 1
C32 C 0.37910(11) -0.05282(13) 0.56043(8) 0.0236(3) Uani 0.8696(16) 1 d . U P A
1
H32A H 0.419693 -0.128071 0.558920 0.028 Uiso 0.8696(16) 1 calc R U P A 1
H32B H 0.334202 -0.061261 0.524649 0.028 Uiso 0.8696(16) 1 calc R U P A 1
C31 C 0.33365(10) -0.05535(14) 0.62241(8) 0.0254(3) Uani 0.8696(16) 1 d . U P A
1
H31A H 0.297383 -0.135027 0.625166 0.030 Uiso 0.8696(16) 1 calc R U P A 1
H31B H 0.377950 -0.054170 0.658814 0.030 Uiso 0.8696(16) 1 calc R U P A 1
C30 C 0.23763(10) 0.07377(17) 0.68247(8) 0.0245(3) Uani 0.8696(16) 1 d . U P A
1
H30A H 0.224124 -0.012577 0.700293 0.029 Uiso 0.8696(16) 1 calc R U P A 1
H30B H 0.181235 0.121377 0.674769 0.029 Uiso 0.8696(16) 1 calc R U P A 1
C27 C 0.47537(10) 0.26595(15) 0.69639(7) 0.0243(3) Uani 0.8696(16) 1 d . U P A
1
H27A H 0.530620 0.309874 0.711899 0.029 Uiso 0.8696(16) 1 calc R U P A 1
H27B H 0.478649 0.173353 0.709212 0.029 Uiso 0.8696(16) 1 calc R U P A 1
C29 C 0.29693(11) 0.14808(16) 0.72949(7) 0.0277(3) Uani 0.8696(16) 1 d . U P A
1
H29A H 0.267008 0.161699 0.769453 0.033 Uiso 0.8696(16) 1 calc R U P A 1
H29B H 0.352320 0.099198 0.739338 0.033 Uiso 0.8696(16) 1 calc R U P A 1
C16 C -0.08066(14) 0.3156(2) 0.64289(11) 0.0177(4) Uani 0.618(2) 1 d D U P B 1
H16 H -0.102561 0.394213 0.665057 0.021 Uiso 0.618(2) 1 calc R U P B 1
C12 C -0.09487(14) 0.1965(2) 0.77942(9) 0.0181(4) Uani 0.618(2) 1 d D U P B 1
H12 H -0.134285 0.268765 0.792169 0.022 Uiso 0.618(2) 1 calc R U P B 1
C11 C -0.13501(12) 0.07530(19) 0.77732(8) 0.0182(4) Uani 0.618(2) 1 d D U P B 1
H11 H -0.097651 0.000511 0.793063 0.022 Uiso 0.618(2) 1 calc R U P B 1
C15 C -0.00478(12) 0.26210(18) 0.67183(8) 0.0164(4) Uani 0.618(2) 1 d D U P B 1
H15 H 0.039711 0.228560 0.642668 0.020 Uiso 0.618(2) 1 calc R U P B 1
C8 C -0.24985(12) 0.16029(19) 0.67596(10) 0.0180(4) Uani 0.618(2) 1 d D U P B 1
H8 H -0.271615 0.251010 0.682060 0.022 Uiso 0.618(2) 1 calc R U P B 1
C7 C -0.21938(12) 0.1358(2) 0.61649(9) 0.0183(4) Uani 0.618(2) 1 d D U P B 1
H7 H -0.234215 0.047842 0.598592 0.022 Uiso 0.618(2) 1 calc R U P B 1
Li1 Li 0.32813(14) 0.2446(2) 0.58439(11) 0.0235(4) Uani 1 1 d . . . . .
C8A C -0.24779(19) 0.0830(3) 0.65958(16) 0.0207(7) Uani 0.382(2) 1 d D U P B 2
H8A H -0.254274 0.010417 0.628097 0.025 Uiso 0.382(2) 1 calc R U P B 2
C7A C -0.2345(2) 0.2041(3) 0.63384(16) 0.0191(6) Uani 0.382(2) 1 d D U P B 2
H7A H -0.245114 0.275710 0.660819 0.023 Uiso 0.382(2) 1 calc R U P B 2
C12A C -0.0701(2) 0.1305(3) 0.77817(14) 0.0174(6) Uani 0.382(2) 1 d D U P B 2
H12A H -0.055260 0.040590 0.793499 0.021 Uiso 0.382(2) 1 calc R U P B 2
C11A C -0.1595(2) 0.1588(3) 0.77477(14) 0.0172(6) Uani 0.382(2) 1 d D U P B 2
H11A H -0.174498 0.249628 0.787224 0.021 Uiso 0.382(2) 1 calc R U P B 2
C16A C -0.0579(2) 0.2762(3) 0.62305(17) 0.0177(6) Uani 0.382(2) 1 d D U P B 2
H16A H 0.000795 0.247051 0.609039 0.021 Uiso 0.382(2) 1 calc R U P B 2
C15A C -0.05292(19) 0.3241(3) 0.68439(14) 0.0168(6) Uani 0.382(2) 1 d D U P B 2
H15A H -0.091976 0.400141 0.692257 0.020 Uiso 0.382(2) 1 calc R U P B 2
O5A O 0.4304(4) 0.3013(7) 0.6569(3) 0.0183(13) Uani 0.1304(16) 1 d . U P A 2
O6A O 0.2695(5) 0.2283(7) 0.7035(3) 0.0188(13) Uani 0.1304(16) 1 d . U P A 2
C28A C 0.3455(6) 0.2414(8) 0.7462(4) 0.0158(14) Uani 0.1304(16) 1 d . U P A 2
H28C H 0.325870 0.257874 0.789417 0.019 Uiso 0.1304(16) 1 calc R U P A 2
H28D H 0.378494 0.158304 0.747305 0.019 Uiso 0.1304(16) 1 calc R U P A 2
C34A C 0.5077(6) 0.2205(10) 0.6616(4) 0.0210(16) Uani 0.1304(16) 1 d . U P A 2
H34C H 0.500110 0.150081 0.692818 0.025 Uiso 0.1304(16) 1 calc R U P A 2
H34D H 0.559976 0.272757 0.675866 0.025 Uiso 0.1304(16) 1 calc R U P A 2
C30A C 0.2692(6) -0.0034(9) 0.6793(4) 0.0194(15) Uani 0.1304(16) 1 d . U P A 2
H30C H 0.327496 -0.020446 0.701269 0.023 Uiso 0.1304(16) 1 calc R U P A 2
H30D H 0.232324 -0.082526 0.681857 0.023 Uiso 0.1304(16) 1 calc R U P A 2
C31A C 0.3372(7) -0.0548(8) 0.5821(5) 0.0182(14) Uani 0.1304(16) 1 d . U P A 2
H31C H 0.320377 -0.052926 0.536058 0.022 Uiso 0.1304(16) 1 calc R U P A 2
H31D H 0.328294 -0.144730 0.597285 0.022 Uiso 0.1304(16) 1 calc R U P A 2
O10 O 0.4429(5) 0.1064(8) 0.5699(4) 0.0185(13) Uani 0.1304(16) 1 d . U P A 2
C32A C 0.4318(6) -0.0219(9) 0.5916(5) 0.0208(15) Uani 0.1304(16) 1 d . U P A 2
H32C H 0.451056 -0.028515 0.637117 0.025 Uiso 0.1304(16) 1 calc R U P A 2
H32D H 0.467701 -0.082669 0.567354 0.025 Uiso 0.1304(16) 1 calc R U P A 2
C29A C 0.2248(7) 0.1105(9) 0.7092(5) 0.0193(15) Uani 0.1304(16) 1 d . U P A 2
H29C H 0.164389 0.119775 0.689292 0.023 Uiso 0.1304(16) 1 calc R U P A 2
H29D H 0.219339 0.091728 0.754861 0.023 Uiso 0.1304(16) 1 calc R U P A 2
C33A C 0.5210(7) 0.1616(12) 0.5949(5) 0.0184(16) Uani 0.1304(16) 1 d . U P A 2
H33C H 0.540191 0.230661 0.566071 0.022 Uiso 0.1304(16) 1 calc R U P A 2
H33D H 0.567778 0.094394 0.598421 0.022 Uiso 0.1304(16) 1 calc R U P A 2
O7A O 0.2793(12) 0.0311(14) 0.6143(7) 0.017(2) Uani 0.1304(16) 1 d . U P A 2
C27A C 0.4003(19) 0.338(3) 0.7307(11) 0.015(2) Uani 0.1304(16) 1 d . U P A 2
H27C H 0.452656 0.340899 0.760947 0.018 Uiso 0.1304(16) 1 calc R U P A 2
H27D H 0.369764 0.422646 0.730980 0.018 Uiso 0.1304(16) 1 calc R U P A 2


_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 C1 2.0240(11) . ?
Ni1 C16 2.0832(19) . ?
Ni1 C12 2.0866(18) . ?
Ni1 C11 2.1061(18) . ?
Ni1 C15 2.1136(17) . ?
Ni1 C8 2.0562(18) . ?
Ni1 C7 2.0773(18) . ?
Ni1 C8A 2.138(3) . ?
Ni1 C12A 2.051(3) . ?
Ni1 C11A 2.065(3) . ?
Ni1 C16A 2.123(3) . ?
Ni1 C15A 2.109(3) . ?
O2 C20 1.4390(14) . ?
O2 C21 1.4284(14) . ?
O2 Li1 2.261(2) . ?
O1 C19 1.4328(14) . ?
O1 C26 1.4297(14) . ?
O1 Li1 2.211(2) . ?
O3 C22 1.4319(14) . ?
O3 C23 1.4220(14) . ?
O3 Li1 2.387(2) . ?
O7 C31 1.423(2) . ?
O7 C30 1.438(2) . ?
O7 Li1 2.239(4) . ?
O4 C25 1.4257(15) . ?
O4 C24 1.4208(16) . ?
O4 Li1 2.580(3) . ?
O5 C34 1.4301(18) . ?
O5 C27 1.4298(17) . ?
O5 Li1 2.226(2) . ?
O8A C33 1.4280(17) . ?
O8A C32 1.4213(18) . ?
O8A Li1 2.505(3) . ?
O6 C28 1.435(5) . ?
O6 C29 1.4213(19) . ?
O6 Li1 2.493(2) . ?
C1 C6 1.4180(15) . ?
C1 C2 1.4192(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.3981(16) . ?
C3 C4 1.3934(18) . ?
C6 H6 0.9500 . ?
C6 C5 1.3973(16) . ?
C2 H2 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C13 1.5212(18) . ?
C14 C15 1.455(2) . ?
C14 C15A 1.598(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C12 1.492(2) . ?
C13 C12A 1.467(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5043(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5075(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C10 1.5190(19) . ?
C9 C8 1.516(2) . ?
C9 C8A 1.452(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.5063(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.3890(19) . ?
C4 H4 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.499(2) . ?
C10 C11A 1.519(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5097(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C17 1.5144(19) . ?
C18 C7 1.482(2) . ?
C18 C7A 1.505(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C16 1.530(3) . ?
C17 C16A 1.351(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.503(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.486(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.513(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.507(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C15 1.384(3) . ?
C12 H12 1.0000 . ?
C12 C11 1.386(3) . ?
C11 H11 1.0000 . ?
C15 H15 1.0000 . ?
C8 H8 1.0000 . ?
C8 C7 1.385(3) . ?
C7 H7 1.0000 . ?
Li1 O5A 2.191(7) . ?
Li1 O10 2.280(8) . ?
Li1 O7A 2.412(18) . ?
C8A H8A 1.0000 . ?
C8A C7A 1.377(5) . ?
C7A H7A 0.9500 . ?
C12A H12A 1.0000 . ?
C12A C11A 1.384(5) . ?
C11A H11A 1.0000 . ?
C16A H16A 1.0000 . ?
C16A C15A 1.382(5) . ?
C15A H15A 1.0000 . ?
O5A C34A 1.435(11) . ?
O5A C27A 1.69(2) . ?
O6A C28A 1.426(10) . ?
O6A C29A 1.395(11) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C27A 1.34(3) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C33A 1.554(15) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C29A 1.507(14) . ?
C30A O7A 1.431(18) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.475(13) . ?
C31A O7A 1.442(15) . ?
O10 C32A 1.409(12) . ?
O10 C33A 1.388(14) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 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
C1 Ni1 C16 118.44(8) . . ?
C1 Ni1 C12 120.08(7) . . ?
C1 Ni1 C11 96.66(6) . . ?
C1 Ni1 C15 96.54(6) . . ?
C1 Ni1 C8 119.05(6) . . ?
C1 Ni1 C7 94.24(7) . . ?
C1 Ni1 C8A 95.28(10) . . ?
C1 Ni1 C12A 98.46(11) . . ?
C1 Ni1 C11A 122.50(9) . . ?
C1 Ni1 C16A 99.70(11) . . ?
C1 Ni1 C15A 124.20(9) . . ?
C16 Ni1 C12 98.03(9) . . ?
C16 Ni1 C11 136.01(9) . . ?
C16 Ni1 C15 38.50(7) . . ?
C12 Ni1 C11 38.60(8) . . ?
C12 Ni1 C15 83.54(7) . . ?
C11 Ni1 C15 117.71(7) . . ?
C8 Ni1 C16 98.39(8) . . ?
C8 Ni1 C12 98.28(8) . . ?
C8 Ni1 C11 85.12(8) . . ?
C8 Ni1 C15 135.88(7) . . ?
C8 Ni1 C7 39.14(8) . . ?
C7 Ni1 C16 85.73(8) . . ?
C7 Ni1 C12 136.90(8) . . ?
C7 Ni1 C11 119.18(7) . . ?
C7 Ni1 C15 120.08(7) . . ?
C12A Ni1 C8A 118.51(13) . . ?
C12A Ni1 C11A 39.29(13) . . ?
C12A Ni1 C16A 119.86(13) . . ?
C12A Ni1 C15A 85.67(12) . . ?
C11A Ni1 C8A 84.05(12) . . ?
C11A Ni1 C16A 131.98(13) . . ?
C11A Ni1 C15A 95.11(12) . . ?
C16A Ni1 C8A 116.15(13) . . ?
C15A Ni1 C8A 131.20(12) . . ?
C15A Ni1 C16A 38.11(12) . . ?
C20 O2 Li1 107.44(9) . . ?
C21 O2 C20 113.20(9) . . ?
C21 O2 Li1 116.35(9) . . ?
C19 O1 Li1 114.70(9) . . ?
C26 O1 C19 113.95(9) . . ?
C26 O1 Li1 115.90(9) . . ?
C22 O3 Li1 107.24(8) . . ?
C23 O3 C22 113.13(9) . . ?
C23 O3 Li1 116.77(9) . . ?
C31 O7 C30 113.10(19) . . ?
C31 O7 Li1 119.30(17) . . ?
C30 O7 Li1 112.80(14) . . ?
C25 O4 Li1 108.95(9) . . ?
C24 O4 C25 114.59(10) . . ?
C24 O4 Li1 108.07(9) . . ?
C34 O5 Li1 113.64(10) . . ?
C27 O5 C34 112.08(11) . . ?
C27 O5 Li1 118.04(11) . . ?
C33 O8A Li1 110.82(10) . . ?
C32 O8A C33 114.89(11) . . ?
C32 O8A Li1 105.90(10) . . ?
C28 O6 Li1 104.14(16) . . ?
C29 O6 C28 115.8(3) . . ?
C29 O6 Li1 110.69(10) . . ?
C6 C1 Ni1 125.92(8) . . ?
C6 C1 C2 112.36(10) . . ?
C2 C1 Ni1 121.66(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.04(11) . . ?
C1 C6 H6 117.8 . . ?
C5 C6 C1 124.40(11) . . ?
C5 C6 H6 117.8 . . ?
C1 C2 H2 117.7 . . ?
C3 C2 C1 124.54(11) . . ?
C3 C2 H2 117.7 . . ?
H14A C14 H14B 107.5 . . ?
H14C C14 H14D 108.4 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C13 C14 H14C 110.0 . . ?
C13 C14 H14D 110.0 . . ?
C13 C14 C15A 108.58(14) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C15 C14 C13 114.81(12) . . ?
C15A C14 H14C 110.0 . . ?
C15A C14 H14D 110.0 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C14 C13 H13C 107.7 . . ?
C14 C13 H13D 107.7 . . ?
H13A C13 H13B 108.4 . . ?
H13C C13 H13D 107.1 . . ?
C12 C13 C14 108.56(12) . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12A C13 C14 118.54(15) . . ?
C12A C13 H13C 107.7 . . ?
C12A C13 H13D 107.7 . . ?
O1 C19 H19A 110.4 . . ?
O1 C19 H19B 110.4 . . ?
O1 C19 C20 106.54(9) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
O4 C25 H25A 110.5 . . ?
O4 C25 H25B 110.5 . . ?
O4 C25 C26 106.17(10) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
O2 C20 C19 110.03(9) . . ?
O2 C20 H20A 109.7 . . ?
O2 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
H9AA C9 H9AB 108.4 . . ?
H9BC C9 H9BD 106.8 . . ?
C10 C9 H9AA 110.1 . . ?
C10 C9 H9AB 110.1 . . ?
C10 C9 H9BC 107.1 . . ?
C10 C9 H9BD 107.1 . . ?
C8 C9 H9AA 110.1 . . ?
C8 C9 H9AB 110.1 . . ?
C8 C9 C10 108.12(12) . . ?
C8A C9 H9BC 107.1 . . ?
C8A C9 H9BD 107.1 . . ?
C8A C9 C10 120.87(15) . . ?
O3 C22 H22A 109.4 . . ?
O3 C22 H22B 109.4 . . ?
O3 C22 C21 111.13(9) . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.35(11) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.31(11) . . ?
C5 C4 H4 120.8 . . ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
C9 C10 H10C 110.4 . . ?
C9 C10 H10D 110.4 . . ?
H10A C10 H10B 107.4 . . ?
H10C C10 H10D 108.6 . . ?
C11 C10 C9 116.35(12) . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C11A C10 C9 106.64(15) . . ?
C11A C10 H10C 110.4 . . ?
C11A C10 H10D 110.4 . . ?
O3 C23 H23A 110.2 . . ?
O3 C23 H23B 110.2 . . ?
O3 C23 C24 107.42(10) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
O1 C26 C25 110.67(10) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O2 C21 C22 107.02(9) . . ?
O2 C21 H21A 110.3 . . ?
O2 C21 H21B 110.3 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
H18A C18 H18B 107.4 . . ?
H18C C18 H18D 108.1 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18D 109.5 . . ?
C7 C18 H18A 108.4 . . ?
C7 C18 H18B 108.4 . . ?
C7 C18 C17 115.70(12) . . ?
C7A C18 H18C 109.5 . . ?
C7A C18 H18D 109.5 . . ?
C7A C18 C17 110.72(15) . . ?
O4 C24 C23 111.93(10) . . ?
O4 C24 H24A 109.2 . . ?
O4 C24 H24B 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C18 C17 H17C 107.4 . . ?
C18 C17 H17D 107.4 . . ?
C18 C17 C16 110.99(12) . . ?
H17A C17 H17B 108.0 . . ?
H17C C17 H17D 106.9 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16A C17 C18 119.83(17) . . ?
C16A C17 H17C 107.4 . . ?
C16A C17 H17D 107.4 . . ?
O5 C34 H34A 109.4 . . ?
O5 C34 H34B 109.4 . . ?
O5 C34 C33 111.00(13) . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
O6 C28 H28A 109.1 . . ?
O6 C28 H28B 109.1 . . ?
O6 C28 C27 112.4(3) . . ?
H28A C28 H28B 107.8 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
O8A C33 C34 105.51(11) . . ?
O8A C33 H33A 110.6 . . ?
O8A C33 H33B 110.6 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
O8A C32 H32A 109.2 . . ?
O8A C32 H32B 109.2 . . ?
O8A C32 C31 111.86(12) . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
O7 C31 C32 107.01(14) . . ?
O7 C31 H31A 110.3 . . ?
O7 C31 H31B 110.3 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
O7 C30 H30A 109.5 . . ?
O7 C30 H30B 109.5 . . ?
O7 C30 C29 110.85(16) . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
O5 C27 C28 106.1(2) . . ?
O5 C27 H27A 110.5 . . ?
O5 C27 H27B 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
O6 C29 C30 107.16(12) . . ?
O6 C29 H29A 110.3 . . ?
O6 C29 H29B 110.3 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
Ni1 C16 H16 113.9 . . ?
C17 C16 Ni1 104.67(12) . . ?
C17 C16 H16 113.9 . . ?
C15 C16 Ni1 71.94(11) . . ?
C15 C16 C17 128.5(2) . . ?
C15 C16 H16 113.9 . . ?
Ni1 C12 H12 114.1 . . ?
C13 C12 Ni1 106.10(11) . . ?
C13 C12 H12 114.1 . . ?
C11 C12 Ni1 71.46(11) . . ?
C11 C12 C13 127.4(2) . . ?
C11 C12 H12 114.1 . . ?
Ni1 C11 H11 116.2 . . ?
C10 C11 Ni1 106.85(11) . . ?
C10 C11 H11 116.2 . . ?
C12 C11 Ni1 69.93(11) . . ?
C12 C11 C10 121.74(18) . . ?
C12 C11 H11 116.2 . . ?
Ni1 C15 H15 116.0 . . ?
C14 C15 Ni1 108.47(11) . . ?
C14 C15 H15 116.0 . . ?
C16 C15 Ni1 69.56(11) . . ?
C16 C15 C14 121.45(18) . . ?
C16 C15 H15 116.0 . . ?
Ni1 C8 H8 114.6 . . ?
C9 C8 Ni1 107.02(11) . . ?
C9 C8 H8 114.6 . . ?
C7 C8 Ni1 71.25(11) . . ?
C7 C8 C9 125.58(18) . . ?
C7 C8 H8 114.6 . . ?
Ni1 C7 H7 115.3 . . ?
C18 C7 Ni1 108.61(11) . . ?
C18 C7 H7 115.3 . . ?
C8 C7 Ni1 69.61(11) . . ?
C8 C7 C18 123.49(19) . . ?
C8 C7 H7 115.3 . . ?
O2 Li1 O3 72.76(7) . . ?
O2 Li1 O4 113.72(9) . . ?
O2 Li1 O8A 75.88(8) . . ?
O2 Li1 O6 147.47(11) . . ?
O2 Li1 O10 87.9(2) . . ?
O2 Li1 O7A 79.2(4) . . ?
O1 Li1 O2 75.18(7) . . ?
O1 Li1 O3 109.20(9) . . ?
O1 Li1 O7 84.35(10) . . ?
O1 Li1 O4 69.83(7) . . ?
O1 Li1 O5 144.51(12) . . ?
O1 Li1 O8A 143.40(11) . . ?
O1 Li1 O6 80.68(8) . . ?
O1 Li1 O10 156.3(3) . . ?
O1 Li1 O7A 86.9(4) . . ?
O3 Li1 O4 68.60(7) . . ?
O3 Li1 O8A 82.74(8) . . ?
O3 Li1 O6 136.95(10) . . ?
O3 Li1 O7A 142.2(3) . . ?
O7 Li1 O2 84.72(10) . . ?
O7 Li1 O3 149.02(12) . . ?
O7 Li1 O4 141.73(11) . . ?
O7 Li1 O8A 71.10(8) . . ?
O7 Li1 O6 71.36(8) . . ?
O5 Li1 O2 138.06(11) . . ?
O5 Li1 O3 78.53(8) . . ?
O5 Li1 O7 106.91(11) . . ?
O5 Li1 O4 82.10(8) . . ?
O5 Li1 O8A 70.65(7) . . ?
O5 Li1 O6 71.89(7) . . ?
O8A Li1 O4 143.86(10) . . ?
O6 Li1 O4 76.81(7) . . ?
O6 Li1 O8A 114.66(9) . . ?
O5A Li1 O2 159.8(2) . . ?
O5A Li1 O1 124.1(2) . . ?
O5A Li1 O3 93.2(2) . . ?
O5A Li1 O4 72.52(19) . . ?
O5A Li1 O10 75.2(3) . . ?
O5A Li1 O7A 105.9(4) . . ?
O10 Li1 O3 80.5(2) . . ?
O10 Li1 O4 133.3(2) . . ?
O10 Li1 O7A 73.5(4) . . ?
O7A Li1 O4 148.1(3) . . ?
Ni1 C8A H8A 115.1 . . ?
C9 C8A Ni1 105.66(18) . . ?
C9 C8A H8A 115.1 . . ?
C7A C8A Ni1 71.99(18) . . ?
C7A C8A C9 124.7(3) . . ?
C7A C8A H8A 115.1 . . ?
Ni1 C7A H7A 96.1 . . ?
C18 C7A Ni1 103.95(17) . . ?
C18 C7A H7A 115.5 . . ?
C8A C7A Ni1 70.60(18) . . ?
C8A C7A C18 129.0(3) . . ?
C8A C7A H7A 115.5 . . ?
Ni1 C12A H12A 114.3 . . ?
C13 C12A Ni1 108.90(17) . . ?
C13 C12A H12A 114.3 . . ?
C11A C12A Ni1 70.90(18) . . ?
C11A C12A C13 125.5(3) . . ?
C11A C12A H12A 114.3 . . ?
Ni1 C11A H11A 114.8 . . ?
C10 C11A Ni1 108.03(16) . . ?
C10 C11A H11A 114.8 . . ?
C12A C11A Ni1 69.81(17) . . ?
C12A C11A C10 125.0(3) . . ?
C12A C11A H11A 114.8 . . ?
Ni1 C16A H16A 112.5 . . ?
C17 C16A Ni1 109.98(19) . . ?
C17 C16A H16A 112.5 . . ?
C17 C16A C15A 130.2(3) . . ?
C15A C16A Ni1 70.40(18) . . ?
C15A C16A H16A 112.5 . . ?
Ni1 C15A H15A 115.7 . . ?
C14 C15A Ni1 103.13(15) . . ?
C14 C15A H15A 115.7 . . ?
C16A C15A Ni1 71.49(17) . . ?
C16A C15A C14 124.7(3) . . ?
C16A C15A H15A 115.7 . . ?
C34A O5A Li1 115.8(5) . . ?
C34A O5A C27A 109.1(12) . . ?
C27A O5A Li1 118.9(11) . . ?
C29A O6A C28A 114.0(7) . . ?
O6A C28A H28C 108.8 . . ?
O6A C28A H28D 108.8 . . ?
H28C C28A H28D 107.7 . . ?
C27A C28A O6A 113.9(14) . . ?
C27A C28A H28C 108.8 . . ?
C27A C28A H28D 108.8 . . ?
O5A C34A H34C 110.1 . . ?
O5A C34A H34D 110.1 . . ?
O5A C34A C33A 108.2(7) . . ?
H34C C34A H34D 108.4 . . ?
C33A C34A H34C 110.1 . . ?
C33A C34A H34D 110.1 . . ?
H30C C30A H30D 108.6 . . ?
C29A C30A H30C 110.4 . . ?
C29A C30A H30D 110.4 . . ?
O7A C30A H30C 110.4 . . ?
O7A C30A H30D 110.4 . . ?
O7A C30A C29A 106.5(8) . . ?
H31C C31A H31D 107.6 . . ?
C32A C31A H31C 108.7 . . ?
C32A C31A H31D 108.7 . . ?
O7A C31A H31C 108.7 . . ?
O7A C31A H31D 108.7 . . ?
O7A C31A C32A 114.1(10) . . ?
C32A O10 Li1 115.7(6) . . ?
C33A O10 Li1 109.6(7) . . ?
C33A O10 C32A 112.0(8) . . ?
C31A C32A H32C 110.2 . . ?
C31A C32A H32D 110.2 . . ?
O10 C32A C31A 107.8(7) . . ?
O10 C32A H32C 110.2 . . ?
O10 C32A H32D 110.2 . . ?
H32C C32A H32D 108.5 . . ?
O6A C29A C30A 114.1(8) . . ?
O6A C29A H29C 108.7 . . ?
O6A C29A H29D 108.7 . . ?
C30A C29A H29C 108.7 . . ?
C30A C29A H29D 108.7 . . ?
H29C C29A H29D 107.6 . . ?
C34A C33A H33C 109.6 . . ?
C34A C33A H33D 109.6 . . ?
O10 C33A C34A 110.5(8) . . ?
O10 C33A H33C 109.6 . . ?
O10 C33A H33D 109.6 . . ?
H33C C33A H33D 108.1 . . ?
C30A O7A Li1 121.8(9) . . ?
C30A O7A C31A 113.7(12) . . ?
C31A O7A Li1 103.3(10) . . ?
O5A C27A H27C 110.7 . . ?
O5A C27A H27D 110.7 . . ?
C28A C27A O5A 105.4(18) . . ?
C28A C27A H27C 110.7 . . ?
C28A C27A H27D 110.7 . . ?
H27C C27A H27D 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 C1 C6 C5 -177.43(9) . . . . ?
Ni1 C1 C2 C3 177.75(9) . . . . ?
Ni1 C16 C15 C14 -99.69(15) . . . . ?
Ni1 C12 C11 C10 -97.88(16) . . . . ?
Ni1 C8 C7 C18 -99.34(16) . . . . ?
Ni1 C8A C7A C18 92.5(3) . . . . ?
Ni1 C12A C11A C10 98.3(3) . . . . ?
Ni1 C16A C15A C14 93.4(2) . . . . ?
O1 C19 C20 O2 -56.40(12) . . . . ?
O3 C22 C21 O2 -56.82(13) . . . . ?
O3 C23 C24 O4 -59.84(14) . . . . ?
O7 C30 C29 O6 57.95(18) . . . . ?
O4 C25 C26 O1 -59.58(12) . . . . ?
O5 C34 C33 O8A 59.08(15) . . . . ?
O8A C32 C31 O7 56.5(2) . . . . ?
O6 C28 C27 O5 59.8(4) . . . . ?
C1 C6 C5 C4 0.09(19) . . . . ?
C6 C1 C2 C3 0.27(15) . . . . ?
C6 C5 C4 C3 -0.25(19) . . . . ?
C2 C1 C6 C5 -0.09(16) . . . . ?
C2 C3 C4 C5 0.42(18) . . . . ?
C14 C13 C12 Ni1 44.95(17) . . . . ?
C14 C13 C12 C11 123.65(19) . . . . ?
C14 C13 C12A Ni1 -1.6(3) . . . . ?
C14 C13 C12A C11A -81.2(3) . . . . ?
C13 C14 C15 Ni1 18.41(16) . . . . ?
C13 C14 C15 C16 95.27(19) . . . . ?
C13 C14 C15A Ni1 -39.74(17) . . . . ?
C13 C14 C15A C16A -116.1(3) . . . . ?
C13 C12 C11 Ni1 -96.43(17) . . . . ?
C13 C12 C11 C10 165.69(15) . . . . ?
C13 C12A C11A Ni1 100.0(3) . . . . ?
C13 C12A C11A C10 -161.6(2) . . . . ?
C19 O1 C26 C25 -84.17(12) . . . . ?
C25 O4 C24 C23 -77.84(14) . . . . ?
C20 O2 C21 C22 162.28(9) . . . . ?
C9 C10 C11 Ni1 14.58(16) . . . . ?
C9 C10 C11 C12 91.04(19) . . . . ?
C9 C10 C11A Ni1 -40.55(19) . . . . ?
C9 C10 C11A C12A -118.1(3) . . . . ?
C9 C8 C7 Ni1 -97.89(17) . . . . ?
C9 C8 C7 C18 162.76(15) . . . . ?
C9 C8A C7A Ni1 96.9(3) . . . . ?
C9 C8A C7A C18 -170.6(2) . . . . ?
C22 O3 C23 C24 169.92(10) . . . . ?
C4 C3 C2 C1 -0.46(18) . . . . ?
C10 C9 C8 Ni1 43.03(15) . . . . ?
C10 C9 C8 C7 121.83(18) . . . . ?
C10 C9 C8A Ni1 -8.4(2) . . . . ?
C10 C9 C8A C7A -87.0(3) . . . . ?
C23 O3 C22 C21 -82.97(12) . . . . ?
C26 O1 C19 C20 172.00(9) . . . . ?
C21 O2 C20 C19 -80.65(12) . . . . ?
C18 C17 C16 Ni1 40.30(18) . . . . ?
C18 C17 C16 C15 118.7(2) . . . . ?
C18 C17 C16A Ni1 -0.3(3) . . . . ?
C18 C17 C16A C15A -81.1(4) . . . . ?
C24 O4 C25 C26 159.34(10) . . . . ?
C17 C18 C7 Ni1 10.05(19) . . . . ?
C17 C18 C7 C8 87.5(2) . . . . ?
C17 C18 C7A Ni1 -38.4(2) . . . . ?
C17 C18 C7A C8A -114.6(3) . . . . ?
C17 C16 C15 Ni1 -94.65(19) . . . . ?
C17 C16 C15 C14 165.66(16) . . . . ?
C17 C16A C15A Ni1 100.0(3) . . . . ?
C17 C16A C15A C14 -166.6(2) . . . . ?
C34 O5 C27 C28 -176.2(3) . . . . ?
C28 O6 C29 C30 -153.47(19) . . . . ?
C33 O8A C32 C31 77.37(16) . . . . ?
C32 O8A C33 C34 -156.79(13) . . . . ?
C31 O7 C30 C29 87.2(2) . . . . ?
C30 O7 C31 C32 -174.74(18) . . . . ?
C27 O5 C34 C33 84.12(14) . . . . ?
C29 O6 C28 C27 75.1(3) . . . . ?
C15 C14 C13 C12 -43.47(19) . . . . ?
C8 C9 C10 C11 -39.04(18) . . . . ?
C7 C18 C17 C16 -34.9(2) . . . . ?
Li1 O2 C20 C19 49.21(11) . . . . ?
Li1 O2 C21 C22 37.09(13) . . . . ?
Li1 O1 C19 C20 35.07(12) . . . . ?
Li1 O1 C26 C25 52.22(13) . . . . ?
Li1 O3 C22 C21 47.22(12) . . . . ?
Li1 O3 C23 C24 44.72(13) . . . . ?
Li1 O7 C31 C32 -38.5(2) . . . . ?
Li1 O7 C30 C29 -51.98(19) . . . . ?
Li1 O4 C25 C26 38.15(12) . . . . ?
Li1 O4 C24 C23 43.83(13) . . . . ?
Li1 O5 C34 C33 -52.87(15) . . . . ?
Li1 O5 C27 C28 -41.2(3) . . . . ?
Li1 O8A C33 C34 -36.82(14) . . . . ?
Li1 O8A C32 C31 -45.29(14) . . . . ?
Li1 O6 C28 C27 -46.6(4) . . . . ?
Li1 O6 C29 C30 -35.28(15) . . . . ?
Li1 O5A C34A C33A 29.2(9) . . . . ?
Li1 O5A C27A C28A 47(2) . . . . ?
Li1 O10 C32A C31A 33.7(10) . . . . ?
Li1 O10 C33A C34A 45.3(9) . . . . ?
C8A C9 C10 C11A 33.2(2) . . . . ?
C7A C18 C17 C16A 28.0(3) . . . . ?
C15A C14 C13 C12A 29.1(3) . . . . ?
O5A C34A C33A O10 -49.9(11) . . . . ?
O6A C28A C27A O5A -59(2) . . . . ?
C28A O6A C29A C30A -76.7(10) . . . . ?
C34A O5A C27A C28A -89.0(18) . . . . ?
C32A C31A O7A Li1 49.4(11) . . . . ?
C32A C31A O7A C30A -84.6(15) . . . . ?
C32A O10 C33A C34A -84.5(10) . . . . ?
C29A O6A C28A C27A 164.2(14) . . . . ?
C29A C30A O7A Li1 42.9(13) . . . . ?
C29A C30A O7A C31A 167.5(11) . . . . ?
C33A O10 C32A C31A 160.2(9) . . . . ?
O7A C30A C29A O6A -55.7(12) . . . . ?
O7A C31A C32A O10 -58.2(13) . . . . ?
C27A O5A C34A C33A 166.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.924
####################################################################### 
# 
# 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_23EH067_AMB-1026
_database_code_depnum_ccdc_archive 'CCDC 2326088'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_date             2023-07-02T10:59:59-00:00

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

_chemical_formula_moiety         'C42 H52 Li2 Ni O4'
_chemical_formula_sum            'C42 H52 Li2 Ni O4'
_chemical_formula_weight         693.42

#----------------------------------------------------------------------------#
#                   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                   23.83845(18)
_cell_length_b                   10.06099(9)
_cell_length_c                   31.2245(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.8991(8)
_cell_angle_gamma                90
_cell_volume                     7479.25(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    28645
_cell_measurement_theta_min      3.702
_cell_measurement_theta_max      78.601

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

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.1366
1 -1 1 0.1181
-1 -1 1 0.1424
1 1 -1 0.1354
-1 0 -1 0.0421
1 0 1 0.0149
0 0 1 0.024
0 0 -1 0.0166
-1 -1 -1 0.1365
1 1 1 0.1315
1 0 -1 0.0128
-1 0 1 0.0467
0 -1 -1 0.1381
-1 1 1 0.1309
1 0 0 0.0121
-1 0 0 0.05
-1 1 0 0.131
-13 3 -5 0.0654
13 -4 -1 0.0721
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
-0.0010 -0.9992 0.9992 -0.0081 -0.1068 0.1198
0.9986 -0.9992 0.9994 -0.0317 -0.1517 0.0797
-1.0005 -0.9993 0.9990 0.0155 -0.0620 0.1600
1.0005 0.9993 -0.9990 -0.0155 0.0620 -0.1600
-0.9992 -0.0001 -0.9998 -0.0185 0.0707 0.0401
0.9992 0.0001 0.9998 0.0185 -0.0707 -0.0401
-0.0004 0.0001 0.9996 0.0421 -0.0259 0.0001
0.0004 -0.0001 -0.9996 -0.0421 0.0259 -0.0001
-0.9997 -0.9994 -1.0003 -0.0686 -0.0103 0.1599
0.9997 0.9994 1.0003 0.0686 0.0103 -0.1599
1.0000 0.0000 -0.9995 -0.0657 -0.0190 -0.0403
-1.0000 -0.0000 0.9995 0.0657 0.0190 0.0403
-0.0001 -0.9994 -1.0001 -0.0922 -0.0551 0.1197
-0.9994 0.9993 0.9999 0.1159 0.0999 -0.0795
0.9996 0.0001 0.0002 -0.0236 -0.0448 -0.0402
-0.9996 -0.0001 -0.0002 0.0236 0.0448 0.0402
-0.9990 0.9992 0.0003 0.0738 0.1258 -0.0796
-12.9907 2.9967 -4.9993 0.2471 0.9549 0.1627
12.9926 -3.9964 -0.9990 -0.5498 -0.8808 -0.0434

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

_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.75
_shelx_estimated_absorpt_T_max   0.958
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.049
_oxdiff_exptl_absorpt_empirical_full_min 0.661

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0236385
_diffrn_orient_matrix_ub_12      0.0501943
_diffrn_orient_matrix_ub_13      0.0420812
_diffrn_orient_matrix_ub_21      -0.0448411
_diffrn_orient_matrix_ub_22      0.0810782
_diffrn_orient_matrix_ub_23      -0.0258919
_diffrn_orient_matrix_ub_31      -0.0401955
_diffrn_orient_matrix_ub_32      -0.1198301
_diffrn_orient_matrix_ub_33      0.0000706
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_number            75114
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         74.478
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             7639
_reflns_number_gt                6277
_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    -58.00  25.00   0.50    4.00    --  -47.66  51.00 131.00  166
  2  ω    -24.00  58.00   0.50    4.00    --   47.66 -51.00 -14.00  164
  3  ω     34.00 120.00   0.50    4.00    --   47.66  51.00 131.00  172
  4  ω    -58.00 -19.00   0.50   15.00    --  -91.75  51.00 131.00   78
  5  ω   -163.00 -78.00   0.50   15.00    --  -91.75 -51.00 -14.00  170
  6  ω    100.00 178.00   0.50   15.00    --  113.25  51.00 131.00  156
  7  ω   -119.00 -34.00   0.50    4.00    --  -47.66 -51.00 -14.00  170
  8  ω    -27.00  26.00   0.50    4.00    --   47.66 -19.00-120.00  106
  9  ω     33.00 120.00   0.50    4.00    --   47.66  57.00-120.00  174
 10  ω     34.00  93.00   0.50    4.00    --   47.66-125.00-180.00  118
 11  ω    -27.00  26.00   0.50    4.00    --   47.66 -19.00   0.00  106
 12  ω    -27.00  26.00   0.50    4.00    --   47.66 -19.00-180.00  106
 13  ω   -163.00 -79.00   0.50   15.00    --  -91.75 -45.00 -60.00  168
 14  ω   -163.00 -74.00   0.50   15.00    --  -91.75 -64.00-153.79  178
 15  ω   -163.00 -69.00   0.50   15.00    --  -91.75 -77.00 -90.00  188
 16  ω   -163.00 -75.00   0.50   15.00    --  -91.75 -61.00-122.75  176
 17  ω   -163.00 -74.00   0.50   15.00    --  -91.75 -64.00 178.95  178
 18  ω   -138.00 -74.00   0.50   15.00    --  -91.75 -65.00 -85.51  128
 19  ω    -48.00 -21.00   0.50   15.00    --  -91.75  45.00 -60.00   54
 20  ω   -106.00 -80.00   0.50   15.00    --  -91.75 -56.00-135.55   52
 21  ω    -97.00 -71.00   0.50   15.00    --  -91.75 -72.00-176.29   52
 22  ω    -67.00 -42.00   0.50   15.00    --  -91.75  61.00  90.00   50
 23  ω     43.00  69.00   0.50   15.00    --  113.25 -61.00   0.00   52
 24  ω     51.00 104.00   0.50   15.00    --  113.25 -77.00 -90.00  106
 25  ω    131.00 174.00   0.50   15.00    --  113.25  77.00-180.00   86
 26  ω     97.00 176.00   0.50   15.00    --  113.25  61.00-150.00  158
 27  ω    136.00 167.00   0.50   15.00    --  113.25  61.00  30.00   62
 28  ω    100.00 132.00   0.50   15.00    --  113.25  61.00  30.00   64
 29  ω     67.00 108.00   0.50   15.00    --  113.25-111.00  12.49   82
 30  ω    102.00 131.00   0.50   15.00    --  113.25  45.00  90.00   58
 31  ω    143.00 177.00   0.50   15.00    --  113.25  45.00  90.00   68
 32  ω     47.00  94.00   0.50   15.00    --  113.25 -77.00 -30.00   94
 33  ω    102.00 134.00   0.50   15.00    --  113.25  61.00   0.00   64
 34  ω    141.00 178.00   0.50   15.00    --  113.25  61.00   0.00   74
 35  ω     42.00  67.00   0.50   15.00    --  113.25 -61.00  60.00   50
 36  ω    102.00 128.00   0.50   15.00    --  113.25  77.00-180.00   52
 37  ω     42.00  67.00   0.50   15.00    --  113.25 -61.00-180.00   50
 38  ω     42.00  67.00   0.50   15.00    --  113.25 -61.00 150.00   50
 39  ω     43.00  95.00   0.50   15.00    --  113.25 -77.00  90.00  104
 40  ω     44.00  69.00   0.50   15.00    --  113.25 -61.00  30.00   50
 41  ω    111.00 150.00   0.50   15.00    --  113.25  61.00-120.00   78
 42  ω     91.00 125.00   0.50   15.00    --  113.25  77.00-120.00   68
 43  ω    117.00 142.00   0.50   15.00    --  113.25 125.00-180.00   50
 44  ω     47.00 102.00   0.50   15.00    --  113.25-119.00-104.29  110
 45  ω     42.00  71.00   0.50   15.00    --  113.25 -61.00 120.00   58
 46  ω    129.00 170.00   0.50   15.00    --  113.25  77.00-120.00   82
 47  ω     91.00 156.00   0.50   15.00    --  113.25  77.00 -30.00  130
 48  ω     81.00 111.00   0.50   15.00    --  113.25-125.00 -60.00   60
 49  ω     46.00  74.00   0.50   15.00    --  113.25-125.00 -60.00   56
 50  ω     43.00  98.00   0.50   15.00    --  113.25 -77.00 150.00  110
 51  ω    112.00 164.00   0.50   15.00    --  113.25  77.00 150.00  104
 52  ω    108.00 171.00   0.50   15.00    --  113.25  45.00-120.00  126
 53  ω     96.00 168.00   0.50   15.00    --  113.25  73.00 175.47  144
 54  ω    124.00 176.00   0.50   15.00    --  113.25  45.00 -60.00  104
 55  ω     42.00  67.00   0.50   15.00    --  113.25 -61.00 -60.00   50
 56  ω    115.00 149.00   0.50   15.00    --  113.25 125.00   0.00   68
 57  ω     92.00 142.00   0.50   15.00    --  113.25  77.00 -90.00  100
 58  ω     77.00 102.00   0.50   15.00    --  113.25-103.00 156.84   50
 59  ω    144.00 169.00   0.50   15.00    --  113.25  77.00 -60.00   50
 60  ω    107.00 178.00   0.50   15.00    --  113.25  45.00  60.00  142
 61  ω     91.00 126.00   0.50   15.00    --  113.25  77.00 -60.00   70
 62  ω    137.00 163.00   0.50   15.00    --  113.25  45.00-150.00   52
 63  ω     98.00 134.00   0.50   15.00    --  113.25  61.00 -90.00   72
 64  ω    138.00 164.00   0.50   15.00    --  113.25  45.00 -90.00   52
 65  ω     44.00  71.00   0.50   15.00    --  113.25 -94.00  90.00   54
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2019/2
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+3.8950P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7639
_refine_ls_number_parameters     548
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.126
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.038

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O3A-C38A \\sim O3-C35A \\sim O3A-C35 \\sim O3-C38
 with sigma of 0.002
 C36-C35 \\sim C36A-C35A \\sim C38A-C37A \\sim C38-C37
 with sigma of 0.002
 C37-C36A \\sim C37A-C36
 with sigma of 0.002
3. Rigid bond restraints
 O3, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O3A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O2, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C33, C32, C31, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42A, C41A, C40, C39, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, C42, O4, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C37A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38A)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C33A)
\\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 FVAR(1)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C33A)=
 Sof(H33C)=Sof(H33D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(O3A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C36)=
 Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=1-FVAR(3)
 Sof(O3)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=Sof(C35A)=Sof(H35C)=Sof(H35D)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C26(H26)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,
 H32B), C39(H39A,H39B), C31(H31A,H31B), C40(H40A,H40B), C40(H40C,H40D),
 C34(H34A,H34B), C33(H33A,H33B), C38(H38A,H38B), C36A(H36A,H36B), C42(H42A,
 H42B), C41(H41A,H41B), C41A(H41C,H41D), C42A(H42C,H42D), C35(H35A,H35B),
 C37(H37A,H37B), C35A(H35C,H35D), C38A(H38C,H38D), C36(H36C,H36D), C37A(H37C,
 H37D), C31A(H31C,H31D), C34A(H34C,H34D), C33A(H33C,H33D), C32A(H32C,H32D)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C8(H8), C17(H17), C22(H22), C6(H6), C2(H2), C24(H24),
 C5(H5), C12(H12), C3(H3), C19(H19), C21(H21), C4(H4), C9(H9), C20(H20),
 C10(H10), C11(H11)
;

#----------------------------------------------------------------------------#
#                   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 0.32844(2) 0.49792(2) 0.41351(2) 0.04240(10) Uani 1 1 d . . . . .
O1 O 0.35478(5) 0.50097(12) 0.52644(4) 0.0549(3) Uani 1 1 d . . . . .
O2 O 0.39417(6) 0.22202(14) 0.50599(5) 0.0662(4) Uani 1 1 d . U . . .
O4 O 0.36353(10) 0.47306(18) 0.29779(5) 0.0893(5) Uani 1 1 d . U . . .
O3 O 0.4595(2) 0.6260(4) 0.3297(2) 0.0847(14) Uani 0.690(7) 1 d D U P A 1
C7 C 0.33430(7) 0.67616(17) 0.39001(5) 0.0457(4) Uani 1 1 d . . . . .
C25 C 0.21101(6) 0.47771(16) 0.38536(6) 0.0425(3) Uani 1 1 d . . . . .
C16 C 0.21563(6) 0.36709(16) 0.35654(6) 0.0465(4) Uani 1 1 d . . . . .
C18 C 0.14728(7) 0.46960(19) 0.30588(6) 0.0504(4) Uani 1 1 d . . . . .
C26 C 0.24725(7) 0.48336(16) 0.42420(6) 0.0455(4) Uani 1 1 d . . . . .
H26 H 0.233749 0.541262 0.447585 0.055 Uiso 1 1 calc R U . . .
C13 C 0.27819(7) 0.36441(18) 0.43835(6) 0.0502(4) Uani 1 1 d . . . . .
C23 C 0.13919(6) 0.57396(17) 0.33559(6) 0.0469(4) Uani 1 1 d . . . . .
C15 C 0.25098(7) 0.25654(17) 0.37037(7) 0.0549(4) Uani 1 1 d . . . . .
H15 H 0.255287 0.183714 0.351446 0.066 Uiso 1 1 calc R U . . .
C14 C 0.27785(7) 0.25418(17) 0.40921(7) 0.0550(4) Uani 1 1 d . . . . .
H14 H 0.297563 0.175765 0.417801 0.066 Uiso 1 1 calc R U . . .
C1 C 0.40522(7) 0.42612(16) 0.41535(5) 0.0444(3) Uani 1 1 d . . . . .
C8 C 0.30429(7) 0.72439(19) 0.35319(6) 0.0521(4) Uani 1 1 d . . . . .
H8 H 0.27978 0.66533 0.33761 0.063 Uiso 1 1 calc R U . . .
C17 C 0.18523(7) 0.36702(19) 0.31795(6) 0.0532(4) Uani 1 1 d . . . . .
H17 H 0.189941 0.295253 0.29869 0.064 Uiso 1 1 calc R U . . .
C22 C 0.09795(7) 0.6719(2) 0.32488(7) 0.0572(4) Uani 1 1 d . . . . .
H22 H 0.091659 0.7417 0.344571 0.069 Uiso 1 1 calc R U . . .
C6 C 0.45172(7) 0.47992(19) 0.43965(6) 0.0504(4) Uani 1 1 d . . . . .
H6 H 0.446495 0.560237 0.45494 0.06 Uiso 1 1 calc R U . . .
C2 C 0.41868(8) 0.30862(18) 0.39325(6) 0.0522(4) Uani 1 1 d . . . . .
H2 H 0.389622 0.266359 0.376341 0.063 Uiso 1 1 calc R U . . .
C24 C 0.17205(6) 0.57526(17) 0.37438(5) 0.0453(4) Uani 1 1 d . . . . .
H24 H 0.167211 0.646363 0.393864 0.054 Uiso 1 1 calc R U . . .
C5 C 0.50470(7) 0.4209(2) 0.44222(6) 0.0609(5) Uani 1 1 d . . . . .
H5 H 0.534027 0.459915 0.459713 0.073 Uiso 1 1 calc R U . . .
C12 C 0.36835(9) 0.77343(19) 0.41078(7) 0.0608(5) Uani 1 1 d . . . . .
H12 H 0.390094 0.748051 0.435785 0.073 Uiso 1 1 calc R U . . .
C3 C 0.47172(8) 0.2511(2) 0.39470(7) 0.0610(5) Uani 1 1 d . . . . .
H3 H 0.478277 0.173258 0.378459 0.073 Uiso 1 1 calc R U . . .
C19 C 0.11582(9) 0.4710(2) 0.26618(7) 0.0650(5) Uani 1 1 d . . . . .
H19 H 0.12216 0.403814 0.24561 0.078 Uiso 1 1 calc R U . . .
C21 C 0.06705(8) 0.6677(2) 0.28665(7) 0.0677(5) Uani 1 1 d . . . . .
H21 H 0.039126 0.733188 0.280332 0.081 Uiso 1 1 calc R U . . .
C4 C 0.51489(8) 0.3070(2) 0.41976(7) 0.0628(5) Uani 1 1 d . . . . .
H4 H 0.551087 0.267293 0.421404 0.075 Uiso 1 1 calc R U . . .
C9 C 0.30886(8) 0.8544(2) 0.33855(7) 0.0628(5) Uani 1 1 d . . . . .
H9 H 0.288393 0.881011 0.313089 0.075 Uiso 1 1 calc R U . . .
C30 C 0.32754(9) 0.62843(19) 0.51959(7) 0.0630(5) Uani 1 1 d . . . . .
H30A H 0.31444 0.639108 0.489187 0.076 Uiso 1 1 calc R U . . .
H30B H 0.353555 0.70208 0.527565 0.076 Uiso 1 1 calc R U . . .
C20 C 0.07662(9) 0.5669(3) 0.25686(7) 0.0712(6) Uani 1 1 d . . . . .
H20 H 0.055743 0.565314 0.230135 0.085 Uiso 1 1 calc R U . . .
C10 C 0.34263(9) 0.9449(2) 0.36052(8) 0.0660(5) Uani 1 1 d . . . . .
H10 H 0.345468 1.033813 0.350618 0.079 Uiso 1 1 calc R U . . .
C11 C 0.37207(10) 0.9042(2) 0.39694(7) 0.0689(5) Uani 1 1 d . . . . .
H11 H 0.395134 0.965645 0.412814 0.083 Uiso 1 1 calc R U . . .
C27 C 0.34354(11) 0.4561(3) 0.56903(8) 0.0775(6) Uani 1 1 d . . . . .
H27A H 0.378776 0.451865 0.587166 0.093 Uiso 1 1 calc R U . . .
H27B H 0.326321 0.366507 0.56792 0.093 Uiso 1 1 calc R U . . .
C28 C 0.30344(12) 0.5560(2) 0.58705(8) 0.0787(7) Uani 1 1 d . . . . .
H28A H 0.273704 0.510893 0.602626 0.094 Uiso 1 1 calc R U . . .
H28B H 0.323629 0.618926 0.606735 0.094 Uiso 1 1 calc R U . . .
C29 C 0.27911(10) 0.6264(2) 0.54795(9) 0.0759(6) Uani 1 1 d . . . . .
H29A H 0.246908 0.57678 0.53459 0.091 Uiso 1 1 calc R U . . .
H29B H 0.266867 0.717571 0.554925 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3938(12) 0.012(2) 0.5281(8) 0.087(4) Uani 0.225(9) 1 d . U P B 1
H32A H 0.388829 -0.030919 0.556154 0.104 Uiso 0.225(9) 1 calc R U P B 1
H32B H 0.382368 -0.051795 0.505135 0.104 Uiso 0.225(9) 1 calc R U P B 1
C39 C 0.34286(13) 0.3436(3) 0.28928(9) 0.0881(7) Uani 1 1 d . U . . .
H39A H 0.319279 0.313794 0.312654 0.106 Uiso 1 1 calc R U . . .
H39B H 0.374434 0.280379 0.287139 0.106 Uiso 1 1 calc R U . . .
C31 C 0.3603(5) 0.1293(16) 0.5243(6) 0.072(3) Uani 0.225(9) 1 d . U P B 1
H31A H 0.325995 0.113051 0.505763 0.087 Uiso 0.225(9) 1 calc R U P B 1
H31B H 0.349078 0.159553 0.552759 0.087 Uiso 0.225(9) 1 calc R U P B 1
C40 C 0.30849(13) 0.3489(3) 0.24741(9) 0.0953(7) Uani 1 1 d . U . . .
H40A H 0.32748 0.301281 0.224474 0.114 Uiso 0.445(12) 1 calc R U P C 1
H40B H 0.270733 0.309999 0.250375 0.114 Uiso 0.445(12) 1 calc R U P C 1
H40C H 0.268328 0.365126 0.252204 0.114 Uiso 0.555(12) 1 calc R U P C 2
H40D H 0.312074 0.265443 0.23097 0.114 Uiso 0.555(12) 1 calc R U P C 2
C34 C 0.4488(6) 0.1745(17) 0.5092(6) 0.074(3) Uani 0.225(9) 1 d . U P B 1
H34A H 0.464802 0.176358 0.480511 0.089 Uiso 0.225(9) 1 calc R U P B 1
H34B H 0.472001 0.232937 0.52844 0.089 Uiso 0.225(9) 1 calc R U P B 1
C33 C 0.4505(7) 0.0497(17) 0.5245(8) 0.098(4) Uani 0.225(9) 1 d . U P B 1
H33A H 0.471032 0.046469 0.552794 0.118 Uiso 0.225(9) 1 calc R U P B 1
H33B H 0.469279 -0.010318 0.504553 0.118 Uiso 0.225(9) 1 calc R U P B 1
C38 C 0.46290(13) 0.7632(4) 0.31708(14) 0.0752(11) Uani 0.690(7) 1 d D U P A 1
H38A H 0.428657 0.81187 0.32456 0.09 Uiso 0.690(7) 1 calc R U P A 1
H38B H 0.467066 0.770547 0.285783 0.09 Uiso 0.690(7) 1 calc R U P A 1
C36A C 0.5530(2) 0.7048(6) 0.3403(2) 0.1140(19) Uani 0.690(7) 1 d D U P A 1
H36A H 0.576591 0.710829 0.315104 0.137 Uiso 0.690(7) 1 calc R U P A 1
H36B H 0.577815 0.70344 0.366679 0.137 Uiso 0.690(7) 1 calc R U P A 1
C42 C 0.3702(5) 0.5401(11) 0.2588(3) 0.094(2) Uani 0.445(12) 1 d . U P C 1
H42A H 0.401177 0.503846 0.242347 0.113 Uiso 0.445(12) 1 calc R U P C 1
H42B H 0.374347 0.637458 0.262349 0.113 Uiso 0.445(12) 1 calc R U P C 1
Li2 Li 0.39199(14) 0.5477(4) 0.35153(11) 0.0607(8) Uani 1 1 d . . . . .
C41 C 0.3049(6) 0.4938(10) 0.2384(4) 0.109(3) Uani 0.445(12) 1 d . U P C 1
H41A H 0.274459 0.536914 0.253752 0.13 Uiso 0.445(12) 1 calc R U P C 1
H41B H 0.299902 0.512463 0.207311 0.13 Uiso 0.445(12) 1 calc R U P C 1
Li1 Li 0.36978(12) 0.3841(3) 0.47947(10) 0.0530(7) Uani 1 1 d . . . . .
H13 H 0.2809(8) 0.342(2) 0.4693(7) 0.055(5) Uiso 1 1 d . . . . .
C41A C 0.3347(4) 0.4669(6) 0.22418(18) 0.0847(15) Uani 0.555(12) 1 d . U P C 2
H41C H 0.371246 0.443868 0.212483 0.102 Uiso 0.555(12) 1 calc R U P C 2
H41D H 0.309086 0.503348 0.201128 0.102 Uiso 0.555(12) 1 calc R U P C 2
C42A C 0.3408(5) 0.5564(8) 0.2612(2) 0.101(2) Uani 0.555(12) 1 d . U P C 2
H42C H 0.304083 0.595094 0.267819 0.121 Uiso 0.555(12) 1 calc R U P C 2
H42D H 0.367105 0.629668 0.255355 0.121 Uiso 0.555(12) 1 calc R U P C 2
C35 C 0.5036(5) 0.5604(11) 0.3206(4) 0.080(3) Uani 0.310(7) 1 d D U P A 2
H35A H 0.495454 0.53626 0.290144 0.096 Uiso 0.310(7) 1 calc R U P A 2
H35B H 0.511482 0.479192 0.337741 0.096 Uiso 0.310(7) 1 calc R U P A 2
C37 C 0.5129(2) 0.8176(6) 0.3409(2) 0.1124(17) Uani 0.690(7) 1 d D U P A 1
H37A H 0.504321 0.841554 0.370658 0.135 Uiso 0.690(7) 1 calc R U P A 1
H37B H 0.527675 0.896717 0.32641 0.135 Uiso 0.690(7) 1 calc R U P A 1
O3A O 0.4597(5) 0.6400(8) 0.3376(5) 0.079(3) Uani 0.310(7) 1 d D U P A 2
C35A C 0.5170(2) 0.5850(6) 0.3376(2) 0.0962(15) Uani 0.690(7) 1 d D U P A 1
H35C H 0.528633 0.526756 0.314049 0.115 Uiso 0.690(7) 1 calc R U P A 1
H35D H 0.520943 0.534426 0.364767 0.115 Uiso 0.690(7) 1 calc R U P A 1
C38A C 0.4725(4) 0.7779(10) 0.3457(4) 0.096(3) Uani 0.310(7) 1 d D U P A 2
H38C H 0.480594 0.795076 0.376665 0.115 Uiso 0.310(7) 1 calc R U P A 2
H38D H 0.441736 0.836785 0.334901 0.115 Uiso 0.310(7) 1 calc R U P A 2
C36 C 0.5492(4) 0.6597(11) 0.3258(5) 0.100(3) Uani 0.310(7) 1 d D U P A 2
H36C H 0.577149 0.646024 0.303796 0.12 Uiso 0.310(7) 1 calc R U P A 2
H36D H 0.568547 0.650928 0.354481 0.12 Uiso 0.310(7) 1 calc R U P A 2
C37A C 0.5233(5) 0.7936(12) 0.3209(5) 0.115(4) Uani 0.310(7) 1 d D U P A 2
H37C H 0.548373 0.863799 0.333245 0.138 Uiso 0.310(7) 1 calc R U P A 2
H37D H 0.513505 0.814452 0.290467 0.138 Uiso 0.310(7) 1 calc R U P A 2
C31A C 0.36476(17) 0.0984(4) 0.5023(2) 0.0780(12) Uani 0.775(9) 1 d . U P B 2
H31C H 0.355079 0.07808 0.471789 0.094 Uiso 0.775(9) 1 calc R U P B 2
H31D H 0.329616 0.102623 0.517824 0.094 Uiso 0.775(9) 1 calc R U P B 2
C34A C 0.4477(2) 0.2029(5) 0.5290(2) 0.0857(14) Uani 0.775(9) 1 d . U P B 2
H34C H 0.454831 0.274658 0.550237 0.103 Uiso 0.775(9) 1 calc R U P B 2
H34D H 0.478562 0.201785 0.50895 0.103 Uiso 0.775(9) 1 calc R U P B 2
C33A C 0.4428(2) 0.0715(4) 0.55074(17) 0.0828(13) Uani 0.775(9) 1 d . U P B 2
H33C H 0.42754 0.082184 0.579443 0.099 Uiso 0.775(9) 1 calc R U P B 2
H33D H 0.479805 0.027004 0.553913 0.099 Uiso 0.775(9) 1 calc R U P B 2
C32A C 0.4030(3) -0.0063(5) 0.5215(2) 0.0811(16) Uani 0.775(9) 1 d . U P B 2
H32C H 0.423332 -0.052899 0.499049 0.097 Uiso 0.775(9) 1 calc R U P B 2
H32D H 0.381779 -0.072196 0.537753 0.097 Uiso 0.775(9) 1 calc R U P B 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C7 1.9453(17) . ?
Ni1 C26 1.9860(17) . ?
Ni1 C13 1.9837(18) . ?
Ni1 C1 1.9657(16) . ?
Ni1 Li2 2.567(3) . ?
Ni1 Li1 2.514(3) . ?
O1 C30 1.448(2) . ?
O1 C27 1.442(3) . ?
O1 Li1 1.927(4) . ?
O2 C31 1.377(12) . ?
O2 C34 1.386(15) . ?
O2 Li1 1.906(3) . ?
O2 C31A 1.429(4) . ?
O2 C34A 1.444(5) . ?
O4 C39 1.413(3) . ?
O4 C42 1.408(9) . ?
O4 Li2 1.930(4) . ?
O4 C42A 1.496(8) . ?
O3 C38 1.439(3) . ?
O3 Li2 1.946(6) . ?
O3 C35A 1.442(3) . ?
C7 C8 1.409(2) . ?
C7 C12 1.408(2) . ?
C7 Li2 2.274(4) . ?
C25 C16 1.439(2) . ?
C25 C26 1.454(2) . ?
C25 C24 1.382(2) . ?
C16 C15 1.448(2) . ?
C16 C17 1.374(3) . ?
C18 C23 1.421(3) . ?
C18 C17 1.411(3) . ?
C18 C19 1.416(3) . ?
C26 H26 1 . ?
C26 C13 1.462(2) . ?
C13 C14 1.434(3) . ?
C13 Li1 2.484(3) . ?
C13 H13 0.99(2) . ?
C23 C22 1.420(2) . ?
C23 C24 1.409(2) . ?
C15 H15 0.95 . ?
C15 C14 1.343(3) . ?
C14 H14 0.95 . ?
C1 C6 1.419(2) . ?
C1 C2 1.414(2) . ?
C1 Li2 2.346(4) . ?
C1 Li1 2.252(4) . ?
C8 H8 0.95 . ?
C8 C9 1.392(3) . ?
C8 Li2 2.746(4) . ?
C17 H17 0.95 . ?
C22 H22 0.95 . ?
C22 C21 1.371(3) . ?
C6 H6 0.95 . ?
C6 C5 1.394(3) . ?
C6 Li1 2.557(4) . ?
C2 H2 0.95 . ?
C2 C3 1.389(3) . ?
C24 H24 0.95 . ?
C5 H5 0.95 . ?
C5 C4 1.371(3) . ?
C12 H12 0.95 . ?
C12 C11 1.389(3) . ?
C3 H3 0.95 . ?
C3 C4 1.381(3) . ?
C19 H19 0.95 . ?
C19 C20 1.364(3) . ?
C21 H21 0.95 . ?
C21 C20 1.403(3) . ?
C4 H4 0.95 . ?
C9 H9 0.95 . ?
C9 C10 1.375(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C29 1.490(3) . ?
C20 H20 0.95 . ?
C10 H10 0.95 . ?
C10 C11 1.368(3) . ?
C11 H11 0.95 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C28 1.515(4) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C28 C29 1.502(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 C31 1.43(2) . ?
C32 C33 1.41(3) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C39 C40 1.508(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C40 H40C 0.99 . ?
C40 H40D 0.99 . ?
C40 C41 1.486(10) . ?
C40 C41A 1.540(7) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C34 C33 1.34(2) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C38 C37 1.478(4) . ?
C36A H36A 0.99 . ?
C36A H36B 0.99 . ?
C36A C37 1.486(6) . ?
C36A C35A 1.479(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C42 C41 1.717(16) . ?
Li2 O3A 1.931(12) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
Li1 H13 2.17(2) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C41A C42A 1.467(10) . ?
C42A H42C 0.99 . ?
C42A H42D 0.99 . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C35 O3A 1.441(3) . ?
C35 C36 1.480(4) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
O3A C38A 1.440(3) . ?
C35A H35C 0.99 . ?
C35A H35D 0.99 . ?
C38A H38C 0.99 . ?
C38A H38D 0.99 . ?
C38A C37A 1.478(4) . ?
C36 H36C 0.99 . ?
C36 H36D 0.99 . ?
C36 C37A 1.487(7) . ?
C37A H37C 0.99 . ?
C37A H37D 0.99 . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C31A C32A 1.498(6) . ?
C34A H34C 0.99 . ?
C34A H34D 0.99 . ?
C34A C33A 1.493(5) . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C33A C32A 1.503(8) . ?
C32A H32C 0.99 . ?
C32A H32D 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
C7 Ni1 C26 102.74(7) . . ?
C7 Ni1 C13 145.89(7) . . ?
C7 Ni1 C1 105.38(7) . . ?
C7 Ni1 Li2 58.61(10) . . ?
C7 Ni1 Li1 134.13(9) . . ?
C26 Ni1 Li2 139.33(9) . . ?
C26 Ni1 Li1 100.00(9) . . ?
C13 Ni1 C26 43.23(7) . . ?
C13 Ni1 Li2 144.91(10) . . ?
C13 Ni1 Li1 65.84(9) . . ?
C1 Ni1 C26 151.86(7) . . ?
C1 Ni1 C13 108.63(7) . . ?
C1 Ni1 Li2 60.64(9) . . ?
C1 Ni1 Li1 58.85(9) . . ?
Li1 Ni1 Li2 119.00(11) . . ?
C30 O1 Li1 121.79(14) . . ?
C27 O1 C30 108.10(17) . . ?
C27 O1 Li1 124.11(17) . . ?
C31 O2 C34 107.8(8) . . ?
C31 O2 Li1 126.0(5) . . ?
C34 O2 Li1 126.2(6) . . ?
C31A O2 Li1 124.9(2) . . ?
C31A O2 C34A 110.0(2) . . ?
C34A O2 Li1 124.9(2) . . ?
C39 O4 Li2 128.77(18) . . ?
C39 O4 C42A 105.3(4) . . ?
C42 O4 C39 109.4(5) . . ?
C42 O4 Li2 121.0(4) . . ?
C42A O4 Li2 122.9(3) . . ?
C38 O3 Li2 122.9(3) . . ?
C38 O3 C35A 104.8(4) . . ?
C35A O3 Li2 128.4(3) . . ?
Ni1 C7 Li2 74.48(10) . . ?
C8 C7 Ni1 125.59(13) . . ?
C8 C7 Li2 93.45(14) . . ?
C12 C7 Ni1 121.17(13) . . ?
C12 C7 C8 113.16(16) . . ?
C12 C7 Li2 106.76(16) . . ?
C16 C25 C26 119.39(15) . . ?
C24 C25 C16 117.75(15) . . ?
C24 C25 C26 122.86(15) . . ?
C25 C16 C15 118.00(16) . . ?
C17 C16 C25 119.67(16) . . ?
C17 C16 C15 122.28(16) . . ?
C17 C18 C23 118.20(16) . . ?
C17 C18 C19 123.03(18) . . ?
C19 C18 C23 118.74(17) . . ?
Ni1 C26 H26 115.6 . . ?
C25 C26 Ni1 113.93(12) . . ?
C25 C26 H26 115.6 . . ?
C25 C26 C13 119.30(15) . . ?
C13 C26 Ni1 68.30(9) . . ?
C13 C26 H26 115.6 . . ?
Ni1 C13 Li1 67.40(9) . . ?
Ni1 C13 H13 121.5(12) . . ?
C26 C13 Ni1 68.47(10) . . ?
C26 C13 Li1 120.50(14) . . ?
C26 C13 H13 119.0(12) . . ?
C14 C13 Ni1 105.05(13) . . ?
C14 C13 C26 117.04(16) . . ?
C14 C13 Li1 111.48(14) . . ?
C14 C13 H13 116.3(12) . . ?
Li1 C13 H13 60.1(11) . . ?
C22 C23 C18 118.33(16) . . ?
C24 C23 C18 118.70(15) . . ?
C24 C23 C22 122.96(16) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.78(17) . . ?
C14 C15 H15 119.1 . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.12(17) . . ?
C15 C14 H14 118.4 . . ?
Ni1 C1 Li2 72.46(10) . . ?
Ni1 C1 Li1 72.81(9) . . ?
C6 C1 Ni1 125.22(13) . . ?
C6 C1 Li2 108.85(14) . . ?
C6 C1 Li1 85.09(13) . . ?
C2 C1 Ni1 121.80(12) . . ?
C2 C1 C6 112.92(15) . . ?
C2 C1 Li2 92.61(14) . . ?
C2 C1 Li1 112.43(14) . . ?
Li1 C1 Li2 144.36(14) . . ?
C7 C8 H8 118.4 . . ?
C7 C8 Li2 55.74(11) . . ?
C9 C8 C7 123.14(18) . . ?
C9 C8 H8 118.4 . . ?
C9 C8 Li2 122.00(15) . . ?
Li2 C8 H8 92 . . ?
C16 C17 C18 122.43(16) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.23(19) . . ?
C21 C22 H22 119.4 . . ?
C1 C6 H6 118.3 . . ?
C1 C6 Li1 61.35(12) . . ?
C5 C6 C1 123.32(18) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 Li1 121.57(15) . . ?
Li1 C6 H6 87.3 . . ?
C1 C2 H2 117.9 . . ?
C3 C2 C1 124.15(17) . . ?
C3 C2 H2 117.9 . . ?
C25 C24 C23 122.96(15) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.64(17) . . ?
C4 C5 H5 119.7 . . ?
C7 C12 H12 118 . . ?
C11 C12 C7 124.00(19) . . ?
C11 C12 H12 118 . . ?
C2 C3 H3 120 . . ?
C4 C3 C2 119.96(19) . . ?
C4 C3 H3 120 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C22 C21 H21 120 . . ?
C22 C21 C20 120.08(19) . . ?
C20 C21 H21 120 . . ?
C5 C4 C3 118.96(17) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.79(19) . . ?
C10 C9 H9 119.6 . . ?
O1 C30 H30A 110.8 . . ?
O1 C30 H30B 110.8 . . ?
O1 C30 C29 104.79(17) . . ?
H30A C30 H30B 108.9 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C19 C20 C21 120.17(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.63(19) . . ?
C11 C10 H10 120.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
O1 C27 H27A 110.4 . . ?
O1 C27 H27B 110.4 . . ?
O1 C27 C28 106.54(19) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C27 C28 H28A 111 . . ?
C27 C28 H28B 111 . . ?
H28A C28 H28B 109 . . ?
C29 C28 C27 103.65(19) . . ?
C29 C28 H28A 111 . . ?
C29 C28 H28B 111 . . ?
C30 C29 C28 102.15(18) . . ?
C30 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
H32A C32 H32B 108.5 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C33 C32 C31 107.8(16) . . ?
O4 C39 H39A 110.2 . . ?
O4 C39 H39B 110.2 . . ?
O4 C39 C40 107.4(2) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
O2 C31 C32 104.9(12) . . ?
O2 C31 H31A 110.8 . . ?
O2 C31 H31B 110.8 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.8 . . ?
C39 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
C39 C40 H40C 111.2 . . ?
C39 C40 H40D 111.2 . . ?
C39 C40 C41A 102.7(3) . . ?
H40A C40 H40B 109.1 . . ?
H40C C40 H40D 109.1 . . ?
C41 C40 C39 102.8(4) . . ?
C41 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C41A C40 H40C 111.2 . . ?
C41A C40 H40D 111.2 . . ?
O2 C34 H34A 109.4 . . ?
O2 C34 H34B 109.4 . . ?
H34A C34 H34B 108 . . ?
C33 C34 O2 111.0(11) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C34 C33 C32 105.5(13) . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
O3 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
O3 C38 C37 105.8(4) . . ?
H38A C38 H38B 108.7 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H36A C36A H36B 108.9 . . ?
C37 C36A H36A 110.8 . . ?
C37 C36A H36B 110.8 . . ?
C35A C36A H36A 110.8 . . ?
C35A C36A H36B 110.8 . . ?
C35A C36A C37 104.5(4) . . ?
O4 C42 H42A 113.1 . . ?
O4 C42 H42B 113.1 . . ?
O4 C42 C41 92.9(7) . . ?
H42A C42 H42B 110.5 . . ?
C41 C42 H42A 113.1 . . ?
C41 C42 H42B 113.1 . . ?
Ni1 Li2 C8 68.49(9) . . ?
O4 Li2 Ni1 112.61(17) . . ?
O4 Li2 O3 96.5(3) . . ?
O4 Li2 C7 119.02(18) . . ?
O4 Li2 C1 124.17(19) . . ?
O4 Li2 C8 91.94(15) . . ?
O4 Li2 O3A 104.6(4) . . ?
O3 Li2 Ni1 150.9(3) . . ?
O3 Li2 C7 119.2(2) . . ?
O3 Li2 C1 115.5(2) . . ?
O3 Li2 C8 112.86(19) . . ?
C7 Li2 Ni1 46.91(8) . . ?
C7 Li2 C1 84.63(13) . . ?
C7 Li2 C8 30.81(7) . . ?
C1 Li2 Ni1 46.90(7) . . ?
C1 Li2 C8 113.03(14) . . ?
O3A Li2 Ni1 142.7(4) . . ?
O3A Li2 C7 112.4(3) . . ?
O3A Li2 C1 111.3(4) . . ?
O3A Li2 C8 109.8(3) . . ?
C40 C41 C42 98.8(9) . . ?
C40 C41 H41A 112 . . ?
C40 C41 H41B 112 . . ?
C42 C41 H41A 112 . . ?
C42 C41 H41B 112 . . ?
H41A C41 H41B 109.7 . . ?
Ni1 Li1 C6 72.98(9) . . ?
Ni1 Li1 H13 68.2(6) . . ?
O1 Li1 Ni1 105.40(13) . . ?
O1 Li1 C13 104.48(14) . . ?
O1 Li1 C1 130.87(16) . . ?
O1 Li1 C6 108.40(15) . . ?
O1 Li1 H13 90.7(6) . . ?
O2 Li1 Ni1 147.55(18) . . ?
O2 Li1 O1 104.81(16) . . ?
O2 Li1 C13 113.40(15) . . ?
O2 Li1 C1 115.27(16) . . ?
O2 Li1 C6 108.06(14) . . ?
O2 Li1 H13 99.9(6) . . ?
C13 Li1 Ni1 46.77(7) . . ?
C13 Li1 C6 116.86(13) . . ?
C13 Li1 H13 23.4(5) . . ?
C1 Li1 Ni1 48.34(7) . . ?
C1 Li1 C13 85.12(12) . . ?
C1 Li1 C6 33.56(7) . . ?
C1 Li1 H13 108.3(6) . . ?
C6 Li1 H13 140.1(6) . . ?
C40 C41A H41C 112.3 . . ?
C40 C41A H41D 112.3 . . ?
H41C C41A H41D 109.9 . . ?
C42A C41A C40 97.4(7) . . ?
C42A C41A H41C 112.3 . . ?
C42A C41A H41D 112.3 . . ?
O4 C42A H42C 110.5 . . ?
O4 C42A H42D 110.5 . . ?
C41A C42A O4 106.0(6) . . ?
C41A C42A H42C 110.5 . . ?
C41A C42A H42D 110.5 . . ?
H42C C42A H42D 108.7 . . ?
H35A C35 H35B 109.9 . . ?
O3A C35 H35A 112.3 . . ?
O3A C35 H35B 112.3 . . ?
O3A C35 C36 97.3(10) . . ?
C36 C35 H35A 112.3 . . ?
C36 C35 H35B 112.3 . . ?
C38 C37 C36A 102.3(4) . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C36A C37 H37A 111.3 . . ?
C36A C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C35 O3A Li2 116.5(7) . . ?
C38A O3A Li2 126.6(8) . . ?
C38A O3A C35 116.7(10) . . ?
O3 C35A C36A 108.7(4) . . ?
O3 C35A H35C 109.9 . . ?
O3 C35A H35D 109.9 . . ?
C36A C35A H35C 109.9 . . ?
C36A C35A H35D 109.9 . . ?
H35C C35A H35D 108.3 . . ?
O3A C38A H38C 111.7 . . ?
O3A C38A H38D 111.7 . . ?
O3A C38A C37A 100.5(10) . . ?
H38C C38A H38D 109.4 . . ?
C37A C38A H38C 111.7 . . ?
C37A C38A H38D 111.7 . . ?
C35 C36 H36C 110.2 . . ?
C35 C36 H36D 110.2 . . ?
C35 C36 C37A 107.5(10) . . ?
H36C C36 H36D 108.5 . . ?
C37A C36 H36C 110.2 . . ?
C37A C36 H36D 110.2 . . ?
C38A C37A C36 101.3(9) . . ?
C38A C37A H37C 111.5 . . ?
C38A C37A H37D 111.5 . . ?
C36 C37A H37C 111.5 . . ?
C36 C37A H37D 111.5 . . ?
H37C C37A H37D 109.3 . . ?
O2 C31A H31C 110.3 . . ?
O2 C31A H31D 110.3 . . ?
O2 C31A C32A 107.1(3) . . ?
H31C C31A H31D 108.6 . . ?
C32A C31A H31C 110.3 . . ?
C32A C31A H31D 110.3 . . ?
O2 C34A H34C 110.8 . . ?
O2 C34A H34D 110.8 . . ?
O2 C34A C33A 104.9(3) . . ?
H34C C34A H34D 108.8 . . ?
C33A C34A H34C 110.8 . . ?
C33A C34A H34D 110.8 . . ?
C34A C33A H33C 110.9 . . ?
C34A C33A H33D 110.9 . . ?
C34A C33A C32A 104.2(3) . . ?
H33C C33A H33D 108.9 . . ?
C32A C33A H33C 110.9 . . ?
C32A C33A H33D 110.9 . . ?
C31A C32A C33A 103.3(4) . . ?
C31A C32A H32C 111.1 . . ?
C31A C32A H32D 111.1 . . ?
C33A C32A H32C 111.1 . . ?
C33A C32A H32D 111.1 . . ?
H32C C32A H32D 109.1 . . ?

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 C8 C9 177.92(14) . . . . ?
Ni1 C7 C8 Li2 -73.35(15) . . . . ?
Ni1 C7 C12 C11 -176.48(18) . . . . ?
Ni1 C26 C13 C14 -96.44(16) . . . . ?
Ni1 C26 C13 Li1 44.61(13) . . . . ?
Ni1 C13 C14 C15 -72.9(2) . . . . ?
Ni1 C1 C6 C5 175.70(15) . . . . ?
Ni1 C1 C6 Li1 64.93(14) . . . . ?
Ni1 C1 C2 C3 -177.62(16) . . . . ?
O1 C30 C29 C28 38.2(2) . . . . ?
O1 C27 C28 C29 18.8(3) . . . . ?
O2 C34 C33 C32 5(2) . . . . ?
O2 C31A C32A C33A 22.2(6) . . . . ?
O2 C34A C33A C32A 30.2(5) . . . . ?
O4 C39 C40 C41 -9.0(8) . . . . ?
O4 C39 C40 C41A 26.4(5) . . . . ?
O4 C42 C41 C40 -50.1(12) . . . . ?
O3 C38 C37 C36A 37.9(6) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C7 C12 C11 C10 -1.6(4) . . . . ?
C25 C16 C15 C14 1.6(3) . . . . ?
C25 C16 C17 C18 -2.8(3) . . . . ?
C25 C26 C13 Ni1 106.10(15) . . . . ?
C25 C26 C13 C14 9.7(2) . . . . ?
C25 C26 C13 Li1 150.72(15) . . . . ?
C16 C25 C26 Ni1 63.67(18) . . . . ?
C16 C25 C26 C13 -13.9(2) . . . . ?
C16 C25 C24 C23 -3.3(2) . . . . ?
C16 C15 C14 C13 -6.0(3) . . . . ?
C18 C23 C22 C21 -0.9(3) . . . . ?
C18 C23 C24 C25 -1.5(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C26 C25 C16 C15 8.3(2) . . . . ?
C26 C25 C16 C17 -174.09(16) . . . . ?
C26 C25 C24 C23 176.19(16) . . . . ?
C26 C13 C14 C15 0.2(3) . . . . ?
C23 C18 C17 C16 -2.1(3) . . . . ?
C23 C18 C19 C20 -2.8(3) . . . . ?
C23 C22 C21 C20 -1.3(3) . . . . ?
C15 C16 C17 C18 174.75(17) . . . . ?
C1 C6 C5 C4 1.9(3) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C17 C16 C15 C14 -175.93(18) . . . . ?
C17 C18 C23 C22 -175.32(17) . . . . ?
C17 C18 C23 C24 4.2(3) . . . . ?
C17 C18 C19 C20 175.3(2) . . . . ?
C22 C23 C24 C25 178.00(17) . . . . ?
C22 C21 C20 C19 1.4(4) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C2 C1 C6 Li1 -112.30(17) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C24 C25 C16 C15 -172.22(16) . . . . ?
C24 C25 C16 C17 5.4(2) . . . . ?
C24 C25 C26 Ni1 -115.79(16) . . . . ?
C24 C25 C26 C13 166.61(17) . . . . ?
C24 C23 C22 C21 179.57(19) . . . . ?
C12 C7 C8 C9 1.1(3) . . . . ?
C12 C7 C8 Li2 109.88(19) . . . . ?
C19 C18 C23 C22 2.8(3) . . . . ?
C19 C18 C23 C24 -177.59(18) . . . . ?
C19 C18 C17 C16 179.80(19) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C30 O1 C27 C28 5.0(3) . . . . ?
C27 O1 C30 C29 -27.2(2) . . . . ?
C27 C28 C29 C30 -34.4(2) . . . . ?
C39 O4 C42 C41 47.4(10) . . . . ?
C39 O4 C42A C41A -29.5(11) . . . . ?
C39 C40 C41 C42 35.0(10) . . . . ?
C39 C40 C41A C42A -42.1(8) . . . . ?
C31 O2 C34 C33 6.6(17) . . . . ?
C31 C32 C33 C34 -14(3) . . . . ?
C40 C41A C42A O4 43.8(11) . . . . ?
C34 O2 C31 C32 -14.7(17) . . . . ?
C33 C32 C31 O2 18(2) . . . . ?
C38 O3 C35A C36A 14.0(7) . . . . ?
C42 O4 C39 C40 -29.2(6) . . . . ?
Li2 O4 C39 C40 161.1(2) . . . . ?
Li2 O4 C42 C41 -142.0(6) . . . . ?
Li2 O4 C42A C41A 168.6(7) . . . . ?
Li2 O3 C38 C37 126.9(5) . . . . ?
Li2 O3 C35A C36A -143.7(5) . . . . ?
Li2 C7 C8 C9 -108.7(2) . . . . ?
Li2 C7 C12 C11 101.8(2) . . . . ?
Li2 C1 C6 C5 -102.9(2) . . . . ?
Li2 C1 C6 Li1 146.36(16) . . . . ?
Li2 C1 C2 C3 111.5(2) . . . . ?
Li2 C8 C9 C10 -69.0(3) . . . . ?
Li2 O3A C38A C37A -169.6(11) . . . . ?
Li1 O1 C30 C29 126.47(18) . . . . ?
Li1 O1 C27 C28 -147.94(19) . . . . ?
Li1 O2 C31 C32 163.5(13) . . . . ?
Li1 O2 C34 C33 -171.6(11) . . . . ?
Li1 O2 C31A C32A 170.4(3) . . . . ?
Li1 O2 C34A C33A 169.2(3) . . . . ?
Li1 C13 C14 C15 -144.17(18) . . . . ?
Li1 C1 C6 C5 110.8(2) . . . . ?
Li1 C1 C2 C3 -94.5(2) . . . . ?
Li1 C6 C5 C4 76.3(2) . . . . ?
C42A O4 C39 C40 0.7(6) . . . . ?
C35 O3A C38A C37A 15.8(16) . . . . ?
C35 C36 C37A C38A 42.4(15) . . . . ?
C37 C36A C35A O3 9.3(7) . . . . ?
O3A C35 C36 C37A -31.1(13) . . . . ?
O3A C38A C37A C36 -33.1(14) . . . . ?
C35A O3 C38 C37 -32.4(6) . . . . ?
C35A C36A C37 C38 -28.1(6) . . . . ?
C36 C35 O3A Li2 -166.1(9) . . . . ?
C36 C35 O3A C38A 9.1(15) . . . . ?
C31A O2 C34A C33A -16.7(4) . . . . ?
C34A O2 C31A C32A -3.7(5) . . . . ?
C34A C33A C32A C31A -31.9(6) . . . . ?

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

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

data_23EH352_AMB-1230-R
_database_code_depnum_ccdc_archive 'CCDC 2326090'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_date             2023-12-13T14:40:17-00:00

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

_chemical_formula_moiety         'C44 H66 K2 N6 Ni'
_chemical_formula_sum            'C44 H66 K2 N6 Ni'
_chemical_formula_weight         815.93

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

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

_cell_length_a                   19.97570(10)
_cell_length_b                   11.46590(10)
_cell_length_c                   21.46230(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.3960(10)
_cell_angle_gamma                90
_cell_volume                     4544.93(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    64931
_cell_measurement_theta_min      3.853
_cell_measurement_theta_max      80.238

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.097
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.1191
0 1 1 0.0863
-1 -1 1 0.1003
1 1 -1 0.0721
-1 0 1 0.0895
1 -1 -1 0.1183
-1 1 1 0.0973
0 1 0 0.0885
-1 1 0 0.0827
1 -1 0 0.1052
-1 0 0 0.0759
1 0 0 0.0269
1 -1 1 0.0799
-1 1 -1 0.0666
1 0 1 0.0392
-1 0 -1 0.0577
-1 -1 0 0.1092
1 1 1 0.0771
-1 -1 -1 0.1019
0 0 1 0.0632
0 0 -1 0.0669
-2 -4 12 0.0683

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
0.0006 -0.9997 -1.0007 0.0297 0.0995 0.1153
-0.0006 0.9997 1.0007 -0.0297 -0.0995 -0.1153
-1 -0.9996 0.9993 -0.0102 -0.0341 0.1575
1 0.9996 -0.9993 0.0102 0.0341 -0.1575
-1.0002 0.0001 0.9997 0.0168 -0.081 0.0346
1.0003 -0.9998 -1 -0.0439 0.128 0.0883
-1.0003 0.9998 1 0.0439 -0.128 -0.0883
-0.0002 0.9997 0.0004 0.027 -0.047 -0.1229
-0.9999 0.9998 -0.0003 0.1006 -0.0755 -0.0959
0.9999 -0.9998 0.0003 -0.1006 0.0755 0.0959
-0.9997 0.0001 -0.0007 0.0736 -0.0285 0.027
0.9997 -0.0001 0.0007 -0.0736 0.0285 -0.027
0.9995 -0.9998 1.0006 -0.1573 0.023 0.1035
-0.9995 0.9998 -1.0006 0.1573 -0.023 -0.1035
0.9993 -0.0001 1.001 -0.1303 -0.024 -0.0194
-0.9993 0.0001 -1.001 0.1303 0.024 0.0194
-0.9996 -0.9995 -0.001 0.0466 0.0184 0.1499
0.9991 0.9995 1.0013 -0.1033 -0.0709 -0.1423
-0.9991 -0.9995 -1.0013 0.1033 0.0709 0.1423
-0.0004 0 1.0003 -0.0567 -0.0525 0.0076
0.0004 0 -1.0003 0.0567 0.0525 -0.0076
-2.004 -3.9987 12.0009 -0.6415 -0.4993 0.6367


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

_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.792
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.775

#----------------------------------------------------------------------------#
#                   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      -0.0735496
_diffrn_orient_matrix_ub_12      0.0270223
_diffrn_orient_matrix_ub_13      -0.0567361
_diffrn_orient_matrix_ub_21      0.0285741
_diffrn_orient_matrix_ub_22      -0.0469534
_diffrn_orient_matrix_ub_23      -0.0524812
_diffrn_orient_matrix_ub_31      -0.0270155
_diffrn_orient_matrix_ub_32      -0.122942
_diffrn_orient_matrix_ub_33      0.007579
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_number            102150
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.573
_diffrn_reflns_theta_max         74.501
_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             9294
_reflns_number_gt                8669
_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   -113.00 -88.00   0.50    2.00    --  -50.24-150.00-160.00   50
  2  ω    -77.00 -44.00   0.50    2.00    --  -50.24 150.00-114.00   66
  3  ω    -75.00 -11.00   0.50    2.00    --  -50.24 123.00  83.00  128
  4  ω     33.00  92.00   0.50    2.00    --   50.24-123.00   2.00  118
  5  ω     55.00  80.00   0.50    2.00    --   50.24-150.00-160.00   50
  6  ω    -77.00 -52.00   0.50   10.00    --  -90.00 123.00  83.00   50
  7  ω    -89.00 -64.00   0.50   10.00    --  -90.00 150.00-114.00   50
  8  ω   -141.00-116.00   0.50   10.00    --  -90.00-123.00   2.00   50
  9  ω   -127.00-102.00   0.50   10.00    --  -90.00-150.00-160.00   50
 10  ω     52.00  77.00   0.50   10.00    --  111.50-123.00   2.00   50
 11  ω    101.00 134.00   0.50   10.00    --  111.50 123.00  83.00   66
 12  ω     99.00 125.00   0.50   10.00    --  111.50 150.00-114.00   52
 13  ω     91.00 128.00   0.50   10.00    --  111.50-150.00-160.00   74
 14  ω   -120.00 -39.00   0.50    2.00    --  -50.24 -57.00 150.00  162
 15  ω    -25.00  16.00   0.50    2.00    --  -50.24  19.00  60.00   82
 16  ω   -121.00 -53.00   0.50    2.00    --  -50.24 -77.00  90.00  136
 17  ω    -93.00 -39.00   0.50    2.00    --  -50.24 -77.00 120.00  108
 18  ω      9.00  55.00   0.50    2.00    --   50.24   0.00-150.00   92
 19  ω     34.00  77.00   0.50    2.00    --   50.24  77.00  90.00   86
 20  ω     67.00 118.00   0.50    2.00    --   50.24  38.00-180.00  102
 21  ω    -98.00 -72.00   0.50   10.00    --  -90.00 -73.00 157.06   52
 22  ω   -160.00 -74.00   0.50   10.00    --  -90.00 -72.00  60.71  172
 23  ω   -100.00 -74.00   0.50   10.00    --  -90.00 -70.00 118.44   52
 24  ω    -96.00 -70.00   0.50   10.00    --  -90.00 -77.00-180.00   52
 25  ω    -96.00 -71.00   0.50   10.00    --  -90.00 -76.00 115.65   50
 26  ω   -148.00-122.00   0.50   10.00    --  -90.00 -77.00  90.00   52
 27  ω   -100.00 -75.00   0.50   10.00    --  -90.00 -66.00 124.45   50
 28  ω    -97.00 -71.00   0.50   10.00    --  -90.00 -75.00  81.30   52
 29  ω    -98.00 -71.00   0.50   10.00    --  -90.00 -77.00 150.00   54
 30  ω    -95.00 -70.00   0.50   10.00    --  -90.00 -77.00  90.00   50
 31  ω    -99.00 -74.00   0.50   10.00    --  -90.00 -69.00 158.55   50
 32  ω   -152.00-126.00   0.50   10.00    --  -90.00 -77.00 150.00   52
 33  ω   -100.00 -74.00   0.50   10.00    --  -90.00 -72.00  96.68   52
 34  ω   -144.00-119.00   0.50   10.00    --  -90.00 -71.00 100.17   50
 35  ω   -100.00 -74.00   0.50   10.00    --  -90.00 -67.00 159.44   52
 36  ω   -100.00 -74.00   0.50   10.00    --  -90.00 -69.00 122.32   52
 37  ω    -99.00 -73.00   0.50   10.00    --  -90.00 -70.00 148.27   52
 38  ω    -99.00 -73.00   0.50   10.00    --  -90.00 -72.00-176.77   52
 39  ω    -96.00 -70.00   0.50   10.00    --  -90.00 -77.00 120.00   52
 40  ω   -104.00 -77.00   0.50   10.00    --  -90.00 -59.00 110.92   54
 41  ω   -103.00 -77.00   0.50   10.00    --  -90.00 -61.00 120.00   52
 42  ω   -100.00 -73.00   0.50   10.00    --  -90.00 -71.00 148.08   54
 43  ω   -146.00-120.00   0.50   10.00    --  -90.00 -66.00 124.45   52
 44  ω    -99.00 -72.00   0.50   10.00    --  -90.00 -72.00  91.81   54
 45  ω    -99.00 -73.00   0.50   10.00    --  -90.00 -71.00 100.17   52
 46  ω    133.00 158.00   0.50   10.00    --  111.50  61.00-180.00   50
 47  ω    101.00 128.00   0.50   10.00    --  111.50  61.00-180.00   54
 48  ω     98.00 151.00   0.50   10.00    --  111.50  61.00  90.00  106
 49  ω     41.00  98.00   0.50   10.00    --  111.50 -77.00 120.00  114
 50  ω    102.00 160.00   0.50   10.00    --  111.50  61.00 150.00  116
 51  ω     66.00 118.00   0.50   10.00    --  111.50   0.00  30.00  104
 52  ω     41.00  92.00   0.50   10.00    --  111.50 -77.00 150.00  102
 53  ω    122.00 167.00   0.50   10.00    --  111.50  77.00  60.00   90
 54  ω     94.00 120.00   0.50   10.00    --  111.50  77.00  60.00   52
 55  ω     42.00 108.00   0.50   10.00    --  111.50-128.00 -39.64  132
 56  ω    132.00 174.00   0.50   10.00    --  111.50  15.00-150.00   84
 57  ω     46.00  92.00   0.50   10.00    --  111.50 -77.00  60.00   92
 58  ω    123.00 149.00   0.50   10.00    --  111.50  45.00-180.00   52
 59  ω     41.00  66.00   0.50   10.00    --  111.50 -61.00  60.00   50
 60  ω     45.00  84.00   0.50   10.00    --  111.50-125.00-120.00   78
 61  ω     76.00 108.00   0.50   10.00    --  111.50-120.00 -19.86   64
 62  ω    100.00 176.00   0.50   10.00    --  111.50  61.00 120.00  152
 63  ω     43.00  69.00   0.50   10.00    --  111.50 -61.00   0.00   52
 64  ω    100.00 143.00   0.50   10.00    --  111.50  61.00  60.00   86
 65  ω     43.00 107.00   0.50   10.00    --  111.50-106.00-111.25  128
 66  ω     41.00  86.00   0.50   10.00    --  111.50 -77.00 -30.00   90
 67  ω     44.00  98.00   0.50   10.00    --  111.50-125.00 -60.00  108
 68  ω     85.00 111.00   0.50   10.00    --  111.50-125.00 150.00   52
 69  ω    153.00 178.00   0.50   10.00    --  111.50  77.00 120.00   50
 70  ω     96.00 130.00   0.50   10.00    --  111.50  67.00 141.16   68
 71  ω     92.00 122.00   0.50   10.00    --  111.50  77.00 120.00   60
 72  ω     63.00  88.00   0.50   10.00    --  111.50   0.00-180.00   50
 73  ω     41.00  86.00   0.50   10.00    --  111.50 -77.00   0.00   90
 74  ω     63.00 104.00   0.50   10.00    --  111.50 -77.00  90.00   82
 75  ω     99.00 144.00   0.50   10.00    --  111.50  61.00 -60.00   90
 76  ω     94.00 174.00   0.50   10.00    --  111.50  77.00 150.00  160
 77  ω     42.00  68.00   0.50   10.00    --  111.50 -61.00 -90.00   52
 78  ω     60.00  86.00   0.50   10.00    --  111.50-125.00  30.00   52
 79  ω     92.00 176.00   0.50   10.00    --  111.50  77.00-180.00  168
 80  ω     93.00 173.00   0.50   10.00    --  111.50  77.00  90.00  160
 81  ω    110.00 174.00   0.50   10.00    --  111.50  30.00-120.00  128
 82  ω    141.00 178.00   0.50   10.00    --  111.50  30.00  60.00   74
 83  ω     41.00  66.00   0.50   10.00    --  111.50 -61.00-150.00   50
;

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

_computing_data_collection       
'CrysAlisPro system (CCD 42.101a 64-bit (release 31-08-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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


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


#----------------------------------------------------------------------------#
#                   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+3.9172P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9294
_refine_ls_number_parameters     735
_refine_ls_number_restraints     1134
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.053

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

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 N4A-C22A \\sim N4-C22 \\sim N4A-C44A \\sim N4-C44 \\sim N4A-C23A \\sim N4-C23
        \\sim N5-C24 \\sim N5A-C24A
 \\sim N5A-C26A \\sim N5-C26 \\sim N6-C29 \\sim N6-C29A \\sim N6-C28 \\sim
        N6-C28A \\sim N6-C27 \\sim N6-C27A
 with sigma of 0.002
 C33-C32 \\sim C33A-C32A \\sim C32A-C31A \\sim C31A-C30A \\sim C32-C31 \\sim
        C43A-C30A \\sim C31-C30 ~
 C43-C30 \\sim C43-C42 \\sim C43A-C42A \\sim C42A-C33A \\sim C42-C33 \\sim
        C35A-C33A \\sim C34-C33 ~
 C35-C34 \\sim C40A-C35A \\sim C40A-C37A \\sim C36-C35 \\sim C40-C35 \\sim
        C41A-C36A \\sim C41-C40 ~
 C42-C41 \\sim C42A-C41A \\sim C40A-C36A \\sim C40-C39 \\sim C39A-C36A \\sim
        C39A-C34A \\sim C39-C38 ~
 C37-C36 \\sim C38A-C37A \\sim C38A-C34A \\sim C38-C37
 with sigma of 0.002
 N4A-C44A \\sim N4-C44 \\sim N4-C23 \\sim N4A-C22A \\sim N4-C22
 with sigma of 0.002
 C24A-C23A \\sim C24-C23 \\sim C27-C26 \\sim C27A-C26A
 with sigma of 0.002
 N1-C3 \\sim N1-C3A \\sim N1-C1 \\sim N1-C2 \\sim N2-C4A \\sim N2-C4 \\sim
        N2-C5 \\sim N2-C6
 with sigma of 0.002
        3. Rigid bond restraints
 C30A, C31A, C43A, C42A, C33A, C32A, C35A, C40A, C36A, C41A, C39A, C38A, C34A,
 C37A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, N6, C28, C27, C26, N5, C24, C25, C23, N4, C44, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6, C29A, C28A, C27A, C26A, N5A, C24A, C25A, C23A, N4A, C22A, C44A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C30, C43, C42, C33, C32, C34, C35, C40, C41, C39, C38, C37, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
        Uanis(C17A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C16)
        \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq,
        Uanis(C17) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20A)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
        Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C28A)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
        Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C31A)
        \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
        Uanis(C33) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
        \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq,
        Uanis(C40) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34)
        \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36) \\sim Ueq,
        Uanis(C38A) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C38)
        \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and
        sigma for terminal atoms of 0.02
        Uanis(C35A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
        Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
        0.01 and sigma for terminal atoms of 0.02
        Uanis(C44) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C22)
        \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and
        sigma for terminal atoms of 0.02
        Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(N5) \\sim Ueq, Uanis(N5A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        Uanis(C4A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        5. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(N4A)=Sof(N5A)=1-FVAR(1)
 Sof(N4)=Sof(N5)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C16A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C17A)=Sof(H17A)=1-FVAR(2)
 Sof(C16)=Sof(C21)=Sof(H21)=Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=Sof(C18)=
 Sof(H18)=Sof(C17)=Sof(H17)=FVAR(2)
 Sof(C43A)=Sof(H43A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(C36A)=Sof(C39A)=Sof(H39A)=Sof(C34A)=Sof(H34A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(C33A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C31)=Sof(H31)=Sof(C40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=
 Sof(H37)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(C34)=
 Sof(H34)=Sof(C33)=Sof(C32)=Sof(H32)=Sof(C43)=Sof(H43)=Sof(C30)=Sof(H30)=FVAR(3)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(4)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(4)
        6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C4(H4A,H4B), C3(H3A,H3B), C26(H26A,H26B), C23(H23A,
 H23B), C24(H24A,H24B), C27(H27A,H27B), C27A(H27C,H27D), C24A(H24C,H24D),
 C26A(H26C,H26D), C23A(H23C,H23D), C3A(H3AA,H3AB), C4A(H4AA,H4AB)
        6.b Me refined with riding coordinates:
 C1(H1C,H1B,H1A), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C29A(H29D,H29E,H29F),
 C28A(H28D,H28E,H28F), C25A(H25D,H25E,H25F), C44A(H44D,H44E,H44F), C22A(H22D,
 H22E,H22F)
        6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C11(H11), C15(H15), C39(H39), C38(H38), C37(H37), C36(H36),
 C41(H41), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C34(H34), C14(H14),
  C12(H12), C32(H32), C13(H13), C43(H43), C30(H30), C21A(H21A), C20A(H20A),
 C18A(H18A), C19A(H19A), C17A(H17A), C43A(H43A), C30A(H30A), C31A(H31A),
 C32A(H32A), C39A(H39A), C34A(H34A), C38A(H38A), C37A(H37A), C41A(H41A),
 C35A(H35A)
        6.d Fitted hexagon refined as free rotating group:
 C40(C39,C38,C37,C36,C35), C16(C21,C20,C19,C18,C17), C16A(C21A,C20A,C18A,C19A,
 C17A), C36A(C39A,C34A,C38A,C37A,C40A)
        6.e Idealised Me refined as rotating group:
 C8(H8B,H8C,H8A), C5(H5C,H5B,H5A), C9(H9A,H9B,H9C), C2(H2A,H2B,H2C)
;

#----------------------------------------------------------------------------#
#                   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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.77355(2) 0.61599(4) 0.49355(2) 0.04685(13) Uani 1 1 d . . . . .
K1 K 0.62211(3) 0.67407(5) 0.37397(2) 0.04557(14) Uani 1 1 d . . . . .
K3 K 0.82637(2) 0.35100(4) 0.55274(3) 0.04317(14) Uani 1 1 d . . . . .
N2 N 0.46923(10) 0.68467(16) 0.30402(8) 0.0464(5) Uani 1 1 d D . . . .
N6 N 0.77416(11) 0.1537(2) 0.59591(11) 0.0567(5) Uani 1 1 d D U . . .
N1 N 0.54674(10) 0.84740(18) 0.41473(10) 0.0527(5) Uani 1 1 d D . . . .
N3 N 0.56959(12) 0.6214(2) 0.23727(11) 0.0564(6) Uani 1 1 d . . . . .
C6 C 0.44526(12) 0.6702(2) 0.23110(9) 0.0421(5) Uani 1 1 d D . . . .
H6A H 0.444575 0.747517 0.210345 0.051 Uiso 1 1 calc R U . . .
H6B H 0.395084 0.639786 0.213347 0.051 Uiso 1 1 calc R U . . .
C10 C 0.78638(12) 0.6364(2) 0.40879(12) 0.0462(5) Uani 1 1 d . . . . .
C31 C 0.8674(4) 0.7128(8) 0.5524(5) 0.0518(14) Uani 0.641(5) 1 d D U P A 1
H31 H 0.887582 0.754276 0.525427 0.062 Uiso 0.641(5) 1 calc R U P A 1
C7 C 0.49261(14) 0.5885(3) 0.21009(13) 0.0528(6) Uani 1 1 d . . . . .
H7A H 0.487899 0.508593 0.225451 0.063 Uiso 1 1 calc R U . . .
H7B H 0.474831 0.587073 0.160274 0.063 Uiso 1 1 calc R U . . .
C11 C 0.77582(15) 0.7434(3) 0.37369(13) 0.0573(7) Uani 1 1 d . . . . .
H11 H 0.758706 0.807993 0.391118 0.069 Uiso 1 1 calc R U . . .
C4 C 0.43682(16) 0.7919(3) 0.31709(19) 0.0381(9) Uani 0.800(11) 1 d D U P B 1
H4A H 0.384012 0.780017 0.30308 0.046 Uiso 0.800(11) 1 calc R U P B 1
H4B H 0.444147 0.855483 0.289101 0.046 Uiso 0.800(11) 1 calc R U P B 1
N4 N 0.9590(3) 0.2561(5) 0.5572(4) 0.0752(16) Uani 0.621(5) 1 d D U P A 1
C15 C 0.81237(16) 0.5468(3) 0.37909(16) 0.0670(8) Uani 1 1 d . . . . .
H15 H 0.820046 0.471801 0.399376 0.08 Uiso 1 1 calc R U . . .
C40 C 0.8304(3) 0.4466(6) 0.7282(3) 0.0695(16) Uani 0.641(5) 1 d DG U P A 1
C39 C 0.8039(3) 0.3913(6) 0.7717(3) 0.0851(15) Uani 0.641(5) 1 d DG U P A 1
H39 H 0.756721 0.409002 0.769903 0.102 Uiso 0.641(5) 1 calc R U P A 1
C38 C 0.8464(4) 0.3100(5) 0.8180(2) 0.102(2) Uani 0.641(5) 1 d DG U P A 1
H38 H 0.828339 0.272219 0.847731 0.122 Uiso 0.641(5) 1 calc R U P A 1
C37 C 0.9154(3) 0.2841(4) 0.8206(2) 0.0993(19) Uani 0.641(5) 1 d DG U P A 1
H37 H 0.944521 0.228522 0.852237 0.119 Uiso 0.641(5) 1 calc R U P A 1
C36 C 0.9419(3) 0.3393(5) 0.7771(3) 0.0875(15) Uani 0.641(5) 1 d DG U P A 1
H36 H 0.989086 0.321607 0.778915 0.105 Uiso 0.641(5) 1 calc R U P A 1
C35 C 0.8994(3) 0.4206(6) 0.7309(3) 0.0665(12) Uani 0.641(5) 1 d DG U P A 1
C41 C 0.7897(4) 0.5287(8) 0.6806(4) 0.0640(16) Uani 0.641(5) 1 d D U P A 1
H41 H 0.74293 0.546435 0.679729 0.077 Uiso 0.641(5) 1 calc R U P A 1
N5 N 0.8216(3) 0.1360(6) 0.4795(3) 0.0678(13) Uani 0.621(5) 1 d D U P A 1
C3 C 0.46848(12) 0.8301(4) 0.3915(2) 0.0470(10) Uani 0.800(11) 1 d D U P B 1
H3A H 0.445166 0.903602 0.3967 0.056 Uiso 0.800(11) 1 calc R U P B 1
H3B H 0.458035 0.76969 0.419538 0.056 Uiso 0.800(11) 1 calc R U P B 1
C16 C 0.69470(15) 0.4812(3) 0.46644(18) 0.0566(15) Uani 0.662(6) 1 d G U P A 1
C21 C 0.67965(18) 0.4140(3) 0.4088(2) 0.0681(16) Uani 0.662(6) 1 d G U P A 1
H21 H 0.708604 0.421524 0.382711 0.082 Uiso 0.662(6) 1 calc R U P A 1
C20 C 0.6222(2) 0.3356(3) 0.3893(2) 0.087(2) Uani 0.662(6) 1 d G U P A 1
H20 H 0.611939 0.289625 0.34995 0.104 Uiso 0.662(6) 1 calc R U P A 1
C19 C 0.57986(18) 0.3245(3) 0.4275(2) 0.091(2) Uani 0.662(6) 1 d G U P A 1
H19 H 0.540612 0.270979 0.414213 0.109 Uiso 0.662(6) 1 calc R U P A 1
C18 C 0.5949(2) 0.3918(4) 0.4851(2) 0.098(2) Uani 0.662(6) 1 d G U P A 1
H18 H 0.56595 0.384233 0.511238 0.117 Uiso 0.662(6) 1 calc R U P A 1
C17 C 0.6523(2) 0.4702(4) 0.50461(16) 0.0753(17) Uani 0.662(6) 1 d G U P A 1
H17 H 0.662615 0.516133 0.544 0.09 Uiso 0.662(6) 1 calc R U P A 1
C8 C 0.58125(18) 0.7334(4) 0.21034(16) 0.0735(9) Uani 1 1 d . . . . .
H8B H 0.555873 0.795016 0.224262 0.11 Uiso 1 1 calc R U . . .
H8C H 0.562496 0.729474 0.161026 0.11 Uiso 1 1 calc R U . . .
H8A H 0.633186 0.750807 0.227682 0.11 Uiso 1 1 calc R U . . .
C42 C 0.8113(2) 0.5870(4) 0.6342(2) 0.0496(9) Uani 0.641(5) 1 d D U P A 1
C1 C 0.56788(17) 0.9501(3) 0.38633(18) 0.0748(9) Uani 1 1 d D . . . .
H1C H 0.620801 0.955968 0.404117 0.112 Uiso 1 1 calc R U . . .
H1B H 0.549369 0.943108 0.337141 0.112 Uiso 1 1 calc R U . . .
H1A H 0.547641 1.020149 0.398688 0.112 Uiso 1 1 calc R U . . .
C34 C 0.9223(2) 0.4834(4) 0.6867(2) 0.0592(10) Uani 0.641(5) 1 d D U P A 1
H34 H 0.970702 0.470644 0.690426 0.071 Uiso 0.641(5) 1 calc R U P A 1
C33 C 0.8814(2) 0.5630(4) 0.6378(2) 0.0489(8) Uani 0.641(5) 1 d D U P A 1
C5 C 0.4536(2) 0.5799(3) 0.33476(17) 0.0785(10) Uani 1 1 d D . . . .
H5C H 0.472862 0.511415 0.319846 0.118 Uiso 1 1 calc R U . . .
H5B H 0.401102 0.571582 0.321111 0.118 Uiso 1 1 calc R U . . .
H5A H 0.476341 0.5863 0.383933 0.118 Uiso 1 1 calc R U . . .
C9 C 0.61308(18) 0.5305(4) 0.22296(18) 0.0828(11) Uani 1 1 d . . . . .
H9A H 0.664308 0.552604 0.242381 0.124 Uiso 1 1 calc R U . . .
H9B H 0.597739 0.521225 0.174083 0.124 Uiso 1 1 calc R U . . .
H9C H 0.60632 0.456625 0.24281 0.124 Uiso 1 1 calc R U . . .
C14 C 0.8273(2) 0.5630(5) 0.3215(2) 0.0965(14) Uani 1 1 d . U . . .
H14 H 0.846266 0.500245 0.30431 0.116 Uiso 1 1 calc R U . . .
C12 C 0.78898(17) 0.7599(4) 0.31511(16) 0.0788(11) Uani 1 1 d . U . . .
H12 H 0.780078 0.83348 0.29311 0.095 Uiso 1 1 calc R U . . .
C2 C 0.5754(2) 0.8565(4) 0.48836(13) 0.0853(11) Uani 1 1 d D . . . .
H2A H 0.560886 0.787755 0.50726 0.128 Uiso 1 1 calc R U . . .
H2B H 0.556231 0.926911 0.501469 0.128 Uiso 1 1 calc R U . . .
H2C H 0.6284 0.86094 0.505591 0.128 Uiso 1 1 calc R U . . .
C32 C 0.9050(2) 0.6194(3) 0.59207(18) 0.0512(9) Uani 0.641(5) 1 d D U P A 1
H32 H 0.948186 0.593194 0.58788 0.061 Uiso 0.641(5) 1 calc R U P A 1
C26 C 0.7852(5) 0.0421(7) 0.4994(4) 0.089(2) Uani 0.621(5) 1 d D U P A 1
H26A H 0.821847 -0.012334 0.529326 0.106 Uiso 0.621(5) 1 calc R U P A 1
H26B H 0.754608 -0.00179 0.458754 0.106 Uiso 0.621(5) 1 calc R U P A 1
C13 C 0.8150(2) 0.6685(5) 0.28946(19) 0.0966(14) Uani 1 1 d . U . . .
H13 H 0.824361 0.678655 0.249603 0.116 Uiso 1 1 calc R U . . .
C23 C 0.9445(4) 0.1752(7) 0.5015(5) 0.107(2) Uani 0.621(5) 1 d D U P A 1
H23A H 0.990993 0.138223 0.506295 0.128 Uiso 0.621(5) 1 calc R U P A 1
H23B H 0.928265 0.22151 0.459369 0.128 Uiso 0.621(5) 1 calc R U P A 1
C28 C 0.7154(2) 0.2028(6) 0.6118(3) 0.0705(15) Uani 0.621(5) 1 d D U P A 1
H28A H 0.679399 0.237631 0.57107 0.106 Uiso 0.621(5) 1 calc R U P A 1
H28B H 0.692591 0.141026 0.628354 0.106 Uiso 0.621(5) 1 calc R U P A 1
H28C H 0.734625 0.262926 0.6465 0.106 Uiso 0.621(5) 1 calc R U P A 1
C43 C 0.7705(3) 0.6656(3) 0.5844(2) 0.0580(10) Uani 0.641(5) 1 d D U P A 1
H43 H 0.719423 0.665036 0.571367 0.07 Uiso 0.641(5) 1 calc R U P A 1
C29 C 0.8303(3) 0.0999(6) 0.6530(3) 0.0773(15) Uani 0.621(5) 1 d D U P A 1
H29A H 0.868064 0.068745 0.638975 0.116 Uiso 0.621(5) 1 calc R U P A 1
H29B H 0.85152 0.158292 0.688504 0.116 Uiso 0.621(5) 1 calc R U P A 1
H29C H 0.809486 0.036392 0.670358 0.116 Uiso 0.621(5) 1 calc R U P A 1
C30 C 0.8000(2) 0.7450(3) 0.5525(2) 0.0587(11) Uani 0.641(5) 1 d D U P A 1
H30 H 0.77621 0.81513 0.532438 0.07 Uiso 0.641(5) 1 calc R U P A 1
C24 C 0.8910(3) 0.0808(4) 0.4923(3) 0.0710(12) Uani 0.621(5) 1 d D U P A 1
H24A H 0.888012 0.030572 0.453868 0.085 Uiso 0.621(5) 1 calc R U P A 1
H24B H 0.905291 0.031987 0.53339 0.085 Uiso 0.621(5) 1 calc R U P A 1
C25 C 0.7849(3) 0.1573(5) 0.4071(3) 0.0678(13) Uani 0.621(5) 1 d . U P A 1
H25A H 0.737991 0.194625 0.398221 0.102 Uiso 0.621(5) 1 calc R U P A 1
H25B H 0.814786 0.208607 0.391736 0.102 Uiso 0.621(5) 1 calc R U P A 1
H25C H 0.777275 0.08305 0.382757 0.102 Uiso 0.621(5) 1 calc R U P A 1
C27 C 0.7394(3) 0.0858(6) 0.5347(3) 0.0868(17) Uani 0.621(5) 1 d D U P A 1
H27A H 0.700528 0.134312 0.502591 0.104 Uiso 0.621(5) 1 calc R U P A 1
H27B H 0.715785 0.017726 0.546203 0.104 Uiso 0.621(5) 1 calc R U P A 1
C27A C 0.7871(3) 0.0422(3) 0.5698(3) 0.0481(11) Uani 0.379(5) 1 d D U P A 2
H27C H 0.755882 -0.019242 0.576822 0.058 Uiso 0.379(5) 1 calc R U P A 2
H27D H 0.838345 0.018523 0.592669 0.058 Uiso 0.379(5) 1 calc R U P A 2
C22 C 1.0000(3) 0.3578(5) 0.5523(5) 0.0902(19) Uani 0.621(5) 1 d D U P A 1
H22A H 0.975802 0.394621 0.508106 0.135 Uiso 0.621(5) 1 calc R U P A 1
H22B H 1.002788 0.413551 0.587806 0.135 Uiso 0.621(5) 1 calc R U P A 1
H22C H 1.048923 0.333981 0.557511 0.135 Uiso 0.621(5) 1 calc R U P A 1
C44 C 0.9975(5) 0.2061(8) 0.6235(4) 0.109(2) Uani 0.621(5) 1 d D U P A 1
H44A H 0.971695 0.136793 0.629142 0.164 Uiso 0.621(5) 1 calc R U P A 1
H44B H 1.046532 0.184108 0.627865 0.164 Uiso 0.621(5) 1 calc R U P A 1
H44C H 1.000397 0.263678 0.658159 0.164 Uiso 0.621(5) 1 calc R U P A 1
C16A C 0.6970(2) 0.5235(4) 0.4860(3) 0.0299(17) Uani 0.338(6) 1 d G U P A 2
C21A C 0.6576(3) 0.5512(5) 0.5251(2) 0.051(2) Uani 0.338(6) 1 d G U P A 2
H21A H 0.673488 0.612185 0.557407 0.062 Uiso 0.338(6) 1 calc R U P A 2
C20A C 0.5948(3) 0.4897(6) 0.5170(3) 0.064(3) Uani 0.338(6) 1 d G U P A 2
H20A H 0.567839 0.508693 0.543706 0.077 Uiso 0.338(6) 1 calc R U P A 2
C18A C 0.5715(3) 0.4005(6) 0.4697(3) 0.069(3) Uani 0.338(6) 1 d G U P A 2
H18A H 0.528625 0.358509 0.464142 0.083 Uiso 0.338(6) 1 calc R U P A 2
C19A C 0.6110(3) 0.3728(5) 0.4306(3) 0.064(3) Uani 0.338(6) 1 d G U P A 2
H19A H 0.59506 0.311817 0.398278 0.077 Uiso 0.338(6) 1 calc R U P A 2
C17A C 0.6737(3) 0.4343(5) 0.4387(3) 0.045(2) Uani 0.338(6) 1 d G U P A 2
H17A H 0.700709 0.415308 0.411977 0.053 Uiso 0.338(6) 1 calc R U P A 2
C29A C 0.8146(5) 0.1334(7) 0.66754(18) 0.0560(16) Uani 0.379(5) 1 d D U P A 2
H29D H 0.866392 0.128265 0.676349 0.084 Uiso 0.379(5) 1 calc R U P A 2
H29E H 0.806166 0.198032 0.693524 0.084 Uiso 0.379(5) 1 calc R U P A 2
H29F H 0.798446 0.06025 0.680906 0.084 Uiso 0.379(5) 1 calc R U P A 2
C28A C 0.6997(2) 0.1591(9) 0.5909(5) 0.0611(19) Uani 0.379(5) 1 d D U P A 2
H28D H 0.691172 0.234119 0.60848 0.092 Uiso 0.379(5) 1 calc R U P A 2
H28E H 0.666997 0.151368 0.54358 0.092 Uiso 0.379(5) 1 calc R U P A 2
H28F H 0.69071 0.095545 0.617212 0.092 Uiso 0.379(5) 1 calc R U P A 2
C43A C 0.8174(4) 0.6749(5) 0.5957(3) 0.0439(14) Uani 0.359(5) 1 d D U P A 2
H43A H 0.769908 0.70439 0.585015 0.053 Uiso 0.359(5) 1 calc R U P A 2
C30A C 0.8591(7) 0.7213(14) 0.5623(10) 0.052(3) Uani 0.359(5) 1 d D U P A 2
H30A H 0.844361 0.787957 0.534022 0.062 Uiso 0.359(5) 1 calc R U P A 2
C31A C 0.9240(4) 0.6633(6) 0.5732(3) 0.0522(17) Uani 0.359(5) 1 d D U P A 2
H31A H 0.952749 0.689009 0.549378 0.063 Uiso 0.359(5) 1 calc R U P A 2
C32A C 0.9489(3) 0.5695(6) 0.6174(3) 0.0512(15) Uani 0.359(5) 1 d D U P A 2
H32A H 0.992726 0.531097 0.622281 0.061 Uiso 0.359(5) 1 calc R U P A 2
C36A C 0.8250(5) 0.4578(9) 0.7286(6) 0.045(2) Uani 0.359(5) 1 d DG U P A 2
C39A C 0.7851(4) 0.4197(9) 0.7655(5) 0.058(2) Uani 0.359(5) 1 d DG U P A 2
H39A H 0.73933 0.45376 0.758145 0.069 Uiso 0.359(5) 1 calc R U P A 2
C34A C 0.8121(3) 0.3317(7) 0.8130(4) 0.0587(19) Uani 0.359(5) 1 d DG U P A 2
H34A H 0.784809 0.305585 0.838219 0.07 Uiso 0.359(5) 1 calc R U P A 2
C38A C 0.8790(4) 0.2818(5) 0.8238(3) 0.0564(18) Uani 0.359(5) 1 d DG U P A 2
H38A H 0.897457 0.221643 0.856271 0.068 Uiso 0.359(5) 1 calc R U P A 2
C37A C 0.9189(3) 0.3200(7) 0.7869(4) 0.0553(17) Uani 0.359(5) 1 d DG U P A 2
H37A H 0.964625 0.285875 0.794249 0.066 Uiso 0.359(5) 1 calc R U P A 2
C40A C 0.8919(4) 0.4080(9) 0.7394(5) 0.0468(17) Uani 0.359(5) 1 d DG U P A 2
C41A C 0.8033(6) 0.5490(12) 0.6821(7) 0.050(2) Uani 0.359(5) 1 d D U P A 2
H41A H 0.759097 0.587689 0.675805 0.06 Uiso 0.359(5) 1 calc R U P A 2
C42A C 0.8424(4) 0.5869(6) 0.6441(4) 0.0390(14) Uani 0.359(5) 1 d D U P A 2
C33A C 0.9084(3) 0.5327(6) 0.6543(4) 0.0395(12) Uani 0.359(5) 1 d D U P A 2
C35A C 0.9321(4) 0.4434(6) 0.7019(4) 0.0420(13) Uani 0.359(5) 1 d D U P A 2
H35A H 0.976793 0.405677 0.708976 0.05 Uiso 0.359(5) 1 calc R U P A 2
C25A C 0.7399(7) 0.1670(9) 0.3934(5) 0.0703(19) Uani 0.379(5) 1 d . U P A 2
H25D H 0.69446 0.181062 0.399626 0.105 Uiso 0.379(5) 1 calc R U P A 2
H25E H 0.7531 0.236899 0.374336 0.105 Uiso 0.379(5) 1 calc R U P A 2
H25F H 0.73371 0.101172 0.362578 0.105 Uiso 0.379(5) 1 calc R U P A 2
C24A C 0.8601(4) 0.1219(9) 0.4403(5) 0.076(2) Uani 0.379(5) 1 d D U P A 2
H24C H 0.854629 0.176286 0.402865 0.091 Uiso 0.379(5) 1 calc R U P A 2
H24D H 0.85757 0.041619 0.422658 0.091 Uiso 0.379(5) 1 calc R U P A 2
C26A C 0.7692(5) 0.0611(9) 0.4968(4) 0.0494(15) Uani 0.379(5) 1 d D U P A 2
H26C H 0.77319 -0.017343 0.479313 0.059 Uiso 0.379(5) 1 calc R U P A 2
H26D H 0.716792 0.079536 0.478387 0.059 Uiso 0.379(5) 1 calc R U P A 2
C44A C 1.0069(4) 0.2256(11) 0.5973(4) 0.061(2) Uani 0.379(5) 1 d D U P A 2
H44D H 1.01727 0.297285 0.62417 0.092 Uiso 0.379(5) 1 calc R U P A 2
H44E H 0.99346 0.163553 0.621712 0.092 Uiso 0.379(5) 1 calc R U P A 2
H44F H 1.05003 0.202004 0.58916 0.092 Uiso 0.379(5) 1 calc R U P A 2
C22A C 0.9673(6) 0.3375(7) 0.4965(6) 0.074(2) Uani 0.379(5) 1 d D U P A 2
H22D H 0.927146 0.351214 0.453391 0.11 Uiso 0.379(5) 1 calc R U P A 2
H22E H 0.977953 0.40953 0.523156 0.11 Uiso 0.379(5) 1 calc R U P A 2
H22F H 1.010321 0.313414 0.488293 0.11 Uiso 0.379(5) 1 calc R U P A 2
C23A C 0.9326(5) 0.1396(8) 0.4938(5) 0.065(2) Uani 0.379(5) 1 d D U P A 2
H23C H 0.941806 0.073431 0.525639 0.078 Uiso 0.379(5) 1 calc R U P A 2
H23D H 0.968528 0.133972 0.472479 0.078 Uiso 0.379(5) 1 calc R U P A 2
N4A N 0.9475(5) 0.2463(6) 0.5333(3) 0.0401(15) Uani 0.379(5) 1 d D U P A 2
N5A N 0.7995(4) 0.1391(9) 0.4610(4) 0.0617(19) Uani 0.379(5) 1 d D U P A 2
C3A C 0.4742(6) 0.8506(17) 0.3616(9) 0.071(6) Uani 0.200(11) 1 d D U P B 2
H3AA H 0.479741 0.88716 0.322123 0.085 Uiso 0.200(11) 1 calc R U P B 2
H3AB H 0.445941 0.906251 0.377212 0.085 Uiso 0.200(11) 1 calc R U P B 2
C4A C 0.4266(7) 0.7477(19) 0.3354(8) 0.051(4) Uani 0.200(11) 1 d D U P B 2
H4AA H 0.420567 0.701996 0.372035 0.061 Uiso 0.200(11) 1 calc R U P B 2
H4AB H 0.378403 0.770256 0.301995 0.061 Uiso 0.200(11) 1 calc R U P B 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 K1 3.2040(6) . ?
Ni2 K3 3.3072(6) . ?
Ni2 C10 1.945(3) . ?
Ni2 C31 2.130(12) . ?
Ni2 C16 2.123(3) . ?
Ni2 C43 2.054(4) . ?
Ni2 C30 1.886(4) . ?
Ni2 C16A 1.816(4) . ?
Ni2 C43A 2.137(6) . ?
Ni2 C30A 2.15(2) . ?
K1 N2 2.846(2) . ?
K1 N1 2.826(2) . ?
K1 N3 2.780(2) . ?
K1 C10 3.105(2) . ?
K1 C11 3.174(3) . ?
K1 C16 2.956(3) . ?
K1 C21 3.181(4) . ?
K1 C5 3.324(4) . ?
K1 C16A 2.874(5) . ?
K1 C21A 3.355(5) . ?
K1 C17A 3.076(5) . ?
K3 N6 2.793(2) . ?
K3 N4 2.831(7) . ?
K3 N5 2.905(6) . ?
K3 C16 2.978(3) . ?
K3 C34 3.170(5) . ?
K3 C33 2.986(5) . ?
K3 C16A 3.133(5) . ?
K3 C17A 3.242(5) . ?
K3 C33A 3.009(9) . ?
K3 C35A 3.268(9) . ?
K3 N4A 2.871(10) . ?
K3 N5A 3.043(9) . ?
N2 C6 1.4613(17) . ?
N2 C4 1.4659(18) . ?
N2 C5 1.4607(18) . ?
N2 C4A 1.462(2) . ?
N6 C28 1.454(2) . ?
N6 C29 1.447(2) . ?
N6 C27 1.455(2) . ?
N6 C27A 1.457(2) . ?
N6 C29A 1.457(2) . ?
N6 C28A 1.451(2) . ?
N1 C3 1.4623(18) . ?
N1 C1 1.4603(19) . ?
N1 C2 1.4649(18) . ?
N1 C3A 1.464(2) . ?
N3 C7 1.471(3) . ?
N3 C8 1.463(4) . ?
N3 C9 1.463(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6 C7 1.517(3) . ?
C10 C11 1.412(4) . ?
C10 C15 1.409(4) . ?
C31 H31 0.95 . ?
C31 C32 1.3956(15) . ?
C31 C30 1.3955(15) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C11 H11 0.95 . ?
C11 C12 1.392(4) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C4 C3 1.540(5) . ?
N4 C23 1.454(2) . ?
N4 C22 1.452(2) . ?
N4 C44 1.452(2) . ?
C15 H15 0.95 . ?
C15 C14 1.390(5) . ?
C40 C39 1.39 . ?
C40 C35 1.39 . ?
C40 C41 1.3985(15) . ?
C39 H39 0.95 . ?
C39 C38 1.39 . ?
C38 H38 0.95 . ?
C38 C37 1.39 . ?
C37 H37 0.95 . ?
C37 C36 1.39 . ?
C36 H36 0.95 . ?
C36 C35 1.39 . ?
C35 C34 1.3990(15) . ?
C41 H41 0.95 . ?
C41 C42 1.3969(15) . ?
N5 C26 1.452(2) . ?
N5 C24 1.451(2) . ?
N5 C25 1.465(7) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C16 C21 1.39 . ?
C16 C17 1.39 . ?
C21 H21 0.95 . ?
C21 C20 1.39 . ?
C20 H20 0.95 . ?
C20 C19 1.39 . ?
C19 H19 0.95 . ?
C19 C18 1.39 . ?
C18 H18 0.95 . ?
C18 C17 1.39 . ?
C17 H17 0.95 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C8 H8A 0.98 . ?
C42 C33 1.3992(15) . ?
C42 C43 1.3993(15) . ?
C1 H1C 0.98 . ?
C1 H1B 0.98 . ?
C1 H1A 0.98 . ?
C34 H34 0.95 . ?
C34 C33 1.3972(15) . ?
C33 C32 1.3980(15) . ?
C5 H5C 0.98 . ?
C5 H5B 0.98 . ?
C5 H5A 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C14 H14 0.95 . ?
C14 C13 1.367(7) . ?
C12 H12 0.95 . ?
C12 C13 1.374(6) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C32 H32 0.95 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C26 C27 1.481(5) . ?
C13 H13 0.95 . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C23 C24 1.480(5) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C43 H43 0.95 . ?
C43 C30 1.3971(15) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30 0.95 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?
C27A C26A 1.483(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C16A C21A 1.39 . ?
C16A C17A 1.39 . ?
C21A H21A 0.95 . ?
C21A C20A 1.39 . ?
C20A H20A 0.95 . ?
C20A C18A 1.39 . ?
C18A H18A 0.95 . ?
C18A C19A 1.39 . ?
C19A H19A 0.95 . ?
C19A C17A 1.39 . ?
C17A H17A 0.95 . ?
C29A H29D 0.98 . ?
C29A H29E 0.98 . ?
C29A H29F 0.98 . ?
C28A H28D 0.98 . ?
C28A H28E 0.98 . ?
C28A H28F 0.98 . ?
C43A H43A 0.95 . ?
C43A C30A 1.3954(15) . ?
C43A C42A 1.3968(15) . ?
C30A H30A 0.95 . ?
C30A C31A 1.3948(15) . ?
C31A H31A 0.95 . ?
C31A C32A 1.3938(15) . ?
C32A H32A 0.95 . ?
C32A C33A 1.3959(15) . ?
C36A C39A 1.39 . ?
C36A C40A 1.39 . ?
C36A C41A 1.3965(15) . ?
C39A H39A 0.95 . ?
C39A C34A 1.39 . ?
C34A H34A 0.95 . ?
C34A C38A 1.39 . ?
C38A H38A 0.95 . ?
C38A C37A 1.39 . ?
C37A H37A 0.95 . ?
C37A C40A 1.39 . ?
C40A C35A 1.3963(15) . ?
C41A H41A 0.95 . ?
C41A C42A 1.3957(15) . ?
C42A C33A 1.3967(15) . ?
C33A C35A 1.3960(15) . ?
C35A H35A 0.95 . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?
C25A N5A 1.520(13) . ?
C24A H24C 0.99 . ?
C24A H24D 0.99 . ?
C24A C23A 1.479(5) . ?
C24A N5A 1.452(2) . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C26A N5A 1.454(2) . ?
C44A H44D 0.98 . ?
C44A H44E 0.98 . ?
C44A H44F 0.98 . ?
C44A N4A 1.452(2) . ?
C22A H22D 0.98 . ?
C22A H22E 0.98 . ?
C22A H22F 0.98 . ?
C22A N4A 1.453(2) . ?
C23A H23C 0.99 . ?
C23A H23D 0.99 . ?
C23A N4A 1.453(2) . ?
C3A H3AA 0.99 . ?
C3A H3AB 0.99 . ?
C3A C4A 1.48(3) . ?
C4A H4AA 0.99 . ?
C4A H4AB 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
K1 Ni2 K3 124.352(19) . . ?
C10 Ni2 K1 69.30(7) . . ?
C10 Ni2 K3 109.49(8) . . ?
C10 Ni2 C31 95.3(2) . . ?
C10 Ni2 C16 100.35(13) . . ?
C10 Ni2 C43 156.37(13) . . ?
C10 Ni2 C43A 140.59(18) . . ?
C10 Ni2 C30A 102.7(3) . . ?
C31 Ni2 K1 135.71(11) . . ?
C31 Ni2 K3 99.84(11) . . ?
C16 Ni2 K1 63.66(9) . . ?
C16 Ni2 K3 62.06(9) . . ?
C16 Ni2 C31 159.23(15) . . ?
C43 Ni2 K1 110.02(13) . . ?
C43 Ni2 K3 90.60(9) . . ?
C43 Ni2 C31 68.3(2) . . ?
C43 Ni2 C16 100.06(16) . . ?
C30 Ni2 K1 108.19(13) . . ?
C30 Ni2 K3 119.73(13) . . ?
C30 Ni2 C10 115.42(13) . . ?
C30 Ni2 C31 40.10(19) . . ?
C30 Ni2 C16 138.05(15) . . ?
C30 Ni2 C43 41.27(8) . . ?
C16A Ni2 K1 62.88(16) . . ?
C16A Ni2 K3 68.42(16) . . ?
C16A Ni2 C10 113.14(19) . . ?
C16A Ni2 C43A 106.2(2) . . ?
C16A Ni2 C30A 144.1(3) . . ?
C43A Ni2 K1 130.48(18) . . ?
C43A Ni2 K3 87.13(14) . . ?
C43A Ni2 C30A 38.0(2) . . ?
C30A Ni2 K1 133.9(2) . . ?
C30A Ni2 K3 101.4(2) . . ?
Ni2 K1 C5 133.74(5) . . ?
Ni2 K1 C21A 49.55(8) . . ?
N2 K1 Ni2 158.01(4) . . ?
N2 K1 C10 162.92(6) . . ?
N2 K1 C11 146.37(6) . . ?
N2 K1 C16 122.64(7) . . ?
N2 K1 C21 112.52(8) . . ?
N2 K1 C5 25.94(4) . . ?
N2 K1 C16A 125.39(8) . . ?
N2 K1 C21A 108.47(9) . . ?
N2 K1 C17A 112.59(11) . . ?
N1 K1 Ni2 110.49(4) . . ?
N1 K1 N2 62.75(5) . . ?
N1 K1 C10 131.45(6) . . ?
N1 K1 C11 117.02(7) . . ?
N1 K1 C16 120.08(9) . . ?
N1 K1 C21 140.72(8) . . ?
N1 K1 C5 72.50(8) . . ?
N1 K1 C16A 109.43(11) . . ?
N1 K1 C21A 86.39(10) . . ?
N1 K1 C17A 127.97(10) . . ?
N3 K1 Ni2 131.43(5) . . ?
N3 K1 N2 63.57(6) . . ?
N3 K1 N1 116.62(6) . . ?
N3 K1 C10 99.39(7) . . ?
N3 K1 C11 91.65(7) . . ?
N3 K1 C16 115.95(9) . . ?
N3 K1 C21 90.10(9) . . ?
N3 K1 C5 73.96(8) . . ?
N3 K1 C16A 128.26(12) . . ?
N3 K1 C21A 141.72(11) . . ?
N3 K1 C17A 102.09(11) . . ?
C10 K1 Ni2 35.88(5) . . ?
C10 K1 C11 25.97(7) . . ?
C10 K1 C21 63.84(8) . . ?
C10 K1 C5 153.02(8) . . ?
C10 K1 C21A 83.95(10) . . ?
C11 K1 Ni2 55.58(5) . . ?
C11 K1 C21 88.40(9) . . ?
C11 K1 C5 165.48(8) . . ?
C11 K1 C21A 105.01(9) . . ?
C16 K1 Ni2 40.08(5) . . ?
C16 K1 C10 62.06(8) . . ?
C16 K1 C11 87.77(8) . . ?
C16 K1 C21 25.8 . . ?
C16 K1 C5 96.74(7) . . ?
C21 K1 Ni2 58.03(7) . . ?
C21 K1 C5 89.73(9) . . ?
C5 K1 C21A 85.92(9) . . ?
C16A K1 Ni2 34.23(7) . . ?
C16A K1 C10 63.22(9) . . ?
C16A K1 C11 87.49(9) . . ?
C16A K1 C5 99.85(9) . . ?
C16A K1 C21A 24.2 . . ?
C16A K1 C17A 26.7 . . ?
C17A K1 Ni2 53.18(10) . . ?
C17A K1 C10 68.00(11) . . ?
C17A K1 C11 93.82(11) . . ?
C17A K1 C5 87.53(11) . . ?
C17A K1 C21A 43.70(5) . . ?
N6 K3 N4 98.05(10) . . ?
N6 K3 N5 63.43(13) . . ?
N6 K3 C16 105.05(7) . . ?
N6 K3 C34 105.09(8) . . ?
N6 K3 C33 123.62(7) . . ?
N6 K3 C16A 108.42(8) . . ?
N6 K3 C17A 97.26(10) . . ?
N6 K3 C33A 119.31(10) . . ?
N6 K3 C35A 96.96(11) . . ?
N6 K3 N4A 98.72(12) . . ?
N6 K3 N5A 64.64(14) . . ?
N4 K3 N5 61.94(14) . . ?
N4 K3 C16 143.82(16) . . ?
N4 K3 C34 85.33(16) . . ?
N4 K3 C33 99.82(14) . . ?
N5 K3 C16 104.47(12) . . ?
N5 K3 C34 141.34(13) . . ?
N5 K3 C33 161.76(12) . . ?
C16 K3 C34 114.19(11) . . ?
C16 K3 C33 90.23(10) . . ?
C33 K3 C34 26.02(4) . . ?
C16A K3 C17A 25.1 . . ?
C16A K3 C35A 110.86(15) . . ?
C17A K3 C35A 135.65(14) . . ?
C33A K3 C16A 91.18(14) . . ?
C33A K3 C17A 116.02(14) . . ?
C33A K3 C35A 25.27(7) . . ?
C33A K3 N5A 159.15(18) . . ?
N4A K3 C16A 142.30(14) . . ?
N4A K3 C17A 128.00(15) . . ?
N4A K3 C33A 97.97(16) . . ?
N4A K3 C35A 90.68(16) . . ?
N4A K3 N5A 61.49(17) . . ?
N5A K3 C16A 107.3(2) . . ?
N5A K3 C17A 82.2(2) . . ?
N5A K3 C35A 141.4(2) . . ?
C6 N2 K1 114.08(13) . . ?
C6 N2 C4 108.2(2) . . ?
C6 N2 C4A 122.6(7) . . ?
C4 N2 K1 113.47(15) . . ?
C5 N2 K1 95.60(17) . . ?
C5 N2 C6 110.5(2) . . ?
C5 N2 C4 114.7(3) . . ?
C5 N2 C4A 86.4(10) . . ?
C4A N2 K1 118.3(6) . . ?
C28 N6 K3 101.5(3) . . ?
C28 N6 C27 105.5(4) . . ?
C29 N6 K3 111.0(3) . . ?
C29 N6 C28 113.7(4) . . ?
C29 N6 C27 119.1(5) . . ?
C27 N6 K3 104.1(3) . . ?
C27A N6 K3 116.1(3) . . ?
C27A N6 C29A 99.1(4) . . ?
C29A N6 K3 110.6(4) . . ?
C28A N6 K3 116.2(4) . . ?
C28A N6 C27A 109.6(5) . . ?
C28A N6 C29A 103.1(6) . . ?
C3 N1 K1 115.17(18) . . ?
C3 N1 C2 107.8(3) . . ?
C1 N1 K1 99.50(18) . . ?
C1 N1 C3 114.1(3) . . ?
C1 N1 C2 109.6(3) . . ?
C1 N1 C3A 90.8(10) . . ?
C2 N1 K1 110.39(18) . . ?
C3A N1 K1 105.3(7) . . ?
C3A N1 C2 134.6(10) . . ?
C7 N3 K1 113.05(15) . . ?
C8 N3 K1 100.00(17) . . ?
C8 N3 C7 111.6(2) . . ?
C8 N3 C9 110.2(3) . . ?
C9 N3 K1 111.16(18) . . ?
C9 N3 C7 110.4(2) . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
N2 C6 C7 113.68(19) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
Ni2 C10 K1 74.82(8) . . ?
C11 C10 Ni2 123.9(2) . . ?
C11 C10 K1 79.73(15) . . ?
C15 C10 Ni2 122.5(2) . . ?
C15 C10 K1 122.03(17) . . ?
C15 C10 C11 113.4(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
N3 C7 C6 113.5(2) . . ?
N3 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C10 C11 H11 118 . . ?
C12 C11 C10 123.9(3) . . ?
C12 C11 H11 118 . . ?
N2 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
N2 C4 C3 113.6(3) . . ?
H4A C4 H4B 107.7 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C23 N4 K3 109.1(4) . . ?
C22 N4 K3 103.6(4) . . ?
C22 N4 C23 113.1(6) . . ?
C44 N4 K3 109.0(5) . . ?
C44 N4 C23 114.8(7) . . ?
C44 N4 C22 106.6(6) . . ?
C10 C15 H15 118.4 . . ?
C14 C15 C10 123.1(4) . . ?
C14 C15 H15 118.4 . . ?
C39 C40 C35 120 . . ?
C39 C40 C41 122.3(4) . . ?
C35 C40 C41 117.7(4) . . ?
C40 C39 H39 120 . . ?
C38 C39 C40 120 . . ?
C38 C39 H39 120 . . ?
C39 C38 H38 120 . . ?
C39 C38 C37 120 . . ?
C37 C38 H38 120 . . ?
C38 C37 H37 120 . . ?
C36 C37 C38 120 . . ?
C36 C37 H37 120 . . ?
C37 C36 H36 120 . . ?
C37 C36 C35 120 . . ?
C35 C36 H36 120 . . ?
C40 C35 C34 116.0(3) . . ?
C36 C35 C40 120 . . ?
C36 C35 C34 124.0(3) . . ?
C40 C41 H41 116.9 . . ?
C42 C41 C40 126.3(4) . . ?
C42 C41 H41 116.9 . . ?
C26 N5 K3 112.8(4) . . ?
C26 N5 C25 109.3(6) . . ?
C24 N5 K3 115.8(4) . . ?
C24 N5 C26 99.8(6) . . ?
C24 N5 C25 109.2(4) . . ?
C25 N5 K3 109.4(4) . . ?
N1 C3 C4 110.8(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
Ni2 C16 K1 76.27(9) . . ?
Ni2 C16 K3 78.89(9) . . ?
K1 C16 K3 152.12(11) . . ?
C21 C16 Ni2 122.28(19) . . ?
C21 C16 K1 86.17(14) . . ?
C21 C16 K3 96.64(16) . . ?
C21 C16 C17 120 . . ?
C17 C16 Ni2 117.37(19) . . ?
C17 C16 K1 102.18(15) . . ?
C17 C16 K3 100.34(18) . . ?
C16 C21 H21 120 . . ?
C16 C21 C20 120 . . ?
C20 C21 H21 120 . . ?
C21 C20 H20 120 . . ?
C19 C20 C21 120 . . ?
C19 C20 H20 120 . . ?
C20 C19 H19 120 . . ?
C20 C19 C18 120 . . ?
C18 C19 H19 120 . . ?
C19 C18 H18 120 . . ?
C17 C18 C19 120 . . ?
C17 C18 H18 120 . . ?
K1 C17 H17 104.7 . . ?
K3 C17 K1 110.08(10) . . ?
K3 C17 H17 95.7 . . ?
C16 C17 K1 55.13(13) . . ?
C16 C17 K3 56.70(14) . . ?
C16 C17 H17 120 . . ?
C18 C17 K1 108.56(12) . . ?
C18 C17 K3 116.68(12) . . ?
C18 C17 C16 120 . . ?
C18 C17 H17 120 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
C41 C42 K3 95.7(5) . . ?
C41 C42 C33 116.2(3) . . ?
C41 C42 C43 127.3(3) . . ?
C33 C42 K3 64.9(3) . . ?
C33 C42 C43 116.6(3) . . ?
C43 C42 K3 105.5(3) . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1A 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1C C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
C35 C34 H34 116.7 . . ?
C33 C34 C35 126.6(4) . . ?
C33 C34 H34 116.7 . . ?
C42 C33 K3 90.0(3) . . ?
C34 C33 K3 84.3(3) . . ?
C34 C33 C42 117.1(3) . . ?
C34 C33 C32 124.9(3) . . ?
C32 C33 K3 95.3(3) . . ?
C32 C33 C42 118.0(3) . . ?
N2 C5 H5C 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5A 109.5 . . ?
H5C C5 H5B 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C32 C33 122.4(4) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
N5 C26 H26A 109.2 . . ?
N5 C26 H26B 109.2 . . ?
N5 C26 C27 112.1(6) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N4 C23 H23A 107.6 . . ?
N4 C23 H23B 107.6 . . ?
N4 C23 C24 118.8(6) . . ?
H23A C23 H23B 107 . . ?
C24 C23 H23A 107.6 . . ?
C24 C23 H23B 107.6 . . ?
K3 C28 H28A 80 . . ?
K3 C28 H28B 163.1 . . ?
K3 C28 H28C 79 . . ?
N6 C28 K3 53.7(2) . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C42 C43 H43 117.9 . . ?
C30 C43 C42 124.2(4) . . ?
C30 C43 H43 117.9 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C43 114.5(4) . . ?
C31 C30 H30 122.7 . . ?
C43 C30 H30 122.7 . . ?
N5 C24 C23 107.2(5) . . ?
N5 C24 H24A 110.3 . . ?
N5 C24 H24B 110.3 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
K3 C27 H27A 79.1 . . ?
K3 C27 H27B 159.1 . . ?
N6 C27 K3 51.7(2) . . ?
N6 C27 C26 117.9(5) . . ?
N6 C27 H27A 107.8 . . ?
N6 C27 H27B 107.8 . . ?
C26 C27 K3 88.4(4) . . ?
C26 C27 H27A 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.2 . . ?
N6 C27A H27C 110.6 . . ?
N6 C27A H27D 110.6 . . ?
N6 C27A C26A 105.7(5) . . ?
H27C C27A H27D 108.7 . . ?
C26A C27A H27C 110.6 . . ?
C26A C27A H27D 110.6 . . ?
K3 C22 H22A 83.6 . . ?
K3 C22 H22B 76.9 . . ?
K3 C22 H22C 161.4 . . ?
N4 C22 K3 52.4(3) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Ni2 C16A K1 82.89(17) . . ?
Ni2 C16A K3 78.96(15) . . ?
K1 C16A K3 146.89(17) . . ?
C21A C16A Ni2 117.6(3) . . ?
C21A C16A K1 97.7(2) . . ?
C21A C16A K3 115.3(2) . . ?
C21A C16A C17A 120 . . ?
C17A C16A Ni2 122.1(3) . . ?
C17A C16A K1 84.8(2) . . ?
C17A C16A K3 81.8(2) . . ?
C16A C21A H21A 120 . . ?
C16A C21A C20A 120 . . ?
C20A C21A H21A 120 . . ?
C21A C20A H20A 120 . . ?
C18A C20A C21A 120 . . ?
C18A C20A H20A 120 . . ?
C20A C18A H18A 120 . . ?
C20A C18A C19A 120 . . ?
C19A C18A H18A 120 . . ?
C18A C19A H19A 120 . . ?
C18A C19A C17A 120 . . ?
C17A C19A H19A 120 . . ?
C16A C17A H17A 120 . . ?
C19A C17A C16A 120 . . ?
C19A C17A H17A 120 . . ?
N6 C29A H29D 109.5 . . ?
N6 C29A H29E 109.5 . . ?
N6 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N6 C28A H28D 109.5 . . ?
N6 C28A H28E 109.5 . . ?
N6 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30A C43A H43A 118.5 . . ?
C30A C43A C42A 123.0(6) . . ?
C42A C43A H43A 118.5 . . ?
C43A C30A H30A 122.3 . . ?
C31A C30A C43A 115.4(7) . . ?
C31A C30A H30A 122.3 . . ?
C30A C31A H31A 118.3 . . ?
C32A C31A C30A 123.4(7) . . ?
C32A C31A H31A 118.3 . . ?
K3 C32A H32A 101.2 . . ?
C31A C32A K3 106.0(4) . . ?
C31A C32A H32A 120.5 . . ?
C31A C32A C33A 119.1(6) . . ?
C33A C32A K3 61.8(4) . . ?
C33A C32A H32A 120.5 . . ?
C39A C36A C40A 120 . . ?
C39A C36A C41A 123.6(5) . . ?
C40A C36A C41A 116.3(5) . . ?
C36A C39A H39A 120 . . ?
C34A C39A C36A 120 . . ?
C34A C39A H39A 120 . . ?
C39A C34A H34A 120 . . ?
C38A C34A C39A 120 . . ?
C38A C34A H34A 120 . . ?
C34A C38A H38A 120 . . ?
C34A C38A C37A 120 . . ?
C37A C38A H38A 120 . . ?
C38A C37A H37A 120 . . ?
C38A C37A C40A 120 . . ?
C40A C37A H37A 120 . . ?
C36A C40A C35A 120.9(4) . . ?
C37A C40A C36A 120 . . ?
C37A C40A C35A 119.1(4) . . ?
C36A C41A H41A 118 . . ?
C42A C41A C36A 124.1(6) . . ?
C42A C41A H41A 118 . . ?
C43A C42A K3 103.0(5) . . ?
C41A C42A K3 98.2(9) . . ?
C41A C42A C43A 122.6(4) . . ?
C41A C42A C33A 118.4(5) . . ?
C33A C42A K3 66.3(5) . . ?
C33A C42A C43A 119.1(5) . . ?
C32A C33A K3 94.1(5) . . ?
C32A C33A C42A 119.5(5) . . ?
C42A C33A K3 88.5(5) . . ?
C35A C33A K3 87.8(5) . . ?
C35A C33A C32A 121.9(5) . . ?
C35A C33A C42A 118.6(4) . . ?
C40A C35A H35A 119.2 . . ?
C33A C35A C40A 121.6(5) . . ?
C33A C35A H35A 119.2 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N5A C25A H25D 109.5 . . ?
N5A C25A H25E 109.5 . . ?
N5A C25A H25F 109.5 . . ?
H24C C24A H24D 107.5 . . ?
C23A C24A H24C 108.4 . . ?
C23A C24A H24D 108.4 . . ?
N5A C24A H24C 108.4 . . ?
N5A C24A H24D 108.4 . . ?
N5A C24A C23A 115.3(7) . . ?
C27A C26A H26C 104.3 . . ?
C27A C26A H26D 104.3 . . ?
H26C C26A H26D 105.6 . . ?
N5A C26A C27A 131.8(7) . . ?
N5A C26A H26C 104.3 . . ?
N5A C26A H26D 104.3 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N4A C44A H44D 109.5 . . ?
N4A C44A H44E 109.5 . . ?
N4A C44A H44F 109.5 . . ?
K3 C22A H22D 80.8 . . ?
K3 C22A H22E 77.5 . . ?
K3 C22A H22F 163.7 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N4A C22A K3 54.4(5) . . ?
N4A C22A H22D 109.5 . . ?
N4A C22A H22E 109.5 . . ?
N4A C22A H22F 109.5 . . ?
C24A C23A H23C 107.5 . . ?
C24A C23A H23D 107.5 . . ?
H23C C23A H23D 107 . . ?
N4A C23A C24A 119.4(7) . . ?
N4A C23A H23C 107.5 . . ?
N4A C23A H23D 107.5 . . ?
C44A N4A K3 111.1(5) . . ?
C44A N4A C22A 109.7(8) . . ?
C44A N4A C23A 109.0(7) . . ?
C22A N4A K3 101.4(5) . . ?
C23A N4A K3 116.1(5) . . ?
C23A N4A C22A 109.2(8) . . ?
C25A N5A K3 109.3(6) . . ?
C24A N5A K3 110.1(5) . . ?
C24A N5A C25A 100.2(7) . . ?
C24A N5A C26A 130.0(9) . . ?
C26A N5A K3 98.9(5) . . ?
C26A N5A C25A 107.6(7) . . ?
K1 C3A H3AA 86.7 . . ?
K1 C3A H3AB 156.7 . . ?
N1 C3A K1 51.0(5) . . ?
N1 C3A H3AA 106 . . ?
N1 C3A H3AB 106 . . ?
N1 C3A C4A 125.2(16) . . ?
H3AA C3A H3AB 106.3 . . ?
C4A C3A K1 88.2(7) . . ?
C4A C3A H3AA 106 . . ?
C4A C3A H3AB 106 . . ?
N2 C4A C5 46.8(5) . . ?
N2 C4A C3A 99.6(14) . . ?
N2 C4A H4AA 111.9 . . ?
N2 C4A H4AB 111.9 . . ?
C5 C4A H4AA 67.1 . . ?
C5 C4A H4AB 115.9 . . ?
C3A C4A C5 129.1(9) . . ?
C3A C4A H4AA 111.9 . . ?
C3A C4A H4AB 111.9 . . ?
H4AA C4A H4AB 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 C10 C11 C12 176.1(2) . . . . ?
Ni2 C10 C15 C14 -174.6(3) . . . . ?
Ni2 C16 C21 C20 -173.0(2) . . . . ?
Ni2 C16 C17 K1 80.69(15) . . . . ?
Ni2 C16 C17 K3 -82.75(15) . . . . ?
Ni2 C16 C17 C18 173.3(2) . . . . ?
Ni2 C16A C21A C20A 174.3(4) . . . . ?
Ni2 C16A C17A C19A -174.1(4) . . . . ?
K1 Ni2 C16A K3 152.17(15) . . . . ?
K1 Ni2 C16A C21A -95.0(3) . . . . ?
K1 Ni2 C16A C17A 79.2(3) . . . . ?
K1 N2 C6 C7 33.3(2) . . . . ?
K1 N2 C4 C3 -41.7(4) . . . . ?
K1 N2 C4A C5 -94.4(6) . . . . ?
K1 N2 C4A C3A 41.7(18) . . . . ?
K1 N1 C3 C4 -43.4(4) . . . . ?
K1 N1 C3A C4A 52(2) . . . . ?
K1 N3 C7 C6 46.9(3) . . . . ?
K1 C10 C11 C12 -120.1(3) . . . . ?
K1 C10 C15 C14 93.5(4) . . . . ?
K1 C16 C21 C20 -101.86(15) . . . . ?
K1 C16 C17 K3 -163.44(14) . . . . ?
K1 C16 C17 C18 92.62(13) . . . . ?
K1 C16A C21A C20A 88.4(2) . . . . ?
K1 C16A C17A C19A -95.8(2) . . . . ?
K1 C3A C4A N2 -28.3(12) . . . . ?
K1 C3A C4A C5 12.4(19) . . . . ?
K3 Ni2 C16A K1 -152.17(15) . . . . ?
K3 Ni2 C16A C21A 112.9(3) . . . . ?
K3 Ni2 C16A C17A -72.9(3) . . . . ?
K3 N6 C27 C26 62.8(7) . . . . ?
K3 N6 C27A C26A -44.5(5) . . . . ?
K3 N4 C23 C24 -52.8(8) . . . . ?
K3 N5 C26 C27 18.4(9) . . . . ?
K3 N5 C24 C23 -36.3(6) . . . . ?
K3 C16 C21 C20 106.01(16) . . . . ?
K3 C16 C17 K1 163.44(14) . . . . ?
K3 C16 C17 C18 -103.94(15) . . . . ?
K3 C42 C33 C34 -83.6(5) . . . . ?
K3 C42 C33 C32 95.9(4) . . . . ?
K3 C42 C43 C30 -88.8(4) . . . . ?
K3 C33 C32 C31 104.8(8) . . . . ?
K3 C16A C21A C20A -95.2(2) . . . . ?
K3 C16A C17A C19A 114.5(2) . . . . ?
K3 C32A C33A C42A -90.6(8) . . . . ?
K3 C32A C33A C35A 89.9(8) . . . . ?
K3 C42A C33A C32A 93.8(7) . . . . ?
K3 C42A C33A C35A -86.6(8) . . . . ?
K3 C33A C35A C40A -87.5(10) . . . . ?
K3 C22A N4A C44A -117.6(7) . . . . ?
K3 C22A N4A C23A 123.0(7) . . . . ?
N2 C6 C7 N3 -55.1(3) . . . . ?
N2 C4 C3 N1 57.9(5) . . . . ?
N6 C27A C26A N5A 61.2(11) . . . . ?
N1 C3A C4A N2 -66(3) . . . . ?
N1 C3A C4A C5 -25(3) . . . . ?
C6 N2 C4 C3 -169.3(3) . . . . ?
C6 N2 C4A C5 112.1(6) . . . . ?
C6 N2 C4A C3A -111.8(11) . . . . ?
C10 Ni2 C16A K1 -49.40(16) . . . . ?
C10 Ni2 C16A K3 102.77(12) . . . . ?
C10 Ni2 C16A C21A -144.4(3) . . . . ?
C10 Ni2 C16A C17A 29.8(3) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C10 C15 C14 C13 -2.0(6) . . . . ?
C11 C10 C15 C14 1.1(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C4 N2 C6 C7 160.6(3) . . . . ?
N4 C23 C24 N5 62.3(9) . . . . ?
C15 C10 C11 C12 0.5(4) . . . . ?
C15 C14 C13 C12 1.3(6) . . . . ?
C40 C39 C38 C37 0 . . . . ?
C40 C35 C34 C33 -4.5(8) . . . . ?
C40 C41 C42 K3 62.6(11) . . . . ?
C40 C41 C42 C33 -2.2(14) . . . . ?
C40 C41 C42 C43 177.1(8) . . . . ?
C39 C40 C35 C36 0 . . . . ?
C39 C40 C35 C34 -177.9(7) . . . . ?
C39 C40 C41 C42 -178.9(8) . . . . ?
C39 C38 C37 C36 0 . . . . ?
C38 C37 C36 C35 0 . . . . ?
C37 C36 C35 C40 0 . . . . ?
C37 C36 C35 C34 177.7(8) . . . . ?
C36 C35 C34 C33 177.7(5) . . . . ?
C35 C40 C39 C38 0 . . . . ?
C35 C40 C41 C42 0.9(14) . . . . ?
C35 C34 C33 K3 -83.8(7) . . . . ?
C35 C34 C33 C42 3.2(9) . . . . ?
C35 C34 C33 C32 -176.3(6) . . . . ?
C41 C40 C39 C38 179.8(9) . . . . ?
C41 C40 C35 C36 -179.8(9) . . . . ?
C41 C40 C35 C34 2.3(8) . . . . ?
C41 C42 C33 K3 83.8(7) . . . . ?
C41 C42 C33 C34 0.2(9) . . . . ?
C41 C42 C33 C32 179.8(7) . . . . ?
C41 C42 C43 C30 161.3(7) . . . . ?
N5 C26 C27 K3 -14.2(7) . . . . ?
N5 C26 C27 N6 -58.5(10) . . . . ?
C16 C21 C20 C19 0 . . . . ?
C21 C16 C17 K1 -92.62(13) . . . . ?
C21 C16 C17 K3 103.94(15) . . . . ?
C21 C16 C17 C18 0 . . . . ?
C21 C20 C19 C18 0 . . . . ?
C20 C19 C18 C17 0 . . . . ?
C19 C18 C17 K1 59.83(13) . . . . ?
C19 C18 C17 K3 -65.20(16) . . . . ?
C19 C18 C17 C16 0 . . . . ?
C17 C16 C21 C20 0 . . . . ?
C8 N3 C7 C6 -65.0(3) . . . . ?
C42 C33 C32 C31 12.1(10) . . . . ?
C42 C43 C30 C31 24.5(9) . . . . ?
C1 N1 C3 C4 70.9(4) . . . . ?
C1 N1 C3A K1 100.1(3) . . . . ?
C1 N1 C3A C4A 152(2) . . . . ?
C34 C33 C32 C31 -168.4(8) . . . . ?
C33 C42 C43 C30 -19.5(7) . . . . ?
C5 N2 C6 C7 -73.1(3) . . . . ?
C5 N2 C4 C3 66.8(4) . . . . ?
C5 N2 C4A C3A 136.1(14) . . . . ?
C9 N3 C7 C6 172.1(3) . . . . ?
C2 N1 C3 C4 -167.1(3) . . . . ?
C2 N1 C3A K1 -140.9(11) . . . . ?
C2 N1 C3A C4A -89.2(19) . . . . ?
C32 C31 C30 C43 -10.7(13) . . . . ?
C26 N5 C24 C23 -157.6(6) . . . . ?
C23 N4 C22 K3 118.0(6) . . . . ?
C28 N6 C27 K3 106.5(4) . . . . ?
C28 N6 C27 C26 169.3(7) . . . . ?
C43 C42 C33 K3 -95.5(4) . . . . ?
C43 C42 C33 C34 -179.1(5) . . . . ?
C43 C42 C33 C32 0.5(7) . . . . ?
C29 N6 C28 K3 119.3(4) . . . . ?
C29 N6 C27 K3 -124.3(4) . . . . ?
C29 N6 C27 C26 -61.5(8) . . . . ?
C30 C31 C32 C33 -6.7(14) . . . . ?
C24 N5 C26 C27 141.9(7) . . . . ?
C25 N5 C26 C27 -103.6(7) . . . . ?
C25 N5 C24 C23 87.8(7) . . . . ?
C27 N6 C28 K3 -108.4(4) . . . . ?
C27A C26A N5A K3 -37.8(11) . . . . ?
C27A C26A N5A C25A -151.4(10) . . . . ?
C27A C26A N5A C24A 88.1(13) . . . . ?
C22 N4 C23 C24 -167.5(7) . . . . ?
C44 N4 C23 C24 69.8(9) . . . . ?
C44 N4 C22 K3 -114.9(6) . . . . ?
C16A C21A C20A C18A 0 . . . . ?
C21A C16A C17A C19A 0 . . . . ?
C21A C20A C18A C19A 0 . . . . ?
C20A C18A C19A C17A 0 . . . . ?
C18A C19A C17A C16A 0 . . . . ?
C17A C16A C21A C20A 0 . . . . ?
C29A N6 C27A C26A -162.8(6) . . . . ?
C28A N6 C27A C26A 89.7(7) . . . . ?
C43A Ni2 C16A K1 127.66(18) . . . . ?
C43A Ni2 C16A K3 -80.17(19) . . . . ?
C43A Ni2 C16A C21A 32.7(3) . . . . ?
C43A Ni2 C16A C17A -153.1(3) . . . . ?
C43A C30A C31A C32A -4(2) . . . . ?
C43A C42A C33A K3 -92.1(7) . . . . ?
C43A C42A C33A C32A 1.7(13) . . . . ?
C43A C42A C33A C35A -178.8(8) . . . . ?
C30A Ni2 C16A K1 128.4(4) . . . . ?
C30A Ni2 C16A K3 -79.5(5) . . . . ?
C30A Ni2 C16A C21A 33.4(6) . . . . ?
C30A Ni2 C16A C17A -152.4(5) . . . . ?
C30A C43A C42A K3 -77.8(13) . . . . ?
C30A C43A C42A C41A 173.5(16) . . . . ?
C30A C43A C42A C33A -7.8(17) . . . . ?
C30A C31A C32A K3 64.4(14) . . . . ?
C30A C31A C32A C33A -1.8(16) . . . . ?
C31A C32A C33A K3 93.5(6) . . . . ?
C31A C32A C33A C42A 2.9(12) . . . . ?
C31A C32A C33A C35A -176.6(8) . . . . ?
C32A C33A C35A C40A 179.1(9) . . . . ?
C36A C39A C34A C38A 0 . . . . ?
C36A C40A C35A C33A 2.5(13) . . . . ?
C36A C41A C42A K3 65.8(18) . . . . ?
C36A C41A C42A C43A 177.0(14) . . . . ?
C36A C41A C42A C33A -2(2) . . . . ?
C39A C36A C40A C37A 0 . . . . ?
C39A C36A C40A C35A 178.7(11) . . . . ?
C39A C36A C41A C42A -179.0(12) . . . . ?
C39A C34A C38A C37A 0 . . . . ?
C34A C38A C37A C40A 0 . . . . ?
C38A C37A C40A C36A 0 . . . . ?
C38A C37A C40A C35A -178.7(11) . . . . ?
C37A C40A C35A C33A -178.8(8) . . . . ?
C40A C36A C39A C34A 0 . . . . ?
C40A C36A C41A C42A 4(2) . . . . ?
C41A C36A C39A C34A -177.2(15) . . . . ?
C41A C36A C40A C37A 177.4(14) . . . . ?
C41A C36A C40A C35A -4.0(13) . . . . ?
C41A C42A C33A K3 86.6(11) . . . . ?
C41A C42A C33A C32A -179.5(11) . . . . ?
C41A C42A C33A C35A 0.0(16) . . . . ?
C42A C43A C30A C31A 9(2) . . . . ?
C42A C33A C35A C40A -0.4(15) . . . . ?
C24A C23A N4A K3 30.3(11) . . . . ?
C24A C23A N4A C44A 156.7(10) . . . . ?
C24A C23A N4A C22A -83.4(11) . . . . ?
C23A C24A N5A K3 41.4(10) . . . . ?
C23A C24A N5A C25A 156.4(9) . . . . ?
C23A C24A N5A C26A -80.1(12) . . . . ?
N5A C24A C23A N4A -51.4(14) . . . . ?
C4A N2 C6 C7 -172.2(11) . . . . ?


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


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

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

data_23eh117_amb-1068
_database_code_depnum_ccdc_archive 'CCDC 2326087'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H76 Li4 N4 Ni2 O2'
_chemical_formula_sum            'C50 H76 Li4 N4 Ni2 O2'
_chemical_formula_weight         910.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168  H260  Li16  N44  Ni8  O1  '
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.94240(10)
_cell_length_b                   20.8208(2)
_cell_length_c                   22.7000(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.7330(10)
_cell_angle_gamma                90
_cell_volume                     5145.86(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66293
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      31.9970
_cell_measurement_theta_min      2.3570
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0703
1 -1 0 0.0661
-1 0 0 0.0613
-1 -1 0 0.0585
1 1 0 0.0643
-1 1 -1 0.0607
1 -1 1 0.0512
-1 0 -1 0.0571
1 0 1 0.0552
-1 -1 -1 0.0510
0 1 -1 0.0685
0 0 -1 0.0269
0 0 1 0.0231
0 -1 -1 0.0502
0 1 1 0.0760
0 1 0 0.0839
0 -1 0 0.0526
1 0 -1 0.0622
1 1 -1 0.0692

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.05
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
-0.9986 0.9991 0.0006 -0.0670 0.0178 -0.0242
0.9986 -0.9991 -0.0006 0.0670 -0.0178 0.0242
-0.9988 0.0000 0.0010 -0.0635 0.0110 0.0090
-0.9990 -0.9991 0.0014 -0.0600 0.0041 0.0421
0.9990 0.9991 -0.0014 0.0600 -0.0041 -0.0421
-0.9991 0.9989 -0.9978 -0.0761 -0.0118 -0.0293
0.9991 -0.9989 0.9978 0.0761 0.0118 0.0293
-0.9993 -0.0002 -0.9974 -0.0726 -0.0186 0.0038
0.9993 0.0002 0.9974 0.0726 0.0186 -0.0038
-0.9995 -0.9993 -0.9970 -0.0690 -0.0255 0.0370
-0.0003 0.9989 -0.9989 -0.0125 -0.0227 -0.0383
-0.0005 -0.0002 -0.9985 -0.0090 -0.0296 -0.0051
0.0005 0.0002 0.9985 0.0090 0.0296 0.0051
-0.0006 -0.9993 -0.9981 -0.0055 -0.0364 0.0280
0.0006 0.9993 0.9981 0.0055 0.0364 -0.0280
0.0002 0.9991 -0.0004 -0.0035 0.0068 -0.0332
-0.0002 -0.9991 0.0004 0.0035 -0.0068 0.0332
0.9983 -0.0003 -0.9995 0.0545 -0.0405 -0.0141
0.9985 0.9988 -0.9999 0.0510 -0.0337 -0.0473

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            154783
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  67.00   0.50   10.00    --   13.91-115.00-151.00  114
  2  ω    -67.00  -7.00   0.50   10.00    --  -14.37 115.00 -62.00  120
  3  ω    -94.00 -39.00   0.50   10.00    --  -14.37 174.00  77.00  110
  4  ω    -25.00  50.00   0.50   10.00    --  -14.37  19.00 -90.00  150
  5  ω    -18.00  29.00   0.50   10.00    --  -14.37 -99.00-180.00   94
  6  ω    -83.00 -22.00   0.50   10.00    --  -14.37 140.00 156.49  122
  7  ω    -96.00 -21.00   0.50   10.00    --  -14.37 -38.00  30.00  150
  8  ω    -96.00 -36.00   0.50   10.00    --  -14.37 -38.00 -90.00  120
  9  ω    -25.00  68.00   0.50   10.00    --  -14.37  19.00  60.00  186
 10  ω    -38.00  64.00   0.50   10.00    --  -14.37  57.00  90.00  204
 11  ω    -86.00 -43.50   0.50   10.00    --  -14.37 144.00-107.62   85
 12  ω    -90.00 -42.00   0.50   10.00    --  -14.37-178.00  60.00   96
 13  ω    -80.00 -19.00   0.50   10.00    --  -14.37 135.00  60.81  122
 14  ω    -42.50 -21.00   0.50   10.00    --  -14.37 138.00  79.30   43
 15  ω     47.50  63.00   0.50   10.00    --  -14.37   0.00-150.00   31
 16  ω    -80.00 -45.00   0.50   10.00    --  -14.37 143.00  -2.96   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0636105000
_diffrn_orient_matrix_UB_12      -0.0035148000
_diffrn_orient_matrix_UB_13      0.0090122000
_diffrn_orient_matrix_UB_21      -0.0109358000
_diffrn_orient_matrix_UB_22      0.0068623000
_diffrn_orient_matrix_UB_23      0.0296255000
_diffrn_orient_matrix_UB_31      -0.0089905000
_diffrn_orient_matrix_UB_32      -0.0331815000
_diffrn_orient_matrix_UB_33      0.0051608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12332
_reflns_number_total             15039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         15039
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+0.9167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_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. Restrained distances
 C29-C30A \\sim C29A-C30
 with sigma of 0.01
 O2A-C29A \\sim O2-C29
 with sigma of 0.01
 O2A-Li3 \\sim O2-Li3
 with sigma of 0.01
 N4-C49 \\sim N4-C49A
 with sigma of 0.01
 O2A-C31A \\sim O2-C31
 with sigma of 0.01
 C31-C32 \\sim C31A-C32A
 with sigma of 0.01
 N4-C50 \\sim N4-C50A
 with sigma of 0.01
 N4-C48 \\sim N4-C48A
 with sigma of 0.01
 C48A-C47 \\sim C48-C47
 with sigma of 0.01
 O1A-Li2 \\sim O1-Li2
 with sigma of 0.01
 O1A-C25A \\sim O1-C25
 with sigma of 0.01
 O1-C27 \\sim O1A-C27A
 with sigma of 0.01
 C26-C25 \\sim C26A-C25A
 with sigma of 0.01
 C28-C27 \\sim C28A-C27A
 with sigma of 0.01
 N2-C18A \\sim N2-C18
 with sigma of 0.01
 N2-C17A \\sim N2-C17
 with sigma of 0.01
 N2-C16A \\sim N2-C16
 with sigma of 0.01
 C16A-C15 \\sim C16-C15
 with sigma of 0.01
3. Rigid bond restraints
 C30A, C29, O2, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C29A, O2A, C31A, C32A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28A, C27A, O1A, C25A, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C25, C26, C27, C28
 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(C30A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C50) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C49)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C47) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C28) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(O2A)=Sof(C30A)=Sof(H30B)=Sof(H30A)=Sof(H30C)=Sof(C29A)=Sof(H29D)=
 Sof(H29C)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C29)=
 Sof(H29B)=Sof(H29A)=Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(O2)=FVAR(1)
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=1-FVAR(2)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 FVAR(2)
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(3)
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(3)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(O1A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 1-FVAR(4)
 Sof(O1)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C25)=Sof(H25A)=Sof(H25B)=FVAR(4)
 Sof(C18A)=Sof(H18F)=Sof(H18E)=Sof(H18D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=1-FVAR(5)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 FVAR(5)
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(6)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C47(H47A,H47B), C47(H47C,H47D), C16(H16A,
 H16B), C27(H27A,H27B), C48(H48A,H48B), C31(H31A,H31B), C29(H29B,H29A),
 C25(H25A,H25B), C29A(H29D,H29C), C31A(H31C,H31D), C48A(H48C,H48D), C27A(H27C,
 H27D), C25A(H25C,H25D), C16A(H16C,H16D)
6.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C49(H49A,H49B,H49C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C50(H50A,H50B,H50C), C28(H28A,H28B,H28C), C49A(H49D,H49E,H49F),
 C50A(H50D,H50E,H50F), C28A(H28D,H28E,H28F), C26A(H26D,H26E,H26F), C18A(H18F,
 H18E,H18D), C17A(H17D,H17E,H17F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C24(H24), C22(H22), C21(H21), C8(H8), C12(H12), C38(H38), C23(H23),
 C34(H34), C11(H11), C10(H10), C44(H44), C40(H40), C9(H9), C3(H3), C6(H6),
 C37(H37), C4(H4), C5(H5), C35(H35), C43(H43), C36(H36), C41(H41), C42(H42)
6.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C32(H32A,H32B,H32C), C30A(H30B,H30A,H30C), C30(H30D,H30E,H30F),
 C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni 0.36543(2) 0.40545(2) 0.23642(2) 0.02357(4) Uani 1 1 d . . . . .
Ni2 Ni 0.41474(2) 0.34738(2) 0.35019(2) 0.02559(4) Uani 1 1 d . . . . .
O2A O 0.4993(6) 0.2215(4) 0.2154(5) 0.0429(12) Uani 0.409(6) 1 d D U P A 2
C19 C 0.50124(10) 0.40263(5) 0.29861(5) 0.0255(2) Uani 1 1 d . . . . .
N3 N 0.64550(11) 0.36758(6) 0.49408(5) 0.0394(2) Uani 1 1 d . . . . .
C20 C 0.39842(10) 0.43476(5) 0.31881(5) 0.0256(2) Uani 1 1 d . . . . .
N1 N 0.43658(12) 0.56257(6) 0.15501(5) 0.0434(3) Uani 1 1 d . . . . .
O1 O 0.03285(13) 0.39660(9) 0.32740(8) 0.0502(4) Uani 0.822(3) 1 d D U P B 1
N4 N 0.49921(12) 0.25986(6) 0.52942(5) 0.0433(3) Uani 1 1 d D . . . .
N2 N 0.27024(12) 0.50437(6) 0.06176(5) 0.0433(3) Uani 1 1 d D . . . .
C7 C 0.44159(11) 0.37534(5) 0.16570(5) 0.0278(2) Uani 1 1 d . . . . .
C1 C 0.19771(11) 0.43515(6) 0.20940(5) 0.0295(2) Uani 1 1 d . . . . .
C33 C 0.51356(12) 0.26807(5) 0.35915(5) 0.0305(2) Uani 1 1 d . . . . .
C39 C 0.29515(12) 0.34188(6) 0.40944(6) 0.0343(3) Uani 1 1 d . . . . .
C2 C 0.14810(13) 0.49456(6) 0.22576(6) 0.0368(3) Uani 1 1 d . . . . .
H2 H 0.200299 0.523213 0.249116 0.044 Uiso 1 1 calc R U . . .
C24 C 0.61908(11) 0.43253(6) 0.30537(5) 0.0312(2) Uani 1 1 d . . . . .
H24 H 0.688382 0.411055 0.292631 0.037 Uiso 1 1 calc R U . . .
C22 C 0.52916(13) 0.52548(6) 0.34929(6) 0.0390(3) Uani 1 1 d . . . . .
H22 H 0.539420 0.567291 0.365792 0.047 Uiso 1 1 calc R U . . .
C21 C 0.41446(12) 0.49742(6) 0.34395(5) 0.0327(2) Uani 1 1 d . . . . .
H21 H 0.346316 0.519706 0.356950 0.039 Uiso 1 1 calc R U . . .
C8 C 0.56345(12) 0.39225(6) 0.15689(6) 0.0368(3) Uani 1 1 d . . . . .
H8 H 0.608334 0.417554 0.186430 0.044 Uiso 1 1 calc R U . . .
C12 C 0.38471(13) 0.33781(6) 0.11882(6) 0.0366(3) Uani 1 1 d . . . . .
H12 H 0.301736 0.325216 0.120678 0.044 Uiso 1 1 calc R U . . .
C38 C 0.46472(15) 0.20651(6) 0.36884(6) 0.0420(3) Uani 1 1 d . . . . .
H38 H 0.378461 0.202660 0.369918 0.050 Uiso 1 1 calc R U . . .
C23 C 0.63193(12) 0.49274(6) 0.33047(6) 0.0383(3) Uani 1 1 d . . . . .
H23 H 0.710549 0.512502 0.335214 0.046 Uiso 1 1 calc R U . . .
C34 C 0.64232(13) 0.26773(6) 0.35934(6) 0.0401(3) Uani 1 1 d . . . . .
H34 H 0.682287 0.307267 0.352971 0.048 Uiso 1 1 calc R U . . .
C11 C 0.44314(14) 0.31814(7) 0.06993(6) 0.0434(3) Uani 1 1 d . . . . .
H11 H 0.400422 0.291848 0.040483 0.052 Uiso 1 1 calc R U . . .
C10 C 0.56219(14) 0.33654(7) 0.06406(6) 0.0441(3) Uani 1 1 d . . . . .
H10 H 0.602088 0.323562 0.030716 0.053 Uiso 1 1 calc R U . . .
C44 C 0.28759(14) 0.39051(7) 0.45238(6) 0.0434(3) Uani 1 1 d . . . . .
H44 H 0.342722 0.425761 0.452433 0.052 Uiso 1 1 calc R U . . .
C40 C 0.20739(14) 0.29201(7) 0.41338(7) 0.0470(3) Uani 1 1 d . . . . .
H40 H 0.208904 0.256640 0.387026 0.056 Uiso 1 1 calc R U . . .
C9 C 0.62208(14) 0.37428(8) 0.10781(6) 0.0456(3) Uani 1 1 d . . . . .
H9 H 0.703825 0.388082 0.104396 0.055 Uiso 1 1 calc R U . . .
C3 C 0.02751(15) 0.51350(8) 0.20970(7) 0.0510(4) Uani 1 1 d . . . . .
H3 H 0.000253 0.554277 0.221861 0.061 Uiso 1 1 calc R U . . .
C6 C 0.11102(13) 0.39717(7) 0.17502(7) 0.0444(3) Uani 1 1 d . . . . .
H6 H 0.136814 0.356493 0.161894 0.053 Uiso 1 1 calc R U . . .
C37 C 0.53584(19) 0.15138(7) 0.37687(8) 0.0580(4) Uani 1 1 d . . . . .
H37 H 0.497250 0.111211 0.382190 0.070 Uiso 1 1 calc R U . . .
C4 C -0.05284(15) 0.47381(9) 0.17636(8) 0.0573(4) Uani 1 1 d . . . . .
H4 H -0.135521 0.486385 0.165606 0.069 Uiso 1 1 calc R U . . .
C5 C -0.00988(14) 0.41557(9) 0.15916(8) 0.0585(4) Uani 1 1 d . . . . .
H5 H -0.063541 0.387384 0.136066 0.070 Uiso 1 1 calc R U . . .
C15 C 0.41828(17) 0.58960(8) 0.09499(8) 0.0549(4) Uani 1 1 d D U . . .
H15A H 0.481369 0.572108 0.071025 0.066 Uiso 0.916(4) 1 calc R U P C 1
H15B H 0.428726 0.636799 0.097109 0.066 Uiso 0.916(4) 1 calc R U P C 1
H15C H 0.497272 0.608046 0.085361 0.066 Uiso 0.084(4) 1 calc R U P C 2
H15D H 0.358789 0.625398 0.095222 0.066 Uiso 0.084(4) 1 calc R U P C 2
C45 C 0.59970(18) 0.43292(8) 0.49832(8) 0.0605(4) Uani 1 1 d . . . . .
H45A H 0.663442 0.459844 0.519254 0.091 Uiso 1 1 calc R U . . .
H45B H 0.526747 0.432773 0.520092 0.091 Uiso 1 1 calc R U . . .
H45C H 0.578079 0.450123 0.458449 0.091 Uiso 1 1 calc R U . . .
C35 C 0.71462(17) 0.21272(8) 0.36832(8) 0.0577(4) Uani 1 1 d . . . . .
H35 H 0.801259 0.215619 0.368304 0.069 Uiso 1 1 calc R U . . .
C43 C 0.20332(19) 0.38951(10) 0.49477(8) 0.0636(5) Uani 1 1 d . . . . .
H43 H 0.204425 0.422665 0.523564 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6606(2) 0.15422(8) 0.37722(9) 0.0637(5) Uani 1 1 d . . . . .
H36 H 0.709220 0.116564 0.383469 0.076 Uiso 1 1 calc R U . . .
C46 C 0.76078(16) 0.37010(10) 0.46679(9) 0.0664(5) Uani 1 1 d . . . . .
H46A H 0.746397 0.389941 0.427565 0.100 Uiso 1 1 calc R U . . .
H46B H 0.792389 0.326442 0.462815 0.100 Uiso 1 1 calc R U . . .
H46C H 0.820909 0.395621 0.491698 0.100 Uiso 1 1 calc R U . . .
C47 C 0.66390(19) 0.33858(9) 0.55340(7) 0.0627(5) Uani 1 1 d D U . . .
H47A H 0.689883 0.372582 0.582477 0.075 Uiso 0.782(5) 1 calc R U P D 1
H47B H 0.731450 0.306878 0.554040 0.075 Uiso 0.782(5) 1 calc R U P D 1
H47C H 0.752663 0.340679 0.566942 0.075 Uiso 0.218(5) 1 calc R U P D 2
H47D H 0.620793 0.365694 0.580585 0.075 Uiso 0.218(5) 1 calc R U P D 2
C14 C 0.56812(17) 0.55831(9) 0.17465(9) 0.0644(5) Uani 1 1 d . . . . .
H14A H 0.608822 0.531820 0.146732 0.097 Uiso 1 1 calc R U . . .
H14B H 0.579422 0.538779 0.214095 0.097 Uiso 1 1 calc R U . . .
H14C H 0.604016 0.601468 0.176230 0.097 Uiso 1 1 calc R U . . .
C41 C 0.11987(16) 0.29214(10) 0.45346(9) 0.0649(5) Uani 1 1 d . . . . .
H41 H 0.060546 0.258732 0.452319 0.078 Uiso 1 1 calc R U . . .
C42 C 0.11819(19) 0.34026(11) 0.49488(9) 0.0736(6) Uani 1 1 d . . . . .
H42 H 0.059653 0.339731 0.523095 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3782(2) 0.60334(8) 0.19662(9) 0.0673(5) Uani 1 1 d . . . . .
H13A H 0.413865 0.646520 0.196650 0.101 Uiso 1 1 calc R U . . .
H13B H 0.391883 0.584968 0.236478 0.101 Uiso 1 1 calc R U . . .
H13C H 0.289806 0.605836 0.184586 0.101 Uiso 1 1 calc R U . . .
C16 C 0.29246(18) 0.57406(8) 0.06523(8) 0.0535(6) Uani 0.916(4) 1 d D U P C 1
H16A H 0.229571 0.594378 0.087601 0.064 Uiso 0.916(4) 1 calc R U P C 1
H16B H 0.284103 0.592311 0.024759 0.064 Uiso 0.916(4) 1 calc R U P C 1
C26 C 0.0593(6) 0.49912(16) 0.3764(2) 0.0660(11) Uani 0.822(3) 1 d D U P B 1
H26A H 0.015163 0.532312 0.396383 0.099 Uiso 0.822(3) 1 calc R U P B 1
H26B H 0.126312 0.482070 0.403850 0.099 Uiso 0.822(3) 1 calc R U P B 1
H26C H 0.093195 0.517809 0.341896 0.099 Uiso 0.822(3) 1 calc R U P B 1
C49 C 0.5743(3) 0.20319(15) 0.52504(16) 0.0511(7) Uani 0.745(8) 1 d D U P D 1
H49A H 0.533143 0.173627 0.495868 0.077 Uiso 0.745(8) 1 calc R U P D 1
H49B H 0.654140 0.215622 0.512582 0.077 Uiso 0.745(8) 1 calc R U P D 1
H49C H 0.586332 0.181945 0.563706 0.077 Uiso 0.745(8) 1 calc R U P D 1
C18 C 0.13853(18) 0.49432(12) 0.04405(10) 0.0618(7) Uani 0.910(6) 1 d D U P C 1
H18A H 0.090281 0.515005 0.072838 0.093 Uiso 0.910(6) 1 calc R U P C 1
H18B H 0.116826 0.513077 0.004799 0.093 Uiso 0.910(6) 1 calc R U P C 1
H18C H 0.120791 0.448174 0.042708 0.093 Uiso 0.910(6) 1 calc R U P C 1
C17 C 0.3413(3) 0.47350(13) 0.01878(9) 0.0607(7) Uani 0.910(6) 1 d D U P C 1
H17A H 0.429138 0.480063 0.030380 0.091 Uiso 0.910(6) 1 calc R U P C 1
H17B H 0.323348 0.427386 0.017472 0.091 Uiso 0.910(6) 1 calc R U P C 1
H17C H 0.319383 0.492289 -0.020438 0.091 Uiso 0.910(6) 1 calc R U P C 1
C27 C -0.0474(5) 0.3456(3) 0.3100(3) 0.0833(17) Uani 0.822(3) 1 d D U P B 1
H27A H -0.116710 0.362280 0.282924 0.100 Uiso 0.822(3) 1 calc R U P B 1
H27B H -0.081473 0.327917 0.345365 0.100 Uiso 0.822(3) 1 calc R U P B 1
C48 C 0.5543(2) 0.30641(11) 0.57213(8) 0.0559(7) Uani 0.782(5) 1 d D U P D 1
H48A H 0.577230 0.284204 0.610199 0.067 Uiso 0.782(5) 1 calc R U P D 1
H48B H 0.492203 0.339403 0.579054 0.067 Uiso 0.782(5) 1 calc R U P D 1
C31 C 0.4388(6) 0.1864(3) 0.1867(2) 0.0675(13) Uani 0.591(6) 1 d D U P A 1
H31A H 0.462430 0.140671 0.191687 0.081 Uiso 0.591(6) 1 calc R U P A 1
H31B H 0.426807 0.195834 0.143778 0.081 Uiso 0.591(6) 1 calc R U P A 1
C50 C 0.3767(2) 0.23970(19) 0.54604(17) 0.0601(10) Uani 0.745(8) 1 d D U P D 1
H50A H 0.324830 0.277678 0.549170 0.090 Uiso 0.745(8) 1 calc R U P D 1
H50B H 0.337832 0.210763 0.515674 0.090 Uiso 0.745(8) 1 calc R U P D 1
H50C H 0.386753 0.217379 0.584232 0.090 Uiso 0.745(8) 1 calc R U P D 1
C32 C 0.3237(6) 0.1979(3) 0.2131(3) 0.076(2) Uani 0.591(6) 1 d D U P A 1
H32A H 0.260973 0.167587 0.196419 0.113 Uiso 0.591(6) 1 calc R U P A 1
H32B H 0.295813 0.241930 0.204516 0.113 Uiso 0.591(6) 1 calc R U P A 1
H32C H 0.337348 0.191785 0.256093 0.113 Uiso 0.591(6) 1 calc R U P A 1
C28 C 0.0138(2) 0.29361(12) 0.28001(14) 0.0771(8) Uani 0.822(3) 1 d D U P B 1
H28A H -0.045579 0.259422 0.268805 0.116 Uiso 0.822(3) 1 calc R U P B 1
H28B H 0.046181 0.310610 0.244434 0.116 Uiso 0.822(3) 1 calc R U P B 1
H28C H 0.081423 0.276243 0.306882 0.116 Uiso 0.822(3) 1 calc R U P B 1
C29 C 0.6480(5) 0.2232(3) 0.1886(2) 0.0699(13) Uani 0.591(6) 1 d D U P A 1
H29B H 0.701815 0.258705 0.204523 0.084 Uiso 0.591(6) 1 calc R U P A 1
H29A H 0.632079 0.229226 0.145285 0.084 Uiso 0.591(6) 1 calc R U P A 1
C25 C -0.0261(2) 0.44668(15) 0.35695(16) 0.0894(10) Uani 0.822(3) 1 d D U P B 1
H25A H -0.061376 0.428559 0.391854 0.107 Uiso 0.822(3) 1 calc R U P B 1
H25B H -0.094499 0.464303 0.329890 0.107 Uiso 0.822(3) 1 calc R U P B 1
Li2 Li 0.2087(2) 0.39893(11) 0.31522(11) 0.0384(5) Uani 1 1 d D . . . .
Li1 Li 0.3396(2) 0.47306(10) 0.14752(10) 0.0371(5) Uani 1 1 d . . . . .
Li4 Li 0.4971(2) 0.31238(11) 0.45032(9) 0.0372(5) Uani 1 1 d . . . . .
Li3 Li 0.4947(2) 0.30537(10) 0.25601(10) 0.0372(5) Uani 1 1 d D . . . .
C30A C 0.7145(7) 0.2278(4) 0.2063(4) 0.095(3) Uani 0.409(6) 1 d . U P A 2
H30B H 0.709746 0.267084 0.182409 0.142 Uiso 0.409(6) 1 calc R U P A 2
H30A H 0.784935 0.202100 0.196843 0.142 Uiso 0.409(6) 1 calc R U P A 2
H30C H 0.724378 0.239176 0.248425 0.142 Uiso 0.409(6) 1 calc R U P A 2
C29A C 0.6006(7) 0.1903(4) 0.1932(4) 0.091(2) Uani 0.409(6) 1 d D U P A 2
H29D H 0.583791 0.184625 0.149856 0.110 Uiso 0.409(6) 1 calc R U P A 2
H29C H 0.611428 0.147162 0.211392 0.110 Uiso 0.409(6) 1 calc R U P A 2
C30 C 0.7128(5) 0.1606(2) 0.2010(2) 0.113(2) Uani 0.591(6) 1 d . U P A 1
H30D H 0.666269 0.126073 0.179624 0.169 Uiso 0.591(6) 1 calc R U P A 1
H30E H 0.719216 0.151769 0.243572 0.169 Uiso 0.591(6) 1 calc R U P A 1
H30F H 0.795244 0.162879 0.187764 0.169 Uiso 0.591(6) 1 calc R U P A 1
O2 O 0.5351(4) 0.2262(3) 0.2143(4) 0.0492(10) Uani 0.591(6) 1 d D U P A 1
C31A C 0.3892(7) 0.1846(4) 0.2020(4) 0.068(2) Uani 0.409(6) 1 d D U P A 2
H31C H 0.398897 0.141863 0.220973 0.081 Uiso 0.409(6) 1 calc R U P A 2
H31D H 0.373970 0.178199 0.158628 0.081 Uiso 0.409(6) 1 calc R U P A 2
C32A C 0.2840(7) 0.2186(4) 0.2238(4) 0.0630(19) Uani 0.409(6) 1 d D U P A 2
H32D H 0.281219 0.262849 0.208884 0.094 Uiso 0.409(6) 1 calc R U P A 2
H32E H 0.293565 0.219131 0.267160 0.094 Uiso 0.409(6) 1 calc R U P A 2
H32F H 0.207594 0.196497 0.209739 0.094 Uiso 0.409(6) 1 calc R U P A 2
C49A C 0.5191(16) 0.1907(4) 0.5202(5) 0.076(3) Uani 0.255(8) 1 d D U P D 2
H49D H 0.582056 0.184899 0.492868 0.114 Uiso 0.255(8) 1 calc R U P D 2
H49E H 0.546389 0.170397 0.558237 0.114 Uiso 0.255(8) 1 calc R U P D 2
H49F H 0.442161 0.170853 0.503511 0.114 Uiso 0.255(8) 1 calc R U P D 2
C50A C 0.4084(9) 0.2732(6) 0.5690(4) 0.067(3) Uani 0.255(8) 1 d D U P D 2
H50D H 0.399589 0.319762 0.573140 0.100 Uiso 0.255(8) 1 calc R U P D 2
H50E H 0.329551 0.254690 0.553056 0.100 Uiso 0.255(8) 1 calc R U P D 2
H50F H 0.433779 0.254233 0.607782 0.100 Uiso 0.255(8) 1 calc R U P D 2
C48A C 0.6257(7) 0.2757(3) 0.5597(4) 0.058(3) Uani 0.218(5) 1 d D U P D 2
H48C H 0.626097 0.266363 0.602508 0.070 Uiso 0.218(5) 1 calc R U P D 2
H48D H 0.686313 0.246836 0.543836 0.070 Uiso 0.218(5) 1 calc R U P D 2
C28A C -0.048(3) 0.3376(9) 0.2996(14) 0.076(6) Uani 0.178(3) 1 d D U P B 2
H28D H -0.131632 0.323614 0.286168 0.114 Uiso 0.178(3) 1 calc R U P B 2
H28E H 0.001371 0.338563 0.265877 0.114 Uiso 0.178(3) 1 calc R U P B 2
H28F H -0.011065 0.307580 0.329520 0.114 Uiso 0.178(3) 1 calc R U P B 2
C27A C -0.0518(9) 0.4028(5) 0.3257(5) 0.061(3) Uani 0.178(3) 1 d D U P B 2
H27C H -0.091866 0.432137 0.295310 0.074 Uiso 0.178(3) 1 calc R U P B 2
H27D H -0.104268 0.401240 0.358776 0.074 Uiso 0.178(3) 1 calc R U P B 2
O1A O 0.0621(5) 0.4292(4) 0.3470(3) 0.0431(17) Uani 0.178(3) 1 d D U P B 2
C25A C 0.054(3) 0.4948(7) 0.3645(11) 0.074(6) Uani 0.178(3) 1 d D U P B 2
H25C H 0.004441 0.518312 0.332661 0.089 Uiso 0.178(3) 1 calc R U P B 2
H25D H 0.137938 0.513357 0.367770 0.089 Uiso 0.178(3) 1 calc R U P B 2
C26A C 0.0009(12) 0.5062(6) 0.4207(5) 0.074(3) Uani 0.178(3) 1 d D U P B 2
H26D H -0.000393 0.552424 0.428735 0.111 Uiso 0.178(3) 1 calc R U P B 2
H26E H -0.083141 0.489355 0.417780 0.111 Uiso 0.178(3) 1 calc R U P B 2
H26F H 0.050721 0.484386 0.452985 0.111 Uiso 0.178(3) 1 calc R U P B 2
C18A C 0.1541(19) 0.5391(16) 0.0582(14) 0.092(10) Uani 0.090(6) 1 d D U P C 2
H18F H 0.155574 0.569764 0.091001 0.137 Uiso 0.090(6) 1 calc R U P C 2
H18E H 0.142146 0.562310 0.020484 0.137 Uiso 0.090(6) 1 calc R U P C 2
H18D H 0.086620 0.508615 0.060650 0.137 Uiso 0.090(6) 1 calc R U P C 2
C17A C 0.281(3) 0.4566(10) 0.0150(8) 0.070(7) Uani 0.090(6) 1 d D U P C 2
H17D H 0.361203 0.435768 0.020924 0.105 Uiso 0.090(6) 1 calc R U P C 2
H17E H 0.215986 0.424203 0.016444 0.105 Uiso 0.090(6) 1 calc R U P C 2
H17F H 0.271512 0.477898 -0.023722 0.105 Uiso 0.090(6) 1 calc R U P C 2
C16A C 0.3741(15) 0.5449(8) 0.0472(5) 0.054(6) Uani 0.084(4) 1 d D U P C 2
H16C H 0.442851 0.516687 0.038435 0.065 Uiso 0.084(4) 1 calc R U P C 2
H16D H 0.348303 0.569910 0.011046 0.065 Uiso 0.084(4) 1 calc R U P C 2


_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 2.85387(19) . ?
Ni1 C19 1.9456(11) . ?
Ni1 C20 1.9661(11) . ?
Ni1 C7 1.9829(11) . ?
Ni1 C1 1.9754(12) . ?
Ni1 Li2 2.602(2) . ?
Ni1 Li1 2.454(2) . ?
Ni1 Li3 2.533(2) . ?
Ni2 C19 1.9524(11) . ?
Ni2 C20 1.9554(11) . ?
Ni2 C33 1.9733(12) . ?
Ni2 C39 1.9713(13) . ?
Ni2 Li2 2.551(2) . ?
Ni2 Li4 2.470(2) . ?
Ni2 Li3 2.545(2) . ?
O2A Li3 1.979(6) . ?
O2A C29A 1.419(7) . ?
O2A C31A 1.435(7) . ?
C19 C20 1.4235(15) . ?
C19 C24 1.4263(16) . ?
C19 Li3 2.242(2) . ?
N3 C45 1.456(2) . ?
N3 C46 1.461(2) . ?
N3 C47 1.4711(19) . ?
N3 Li4 2.150(3) . ?
C20 C21 1.4278(16) . ?
C20 Li2 2.200(3) . ?
N1 C15 1.4693(19) . ?
N1 C14 1.466(2) . ?
N1 C13 1.463(2) . ?
N1 Li1 2.143(2) . ?
O1 C27 1.409(5) . ?
O1 C25 1.428(3) . ?
O1 Li2 1.972(3) . ?
N4 C49 1.447(3) . ?
N4 C48 1.458(2) . ?
N4 C50 1.489(3) . ?
N4 Li4 2.100(2) . ?
N4 C49A 1.474(7) . ?
N4 C50A 1.432(6) . ?
N4 C48A 1.519(6) . ?
N2 C16 1.472(2) . ?
N2 C18 1.472(2) . ?
N2 C17 1.457(2) . ?
N2 Li1 2.120(2) . ?
N2 C18A 1.457(10) . ?
N2 C17A 1.468(10) . ?
N2 C16A 1.479(9) . ?
C7 C8 1.4126(17) . ?
C7 C12 1.4136(16) . ?
C7 Li1 2.338(2) . ?
C7 Li3 2.535(3) . ?
C1 C2 1.4153(18) . ?
C1 C6 1.4093(18) . ?
C1 Li2 2.509(3) . ?
C1 Li1 2.333(2) . ?
C33 C38 1.4144(18) . ?
C33 C34 1.4085(19) . ?
C33 Li4 2.289(2) . ?
C33 Li3 2.456(3) . ?
C39 C44 1.414(2) . ?
C39 C40 1.4231(19) . ?
C39 Li2 2.545(3) . ?
C39 Li4 2.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.3784(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.3787(19) . ?
C22 C23 1.417(2) . ?
C21 H21 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3914(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.3964(18) . ?
C38 H38 0.9500 . ?
C38 C37 1.388(2) . ?
C23 H23 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.3953(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.398(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.366(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(2) . ?
C5 H5 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.507(3) . ?
C15 C16A 1.473(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(3) . ?
C36 H36 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.473(3) . ?
C47 C48A 1.386(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.375(3) . ?
C42 H42 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.476(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.474(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.468(6) . ?
C31 O2 1.434(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 C30 1.498(6) . ?
C29 O2 1.418(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Li2 O1A 1.929(5) . ?
Li1 C16A 2.781(14) . ?
Li3 O2 1.973(4) . ?
C30A H30B 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30C 0.9800 . ?
C30A C29A 1.476(12) . ?
C29A H29D 0.9900 . ?
C29A H29C 0.9900 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.479(7) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C28A C27A 1.484(12) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A O1A 1.403(9) . ?
O1A C25A 1.426(10) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.475(11) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C18A H18F 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18D 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C16A H16C 0.9900 . ?
C16A H16D 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
C19 Ni1 Ni2 43.03(3) . . ?
C19 Ni1 C20 42.68(5) . . ?
C19 Ni1 C7 103.04(5) . . ?
C19 Ni1 C1 148.58(5) . . ?
C19 Ni1 Li2 90.45(6) . . ?
C19 Ni1 Li1 129.13(6) . . ?
C19 Ni1 Li3 58.34(6) . . ?
C20 Ni1 Ni2 43.15(3) . . ?
C20 Ni1 C7 144.70(5) . . ?
C20 Ni1 C1 105.95(5) . . ?
C20 Ni1 Li2 55.49(6) . . ?
C20 Ni1 Li1 126.83(6) . . ?
C20 Ni1 Li3 92.41(6) . . ?
C7 Ni1 Ni2 122.82(3) . . ?
C7 Ni1 Li2 154.04(6) . . ?
C7 Ni1 Li1 62.53(6) . . ?
C7 Ni1 Li3 67.01(6) . . ?
C1 Ni1 Ni2 119.96(3) . . ?
C1 Ni1 C7 107.46(5) . . ?
C1 Ni1 Li2 64.79(6) . . ?
C1 Ni1 Li1 62.47(6) . . ?
C1 Ni1 Li3 142.88(6) . . ?
Li2 Ni1 Ni2 55.52(5) . . ?
Li1 Ni1 Ni2 169.49(5) . . ?
Li1 Ni1 Li2 124.43(7) . . ?
Li1 Ni1 Li3 129.26(7) . . ?
Li3 Ni1 Ni2 56.00(5) . . ?
Li3 Ni1 Li2 103.38(7) . . ?
C19 Ni2 Ni1 42.84(3) . . ?
C19 Ni2 C20 42.73(5) . . ?
C19 Ni2 C33 105.15(5) . . ?
C19 Ni2 C39 146.94(5) . . ?
C19 Ni2 Li2 91.82(6) . . ?
C19 Ni2 Li4 124.86(6) . . ?
C19 Ni2 Li3 58.03(6) . . ?
C20 Ni2 Ni1 43.45(3) . . ?
C20 Ni2 C33 147.70(5) . . ?
C20 Ni2 C39 105.07(5) . . ?
C20 Ni2 Li2 56.60(6) . . ?
C20 Ni2 Li4 128.42(6) . . ?
C20 Ni2 Li3 92.30(6) . . ?
C33 Ni2 Ni1 120.00(3) . . ?
C33 Ni2 Li2 147.39(6) . . ?
C33 Ni2 Li4 60.81(6) . . ?
C33 Ni2 Li3 64.41(6) . . ?
C39 Ni2 Ni1 124.31(4) . . ?
C39 Ni2 C33 105.98(5) . . ?
C39 Ni2 Li2 67.08(6) . . ?
C39 Ni2 Li4 63.96(7) . . ?
C39 Ni2 Li3 149.40(7) . . ?
Li2 Ni2 Ni1 57.24(5) . . ?
Li4 Ni2 Ni1 167.53(6) . . ?
Li4 Ni2 Li2 129.83(8) . . ?
Li4 Ni2 Li3 123.18(7) . . ?
Li3 Ni2 Ni1 55.60(5) . . ?
Li3 Ni2 Li2 104.51(8) . . ?
C29A O2A Li3 128.8(5) . . ?
C29A O2A C31A 110.4(5) . . ?
C31A O2A Li3 120.7(4) . . ?
Ni1 C19 Ni2 94.13(5) . . ?
Ni1 C19 Li3 74.05(7) . . ?
Ni2 C19 Li3 74.34(7) . . ?
C20 C19 Ni1 69.43(6) . . ?
C20 C19 Ni2 68.75(6) . . ?
C20 C19 C24 119.69(10) . . ?
C20 C19 Li3 124.84(10) . . ?
C24 C19 Ni1 132.97(8) . . ?
C24 C19 Ni2 132.84(8) . . ?
C24 C19 Li3 115.47(10) . . ?
C45 N3 C46 108.17(14) . . ?
C45 N3 C47 109.85(13) . . ?
C45 N3 Li4 106.31(11) . . ?
C46 N3 C47 110.97(14) . . ?
C46 N3 Li4 117.89(11) . . ?
C47 N3 Li4 103.39(11) . . ?
Ni1 C20 Li2 77.09(7) . . ?
Ni2 C20 Ni1 93.40(5) . . ?
Ni2 C20 Li2 75.49(7) . . ?
C19 C20 Ni1 67.89(6) . . ?
C19 C20 Ni2 68.52(6) . . ?
C19 C20 C21 119.25(10) . . ?
C19 C20 Li2 127.01(10) . . ?
C21 C20 Ni1 131.86(8) . . ?
C21 C20 Ni2 134.54(8) . . ?
C21 C20 Li2 113.74(10) . . ?
C15 N1 Li1 103.82(11) . . ?
C14 N1 C15 110.11(13) . . ?
C14 N1 Li1 115.78(12) . . ?
C13 N1 C15 110.40(13) . . ?
C13 N1 C14 108.51(15) . . ?
C13 N1 Li1 108.12(12) . . ?
C27 O1 C25 112.6(3) . . ?
C27 O1 Li2 124.6(2) . . ?
C25 O1 Li2 122.7(2) . . ?
C49 N4 C48 112.8(2) . . ?
C49 N4 C50 108.61(19) . . ?
C49 N4 Li4 108.88(18) . . ?
C48 N4 C50 110.0(2) . . ?
C48 N4 Li4 101.00(12) . . ?
C50 N4 Li4 115.47(14) . . ?
C49A N4 Li4 112.1(5) . . ?
C49A N4 C48A 97.8(7) . . ?
C50A N4 Li4 119.1(3) . . ?
C50A N4 C49A 113.6(6) . . ?
C50A N4 C48A 109.4(7) . . ?
C48A N4 Li4 101.9(3) . . ?
C16 N2 Li1 102.23(11) . . ?
C18 N2 C16 107.87(15) . . ?
C18 N2 Li1 117.25(13) . . ?
C17 N2 C16 111.99(16) . . ?
C17 N2 C18 109.16(17) . . ?
C17 N2 Li1 108.26(13) . . ?
C18A N2 Li1 115.7(12) . . ?
C18A N2 C17A 115.2(17) . . ?
C18A N2 C16A 112.9(16) . . ?
C17A N2 Li1 114.2(11) . . ?
C17A N2 C16A 96.2(13) . . ?
C16A N2 Li1 99.6(7) . . ?
Ni1 C7 Li1 68.64(6) . . ?
Ni1 C7 Li3 66.92(6) . . ?
C8 C7 Ni1 120.98(9) . . ?
C8 C7 C12 112.47(11) . . ?
C8 C7 Li1 101.48(10) . . ?
C8 C7 Li3 96.56(9) . . ?
C12 C7 Ni1 126.53(9) . . ?
C12 C7 Li1 100.46(10) . . ?
C12 C7 Li3 109.84(9) . . ?
Li1 C7 Li3 135.23(9) . . ?
Ni1 C1 Li2 69.79(6) . . ?
Ni1 C1 Li1 68.86(7) . . ?
C2 C1 Ni1 124.12(9) . . ?
C2 C1 Li2 89.68(9) . . ?
C2 C1 Li1 99.10(10) . . ?
C6 C1 Ni1 123.32(9) . . ?
C6 C1 C2 112.41(11) . . ?
C6 C1 Li2 109.06(11) . . ?
C6 C1 Li1 107.95(11) . . ?
Li1 C1 Li2 135.00(9) . . ?
Ni2 C33 Li4 70.37(6) . . ?
Ni2 C33 Li3 69.15(6) . . ?
C38 C33 Ni2 124.24(10) . . ?
C38 C33 Li4 99.18(10) . . ?
C38 C33 Li3 115.97(10) . . ?
C34 C33 Ni2 122.84(9) . . ?
C34 C33 C38 112.85(12) . . ?
C34 C33 Li4 99.69(10) . . ?
C34 C33 Li3 89.60(10) . . ?
Li4 C33 Li3 136.69(9) . . ?
Ni2 C39 Li2 67.41(6) . . ?
Ni2 C39 Li4 68.21(7) . . ?
C44 C39 Ni2 121.16(10) . . ?
C44 C39 C40 113.14(13) . . ?
C44 C39 Li2 101.70(10) . . ?
C44 C39 Li4 91.83(10) . . ?
C40 C39 Ni2 125.68(11) . . ?
C40 C39 Li2 101.34(10) . . ?
C40 C39 Li4 113.06(10) . . ?
Li4 C39 Li2 134.26(9) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 C1 123.90(13) . . ?
C3 C2 H2 118.1 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.69(11) . . ?
C23 C24 H24 120.2 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.84(11) . . ?
C23 C22 H22 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.79(11) . . ?
C22 C21 H21 120.1 . . ?
C7 C8 H8 117.8 . . ?
C9 C8 C7 124.30(12) . . ?
C9 C8 H8 117.8 . . ?
C7 C12 H12 118.0 . . ?
C11 C12 C7 123.94(13) . . ?
C11 C12 H12 118.0 . . ?
C33 C38 H38 118.2 . . ?
C37 C38 C33 123.64(15) . . ?
C37 C38 H38 118.2 . . ?
C24 C23 C22 120.72(12) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C33 C34 H34 118.1 . . ?
C35 C34 C33 123.84(14) . . ?
C35 C34 H34 118.1 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.53(13) . . ?
C10 C11 H11 119.7 . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.35(12) . . ?
C9 C10 H10 120.8 . . ?
C39 C44 H44 118.2 . . ?
C43 C44 C39 123.51(16) . . ?
C43 C44 H44 118.2 . . ?
C39 C40 H40 118.1 . . ?
C41 C40 C39 123.71(17) . . ?
C41 C40 H40 118.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.38(13) . . ?
C10 C9 H9 119.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.74(14) . . ?
C4 C3 H3 119.6 . . ?
C1 C6 H6 118.0 . . ?
C5 C6 C1 124.01(14) . . ?
C5 C6 H6 118.0 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.79(15) . . ?
C36 C37 H37 119.6 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.96(14) . . ?
C5 C4 H4 121.0 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.97(15) . . ?
C4 C5 H5 119.5 . . ?
N1 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
N1 C15 H15C 108.2 . . ?
N1 C15 H15D 108.2 . . ?
N1 C15 C16 111.55(13) . . ?
N1 C15 C16A 116.4(6) . . ?
H15A C15 H15B 108.0 . . ?
H15C C15 H15D 107.3 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C16A C15 H15C 108.2 . . ?
C16A C15 H15D 108.2 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.13(16) . . ?
C36 C35 H35 119.9 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.15(18) . . ?
C42 C43 H43 119.9 . . ?
C37 C36 C35 118.73(14) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 108.7 . . ?
N3 C47 H47B 108.7 . . ?
N3 C47 H47C 107.8 . . ?
N3 C47 H47D 107.8 . . ?
N3 C47 C48 114.20(14) . . ?
H47A C47 H47B 107.6 . . ?
H47C C47 H47D 107.2 . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C48A C47 N3 117.9(3) . . ?
C48A C47 H47C 107.8 . . ?
C48A C47 H47D 107.8 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.51(17) . . ?
C42 C41 H41 119.7 . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.87(16) . . ?
C41 C42 H42 120.6 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C16 C15 111.98(14) . . ?
N2 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C27 H27A 109.1 . . ?
O1 C27 H27B 109.1 . . ?
O1 C27 C28 112.6(4) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
N4 C48 C47 113.89(16) . . ?
N4 C48 H48A 108.8 . . ?
N4 C48 H48B 108.8 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 C32 110.5(4) . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
H29B C29 H29A 107.9 . . ?
C30 C29 H29B 109.2 . . ?
C30 C29 H29A 109.2 . . ?
O2 C29 H29B 109.2 . . ?
O2 C29 H29A 109.2 . . ?
O2 C29 C30 112.1(5) . . ?
O1 C25 C26 112.2(3) . . ?
O1 C25 H25A 109.2 . . ?
O1 C25 H25B 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
Ni2 Li2 Ni1 67.24(5) . . ?
C20 Li2 Ni1 47.42(5) . . ?
C20 Li2 Ni2 47.91(5) . . ?
C20 Li2 C1 83.59(8) . . ?
C20 Li2 C39 81.77(8) . . ?
O1 Li2 Ni1 144.80(13) . . ?
O1 Li2 Ni2 142.23(12) . . ?
O1 Li2 C20 159.02(14) . . ?
O1 Li2 C1 100.82(11) . . ?
O1 Li2 C39 99.02(10) . . ?
C1 Li2 Ni1 45.42(5) . . ?
C1 Li2 Ni2 112.38(9) . . ?
C1 Li2 C39 157.39(11) . . ?
C39 Li2 Ni1 112.75(9) . . ?
C39 Li2 Ni2 45.51(5) . . ?
O1A Li2 Ni1 150.4(2) . . ?
O1A Li2 Ni2 139.8(2) . . ?
O1A Li2 C20 133.8(3) . . ?
O1A Li2 C1 107.3(2) . . ?
O1A Li2 C39 95.3(2) . . ?
Ni1 Li1 C16A 165.4(4) . . ?
N1 Li1 Ni1 114.72(10) . . ?
N1 Li1 C7 121.26(11) . . ?
N1 Li1 C1 126.91(11) . . ?
N1 Li1 C16A 59.38(19) . . ?
N2 Li1 Ni1 158.89(12) . . ?
N2 Li1 N1 86.24(9) . . ?
N2 Li1 C7 123.40(11) . . ?
N2 Li1 C1 117.28(11) . . ?
N2 Li1 C16A 31.6(3) . . ?
C7 Li1 Ni1 48.82(5) . . ?
C7 Li1 C16A 120.7(4) . . ?
C1 Li1 Ni1 48.67(5) . . ?
C1 Li1 C7 86.21(8) . . ?
C1 Li1 C16A 145.9(4) . . ?
Ni2 Li4 C48 162.75(11) . . ?
N3 Li4 Ni2 117.18(10) . . ?
N3 Li4 C33 120.60(12) . . ?
N3 Li4 C39 131.94(11) . . ?
N3 Li4 C48 58.60(8) . . ?
N4 Li4 Ni2 155.80(12) . . ?
N4 Li4 N3 86.56(9) . . ?
N4 Li4 C33 124.60(11) . . ?
N4 Li4 C39 113.36(11) . . ?
N4 Li4 C48 31.03(6) . . ?
C33 Li4 Ni2 48.81(5) . . ?
C33 Li4 C39 84.60(8) . . ?
C33 Li4 C48 148.43(11) . . ?
C39 Li4 Ni2 47.83(5) . . ?
C39 Li4 C48 120.40(11) . . ?
Ni1 Li3 Ni2 68.39(5) . . ?
Ni1 Li3 C7 46.07(5) . . ?
O2A Li3 Ni1 133.2(3) . . ?
O2A Li3 Ni2 136.2(3) . . ?
O2A Li3 C19 175.8(3) . . ?
O2A Li3 C7 98.3(4) . . ?
O2A Li3 C33 99.3(4) . . ?
C19 Li3 Ni1 47.61(5) . . ?
C19 Li3 Ni2 47.62(5) . . ?
C19 Li3 C7 79.90(8) . . ?
C19 Li3 C33 83.01(8) . . ?
C7 Li3 Ni2 114.31(8) . . ?
C33 Li3 Ni1 114.82(9) . . ?
C33 Li3 Ni2 46.44(5) . . ?
C33 Li3 C7 160.64(10) . . ?
O2 Li3 Ni1 138.7(3) . . ?
O2 Li3 Ni2 143.4(3) . . ?
O2 Li3 C19 164.27(19) . . ?
O2 Li3 C7 97.8(3) . . ?
O2 Li3 C33 101.1(3) . . ?
H30B C30A H30A 109.5 . . ?
H30B C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30C 109.5 . . ?
O2A C29A C30A 111.1(6) . . ?
O2A C29A H29D 109.4 . . ?
O2A C29A H29C 109.4 . . ?
C30A C29A H29D 109.4 . . ?
C30A C29A H29C 109.4 . . ?
H29D C29A H29C 108.0 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C31 O2 Li3 120.2(4) . . ?
C29 O2 C31 115.3(5) . . ?
C29 O2 Li3 118.7(4) . . ?
O2A C31A H31C 109.7 . . ?
O2A C31A H31D 109.7 . . ?
O2A C31A C32A 109.7(6) . . ?
H31C C31A H31D 108.2 . . ?
C32A C31A H31C 109.7 . . ?
C32A C31A H31D 109.7 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N4 C49A H49D 109.5 . . ?
N4 C49A H49E 109.5 . . ?
N4 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
N4 C50A H50D 109.5 . . ?
N4 C50A H50E 109.5 . . ?
N4 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N4 C48A H48C 108.4 . . ?
N4 C48A H48D 108.4 . . ?
C47 C48A N4 115.4(4) . . ?
C47 C48A H48C 108.4 . . ?
C47 C48A H48D 108.4 . . ?
H48C C48A H48D 107.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
C28A C27A H27C 108.3 . . ?
C28A C27A H27D 108.3 . . ?
H27C C27A H27D 107.4 . . ?
O1A C27A C28A 115.9(15) . . ?
O1A C27A H27C 108.3 . . ?
O1A C27A H27D 108.3 . . ?
C27A O1A Li2 119.1(7) . . ?
C27A O1A C25A 113.3(17) . . ?
C25A O1A Li2 119.5(12) . . ?
O1A C25A H25C 108.3 . . ?
O1A C25A H25D 108.3 . . ?
O1A C25A C26A 115.8(12) . . ?
H25C C25A H25D 107.4 . . ?
C26A C25A H25C 108.3 . . ?
C26A C25A H25D 108.3 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N2 C18A H18F 109.5 . . ?
N2 C18A H18E 109.5 . . ?
N2 C18A H18D 109.5 . . ?
H18F C18A H18E 109.5 . . ?
H18F C18A H18D 109.5 . . ?
H18E C18A H18D 109.5 . . ?
N2 C17A H17D 109.5 . . ?
N2 C17A H17E 109.5 . . ?
N2 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N2 C16A H16C 108.9 . . ?
N2 C16A H16D 108.9 . . ?
C15 C16A N2 113.5(7) . . ?
C15 C16A H16C 108.9 . . ?
C15 C16A H16D 108.9 . . ?
H16C C16A H16D 107.7 . . ?

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 C19 C20 Ni2 103.21(4) . . . . ?
Ni1 C19 C20 C21 -126.73(10) . . . . ?
Ni1 C19 C20 Li2 52.54(11) . . . . ?
Ni1 C19 C24 C23 87.65(15) . . . . ?
Ni1 C20 C21 C22 -86.69(15) . . . . ?
Ni1 C7 C8 C9 -178.41(12) . . . . ?
Ni1 C7 C12 C11 179.83(11) . . . . ?
Ni1 C1 C2 C3 -175.75(11) . . . . ?
Ni1 C1 C6 C5 175.30(14) . . . . ?
Ni2 C19 C20 Ni1 -103.21(4) . . . . ?
Ni2 C19 C20 C21 130.06(10) . . . . ?
Ni2 C19 C20 Li2 -50.67(11) . . . . ?
Ni2 C19 C24 C23 -88.80(15) . . . . ?
Ni2 C20 C21 C22 86.71(15) . . . . ?
Ni2 C33 C38 C37 -177.96(12) . . . . ?
Ni2 C33 C34 C35 176.93(12) . . . . ?
Ni2 C39 C44 C43 178.97(12) . . . . ?
Ni2 C39 C40 C41 -175.77(12) . . . . ?
C19 C20 C21 C22 -1.13(17) . . . . ?
C19 C24 C23 C22 -0.43(19) . . . . ?
N3 C47 C48 N4 52.2(2) . . . . ?
N3 C47 C48A N4 -45.4(8) . . . . ?
C20 C19 C24 C23 -1.11(17) . . . . ?
N1 C15 C16 N2 -57.9(2) . . . . ?
N1 C15 C16A N2 46.4(16) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C7 C12 C11 C10 -1.9(2) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C33 C38 C37 C36 1.6(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C39 C44 C43 C42 -2.4(2) . . . . ?
C39 C40 C41 C42 -3.8(3) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C24 C19 C20 Ni1 128.62(10) . . . . ?
C24 C19 C20 Ni2 -128.17(10) . . . . ?
C24 C19 C20 C21 1.89(16) . . . . ?
C24 C19 C20 Li2 -178.84(11) . . . . ?
C21 C22 C23 C24 1.2(2) . . . . ?
C8 C7 C12 C11 1.56(19) . . . . ?
C12 C7 C8 C9 -0.03(19) . . . . ?
C12 C11 C10 C9 0.5(2) . . . . ?
C38 C33 C34 C35 -0.2(2) . . . . ?
C38 C37 C36 C35 -1.2(3) . . . . ?
C23 C22 C21 C20 -0.41(19) . . . . ?
C34 C33 C38 C37 -0.8(2) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C11 C10 C9 C8 0.9(2) . . . . ?
C44 C39 C40 C41 2.5(2) . . . . ?
C44 C43 C42 C41 1.2(3) . . . . ?
C40 C39 C44 C43 0.6(2) . . . . ?
C40 C41 C42 C43 1.8(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C6 C1 C2 C3 -0.12(19) . . . . ?
C45 N3 C47 C48 88.08(19) . . . . ?
C45 N3 C47 C48A 136.9(5) . . . . ?
C46 N3 C47 C48 -152.36(17) . . . . ?
C46 N3 C47 C48A -103.5(5) . . . . ?
C14 N1 C15 C16 160.27(15) . . . . ?
C14 N1 C15 C16A 108.9(8) . . . . ?
C13 N1 C15 C16 -79.94(18) . . . . ?
C13 N1 C15 C16A -131.3(8) . . . . ?
C49 N4 C48 C47 69.9(3) . . . . ?
C18 N2 C16 C15 168.19(16) . . . . ?
C17 N2 C16 C15 -71.7(2) . . . . ?
C27 O1 C25 C26 178.5(4) . . . . ?
C50 N4 C48 C47 -168.69(17) . . . . ?
C32 C31 O2 C29 -174.7(6) . . . . ?
C32 C31 O2 Li3 -22.0(9) . . . . ?
C25 O1 C27 C28 -179.4(4) . . . . ?
Li2 C20 C21 C22 179.51(12) . . . . ?
Li2 O1 C27 C28 -1.2(7) . . . . ?
Li2 O1 C25 C26 0.3(4) . . . . ?
Li2 C1 C2 C3 -110.66(14) . . . . ?
Li2 C1 C6 C5 97.45(18) . . . . ?
Li2 C39 C44 C43 108.43(15) . . . . ?
Li2 C39 C40 C41 -105.55(15) . . . . ?
Li2 O1A C25A C26A -137.5(19) . . . . ?
Li1 N1 C15 C16 35.73(17) . . . . ?
Li1 N1 C15 C16A -15.6(8) . . . . ?
Li1 N2 C16 C15 44.00(17) . . . . ?
Li1 N2 C16A C15 -47.6(14) . . . . ?
Li1 C7 C8 C9 -106.56(15) . . . . ?
Li1 C7 C12 C11 108.74(15) . . . . ?
Li1 C1 C2 C3 113.68(15) . . . . ?
Li1 C1 C6 C5 -108.63(18) . . . . ?
Li4 N3 C47 C48 -25.1(2) . . . . ?
Li4 N3 C47 C48A 23.8(5) . . . . ?
Li4 N4 C48 C47 -46.2(2) . . . . ?
Li4 N4 C48A C47 38.6(7) . . . . ?
Li4 C33 C38 C37 -105.51(16) . . . . ?
Li4 C33 C34 C35 104.11(16) . . . . ?
Li4 C39 C44 C43 -115.53(15) . . . . ?
Li4 C39 C40 C41 105.24(16) . . . . ?
Li3 O2A C29A C30A 2.6(15) . . . . ?
Li3 O2A C31A C32A -1.0(14) . . . . ?
Li3 C19 C20 Ni1 -51.78(10) . . . . ?
Li3 C19 C20 Ni2 51.44(10) . . . . ?
Li3 C19 C20 C21 -178.51(11) . . . . ?
Li3 C19 C20 Li2 0.76(17) . . . . ?
Li3 C19 C24 C23 179.24(11) . . . . ?
Li3 C7 C8 C9 114.63(15) . . . . ?
Li3 C7 C12 C11 -104.73(15) . . . . ?
Li3 C33 C38 C37 100.51(16) . . . . ?
Li3 C33 C34 C35 -118.41(16) . . . . ?
C29A O2A C31A C32A -178.4(9) . . . . ?
C30 C29 O2 C31 -71.2(8) . . . . ?
C30 C29 O2 Li3 135.7(6) . . . . ?
C31A O2A C29A C30A 179.6(9) . . . . ?
C49A N4 C48A C47 153.3(8) . . . . ?
C50A N4 C48A C47 -88.3(8) . . . . ?
C28A C27A O1A Li2 23.9(18) . . . . ?
C28A C27A O1A C25A 172.4(18) . . . . ?
C27A O1A C25A C26A 74(3) . . . . ?
C18A N2 C16A C15 76(2) . . . . ?
C17A N2 C16A C15 -163.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.083
_oxdiff_exptl_absorpt_empirical_full_min 0.934
####################################################################### 
# 
# 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_23EH179_AMB-1147
_database_code_depnum_ccdc_archive 'CCDC 2326093'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_date             2023-09-21T11:38:34-00:00

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

_chemical_formula_moiety         'C30 H28 K2 Ni O'
_chemical_formula_sum            'C30 H28 K2 Ni O'
_chemical_formula_weight         541.43

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

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

_cell_length_a                   12.46834(19)
_cell_length_b                   9.88563(16)
_cell_length_c                   20.5241(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8253(14)
_cell_angle_gamma                90
_cell_volume                     2524.11(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    38808
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      32.257

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

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0522
-1 1 -1 0.0675
-1 0 1 0.0868
1 0 -1 0.0578
0 1 -1 0.0596
-1 1 0 0.0699
1 -1 0 0.0469
0 -1 1 0.0512
-1 1 1 0.0701
1 -1 -1 0.0469
0 -1 0 0.0559
0 1 0 0.0578
1 1 -1 0.0528
-1 -1 1 0.0772
0 1 1 0.059
0 -1 -1 0.0514
-1 -1 0 0.0594
1 1 0 0.054
1 1 1 0.0587
-1 -1 -1 0.0604
0 0 1 0.1013
0 0 -1 0.0766
1 0 1 0.0629
-1 0 -1 0.0774
1 0 0 0.0612
-1 0 0 0.087

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
1.0012 -1.0002 1.0018 -0.0968 -0.0159 0.016
-1.0012 1.0002 -1.0018 0.0968 0.0159 -0.016
-1.0001 0.0001 1 0.0096 0.0069 -0.0636
1.0001 -0.0001 -1 -0.0096 -0.0069 0.0636
-0.0011 1.0006 -1.0008 0.0669 0.0311 0.0301
-1.0012 1.0007 -0.0008 0.0765 0.038 -0.0335
1.0012 -1.0007 0.0008 -0.0765 -0.038 0.0335
0.0011 -1.0006 1.0008 -0.0669 -0.0311 -0.0301
-1.0013 1.0012 1.0003 0.0562 0.06 -0.051
1.0013 -1.0012 -1.0003 -0.0562 -0.06 0.051
0.0012 -1.0011 -0.0002 -0.0466 -0.0531 -0.0126
-0.0012 1.0011 0.0002 0.0466 0.0531 0.0126
0.9989 1.001 -0.9998 0.0371 0.0462 0.0763
-0.9989 -1.001 0.9998 -0.0371 -0.0462 -0.0763
-0.0013 1.0016 1.0013 0.0263 0.0752 -0.0048
0.0013 -1.0016 -1.0013 -0.0263 -0.0752 0.0048
-0.9988 -1.0015 -0.0013 -0.0168 -0.0683 -0.0588
0.9988 1.0015 0.0013 0.0168 0.0683 0.0588
0.9988 1.002 1.0023 -0.0035 0.0903 0.0413
-0.9988 -1.002 -1.0023 0.0035 -0.0903 -0.0413
-0.0001 0.0005 1.001 -0.0203 0.022 -0.0175
0.0001 -0.0005 -1.001 0.0203 -0.022 0.0175
1 0.0009 1.0021 -0.0502 0.0372 0.0287
-1 -0.0009 -1.0021 0.0502 -0.0372 -0.0287
1 0.0004 0.001 -0.0299 0.0151 0.0461
-1 -0.0004 -0.001 0.0299 -0.0151 -0.0461


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

_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.918
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.887
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.698
_oxdiff_exptl_absorpt_empirical_full_min 0.586

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0298506
_diffrn_orient_matrix_ub_12      0.046551
_diffrn_orient_matrix_ub_13      -0.0203056
_diffrn_orient_matrix_ub_21      0.0151028
_diffrn_orient_matrix_ub_22      0.0530937
_diffrn_orient_matrix_ub_23      0.0219963
_diffrn_orient_matrix_ub_31      0.0461597
_diffrn_orient_matrix_ub_32      0.0126897
_diffrn_orient_matrix_ub_33      -0.0174489
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_number            23178
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             23178
_reflns_number_gt                15762
_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    -37.00  30.00   0.50    3.00    --  -21.50 -81.00  71.00  134
  2  ω    -73.00  41.00   0.50    3.00    --  -21.50  81.00-166.00  228
  3  ω    -24.00  40.00   0.50    3.00    --   27.11  81.00-166.00  128
  4  ω    -38.00  79.00   0.50    3.00    --   27.11 -81.00  71.00  234
  5  ω   -122.00 -42.00   0.50    3.00    --  -21.50-178.00  60.00  160
  6  ω   -122.00 -42.00   0.50    3.00    --  -21.50-178.00-120.00  160
  7  ω    -71.00  28.00   0.50    3.00    --   27.11 -19.00 150.00  198
  8  ω    -71.00  28.00   0.50    3.00    --   27.11 -19.00 -30.00  198
  9  ω    -71.00  28.00   0.50    3.00    --   27.11 -19.00-180.00  198
 10  ω    -60.00  67.00   0.50    3.00    --   27.11 -57.00 150.00  254
 11  ω    -18.00  89.00   0.50    3.00    --   27.11 -99.00 -60.00  214
 12  ω    -18.00  89.00   0.50    3.00    --   27.11 -99.00   0.00  214
 13  ω    -66.00  45.00   0.50    3.00    --   27.11 -38.00 -90.00  222
 14  ω    -18.00  40.00   0.50    3.00    --  -21.50 -99.00 -30.00  116
 15  ω    -13.00 113.00   0.50    3.00    --   27.11  57.00 -60.00  252
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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)'

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

_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4890(9) 18291 54284 0 1 0 0 0 1 0 0 0 1
2 0.4870(9) 18598 53917 0 -1.0004 0.0016 -0.0014 -0.001 -1.0002 0.0002 0.2169
0.001 1.0003
3 0.02401(17) 65726 7148 0 -0.9126 0.3745 -0.2122 -0.2261 -0.956 -0.05 -0.3931
-0.0302 0.9584

_twin_special_details            
;
        Component 2 rotated by -179.9272°
        around [-0.00 -0.00 1.00] (reciprocal) or [0.11 0.00 0.99] (direct)
        Component 3 rotated by -162.9797°
        around [-0.11 -0.01 0.99] (reciprocal) or [-0.20 -0.05 0.98] (direct)
;

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23178
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.19

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

_olex2_refinement_description    
;
        1. Twinned data refinement
 Scales: 0.4890(9)
 0.4870(9) 0.02401(17)
        2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
        3.a Ternary CH refined with riding coordinates:
 C2(H2), C1(H1)
        3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C29(H29A,H29B), C27(H27A,H27B), C28(H28A,H28B)
        3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C6(H6), C7(H7), C16(H16), C22(H22), C26(H26), C10(H10),
 C25(H25), C17(H17), C5(H5), C11(H11), C4(H4), C24(H24), C23(H23), C12(H12),
 C18(H18), C13(H13)
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.41276(3) 0.31462(4) 0.75927(2) 0.01633(9) Uani 1 1 d . . . . .
K1 K 0.47517(5) 0.60288(6) 0.82368(3) 0.02044(13) Uani 1 1 d . . . . .
K2 K 0.22128(5) 0.57481(7) 0.65418(3) 0.02198(14) Uani 1 1 d . . . . .
O1 O 0.05101(19) 0.6469(3) 0.56971(12) 0.0311(5) Uani 1 1 d . . . . .
C20 C 0.6473(2) 0.3512(3) 0.73971(15) 0.0184(5) Uani 1 1 d . . . . .
H20 H 0.625781 0.343409 0.694589 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1799(2) 0.3404(3) 0.75889(15) 0.0172(5) Uani 1 1 d . . . . .
C19 C 0.7562(2) 0.3739(3) 0.75702(16) 0.0211(6) Uani 1 1 d . . . . .
H19 H 0.805936 0.378605 0.723971 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5671(2) 0.3391(3) 0.78494(15) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.2680(2) 0.2484(3) 0.77580(16) 0.0200(6) Uani 1 1 d . . . . .
H2 H 0.253889 0.152198 0.762872 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3996(2) 0.3593(3) 0.66675(15) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.3308(2) 0.2655(3) 0.83711(16) 0.0204(6) Uani 1 1 d . . . . .
H1 H 0.353314 0.181767 0.861736 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2434(2) 0.4908(3) 0.85110(14) 0.0169(5) Uani 1 1 d . . . . .
C6 C 0.0079(2) 0.5194(3) 0.72483(15) 0.0207(6) Uani 1 1 d . . . . .
H6 H -0.049943 0.579439 0.71379 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0806(2) 0.5476(3) 0.77697(15) 0.0188(5) Uani 1 1 d . . . . .
H7 H 0.071282 0.627647 0.801606 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6100(2) 0.3501(3) 0.85076(15) 0.0208(6) Uani 1 1 d . . . . .
H16 H 0.562254 0.337852 0.884437 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1675(2) 0.4621(3) 0.79470(14) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.4490(2) 0.4758(3) 0.64120(15) 0.0202(6) Uani 1 1 d . . . . .
H22 H 0.498295 0.525226 0.669322 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3303(2) 0.2906(3) 0.61968(16) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.295198 0.210885 0.63289 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2445(2) 0.6157(3) 0.88376(15) 0.0213(6) Uani 1 1 d . . . . .
H10 H 0.199854 0.686811 0.8665 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3113(3) 0.3339(4) 0.55519(17) 0.0279(7) Uani 1 1 d . . . . .
H25 H 0.264983 0.283019 0.525851 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3156(2) 0.3866(3) 0.87450(15) 0.0193(6) Uani 1 1 d . . . . .
C17 C 0.7179(2) 0.3778(3) 0.86922(16) 0.0231(6) Uani 1 1 d . . . . .
H17 H 0.7404 0.388548 0.914068 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0207(2) 0.4014(3) 0.68857(16) 0.0222(6) Uani 1 1 d . . . . .
H5 H -0.027993 0.381675 0.652216 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3088(3) 0.6383(4) 0.94042(16) 0.0277(7) Uani 1 1 d . . . . .
H11 H 0.311098 0.724941 0.960507 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1044(2) 0.3132(3) 0.70568(15) 0.0202(6) Uani 1 1 d . . . . .
H4 H 0.111399 0.232504 0.681152 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3596(3) 0.4510(4) 0.53359(17) 0.0291(7) Uani 1 1 d . . . . .
H24 H 0.345379 0.482099 0.490065 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4292(2) 0.5217(3) 0.57720(16) 0.0256(6) Uani 1 1 d . . . . .
H23 H 0.463414 0.601508 0.563321 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3701(2) 0.5315(4) 0.96750(16) 0.0289(7) Uani 1 1 d . . . . .
H12 H 0.410252 0.543648 1.008067 0.035 Uiso 1 1 calc R U . . .
C30 C -0.0410(3) 0.7263(4) 0.58483(17) 0.0290(7) Uani 1 1 d . . . . .
H30A H -0.032401 0.761318 0.630072 0.035 Uiso 1 1 calc R U . . .
H30B H -0.107552 0.671524 0.580022 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7923(2) 0.3895(3) 0.82191(16) 0.0225(6) Uani 1 1 d . . . . .
H18 H 0.865816 0.40765 0.83378 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3728(2) 0.4091(3) 0.93596(15) 0.0240(6) Uani 1 1 d . . . . .
H13 H 0.414051 0.337437 0.955696 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0452(3) 0.8412(4) 0.53615(18) 0.0322(7) Uani 1 1 d . . . . .
H29A H 0.004239 0.915369 0.550628 0.039 Uiso 1 1 calc R U . . .
H29B H -0.118926 0.877656 0.528751 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0718(3) 0.6683(4) 0.50261(18) 0.0367(8) Uani 1 1 d . . . . .
H27A H 0.063669 0.582393 0.477988 0.044 Uiso 1 1 calc R U . . .
H27B H 0.145988 0.701915 0.499309 0.044 Uiso 1 1 calc R U . . .
C28 C -0.0082(3) 0.7714(4) 0.47491(18) 0.0366(8) Uani 1 1 d . . . . .
H28A H -0.069223 0.727167 0.449941 0.044 Uiso 1 1 calc R U . . .
H28B H 0.026168 0.836566 0.446183 0.044 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 K1 3.0903(7) 2_646 ?
Ni1 K1 3.2149(7) . ?
Ni1 C15 1.976(3) . ?
Ni1 C2 1.971(3) . ?
Ni1 C21 1.946(3) . ?
Ni1 C1 2.013(3) . ?
K1 C20 3.128(3) 2_656 ?
K1 C15 3.247(3) 2_656 ?
K1 C15 2.977(3) . ?
K1 C21 2.977(3) 2_656 ?
K1 C9 3.180(3) . ?
K1 C16 3.042(3) . ?
K1 C26 3.209(3) 2_656 ?
K1 C10 3.207(3) . ?
K1 C14 3.145(3) . ?
K1 C11 3.291(3) . ?
K2 O1 2.744(3) . ?
K2 C21 3.077(3) . ?
K2 C6 3.161(3) . ?
K2 C7 3.177(3) . ?
K2 C8 3.204(3) . ?
K2 C22 3.032(3) . ?
K2 C26 3.221(3) . ?
K2 C17 3.134(3) 2_656 ?
K2 C5 3.151(3) . ?
K2 C4 3.184(3) . ?
K2 C23 3.168(3) . ?
K2 C18 3.155(3) 2_656 ?
O1 C30 1.442(4) . ?
O1 C27 1.434(4) . ?
C20 H20 0.95 . ?
C20 C19 1.399(4) . ?
C20 C15 1.414(4) . ?
C3 C2 1.449(4) . ?
C3 C8 1.424(4) . ?
C3 C4 1.419(4) . ?
C19 H19 0.95 . ?
C19 C18 1.386(5) . ?
C15 C16 1.424(4) . ?
C2 H2 1 . ?
C2 C1 1.447(4) . ?
C21 C22 1.422(4) . ?
C21 C26 1.424(4) . ?
C1 H1 1 . ?
C1 C14 1.442(4) . ?
C9 C8 1.473(4) . ?
C9 C10 1.405(4) . ?
C9 C14 1.429(4) . ?
C6 H6 0.95 . ?
C6 C7 1.384(4) . ?
C6 C5 1.398(4) . ?
C7 H7 0.95 . ?
C7 C8 1.403(4) . ?
C16 H16 0.95 . ?
C16 C17 1.400(4) . ?
C22 H22 0.95 . ?
C22 C23 1.396(4) . ?
C26 H26 0.95 . ?
C26 C25 1.396(5) . ?
C10 H10 0.95 . ?
C10 C11 1.386(4) . ?
C25 H25 0.95 . ?
C25 C24 1.391(5) . ?
C14 C13 1.425(4) . ?
C17 H17 0.95 . ?
C17 C18 1.391(4) . ?
C5 H5 0.95 . ?
C5 C4 1.388(4) . ?
C11 H11 0.95 . ?
C11 C12 1.397(5) . ?
C4 H4 0.95 . ?
C24 H24 0.95 . ?
C24 C23 1.392(5) . ?
C23 H23 0.95 . ?
C12 H12 0.95 . ?
C12 C13 1.374(5) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C29 1.511(5) . ?
C18 H18 0.95 . ?
C13 H13 0.95 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 C28 1.531(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C28 1.510(5) . ?
C28 H28A 0.99 . ?
C28 H28B 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
K1 Ni1 K1 136.133(14) 2_646 . ?
C15 Ni1 K1 64.97(8) . . ?
C15 Ni1 K1 76.22(9) . 2_646 ?
C15 Ni1 C1 110.80(13) . . ?
C2 Ni1 K1 108.84(9) . 2_646 ?
C2 Ni1 K1 115.02(9) . . ?
C2 Ni1 C15 151.87(13) . . ?
C2 Ni1 C1 42.59(13) . . ?
C21 Ni1 K1 68.17(8) . 2_646 ?
C21 Ni1 K1 101.67(9) . . ?
C21 Ni1 C15 104.46(12) . . ?
C21 Ni1 C2 102.98(12) . . ?
C21 Ni1 C1 144.60(12) . . ?
C1 Ni1 K1 123.09(9) . 2_646 ?
C1 Ni1 K1 90.54(9) . . ?
Ni1 K1 Ni1 118.67(2) 2_656 . ?
Ni1 K1 C20 57.69(5) 2_656 2_656 ?
Ni1 K1 C15 109.36(6) . 2_656 ?
Ni1 K1 C15 36.22(5) 2_656 2_656 ?
Ni1 K1 C9 141.55(6) 2_656 . ?
Ni1 K1 C26 56.59(6) 2_656 2_656 ?
Ni1 K1 C10 129.43(6) 2_656 . ?
Ni1 K1 C14 164.22(6) 2_656 . ?
Ni1 K1 C11 104.28(7) . . ?
Ni1 K1 C11 131.24(7) 2_656 . ?
C20 K1 Ni1 115.25(6) 2_656 . ?
C20 K1 C15 25.54(7) 2_656 2_656 ?
C20 K1 C9 85.58(7) 2_656 . ?
C20 K1 C26 91.89(8) 2_656 2_656 ?
C20 K1 C10 72.74(8) 2_656 . ?
C20 K1 C14 111.67(7) 2_656 . ?
C20 K1 C11 84.57(8) 2_656 . ?
C15 K1 Ni1 36.96(6) . . ?
C15 K1 Ni1 104.46(6) . 2_656 ?
C15 K1 C20 139.64(9) . 2_656 ?
C15 K1 C15 119.62(3) . 2_656 ?
C15 K1 C9 96.47(8) . . ?
C15 K1 C16 27.34(8) . . ?
C15 K1 C26 107.95(8) . 2_656 ?
C15 K1 C10 120.57(8) . . ?
C15 K1 C14 75.92(8) . . ?
C15 K1 C11 124.07(9) . . ?
C15 K1 C11 109.99(8) 2_656 . ?
C21 K1 Ni1 37.36(6) 2_656 2_656 ?
C21 K1 Ni1 153.31(6) 2_656 . ?
C21 K1 C20 66.34(8) 2_656 2_656 ?
C21 K1 C15 59.55(8) 2_656 2_656 ?
C21 K1 C15 123.62(8) 2_656 . ?
C21 K1 C9 139.81(8) 2_656 . ?
C21 K1 C16 113.96(8) 2_656 . ?
C21 K1 C26 26.27(8) 2_656 2_656 ?
C21 K1 C10 114.89(8) 2_656 . ?
C21 K1 C14 153.83(8) 2_656 . ?
C21 K1 C11 102.40(9) 2_656 . ?
C9 K1 Ni1 64.28(5) . . ?
C9 K1 C15 105.33(7) . 2_656 ?
C9 K1 C26 144.19(8) . 2_656 ?
C9 K1 C10 25.41(7) . . ?
C9 K1 C11 44.26(8) . . ?
C16 K1 Ni1 113.09(6) . 2_656 ?
C16 K1 Ni1 57.51(6) . . ?
C16 K1 C20 165.71(8) . 2_656 ?
C16 K1 C15 141.13(8) . 2_656 ?
C16 K1 C9 100.33(8) . . ?
C16 K1 C26 90.78(8) . 2_656 ?
C16 K1 C10 117.48(8) . . ?
C16 K1 C14 74.66(8) . . ?
C16 K1 C11 108.79(9) . . ?
C26 K1 Ni1 144.87(6) 2_656 . ?
C26 K1 C15 85.23(8) 2_656 2_656 ?
C26 K1 C11 99.93(8) 2_656 . ?
C10 K1 Ni1 89.69(6) . . ?
C10 K1 C15 97.29(8) . 2_656 ?
C10 K1 C26 120.88(8) . 2_656 ?
C10 K1 C11 24.58(8) . . ?
C14 K1 Ni1 52.62(6) . . ?
C14 K1 C15 129.73(8) . 2_656 ?
C14 K1 C9 26.12(7) . . ?
C14 K1 C26 138.79(8) . 2_656 ?
C14 K1 C10 45.25(8) . . ?
C14 K1 C11 52.23(8) . . ?
O1 K2 C21 139.18(8) . . ?
O1 K2 C6 72.28(8) . . ?
O1 K2 C7 94.49(7) . . ?
O1 K2 C8 117.35(7) . . ?
O1 K2 C22 135.89(8) . . ?
O1 K2 C26 114.07(8) . . ?
O1 K2 C17 80.79(8) . 2_656 ?
O1 K2 C5 71.97(8) . . ?
O1 K2 C4 93.94(8) . . ?
O1 K2 C23 110.62(8) . . ?
O1 K2 C18 78.18(8) . 2_656 ?
C21 K2 C6 117.83(8) . . ?
C21 K2 C7 108.00(8) . . ?
C21 K2 C8 82.95(7) . . ?
C21 K2 C26 26.01(8) . . ?
C21 K2 C17 119.58(8) . 2_656 ?
C21 K2 C5 100.63(8) . . ?
C21 K2 C4 75.75(7) . . ?
C21 K2 C23 46.88(8) . . ?
C21 K2 C18 135.67(8) . 2_656 ?
C6 K2 C7 25.22(8) . . ?
C6 K2 C8 45.08(7) . . ?
C6 K2 C26 109.28(8) . . ?
C6 K2 C4 44.70(8) . . ?
C6 K2 C23 160.30(9) . . ?
C7 K2 C8 25.40(7) . . ?
C7 K2 C26 111.36(8) . . ?
C7 K2 C4 51.59(8) . . ?
C8 K2 C26 90.65(8) . . ?
C22 K2 C21 26.92(8) . . ?
C22 K2 C6 143.71(8) . . ?
C22 K2 C7 127.76(8) . . ?
C22 K2 C8 102.72(8) . . ?
C22 K2 C26 44.55(8) . . ?
C22 K2 C17 93.30(8) . 2_656 ?
C22 K2 C5 127.31(8) . . ?
C22 K2 C4 102.64(8) . . ?
C22 K2 C23 25.90(8) . . ?
C22 K2 C18 113.09(8) . 2_656 ?
C17 K2 C6 117.09(8) 2_656 . ?
C17 K2 C7 110.75(8) 2_656 . ?
C17 K2 C8 122.50(8) 2_656 . ?
C17 K2 C26 133.63(8) 2_656 . ?
C17 K2 C5 139.27(8) 2_656 . ?
C17 K2 C4 161.43(8) 2_656 . ?
C17 K2 C23 82.40(9) 2_656 . ?
C17 K2 C18 25.56(8) 2_656 2_656 ?
C5 K2 C6 25.59(8) . . ?
C5 K2 C7 44.57(8) . . ?
C5 K2 C8 52.58(8) . . ?
C5 K2 C26 85.86(8) . . ?
C5 K2 C4 25.30(8) . . ?
C5 K2 C23 135.20(9) . . ?
C5 K2 C18 116.74(8) . 2_656 ?
C4 K2 C8 44.83(8) . . ?
C4 K2 C26 64.76(8) . . ?
C23 K2 C7 153.52(8) . . ?
C23 K2 C8 128.21(8) . . ?
C23 K2 C26 51.26(8) . . ?
C23 K2 C4 116.01(8) . . ?
C18 K2 C6 92.52(8) 2_656 . ?
C18 K2 C7 85.51(8) 2_656 . ?
C18 K2 C8 100.72(8) 2_656 . ?
C18 K2 C26 157.21(8) 2_656 . ?
C18 K2 C4 135.96(8) 2_656 . ?
C18 K2 C23 107.17(8) 2_656 . ?
C30 O1 K2 126.8(2) . . ?
C27 O1 K2 117.6(2) . . ?
C27 O1 C30 108.9(3) . . ?
C19 C20 H20 117.8 . . ?
C19 C20 C15 124.3(3) . . ?
C15 C20 H20 117.8 . . ?
C2 C3 K2 117.26(18) . . ?
C8 C3 K2 76.38(16) . . ?
C8 C3 C2 120.9(3) . . ?
C4 C3 K2 75.57(17) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 C8 117.9(3) . . ?
K2 C19 H19 112.5 2_646 . ?
C20 C19 K2 92.29(18) . 2_646 ?
C20 C19 H19 119.7 . . ?
C18 C19 K2 65.21(17) . 2_646 ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
Ni1 C15 K1 78.07(9) . . ?
Ni1 C15 K1 67.55(8) . 2_646 ?
K1 C15 K1 139.95(10) . 2_646 ?
C20 C15 Ni1 123.7(2) . . ?
C20 C15 K1 113.77(18) . . ?
C20 C15 K1 72.52(16) . 2_646 ?
C20 C15 C16 112.2(3) . . ?
C16 C15 Ni1 124.1(2) . . ?
C16 C15 K1 137.7(2) . 2_646 ?
C16 C15 K1 78.87(17) . . ?
Ni1 C2 H2 114.6 . . ?
C3 C2 Ni1 116.0(2) . . ?
C3 C2 H2 114.6 . . ?
C1 C2 Ni1 70.24(16) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 114.6 . . ?
Ni1 C21 K1 74.48(9) . 2_646 ?
Ni1 C21 K2 104.63(11) . . ?
K1 C21 K2 165.43(11) 2_646 . ?
C22 C21 Ni1 122.2(2) . . ?
C22 C21 K1 118.38(18) . 2_646 ?
C22 C21 K2 74.75(16) . . ?
C22 C21 C26 113.2(3) . . ?
C26 C21 Ni1 124.2(2) . . ?
C26 C21 K1 85.99(17) . 2_646 ?
C26 C21 K2 82.63(17) . . ?
Ni1 C1 H1 117.4 . . ?
C2 C1 Ni1 67.17(16) . . ?
C2 C1 H1 117.4 . . ?
C14 C1 Ni1 108.28(19) . . ?
C14 C1 C2 118.5(3) . . ?
C14 C1 H1 117.4 . . ?
C8 C9 K1 118.15(17) . . ?
C10 C9 K1 78.36(16) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 C14 119.2(3) . . ?
C14 C9 K1 75.60(15) . . ?
C14 C9 C8 118.9(3) . . ?
K2 C6 H6 115.5 . . ?
C7 C6 K2 78.01(16) . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C5 C6 K2 76.78(16) . . ?
C5 C6 H6 120.4 . . ?
K2 C7 H7 116.4 . . ?
C6 C7 K2 76.77(17) . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.2(3) . . ?
C8 C7 K2 78.39(16) . . ?
C8 C7 H7 118.9 . . ?
K1 C16 K2 167.04(11) . 2_646 ?
K1 C16 H16 82.6 . . ?
K2 C16 H16 109.5 2_646 . ?
C15 C16 K1 73.79(16) . . ?
C15 C16 K2 95.95(18) . 2_646 ?
C15 C16 H16 117.8 . . ?
C17 C16 K1 113.5(2) . . ?
C17 C16 K2 65.46(17) . 2_646 ?
C17 C16 C15 124.4(3) . . ?
C17 C16 H16 117.8 . . ?
C3 C8 K2 78.04(16) . . ?
C3 C8 C9 118.8(2) . . ?
C9 C8 K2 118.58(17) . . ?
C7 C8 K2 76.20(16) . . ?
C7 C8 C3 118.9(3) . . ?
C7 C8 C9 122.2(3) . . ?
K2 C22 H22 110.6 . . ?
C21 C22 K2 78.33(16) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 K2 82.53(17) . . ?
C23 C22 C21 123.8(3) . . ?
C23 C22 H22 118.1 . . ?
K1 C26 K2 138.13(11) 2_646 . ?
K1 C26 H26 76.6 2_646 . ?
K2 C26 H26 116.8 . . ?
C21 C26 K1 67.73(16) . 2_646 ?
C21 C26 K2 71.36(16) . . ?
C21 C26 H26 118.2 . . ?
C25 C26 K1 126.7(2) . 2_646 ?
C25 C26 K2 83.87(19) . . ?
C25 C26 C21 123.6(3) . . ?
C25 C26 H26 118.2 . . ?
K1 C10 H10 113.8 . . ?
C9 C10 K1 76.23(15) . . ?
C9 C10 H10 119 . . ?
C11 C10 K1 81.12(17) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119 . . ?
K2 C25 H25 122.9 . . ?
C26 C25 K2 71.80(17) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 K2 76.86(19) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C1 C14 K1 106.23(17) . . ?
C9 C14 K1 78.29(16) . . ?
C9 C14 C1 121.4(3) . . ?
C13 C14 K1 84.09(18) . . ?
C13 C14 C1 121.7(3) . . ?
C13 C14 C9 116.9(3) . . ?
K2 C17 H17 101.4 2_646 . ?
C16 C17 K2 90.56(19) . 2_646 ?
C16 C17 H17 120 . . ?
C18 C17 K2 78.07(18) . 2_646 ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120 . . ?
K2 C5 H5 114.3 . . ?
C6 C5 K2 77.62(16) . . ?
C6 C5 H5 120 . . ?
C4 C5 K2 78.67(16) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120 . . ?
K1 C11 H11 114.2 . . ?
C10 C11 K1 74.29(17) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(3) . . ?
C12 C11 K1 81.62(18) . . ?
C12 C11 H11 120.6 . . ?
K2 C4 H4 116.5 . . ?
C3 C4 K2 78.85(16) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 K2 76.03(17) . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
K2 C24 H24 120.3 . . ?
C25 C24 K2 79.22(19) . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.5(3) . . ?
C23 C24 K2 70.77(18) . . ?
C23 C24 H24 120.8 . . ?
K2 C23 H23 114.2 . . ?
C22 C23 K2 71.56(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 K2 84.72(18) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
K1 C12 H12 121.8 . . ?
C11 C12 K1 74.26(19) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 K1 75.48(18) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
O1 C30 H30A 110.7 . . ?
O1 C30 H30B 110.7 . . ?
O1 C30 C29 105.0(3) . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
K2 C18 H18 102 2_646 . ?
C19 C18 K2 91.29(19) . 2_646 ?
C19 C18 C17 118.2(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 K2 76.38(18) . 2_646 ?
C17 C18 H18 120.9 . . ?
K1 C13 H13 120.3 . . ?
C14 C13 K1 70.62(16) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 K1 80.9(2) . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119.1 . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C30 C29 C28 101.8(3) . . ?
H29A C29 H29B 109.3 . . ?
C28 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
O1 C27 H27A 110.2 . . ?
O1 C27 H27B 110.2 . . ?
O1 C27 C28 107.7(3) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C27 C28 C29 102.8(3) . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?

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 C15 C16 K1 -67.20(19) . . . . ?
Ni1 C15 C16 K2 120.87(19) . . . 2_646 ?
Ni1 C15 C16 C17 -174.9(2) . . . . ?
Ni1 C2 C1 C14 99.1(2) . . . . ?
Ni1 C21 C22 K2 -97.92(18) . . . . ?
Ni1 C21 C22 C23 -170.6(2) . . . . ?
Ni1 C21 C26 K1 -68.17(18) . . . 2_646 ?
Ni1 C21 C26 K2 102.7(2) . . . . ?
Ni1 C21 C26 C25 171.6(2) . . . . ?
Ni1 C1 C14 K1 -14.9(2) . . . . ?
Ni1 C1 C14 C9 71.1(3) . . . . ?
Ni1 C1 C14 C13 -108.0(3) . . . . ?
K1 C15 C16 K1 -160.6(2) 2_646 . . . ?
K1 C15 C16 K2 27.5(3) 2_646 . . 2_646 ?
K1 C15 C16 K2 -171.92(9) . . . 2_646 ?
K1 C15 C16 C17 -107.7(3) . . . . ?
K1 C15 C16 C17 91.7(4) 2_646 . . . ?
K1 C21 C22 K2 173.18(16) 2_646 . . . ?
K1 C21 C22 C23 100.5(3) 2_646 . . . ?
K1 C21 C26 K2 170.88(9) 2_646 . . . ?
K1 C21 C26 C25 -120.2(3) 2_646 . . . ?
K1 C9 C8 K2 -13.4(2) . . . . ?
K1 C9 C8 C3 78.4(3) . . . . ?
K1 C9 C8 C7 -104.6(3) . . . . ?
K1 C9 C10 C11 -70.1(3) . . . . ?
K1 C9 C14 C1 -102.0(2) . . . . ?
K1 C9 C14 C13 77.1(2) . . . . ?
K1 C16 C17 K2 -165.85(12) . . . 2_646 ?
K1 C16 C17 C18 -89.3(3) . . . . ?
K1 C26 C25 K2 -148.7(2) 2_646 . . . ?
K1 C26 C25 C24 -86.8(4) 2_646 . . . ?
K1 C10 C11 C12 -70.9(3) . . . . ?
K1 C14 C13 C12 65.4(3) . . . . ?
K1 C11 C12 C13 -62.0(3) . . . . ?
K1 C12 C13 C14 -60.3(3) . . . . ?
K2 O1 C30 C29 125.4(3) . . . . ?
K2 O1 C27 C28 -150.6(2) . . . . ?
K2 C3 C2 Ni1 21.6(3) . . . . ?
K2 C3 C2 C1 102.6(3) . . . . ?
K2 C3 C8 C9 -116.2(2) . . . . ?
K2 C3 C8 C7 66.7(2) . . . . ?
K2 C3 C4 C5 -65.8(3) . . . . ?
K2 C19 C18 C17 -75.2(3) 2_646 . . . ?
K2 C21 C22 C23 -72.7(3) . . . . ?
K2 C21 C26 K1 -170.88(9) . . . 2_646 ?
K2 C21 C26 C25 68.9(3) . . . . ?
K2 C6 C7 C8 -66.9(3) . . . . ?
K2 C6 C5 C4 69.0(3) . . . . ?
K2 C7 C8 C3 -67.7(2) . . . . ?
K2 C7 C8 C9 115.3(2) . . . . ?
K2 C16 C17 C18 76.5(3) 2_646 . . . ?
K2 C22 C23 C24 -72.1(3) . . . . ?
K2 C26 C25 C24 61.9(3) . . . . ?
K2 C25 C24 C23 61.0(3) . . . . ?
K2 C17 C18 C19 84.0(3) 2_646 . . . ?
K2 C5 C4 C3 67.2(3) . . . . ?
K2 C24 C23 C22 65.0(3) . . . . ?
O1 C30 C29 C28 36.2(4) . . . . ?
O1 C27 C28 C29 20.0(4) . . . . ?
C20 C19 C18 K2 77.2(3) . . . 2_646 ?
C20 C19 C18 C17 2.0(5) . . . . ?
C20 C15 C16 K1 111.3(2) . . . . ?
C20 C15 C16 K2 -60.6(2) . . . 2_646 ?
C20 C15 C16 C17 3.6(4) . . . . ?
C3 C2 C1 Ni1 -109.4(3) . . . . ?
C3 C2 C1 C14 -10.2(4) . . . . ?
C19 C20 C15 Ni1 177.4(2) . . . . ?
C19 C20 C15 K1 -136.3(3) . . . 2_646 ?
C19 C20 C15 K1 86.1(3) . . . . ?
C19 C20 C15 C16 -1.1(4) . . . . ?
C15 C20 C19 K2 60.8(3) . . . 2_646 ?
C15 C20 C19 C18 -1.6(5) . . . . ?
C15 C16 C17 K2 -79.9(3) . . . 2_646 ?
C15 C16 C17 C18 -3.4(5) . . . . ?
C2 C3 C8 K2 113.8(2) . . . . ?
C2 C3 C8 C9 -2.4(4) . . . . ?
C2 C3 C8 C7 -179.5(3) . . . . ?
C2 C3 C4 K2 -113.4(3) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C2 C1 C14 K1 -88.3(3) . . . . ?
C2 C1 C14 C9 -2.3(4) . . . . ?
C2 C1 C14 C13 178.6(3) . . . . ?
C21 C22 C23 K2 70.5(3) . . . . ?
C21 C22 C23 C24 -1.5(5) . . . . ?
C21 C26 C25 K2 -62.8(3) . . . . ?
C21 C26 C25 C24 -0.9(5) . . . . ?
C1 C14 C13 K1 105.4(3) . . . . ?
C1 C14 C13 C12 170.8(3) . . . . ?
C9 C10 C11 K1 67.6(3) . . . . ?
C9 C10 C11 C12 -3.3(5) . . . . ?
C9 C14 C13 K1 -73.7(2) . . . . ?
C9 C14 C13 C12 -8.3(4) . . . . ?
C6 C7 C8 K2 66.1(3) . . . . ?
C6 C7 C8 C3 -1.6(4) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C6 C5 C4 K2 -68.4(3) . . . . ?
C6 C5 C4 C3 -1.2(4) . . . . ?
C7 C6 C5 K2 -67.9(2) . . . . ?
C7 C6 C5 C4 1.0(4) . . . . ?
C16 C17 C18 K2 -83.7(3) . . . 2_646 ?
C16 C17 C18 C19 0.4(5) . . . . ?
C8 C3 C2 Ni1 -68.4(3) . . . . ?
C8 C3 C2 C1 12.6(4) . . . . ?
C8 C3 C4 K2 65.7(2) . . . . ?
C8 C3 C4 C5 -0.1(4) . . . . ?
C8 C9 C10 K1 -116.1(2) . . . . ?
C8 C9 C10 C11 173.8(3) . . . . ?
C8 C9 C14 K1 114.5(2) . . . . ?
C8 C9 C14 C1 12.5(4) . . . . ?
C8 C9 C14 C13 -168.4(2) . . . . ?
C22 C21 C26 K1 119.2(2) . . . 2_646 ?
C22 C21 C26 K2 -69.9(2) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
C26 C21 C22 K2 74.8(2) . . . . ?
C26 C21 C22 C23 2.2(4) . . . . ?
C26 C25 C24 K2 -59.4(3) . . . . ?
C26 C25 C24 C23 1.6(5) . . . . ?
C10 C9 C8 K2 80.3(3) . . . . ?
C10 C9 C8 C3 172.0(3) . . . . ?
C10 C9 C8 C7 -10.9(4) . . . . ?
C10 C9 C14 K1 -67.6(2) . . . . ?
C10 C9 C14 C1 -169.5(3) . . . . ?
C10 C9 C14 C13 9.6(4) . . . . ?
C10 C11 C12 K1 66.8(3) . . . . ?
C10 C11 C12 C13 4.8(5) . . . . ?
C25 C24 C23 K2 -65.5(3) . . . . ?
C25 C24 C23 C22 -0.5(5) . . . . ?
C14 C9 C8 K2 -101.8(2) . . . . ?
C14 C9 C8 C3 -10.1(4) . . . . ?
C14 C9 C8 C7 167.0(3) . . . . ?
C14 C9 C10 K1 66.1(2) . . . . ?
C14 C9 C10 C11 -4.1(4) . . . . ?
C5 C6 C7 K2 67.3(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C11 C12 C13 K1 61.4(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C4 C3 C2 Ni1 110.7(3) . . . . ?
C4 C3 C2 C1 -168.3(3) . . . . ?
C4 C3 C8 K2 -65.3(2) . . . . ?
C4 C3 C8 C9 178.5(2) . . . . ?
C4 C3 C8 C7 1.4(4) . . . . ?
C30 O1 C27 C28 2.7(4) . . . . ?
C30 C29 C28 C27 -33.7(4) . . . . ?
C27 O1 C30 C29 -24.8(4) . . . . ?


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


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

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

data_23eh196_amb-1137-2
_database_code_depnum_ccdc_archive 'CCDC 2326089'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H52 N4 Na2 Ni'
_chemical_formula_sum            'C38 H52 N4 Na2 Ni'
_chemical_formula_weight         669.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C152  H204  N16  Na8  Ni4  Mn1  '
_chemical_oxdiff_usercomment     AMB-1137-2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5871(2)
_cell_length_b                   22.0003(3)
_cell_length_c                   16.2275(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8440(10)
_cell_angle_gamma                90
_cell_volume                     3766.20(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37271
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7360
_cell_measurement_theta_min      2.2290
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.1140
0 -1 -1 0.1045
0 0 1 0.1331
-1 1 1 0.0664
1 -1 -1 0.0749
1 -1 0 0.0441
1 -1 1 0.0802
1 0 0 0.0460
-1 0 -1 0.0674
-1 0 0 0.0231
-1 0 1 0.0620
1 1 -1 0.0859
-1 -1 1 0.0714
1 1 0 0.0441
1 1 1 0.0775
-1 -1 -1 0.0654
0 1 0 0.0418
0 -1 0 0.0513
0 -1 1 0.1091
0 1 -1 0.1091
3 -28 9 0.0629
-2 30 4 0.0441

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.9994 0.9994 -0.0317 0.0089 0.0433
-0.0000 -0.9994 -0.9994 0.0317 -0.0089 -0.0433
-0.0001 0.0000 0.9994 -0.0014 -0.0022 0.0437
-0.9994 1.0002 0.9996 -0.0545 -0.0536 0.0338
0.9994 -1.0002 -0.9996 0.0545 0.0536 -0.0338
0.9993 -1.0002 -0.0002 0.0531 0.0513 0.0100
0.9993 -1.0002 0.9992 0.0517 0.0491 0.0537
0.9994 -0.0008 -0.0001 0.0229 0.0625 0.0096
-0.9994 0.0008 -0.9993 -0.0214 -0.0602 -0.0533
-0.9994 0.0008 0.0001 -0.0229 -0.0625 -0.0096
-0.9995 0.0008 0.9995 -0.0243 -0.0647 0.0342
0.9996 0.9986 -0.9995 -0.0060 0.0758 -0.0346
-0.9996 -0.9986 0.9995 0.0060 -0.0758 0.0346
0.9995 0.9986 -0.0001 -0.0074 0.0736 0.0092
0.9995 0.9986 0.9993 -0.0088 0.0714 0.0529
-0.9995 -0.9986 -0.9993 0.0088 -0.0714 -0.0529
0.0001 0.9994 0.0000 -0.0302 0.0111 -0.0004
-0.0001 -0.9994 -0.0000 0.0302 -0.0111 0.0004
-0.0001 -0.9994 0.9994 0.0288 -0.0134 0.0442
0.0001 0.9994 -0.9994 -0.0288 0.0134 -0.0442
2.9951 -27.9853 8.9933 0.9026 -0.1444 0.4339
-1.9962 29.9834 3.9988 -0.9587 0.2002 0.1435

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            114953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -20.00   0.50   10.00    --  -13.54 137.00  11.00  116
  2  ω    -75.00 -18.00   0.50   10.00    --  -13.54 133.00-166.00  114
  3  ω    -18.00  54.00   0.50   10.00    --   13.07 -99.00-120.00  144
  4  ω    -64.00  35.00   0.50   10.00    --   13.07 -57.00   0.00  198
  5  ω     -7.00  94.00   0.50   10.00    --   13.07  38.00 150.00  202
  6  ω    -19.00  29.00   0.50   10.00    --  -13.54 -99.00 120.00   96
  7  ω    -87.00 -42.00   0.50   10.00    --  -13.54-178.00-180.00   90
  8  ω    -19.00  29.00   0.50   10.00    --  -13.54 -99.00-120.00   96
  9  ω     -8.00  90.00   0.50   10.00    --   13.07  57.00  30.00  196
 10  ω    -18.00   7.00   0.50   10.00    --   13.07 -99.00   0.00   50
 11  ω    -18.00  54.00   0.50   10.00    --   13.07 -99.00 150.00  144
 12  ω    -87.00 -42.00   0.50   10.00    --  -13.54-178.00  30.00   90
 13  ω    -94.00   7.00   0.50   10.00    --  -13.54 -38.00-150.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228440000
_diffrn_orient_matrix_UB_12      -0.0302633000
_diffrn_orient_matrix_UB_13      -0.0014196000
_diffrn_orient_matrix_UB_21      0.0625124000
_diffrn_orient_matrix_UB_22      0.0111358000
_diffrn_orient_matrix_UB_23      -0.0022213000
_diffrn_orient_matrix_UB_31      0.0095762000
_diffrn_orient_matrix_UB_32      -0.0004145000
_diffrn_orient_matrix_UB_33      0.0437702000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8371
_reflns_number_total             11482
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         11482
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.029
_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)+(0.0492P)²+0.9235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1051
_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
 N2-C18A \\sim N2-C18
 with sigma of 0.02
 N4-C24 \\sim N4-C24A
 with sigma of 0.02
 N4-C23A \\sim N4-C23
 with sigma of 0.02
 N1-C14A \\sim N1-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C24)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14A) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22B)=Sof(H22A)=FVAR(2)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(3)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=1-FVAR(4)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 FVAR(4)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C26(H26), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22B,H22A), C16(H16A,H16B), C15A(H15C,
 H15D), C16A(H16C,H16D), C22A(H22C,H22D), C21A(H21C,H21D)
5.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C13(H13B,H13C,H13A), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C24A(H24D,H24E,H24F),
 C23A(H23D,H23E,H23F), C14A(H14D,H14E,H14F)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C37(H37), C12(H12), C10(H10), C11(H11), C2(H2), C30(H30),
 C35(H35), C28(H28), C6(H6), C32(H32), C34(H34), C4(H4), C5(H5), C3(H3),
 C33(H33)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni 0.60102(2) 0.53963(2) 0.30023(2) 0.03314(6) Uani 1 1 d . . . . .
Na1 Na 0.64307(6) 0.66247(3) 0.23129(4) 0.03644(14) Uani 1 1 d . . . . .
Na2 Na 0.35389(6) 0.47783(3) 0.25062(4) 0.04013(15) Uani 1 1 d . . . . .
N1 N 0.63947(13) 0.76798(5) 0.18475(8) 0.0382(3) Uani 1 1 d D . . . .
N4 N 0.17094(13) 0.45834(6) 0.14927(9) 0.0435(3) Uani 1 1 d D . . . .
N2 N 0.83776(14) 0.67327(7) 0.16375(9) 0.0478(3) Uani 1 1 d D . . . .
N3 N 0.16282(15) 0.49494(7) 0.32822(9) 0.0507(4) Uani 1 1 d . . . . .
C7 C 0.49825(14) 0.56773(6) 0.20230(8) 0.0299(3) Uani 1 1 d . . . . .
C8 C 0.39803(14) 0.61092(6) 0.20122(9) 0.0325(3) Uani 1 1 d . . . . .
H8 H 0.368450 0.622410 0.252647 0.039 Uiso 1 1 calc R U . . .
C38 C 0.57529(15) 0.40935(7) 0.26233(9) 0.0346(3) Uani 1 1 d . . . . .
C9 C 0.34042(15) 0.63749(6) 0.12956(9) 0.0351(3) Uani 1 1 d . . . . .
H9 H 0.273430 0.665838 0.133219 0.042 Uiso 1 1 calc R U . . .
C36 C 0.45174(15) 0.33037(7) 0.18359(9) 0.0360(3) Uani 1 1 d . . . . .
C37 C 0.54705(14) 0.37583(6) 0.19051(9) 0.0334(3) Uani 1 1 d . . . . .
H37 H 0.593568 0.383699 0.144091 0.040 Uiso 1 1 calc R U . . .
C12 C 0.53095(15) 0.55283(7) 0.12172(9) 0.0344(3) Uani 1 1 d . . . . .
H12 H 0.593988 0.522646 0.116592 0.041 Uiso 1 1 calc R U . . .
C25 C 0.67166(16) 0.45614(7) 0.27020(10) 0.0419(4) Uani 1 1 d . . . . .
H25 H 0.734298 0.456068 0.227398 0.050 Uiso 1 1 calc R U . . .
C10 C 0.38056(15) 0.62268(7) 0.05339(9) 0.0376(3) Uani 1 1 d . . . . .
H10 H 0.343521 0.641436 0.004439 0.045 Uiso 1 1 calc R U . . .
C29 C 0.50260(17) 0.39806(8) 0.33280(9) 0.0427(4) Uani 1 1 d . . . . .
C1 C 0.63135(16) 0.61149(7) 0.37090(9) 0.0396(3) Uani 1 1 d . . . . .
C11 C 0.47619(16) 0.57979(7) 0.04969(9) 0.0392(3) Uani 1 1 d . . . . .
H11 H 0.504426 0.568774 -0.002299 0.047 Uiso 1 1 calc R U . . .
C31 C 0.38059(16) 0.31979(7) 0.25357(10) 0.0435(4) Uani 1 1 d . . . . .
C2 C 0.53634(19) 0.64768(8) 0.40112(9) 0.0447(4) Uani 1 1 d . . . . .
H2 H 0.450451 0.636257 0.388014 0.054 Uiso 1 1 calc R U . . .
C30 C 0.40837(18) 0.35448(8) 0.32584(10) 0.0469(4) Uani 1 1 d . . . . .
H30 H 0.360202 0.347600 0.371766 0.056 Uiso 1 1 calc R U . . .
C35 C 0.42647(18) 0.29429(7) 0.11231(10) 0.0446(4) Uani 1 1 d . . . . .
H35 H 0.473110 0.300944 0.065617 0.054 Uiso 1 1 calc R U . . .
C26 C 0.7171(2) 0.47874(9) 0.35118(12) 0.0553(5) Uani 1 1 d . . . . .
H26 H 0.808891 0.488448 0.364318 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5319(2) 0.43403(10) 0.40616(11) 0.0587(5) Uani 1 1 d . . . . .
H28 H 0.476750 0.432649 0.449367 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7558(2) 0.63227(9) 0.39497(11) 0.0537(5) Uani 1 1 d . . . . .
H6 H 0.825370 0.609617 0.377845 0.064 Uiso 1 1 calc R U . . .
C32 C 0.28666(19) 0.27406(9) 0.24722(13) 0.0576(5) Uani 1 1 d . . . . .
H32 H 0.238072 0.266796 0.292842 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3352(2) 0.24951(8) 0.10930(12) 0.0584(5) Uani 1 1 d . . . . .
H34 H 0.320358 0.225036 0.061224 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6838(3) 0.71804(10) 0.46941(11) 0.0716(7) Uani 1 1 d . . . . .
H4 H 0.701004 0.753691 0.501449 0.086 Uiso 1 1 calc R U . . .
C17 C 0.94899(18) 0.66701(10) 0.22078(13) 0.0572(5) Uani 1 1 d . . . . .
H17A H 0.947181 0.697707 0.264424 0.086 Uiso 1 1 calc R U . . .
H17B H 1.025037 0.672718 0.191150 0.086 Uiso 1 1 calc R U . . .
H17C H 0.950385 0.626357 0.245517 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7811(3) 0.68425(11) 0.44245(12) 0.0683(7) Uani 1 1 d . . . . .
H5 H 0.866349 0.696404 0.456273 0.082 Uiso 1 1 calc R U . . .
C3 C 0.5611(3) 0.69954(9) 0.44938(10) 0.0622(6) Uani 1 1 d . . . . .
H3 H 0.492835 0.722123 0.468441 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1507(2) 0.45168(9) 0.39544(14) 0.0647(5) Uani 1 1 d . . . . .
H20A H 0.141871 0.410477 0.372726 0.097 Uiso 1 1 calc R U . . .
H20B H 0.075629 0.461776 0.424162 0.097 Uiso 1 1 calc R U . . .
H20C H 0.226377 0.453775 0.434495 0.097 Uiso 1 1 calc R U . . .
C27 C 0.6369(2) 0.46997(10) 0.41490(12) 0.0627(6) Uani 1 1 d . . . . .
H27 H 0.663426 0.486972 0.470847 0.075 Uiso 1 1 calc R U . . .
C14 C 0.5454(8) 0.7799(5) 0.1171(4) 0.0488(15) Uani 0.66(4) 1 d D U P A 1
H14A H 0.558347 0.752356 0.071200 0.073 Uiso 0.66(4) 1 calc R U P A 1
H14B H 0.460572 0.773489 0.135560 0.073 Uiso 0.66(4) 1 calc R U P A 1
H14C H 0.553211 0.822095 0.098756 0.073 Uiso 0.66(4) 1 calc R U P A 1
C33 C 0.2640(2) 0.24013(9) 0.17743(14) 0.0658(6) Uani 1 1 d . . . . .
H33 H 0.199649 0.209916 0.174761 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6291(2) 0.80642(9) 0.25649(13) 0.0597(5) Uani 1 1 d . . . . .
H13B H 0.695856 0.795675 0.299585 0.090 Uiso 1 1 calc R U . . .
H13C H 0.638609 0.849086 0.240779 0.090 Uiso 1 1 calc R U . . .
H13A H 0.545970 0.800480 0.277583 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1705(2) 0.55630(9) 0.36219(14) 0.0631(5) Uani 1 1 d . . . . .
H19A H 0.249795 0.560854 0.397448 0.095 Uiso 1 1 calc R U . . .
H19B H 0.098469 0.563455 0.395074 0.095 Uiso 1 1 calc R U . . .
H19C H 0.168530 0.585832 0.316892 0.095 Uiso 1 1 calc R U . . .
C15 C 0.7727(3) 0.77818(12) 0.1634(2) 0.0365(7) Uani 0.648(6) 1 d . U P A 1
H15A H 0.828587 0.783103 0.215030 0.044 Uiso 0.648(6) 1 calc R U P A 1
H15B H 0.776296 0.816266 0.131201 0.044 Uiso 0.648(6) 1 calc R U P A 1
C24 C 0.1319(4) 0.39602(16) 0.1361(3) 0.0534(10) Uani 0.784(13) 1 d D U P B 1
H24A H 0.201718 0.372688 0.115658 0.080 Uiso 0.784(13) 1 calc R U P B 1
H24B H 0.109251 0.378493 0.188347 0.080 Uiso 0.784(13) 1 calc R U P B 1
H24C H 0.058311 0.394536 0.095231 0.080 Uiso 0.784(13) 1 calc R U P B 1
C21 C 0.0491(4) 0.4835(2) 0.2686(3) 0.0481(9) Uani 0.698(7) 1 d . U P B 1
H21A H -0.022960 0.508277 0.284771 0.058 Uiso 0.698(7) 1 calc R U P B 1
H21B H 0.024696 0.440182 0.271202 0.058 Uiso 0.698(7) 1 calc R U P B 1
C23 C 0.2013(5) 0.48459(18) 0.0688(2) 0.0539(10) Uani 0.784(13) 1 d D U P B 1
H23A H 0.227994 0.526983 0.076942 0.081 Uiso 0.784(13) 1 calc R U P B 1
H23B H 0.270003 0.461216 0.047163 0.081 Uiso 0.784(13) 1 calc R U P B 1
H23C H 0.125977 0.482889 0.029444 0.081 Uiso 0.784(13) 1 calc R U P B 1
C22 C 0.0763(2) 0.49957(14) 0.18008(16) 0.0441(8) Uani 0.698(7) 1 d . U P B 1
H22B H -0.003284 0.497024 0.143534 0.053 Uiso 0.698(7) 1 calc R U P B 1
H22A H 0.107727 0.541899 0.178506 0.053 Uiso 0.698(7) 1 calc R U P B 1
C16 C 0.8212(2) 0.72603(13) 0.11358(17) 0.0401(8) Uani 0.648(6) 1 d . U P A 1
H16A H 0.759881 0.717403 0.065500 0.048 Uiso 0.648(6) 1 calc R U P A 1
H16B H 0.902978 0.737494 0.092560 0.048 Uiso 0.648(6) 1 calc R U P A 1
C18 C 0.8444(3) 0.6189(4) 0.1047(3) 0.0675(16) Uani 0.696(14) 1 d D U P A 1
H18A H 0.855855 0.581364 0.136861 0.101 Uiso 0.696(14) 1 calc R U P A 1
H18B H 0.765468 0.616505 0.068610 0.101 Uiso 0.696(14) 1 calc R U P A 1
H18C H 0.916004 0.624320 0.070855 0.101 Uiso 0.696(14) 1 calc R U P A 1
C15A C 0.7373(7) 0.7779(3) 0.1261(4) 0.0441(14) Uani 0.352(6) 1 d . U P A 2
H15C H 0.751368 0.822016 0.118851 0.053 Uiso 0.352(6) 1 calc R U P A 2
H15D H 0.709016 0.760266 0.071538 0.053 Uiso 0.352(6) 1 calc R U P A 2
C16A C 0.8573(5) 0.7481(2) 0.1602(3) 0.0391(14) Uani 0.352(6) 1 d . U P A 2
H16C H 0.881699 0.763760 0.216495 0.047 Uiso 0.352(6) 1 calc R U P A 2
H16D H 0.926319 0.757904 0.124832 0.047 Uiso 0.352(6) 1 calc R U P A 2
C22A C 0.0545(6) 0.4592(5) 0.2017(5) 0.060(2) Uani 0.302(7) 1 d . U P B 2
H22C H -0.024273 0.463958 0.164836 0.072 Uiso 0.302(7) 1 calc R U P B 2
H22D H 0.049435 0.420151 0.231659 0.072 Uiso 0.302(7) 1 calc R U P B 2
C21A C 0.0658(12) 0.5093(6) 0.2610(8) 0.064(3) Uani 0.302(7) 1 d . U P B 2
H21C H -0.016735 0.516086 0.283993 0.077 Uiso 0.302(7) 1 calc R U P B 2
H21D H 0.089279 0.546967 0.232708 0.077 Uiso 0.302(7) 1 calc R U P B 2
C18A C 0.8378(8) 0.6525(6) 0.0882(4) 0.051(2) Uani 0.304(14) 1 d D U P A 2
H18D H 0.755321 0.660451 0.058135 0.076 Uiso 0.304(14) 1 calc R U P A 2
H18E H 0.904531 0.672760 0.060168 0.076 Uiso 0.304(14) 1 calc R U P A 2
H18F H 0.853636 0.608566 0.089869 0.076 Uiso 0.304(14) 1 calc R U P A 2
C24A C 0.168(2) 0.3975(6) 0.1087(12) 0.069(5) Uani 0.216(13) 1 d D U P B 2
H24D H 0.178490 0.365756 0.151066 0.104 Uiso 0.216(13) 1 calc R U P B 2
H24E H 0.086797 0.392043 0.075998 0.104 Uiso 0.216(13) 1 calc R U P B 2
H24F H 0.237273 0.394768 0.072340 0.104 Uiso 0.216(13) 1 calc R U P B 2
C23A C 0.1569(16) 0.5052(8) 0.0934(12) 0.066(4) Uani 0.216(13) 1 d D U P B 2
H23D H 0.159375 0.544066 0.123031 0.098 Uiso 0.216(13) 1 calc R U P B 2
H23E H 0.225865 0.503903 0.056748 0.098 Uiso 0.216(13) 1 calc R U P B 2
H23F H 0.075389 0.501178 0.060405 0.098 Uiso 0.216(13) 1 calc R U P B 2
C14A C 0.521(3) 0.7875(12) 0.134(2) 0.076(5) Uani 0.34(4) 1 d D U P A 2
H14D H 0.512769 0.765114 0.081871 0.114 Uiso 0.34(4) 1 calc R U P A 2
H14E H 0.446784 0.778977 0.165025 0.114 Uiso 0.34(4) 1 calc R U P A 2
H14F H 0.524657 0.831211 0.122971 0.114 Uiso 0.34(4) 1 calc R U P A 2


_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 2.9729(6) . ?
Ni1 Na2 2.9978(6) . ?
Ni1 C7 1.9492(14) . ?
Ni1 C25 2.0573(16) . ?
Ni1 C1 1.9635(15) . ?
Ni1 C26 1.9538(17) . ?
Ni1 C27 2.416(2) . ?
Na1 N1 2.4402(14) . ?
Na1 N2 2.4264(16) . ?
Na1 C7 2.6067(14) . ?
Na1 C8 2.8356(16) . ?
Na1 C1 2.5404(15) . ?
Na1 C2 3.0828(17) . ?
Na1 C6 2.8958(18) . ?
Na1 C16 3.125(3) . ?
Na2 N4 2.4703(15) . ?
Na2 N3 2.5000(17) . ?
Na2 C7 2.6580(15) . ?
Na2 C8 3.0820(15) . ?
Na2 C38 2.7794(15) . ?
Na2 C29 2.6424(16) . ?
Na2 C30 3.0112(17) . ?
Na2 C22 3.100(2) . ?
N1 C14 1.443(7) . ?
N1 C13 1.451(2) . ?
N1 C15 1.497(3) . ?
N1 C15A 1.480(6) . ?
N1 C14A 1.506(14) . ?
N4 C24 1.443(4) . ?
N4 C23 1.487(4) . ?
N4 C22 1.470(3) . ?
N4 C22A 1.557(7) . ?
N4 C24A 1.490(14) . ?
N4 C23A 1.374(10) . ?
N2 C17 1.442(2) . ?
N2 C16 1.420(3) . ?
N2 C18 1.538(5) . ?
N2 C16A 1.661(5) . ?
N2 C18A 1.308(7) . ?
N3 C20 1.461(3) . ?
N3 C19 1.458(3) . ?
N3 C21 1.500(5) . ?
N3 C21A 1.468(12) . ?
C7 C8 1.423(2) . ?
C7 C12 1.419(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(2) . ?
C38 C37 1.390(2) . ?
C38 C25 1.447(2) . ?
C38 C29 1.453(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(2) . ?
C36 C37 1.418(2) . ?
C36 C31 1.434(2) . ?
C36 C35 1.410(2) . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.393(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.449(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C29 C30 1.381(3) . ?
C29 C28 1.441(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.418(2) . ?
C11 H11 0.9500 . ?
C31 C30 1.409(3) . ?
C31 C32 1.412(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(2) . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.378(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.406(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.362(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(4) . ?
C4 C3 1.374(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33 0.9500 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13A 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22B 0.9900 . ?
C22 H22A 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.494(9) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C21A 1.461(16) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 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
Na1 Ni1 Na2 117.794(17) . . ?
C7 Ni1 Na1 59.73(4) . . ?
C7 Ni1 Na2 60.69(4) . . ?
C7 Ni1 C25 106.21(6) . . ?
C7 Ni1 C1 105.86(6) . . ?
C7 Ni1 C26 148.25(7) . . ?
C7 Ni1 C27 150.44(7) . . ?
C25 Ni1 Na1 130.81(5) . . ?
C25 Ni1 Na2 81.83(5) . . ?
C25 Ni1 C27 65.12(7) . . ?
C1 Ni1 Na1 57.69(4) . . ?
C1 Ni1 Na2 128.17(5) . . ?
C1 Ni1 C25 144.33(7) . . ?
C1 Ni1 C27 93.07(6) . . ?
C26 Ni1 Na1 132.35(7) . . ?
C26 Ni1 Na2 107.84(6) . . ?
C26 Ni1 C25 42.25(7) . . ?
C26 Ni1 C1 103.82(7) . . ?
C26 Ni1 C27 35.58(9) . . ?
C27 Ni1 Na1 147.97(5) . . ?
C27 Ni1 Na2 89.78(6) . . ?
Ni1 Na1 C2 59.32(3) . . ?
Ni1 Na1 C16 138.94(5) . . ?
N1 Na1 Ni1 169.20(4) . . ?
N1 Na1 C7 135.33(5) . . ?
N1 Na1 C8 109.70(5) . . ?
N1 Na1 C1 134.05(5) . . ?
N1 Na1 C2 112.32(5) . . ?
N1 Na1 C6 119.77(5) . . ?
N1 Na1 C16 51.66(6) . . ?
N2 Na1 Ni1 114.76(4) . . ?
N2 Na1 N1 76.04(5) . . ?
N2 Na1 C7 120.39(5) . . ?
N2 Na1 C8 139.57(5) . . ?
N2 Na1 C1 123.60(6) . . ?
N2 Na1 C2 143.47(6) . . ?
N2 Na1 C6 97.85(6) . . ?
N2 Na1 C16 25.95(6) . . ?
C7 Na1 Ni1 40.22(3) . . ?
C7 Na1 C8 29.95(4) . . ?
C7 Na1 C2 79.78(5) . . ?
C7 Na1 C6 99.94(5) . . ?
C7 Na1 C16 128.57(7) . . ?
C8 Na1 Ni1 62.44(3) . . ?
C8 Na1 C2 73.29(5) . . ?
C8 Na1 C6 111.49(5) . . ?
C8 Na1 C16 131.62(6) . . ?
C1 Na1 Ni1 40.79(4) . . ?
C1 Na1 C7 74.67(5) . . ?
C1 Na1 C8 82.18(5) . . ?
C1 Na1 C2 26.74(5) . . ?
C1 Na1 C6 29.32(5) . . ?
C1 Na1 C16 145.09(7) . . ?
C2 Na1 C16 151.55(7) . . ?
C6 Na1 Ni1 60.63(4) . . ?
C6 Na1 C2 46.34(6) . . ?
C6 Na1 C16 116.11(7) . . ?
Ni1 Na2 C8 59.39(3) . . ?
Ni1 Na2 C30 99.61(4) . . ?
Ni1 Na2 C22 143.90(7) . . ?
N4 Na2 Ni1 151.04(4) . . ?
N4 Na2 N3 74.88(5) . . ?
N4 Na2 C7 111.77(5) . . ?
N4 Na2 C8 96.85(5) . . ?
N4 Na2 C38 124.11(5) . . ?
N4 Na2 C29 128.39(6) . . ?
N4 Na2 C30 103.07(5) . . ?
N4 Na2 C22 27.78(6) . . ?
N3 Na2 Ni1 121.42(4) . . ?
N3 Na2 C7 123.12(5) . . ?
N3 Na2 C8 97.75(5) . . ?
N3 Na2 C38 139.54(5) . . ?
N3 Na2 C29 108.59(5) . . ?
N3 Na2 C30 93.84(5) . . ?
N3 Na2 C22 51.72(6) . . ?
C7 Na2 Ni1 39.75(3) . . ?
C7 Na2 C8 27.46(4) . . ?
C7 Na2 C38 85.46(5) . . ?
C7 Na2 C30 134.02(5) . . ?
C7 Na2 C22 109.09(7) . . ?
C8 Na2 C22 85.25(7) . . ?
C38 Na2 Ni1 61.03(3) . . ?
C38 Na2 C8 112.78(5) . . ?
C38 Na2 C30 49.63(5) . . ?
C38 Na2 C22 151.25(6) . . ?
C29 Na2 Ni1 72.32(4) . . ?
C29 Na2 C7 108.07(6) . . ?
C29 Na2 C8 131.70(5) . . ?
C29 Na2 C38 30.95(5) . . ?
C29 Na2 C30 27.30(5) . . ?
C29 Na2 C22 142.64(8) . . ?
C30 Na2 C8 159.00(5) . . ?
C30 Na2 C22 115.59(8) . . ?
C14 N1 Na1 113.6(4) . . ?
C14 N1 C13 114.2(4) . . ?
C14 N1 C15 113.6(4) . . ?
C13 N1 Na1 107.85(11) . . ?
C13 N1 C15 103.56(18) . . ?
C13 N1 C15A 122.3(3) . . ?
C13 N1 C14A 98.9(18) . . ?
C15 N1 Na1 102.94(13) . . ?
C15A N1 Na1 110.2(2) . . ?
C15A N1 C14A 101.9(17) . . ?
C14A N1 Na1 115.5(8) . . ?
C24 N4 Na2 117.5(2) . . ?
C24 N4 C23 108.6(2) . . ?
C24 N4 C22 116.2(3) . . ?
C23 N4 Na2 107.54(15) . . ?
C22 N4 Na2 100.67(12) . . ?
C22 N4 C23 105.2(3) . . ?
C22A N4 Na2 104.3(3) . . ?
C24A N4 Na2 115.8(7) . . ?
C24A N4 C22A 105.4(11) . . ?
C23A N4 Na2 110.2(5) . . ?
C23A N4 C22A 107.8(11) . . ?
C23A N4 C24A 112.7(9) . . ?
C17 N2 Na1 112.32(12) . . ?
C17 N2 C18 104.4(2) . . ?
C17 N2 C16A 91.1(2) . . ?
C16 N2 Na1 105.68(12) . . ?
C16 N2 C17 120.06(18) . . ?
C16 N2 C18 106.7(4) . . ?
C18 N2 Na1 106.9(2) . . ?
C16A N2 Na1 103.06(17) . . ?
C18A N2 Na1 117.2(4) . . ?
C18A N2 C17 120.2(5) . . ?
C18A N2 C16A 107.7(6) . . ?
C20 N3 Na2 113.81(13) . . ?
C20 N3 C21 104.8(2) . . ?
C20 N3 C21A 126.4(6) . . ?
C19 N3 Na2 107.94(12) . . ?
C19 N3 C20 109.06(16) . . ?
C19 N3 C21 114.5(2) . . ?
C19 N3 C21A 95.5(5) . . ?
C21 N3 Na2 106.8(2) . . ?
C21A N3 Na2 101.7(5) . . ?
Ni1 C7 Na1 80.05(5) . . ?
Ni1 C7 Na2 79.56(5) . . ?
Na1 C7 Na2 152.36(6) . . ?
C8 C7 Ni1 125.87(10) . . ?
C8 C7 Na1 83.96(8) . . ?
C8 C7 Na2 93.09(9) . . ?
C12 C7 Ni1 121.01(11) . . ?
C12 C7 Na1 99.52(9) . . ?
C12 C7 Na2 106.92(9) . . ?
C12 C7 C8 112.49(12) . . ?
Na1 C8 Na2 119.46(5) . . ?
Na1 C8 H8 96.2 . . ?
Na2 C8 H8 87.5 . . ?
C7 C8 Na1 66.09(8) . . ?
C7 C8 Na2 59.45(7) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 Na1 107.77(10) . . ?
C9 C8 Na2 123.34(9) . . ?
C9 C8 C7 124.26(13) . . ?
C9 C8 H8 117.9 . . ?
C37 C38 Na2 96.30(9) . . ?
C37 C38 C25 123.46(14) . . ?
C37 C38 C29 118.59(15) . . ?
C25 C38 Na2 101.81(9) . . ?
C25 C38 C29 117.94(14) . . ?
C29 C38 Na2 69.31(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.12(14) . . ?
C10 C9 H9 119.9 . . ?
C37 C36 C31 118.02(14) . . ?
C35 C36 C37 123.12(14) . . ?
C35 C36 C31 118.84(15) . . ?
C38 C37 C36 122.79(14) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C7 C12 H12 118.0 . . ?
C11 C12 C7 123.94(14) . . ?
C11 C12 H12 118.0 . . ?
Ni1 C25 H25 116.2 . . ?
C38 C25 Ni1 112.85(11) . . ?
C38 C25 H25 116.2 . . ?
C38 C25 C26 120.12(16) . . ?
C26 C25 Ni1 65.05(9) . . ?
C26 C25 H25 116.2 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.69(14) . . ?
C11 C10 H10 120.7 . . ?
C38 C29 Na2 79.74(8) . . ?
C30 C29 Na2 91.39(10) . . ?
C30 C29 C38 118.77(15) . . ?
C30 C29 C28 123.51(16) . . ?
C28 C29 Na2 97.45(10) . . ?
C28 C29 C38 117.71(18) . . ?
Ni1 C1 Na1 81.52(5) . . ?
C2 C1 Ni1 125.04(12) . . ?
C2 C1 Na1 98.71(10) . . ?
C2 C1 C6 113.43(15) . . ?
C6 C1 Ni1 121.52(14) . . ?
C6 C1 Na1 89.37(10) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.42(14) . . ?
C10 C11 H11 119.8 . . ?
C30 C31 C36 118.97(16) . . ?
C30 C31 C32 122.87(16) . . ?
C32 C31 C36 118.15(17) . . ?
Na1 C2 H2 104.1 . . ?
C1 C2 Na1 54.54(8) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 Na1 110.46(12) . . ?
C3 C2 C1 123.61(19) . . ?
C3 C2 H2 118.2 . . ?
Na2 C30 H30 111.4 . . ?
C29 C30 Na2 61.31(8) . . ?
C29 C30 C31 122.85(15) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 Na2 97.55(9) . . ?
C31 C30 H30 118.6 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.03(17) . . ?
C34 C35 H35 119.5 . . ?
Ni1 C26 H26 120.6 . . ?
C25 C26 Ni1 72.70(9) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 Ni1 90.45(13) . . ?
C27 C26 C25 116.42(19) . . ?
C27 C26 H26 120.6 . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.44(18) . . ?
C27 C28 H28 119.3 . . ?
Na1 C6 H6 97.0 . . ?
C1 C6 Na1 61.31(8) . . ?
C1 C6 H6 118.4 . . ?
C5 C6 Na1 111.36(13) . . ?
C5 C6 C1 123.2(2) . . ?
C5 C6 H6 118.4 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.68(18) . . ?
C33 C32 H32 119.2 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.90(19) . . ?
C33 C34 H34 120.1 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.97(18) . . ?
C3 C4 H4 120.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ni1 C27 H27 118.4 . . ?
C26 C27 Ni1 53.97(10) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 Ni1 102.37(12) . . ?
C28 C27 C26 122.81(17) . . ?
C28 C27 H27 118.4 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C33 C34 120.38(18) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N1 C15 C16 112.2(2) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
N3 C21 C22 111.2(3) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C22 C21 111.4(3) . . ?
N4 C22 H22B 109.3 . . ?
N4 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
H22B C22 H22A 108.0 . . ?
N2 C16 C15 110.1(2) . . ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C15A H15C 110.0 . . ?
N1 C15A H15D 110.0 . . ?
N1 C15A C16A 108.5(5) . . ?
H15C C15A H15D 108.4 . . ?
C16A C15A H15C 110.0 . . ?
C16A C15A H15D 110.0 . . ?
N2 C16A H16C 109.6 . . ?
N2 C16A H16D 109.6 . . ?
C15A C16A N2 110.1(4) . . ?
C15A C16A H16C 109.6 . . ?
C15A C16A H16D 109.6 . . ?
H16C C16A H16D 108.2 . . ?
N4 C22A H22C 109.6 . . ?
N4 C22A H22D 109.6 . . ?
H22C C22A H22D 108.1 . . ?
C21A C22A N4 110.1(8) . . ?
C21A C22A H22C 109.6 . . ?
C21A C22A H22D 109.6 . . ?
N3 C21A H21C 109.7 . . ?
N3 C21A H21D 109.7 . . ?
C22A C21A N3 109.9(9) . . ?
C22A C21A H21C 109.7 . . ?
C22A C21A H21D 109.7 . . ?
H21C C21A H21D 108.2 . . ?
N2 C18A H18D 109.5 . . ?
N2 C18A H18E 109.5 . . ?
N2 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N4 C24A H24D 109.5 . . ?
N4 C24A H24E 109.5 . . ?
N4 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N4 C23A H23D 109.5 . . ?
N4 C23A H23E 109.5 . . ?
N4 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N1 C14A H14D 109.5 . . ?
N1 C14A H14E 109.5 . . ?
N1 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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 C8 Na1 73.08(9) . . . . ?
Ni1 C7 C8 Na2 -79.34(10) . . . . ?
Ni1 C7 C8 C9 168.93(11) . . . . ?
Ni1 C7 C12 C11 -168.11(12) . . . . ?
Ni1 C25 C26 C27 81.63(15) . . . . ?
Ni1 C1 C2 Na1 -85.72(11) . . . . ?
Ni1 C1 C2 C3 -178.12(13) . . . . ?
Ni1 C1 C6 Na1 79.65(10) . . . . ?
Ni1 C1 C6 C5 177.57(14) . . . . ?
Ni1 C26 C27 C28 81.15(19) . . . . ?
Na1 N1 C15 C16 45.2(3) . . . . ?
Na1 N1 C15A C16A -44.7(5) . . . . ?
Na1 N2 C16 C15 48.6(3) . . . . ?
Na1 N2 C16A C15A -49.4(4) . . . . ?
Na1 C7 C8 Na2 -152.43(6) . . . . ?
Na1 C7 C8 C9 95.85(14) . . . . ?
Na1 C7 C12 C11 -84.06(16) . . . . ?
Na1 C8 C9 C10 72.26(15) . . . . ?
Na1 C1 C2 C3 -92.40(16) . . . . ?
Na1 C1 C6 C5 97.93(17) . . . . ?
Na1 C2 C3 C4 -59.9(2) . . . . ?
Na1 C6 C5 C4 69.7(2) . . . . ?
Na2 N4 C22 C21 -60.3(3) . . . . ?
Na2 N4 C22A C21A 42.6(8) . . . . ?
Na2 N3 C21 C22 -30.6(3) . . . . ?
Na2 N3 C21A C22A 57.9(10) . . . . ?
Na2 C7 C8 Na1 152.43(6) . . . . ?
Na2 C7 C8 C9 -111.73(14) . . . . ?
Na2 C7 C12 C11 104.07(15) . . . . ?
Na2 C8 C9 C10 -73.74(17) . . . . ?
Na2 C38 C37 C36 -70.93(14) . . . . ?
Na2 C38 C25 Ni1 15.65(11) . . . . ?
Na2 C38 C25 C26 89.11(14) . . . . ?
Na2 C38 C29 C30 85.91(13) . . . . ?
Na2 C38 C29 C28 -93.08(13) . . . . ?
Na2 C29 C30 C31 79.92(15) . . . . ?
Na2 C29 C28 C27 -93.10(17) . . . . ?
N1 C15 C16 N2 -69.0(3) . . . . ?
N1 C15A C16A N2 65.2(5) . . . . ?
N4 C22A C21A N3 -73.5(11) . . . . ?
N3 C21 C22 N4 66.7(4) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C7 C12 C11 C10 -2.2(2) . . . . ?
C8 C7 C12 C11 3.3(2) . . . . ?
C8 C9 C10 C11 1.8(2) . . . . ?
C38 C25 C26 Ni1 -103.01(14) . . . . ?
C38 C25 C26 C27 -21.4(2) . . . . ?
C38 C29 C30 Na2 -79.05(12) . . . . ?
C38 C29 C30 C31 0.9(2) . . . . ?
C38 C29 C28 C27 -10.8(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C36 C31 C30 Na2 59.85(15) . . . . ?
C36 C31 C30 C29 -0.8(2) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
C36 C35 C34 C33 1.2(3) . . . . ?
C37 C38 C25 Ni1 121.47(14) . . . . ?
C37 C38 C25 C26 -165.07(15) . . . . ?
C37 C38 C29 Na2 -85.86(12) . . . . ?
C37 C38 C29 C30 0.0(2) . . . . ?
C37 C38 C29 C28 -178.94(14) . . . . ?
C37 C36 C31 C30 -0.3(2) . . . . ?
C37 C36 C31 C32 -179.25(15) . . . . ?
C37 C36 C35 C34 178.21(16) . . . . ?
C12 C7 C8 Na1 -97.83(11) . . . . ?
C12 C7 C8 Na2 109.74(12) . . . . ?
C12 C7 C8 C9 -2.0(2) . . . . ?
C25 C38 C37 C36 -179.58(13) . . . . ?
C25 C38 C29 Na2 92.72(12) . . . . ?
C25 C38 C29 C30 178.63(14) . . . . ?
C25 C38 C29 C28 -0.4(2) . . . . ?
C25 C26 C27 Ni1 -70.84(13) . . . . ?
C25 C26 C27 C28 10.3(3) . . . . ?
C29 C38 C37 C36 -1.1(2) . . . . ?
C29 C38 C25 Ni1 -57.03(15) . . . . ?
C29 C38 C25 C26 16.4(2) . . . . ?
C29 C28 C27 Ni1 60.66(19) . . . . ?
C29 C28 C27 C26 5.8(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C5 C4 0.8(3) . . . . ?
C31 C36 C37 C38 1.2(2) . . . . ?
C31 C36 C35 C34 0.0(2) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C2 C1 C6 Na1 -99.23(13) . . . . ?
C2 C1 C6 C5 -1.3(2) . . . . ?
C30 C29 C28 C27 170.24(17) . . . . ?
C30 C31 C32 C33 -178.26(18) . . . . ?
C35 C36 C37 C38 -177.01(14) . . . . ?
C35 C36 C31 C30 178.02(15) . . . . ?
C35 C36 C31 C32 -1.0(2) . . . . ?
C35 C34 C33 C32 -1.5(3) . . . . ?
C28 C29 C30 Na2 99.88(16) . . . . ?
C28 C29 C30 C31 179.80(15) . . . . ?
C6 C1 C2 Na1 93.11(13) . . . . ?
C6 C1 C2 C3 0.7(2) . . . . ?
C32 C31 C30 Na2 -121.22(15) . . . . ?
C32 C31 C30 C29 178.18(16) . . . . ?
C17 N2 C16 C15 -79.6(3) . . . . ?
C17 N2 C16A C15A -162.6(4) . . . . ?
C5 C4 C3 C2 -1.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C20 N3 C21 C22 -151.7(3) . . . . ?
C20 N3 C21A C22A -73.9(10) . . . . ?
C14 N1 C15 C16 -78.1(5) . . . . ?
C13 N1 C15 C16 157.5(2) . . . . ?
C13 N1 C15A C16A 83.5(4) . . . . ?
C19 N3 C21 C22 88.8(3) . . . . ?
C19 N3 C21A C22A 167.5(8) . . . . ?
C24 N4 C22 C21 67.8(4) . . . . ?
C23 N4 C22 C21 -171.9(3) . . . . ?
C18 N2 C16 C15 162.2(3) . . . . ?
C18A N2 C16A C15A 75.1(6) . . . . ?
C24A N4 C22A C21A 164.9(10) . . . . ?
C23A N4 C22A C21A -74.5(11) . . . . ?
C14A N1 C15A C16A -167.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_23eh320_absorption
_database_code_depnum_ccdc_archive 'CCDC 2326095'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H40 K O8, C20 H12'
_chemical_formula_sum            'C36 H52 K O8'
_chemical_formula_weight         651.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C144  H200  K4  O32  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   23.11620(10)
_cell_length_b                   13.75360(10)
_cell_length_c                   11.45110(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.5740(10)
_cell_angle_gamma                90
_cell_volume                     3616.72(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25110
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.8500
_cell_measurement_theta_min      3.7450
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 4 -1 0.0687
12 -2 3 0.0555
-9 7 3 0.0607
3 0 -7 0.0679
-15 1 1 0.0669
-2 -2 7 0.0513
-7 -5 6 0.0463
1 2 -1 0.0637
12 6 -1 0.0646
-2 -9 1 0.0724
0 -8 -3 0.0786
10 -7 -2 0.0605
0 -4 -7 0.0685
14 -3 0 0.0522
11 -2 -5 0.0573
1 0 0 0.0564
9 2 -6 0.0535
-14 -3 0 0.0629
2 -7 4 0.0594
7 8 1 0.0689
-6 1 -6 0.0646
1 4 -6 0.0605
-12 -1 -4 0.0623

_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.109
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
-12.9956 3.9992 -0.9970 0.1424 -0.4595 -0.8799
11.9962 -1.9986 2.9976 -0.0199 0.1387 0.9576
-8.9964 7.0010 3.0028 0.2372 -0.9478 -0.3663
2.9991 -0.0009 -7.0015 -0.7543 0.4179 -0.3901
-14.9954 0.9987 1.0035 0.5425 -0.2888 -0.7959
-1.9997 -1.9994 7.0012 0.8188 -0.2090 0.4732
-6.9986 -5.0008 6.0019 1.0379 0.1028 0.1432
1.0000 2.0004 -1.0002 -0.2245 -0.1354 -0.0483
11.9972 6.0025 -1.0024 -0.7850 -0.4382 0.5339
-2.0006 -9.0020 1.0000 0.5997 0.8269 0.0801
-0.0010 -8.0023 -3.0009 0.1103 0.9682 -0.1391
9.9961 -7.0008 -2.0029 -0.1769 0.9008 0.5042
-0.0005 -4.0021 -7.0011 -0.4593 0.7916 -0.5117
13.9955 -2.9991 -0.0033 -0.3180 0.4242 0.8443
10.9965 -2.0001 -5.0031 -0.7350 0.5771 0.2568
0.9997 0.0001 -0.0002 -0.0332 0.0089 0.0576
8.9976 2.0004 -6.0026 -0.9576 0.2150 0.0102
-13.9962 -3.0022 0.0029 0.6112 0.1762 -0.7677
1.9985 -7.0006 3.9996 0.6498 0.4945 0.5261
6.9990 8.0027 0.9991 -0.5297 -0.7944 0.3813
-5.9981 0.9985 -5.9993 -0.4109 0.1823 -0.8406
1.0002 3.9999 -6.0007 -0.7899 -0.0559 -0.4759
-11.9966 -1.0023 -3.9979 0.0730 0.2174 -0.9997

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  21.00   0.50    0.50    --  -50.24  40.00  61.00  132
  2  ω   -122.00 -44.00   0.50    0.50    --  -50.24 -40.00 -91.00  156
  3  ω    -20.00  45.00   0.50    0.50    --   50.24 -40.00 -91.00  130
  4  ω     44.00 122.00   0.50    0.50    --   50.24  40.00  61.00  156
  5  ω    -45.00 -18.00   0.50    2.00    --  -90.00  40.00  61.00   54
  6  ω   -160.00 -84.00   0.50    2.00    --  -90.00 -40.00 -91.00  152
  7  ω    105.00 178.00   0.50    2.00    --  111.50  40.00  61.00  146
  8  ω   -121.00 -44.00   0.50    0.50    --  -50.24 -38.00 120.00  154
  9  ω    -86.00 -13.00   0.50    0.50    --  -50.24 125.00 -90.00  146
 10  ω    -26.00  22.00   0.50    0.50    --  -50.24  19.00  90.00   96
 11  ω     -1.00  79.00   0.50    0.50    --   50.24 -99.00 -90.00  160
 12  ω    -21.00  26.00   0.50    0.50    --   50.24 -19.00-180.00   94
 13  ω     34.00  93.00   0.50    0.50    --   50.24-125.00-120.00  118
 14  ω   -138.00 -83.00   0.50    2.00    --  -90.00   0.00 150.00  110
 15  ω    -85.00 -21.00   0.50    2.00    --  -90.00 125.00 120.00  128
 16  ω     63.00 118.00   0.50    2.00    --  111.50   0.00  30.00  110
 17  ω     48.00 131.00   0.50    2.00    --  111.50-152.00 154.07  166
 18  ω     41.00 106.00   0.50    2.00    --  111.50 -94.00 -60.00  130
 19  ω     43.00 111.00   0.50    2.00    --  111.50-125.00  30.00  136
 20  ω    108.00 178.00   0.50    2.00    --  111.50  30.00  90.00  140
 21  ω     92.00 178.00   0.50    2.00    --  111.50  77.00 -30.00  172
 22  ω     41.00  71.00   0.50    2.00    --  111.50 -61.00-150.00   60
 23  ω     41.00 105.00   0.50    2.00    --  111.50 -77.00-180.00  128
 24  ω     43.00 111.00   0.50    2.00    --  111.50-125.00-120.00  136
 25  ω     41.00  71.00   0.50    2.00    --  111.50 -61.00  90.00   60
 26  ω     43.00 111.00   0.50    2.00    --  111.50-125.00 150.00  136
 27  ω    101.00 178.00   0.50    2.00    --  111.50  55.00 -44.11  154
 28  ω     63.00 118.00   0.50    2.00    --  111.50   0.00 -60.00  110
 29  ω     98.00 178.00   0.50    2.00    --  111.50  61.00   0.00  160
 30  ω     42.00 116.00   0.50    2.00    --  111.50-131.00  58.04  148
 31  ω    104.00 178.00   0.50    2.00    --  111.50  45.00 -90.00  148
 32  ω     42.00 107.00   0.50    2.00    --  111.50-104.00 -84.24  130
 33  ω     95.00 178.00   0.50    2.00    --  111.50 125.00  30.00  166
 34  ω     43.00 111.00   0.50    2.00    --  111.50-125.00   0.00  136
 35  ω     92.00 178.00   0.50    2.00    --  111.50  77.00-150.00  172
 36  ω     41.00  71.00   0.50    2.00    --  111.50 -61.00-120.00   60
 37  ω     61.00  86.00   0.50    2.00    --  111.50-149.00 -54.82   50
 38  ω     72.00 110.00   0.50    2.00    --  111.50-125.00-150.00   76
 39  ω    103.00 129.00   0.50    2.00    --  111.50-149.00 -54.82   52
 40  ω     76.00 110.00   0.50    2.00    --  111.50   0.00-120.00   68
 41  ω    102.00 173.00   0.50    2.00    --  111.50  61.00-120.00  142
 42  ω    110.00 177.00   0.50    2.00    --  111.50 125.00 -30.00  134
 43  ω     45.00  71.00   0.50    2.00    --  111.50-125.00-150.00   52
 44  ω     43.00  80.00   0.50    2.00    --  111.50-106.00 169.55   74
 45  ω     83.00 108.00   0.50    2.00    --  111.50-106.00 169.55   50
 46  ω     44.00  83.00   0.50    2.00    --  111.50-125.00-180.00   78
 47  ω     61.00 101.00   0.50    2.00    --  111.50 -94.00  30.00   80
 48  ω     44.00  69.00   0.50    2.00    --  111.50 -61.00  30.00   50
 49  ω     52.00  79.00   0.50    2.00    --  111.50-146.00-151.21   54
 50  ω     97.00 126.00   0.50    2.00    --  111.50-146.00-151.21   58
 51  ω    131.00 170.00   0.50    2.00    --  111.50 125.00  90.00   78
 52  ω     65.00  91.00   0.50    2.00    --  111.50 -77.00-150.00   52
 53  ω    118.00 145.00   0.50    2.00    --  111.50  30.00  30.00   54
 54  ω     61.00 108.00   0.50    2.00    --  111.50-106.00-113.12   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0331722000
_diffrn_orient_matrix_UB_12      -0.0488575000
_diffrn_orient_matrix_UB_13      0.0935314000
_diffrn_orient_matrix_UB_21      0.0088581000
_diffrn_orient_matrix_UB_22      -0.1000348000
_diffrn_orient_matrix_UB_23      -0.0558847000
_diffrn_orient_matrix_UB_31      0.0576066000
_diffrn_orient_matrix_UB_32      -0.0127707000
_diffrn_orient_matrix_UB_33      0.0803909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3548
_reflns_number_total             3694
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.060
_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)+(0.0373P)²+1.6708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
K1 K 0.500000 0.24580(2) 0.750000 0.01976(8) Uani 1 2 d S T P . .
O1 O 0.44609(3) 0.41073(6) 0.63371(7) 0.03000(17) Uani 1 1 d . . . . .
O4 O 0.57862(3) 0.08591(6) 0.73961(7) 0.03087(17) Uani 1 1 d . . . . .
O3 O 0.59680(3) 0.26690(6) 0.63527(7) 0.03069(17) Uani 1 1 d . . . . .
O2 O 0.45562(4) 0.23261(6) 0.51751(7) 0.03396(18) Uani 1 1 d . . . . .
C10 C 0.26632(4) 0.31553(7) 0.41271(8) 0.01850(18) Uani 1 1 d . . . . .
C9 C 0.24216(4) 0.35336(7) 0.51307(8) 0.01914(18) Uani 1 1 d . . . . .
C8 C 0.23565(4) 0.45503(7) 0.52277(8) 0.02202(19) Uani 1 1 d . . . . .
C7 C 0.25272(4) 0.51790(7) 0.43828(8) 0.0233(2) Uani 1 1 d . . . . .
C1 C 0.27449(4) 0.21321(7) 0.39834(8) 0.01945(18) Uani 1 1 d . . . . .
C5 C 0.28265(4) 0.38164(7) 0.32444(8) 0.02024(19) Uani 1 1 d . . . . .
C3 C 0.31198(4) 0.24484(7) 0.21102(9) 0.0247(2) Uani 1 1 d . . . . .
C2 C 0.29834(4) 0.18039(7) 0.29741(8) 0.0234(2) Uani 1 1 d . . . . .
C6 C 0.27612(4) 0.48281(7) 0.34062(8) 0.0221(2) Uani 1 1 d . . . . .
C4 C 0.30441(4) 0.34368(7) 0.22302(8) 0.0229(2) Uani 1 1 d . . . . .
C17 C 0.63489(4) 0.12873(9) 0.74235(11) 0.0340(2) Uani 1 1 d . . . . .
C12 C 0.40158(5) 0.37592(9) 0.54732(11) 0.0354(3) Uani 1 1 d . . . . .
C15 C 0.59814(5) 0.32976(9) 0.53739(10) 0.0355(3) Uani 1 1 d . . . . .
C18 C 0.57773(6) 0.01765(10) 0.83230(12) 0.0414(3) Uani 1 1 d . . . . .
C13 C 0.42842(5) 0.31513(9) 0.45992(10) 0.0368(3) Uani 1 1 d . . . . .
C16 C 0.63758(5) 0.18960(9) 0.63499(11) 0.0367(3) Uani 1 1 d . . . . .
C11 C 0.42283(6) 0.47653(10) 0.71185(12) 0.0400(3) Uani 1 1 d . . . . .
C14 C 0.47605(7) 0.16582(11) 0.43751(12) 0.0485(3) Uani 1 1 d . . . . .
H8 H 0.2193(5) 0.4821(9) 0.5884(11) 0.026(3) Uiso 1 1 d . . . . .
H4 H 0.3128(5) 0.3894(9) 0.1638(11) 0.025(3) Uiso 1 1 d . . . . .
H6 H 0.2875(5) 0.5267(9) 0.2829(11) 0.026(3) Uiso 1 1 d . . . . .
H13A H 0.3983(6) 0.2954(10) 0.3989(13) 0.039(4) Uiso 1 1 d . . . . .
H7 H 0.2478(5) 0.5881(9) 0.4486(10) 0.024(3) Uiso 1 1 d . . . . .
H3 H 0.3276(5) 0.2198(9) 0.1420(11) 0.027(3) Uiso 1 1 d . . . . .
H2 H 0.3054(5) 0.1121(9) 0.2845(11) 0.027(3) Uiso 1 1 d . . . . .
H13B H 0.4585(6) 0.3517(10) 0.4225(12) 0.037(3) Uiso 1 1 d . . . . .
H12A H 0.3729(6) 0.3353(11) 0.5860(12) 0.041(4) Uiso 1 1 d . . . . .
H16A H 0.6773(7) 0.2147(11) 0.6353(13) 0.048(4) Uiso 1 1 d . . . . .
H17A H 0.6432(6) 0.1686(10) 0.8140(12) 0.038(3) Uiso 1 1 d . . . . .
H18A H 0.5378(7) -0.0012(12) 0.8332(14) 0.052(4) Uiso 1 1 d . . . . .
H12B H 0.3808(6) 0.4307(10) 0.5079(12) 0.041(4) Uiso 1 1 d . . . . .
H15A H 0.5672(6) 0.3776(10) 0.5392(12) 0.038(3) Uiso 1 1 d . . . . .
H11A H 0.4543(7) 0.4899(11) 0.7782(13) 0.044(4) Uiso 1 1 d . . . . .
H17B H 0.6639(6) 0.0778(11) 0.7452(13) 0.048(4) Uiso 1 1 d . . . . .
H18B H 0.5917(6) 0.0482(11) 0.9089(14) 0.045(4) Uiso 1 1 d . . . . .
H15B H 0.5906(6) 0.2932(11) 0.4628(14) 0.045(4) Uiso 1 1 d . . . . .
H16B H 0.6280(6) 0.1511(11) 0.5616(13) 0.044(4) Uiso 1 1 d . . . . .
H18C H 0.6027(7) -0.0398(12) 0.8188(14) 0.053(4) Uiso 1 1 d . . . . .
H15C H 0.6361(7) 0.3622(11) 0.5392(13) 0.049(4) Uiso 1 1 d . . . . .
H14A H 0.4440(8) 0.1381(13) 0.3866(16) 0.063(5) Uiso 1 1 d . . . . .
H14B H 0.5018(8) 0.1983(12) 0.3861(15) 0.058(5) Uiso 1 1 d . . . . .
H11B H 0.4103(7) 0.5363(12) 0.6720(14) 0.053(4) Uiso 1 1 d . . . . .
H14C H 0.4998(8) 0.1146(13) 0.4851(15) 0.060(5) Uiso 1 1 d . . . . .
H11C H 0.3891(7) 0.4461(12) 0.7423(14) 0.051(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.8446(8) 2_656 ?
K1 O1 2.8446(8) . ?
K1 O4 2.8639(8) 2_656 ?
K1 O4 2.8639(8) . ?
K1 O3 2.7368(7) . ?
K1 O3 2.7369(7) 2_656 ?
K1 O2 2.7473(7) . ?
K1 O2 2.7473(7) 2_656 ?
K1 C17 3.5192(11) 2_656 ?
K1 C17 3.5193(11) . ?
O1 C12 1.4261(13) . ?
O1 C11 1.4209(14) . ?
O4 C17 1.4249(13) . ?
O4 C18 1.4189(14) . ?
O3 C15 1.4186(14) . ?
O3 C16 1.4211(13) . ?
O2 C13 1.4225(14) . ?
O2 C14 1.4160(15) . ?
C10 C9 1.4319(12) . ?
C10 C1 1.4319(13) . ?
C10 C5 1.4417(13) . ?
C9 C8 1.4121(13) . ?
C9 C1 1.4508(13) 7_556 ?
C8 C7 1.3883(14) . ?
C8 H8 0.954(12) . ?
C7 C6 1.3837(14) . ?
C7 H7 0.981(12) . ?
C1 C2 1.4106(13) . ?
C5 C6 1.4141(14) . ?
C5 C4 1.4170(13) . ?
C3 C2 1.3910(14) . ?
C3 C4 1.3795(14) . ?
C3 H3 0.970(13) . ?
C2 H2 0.967(13) . ?
C6 H6 0.954(13) . ?
C4 H4 0.960(12) . ?
C17 C16 1.4945(17) . ?
C17 H17A 0.988(14) . ?
C17 H17B 0.968(15) . ?
C12 C13 1.4926(18) . ?
C12 H12A 1.007(15) . ?
C12 H12B 0.976(15) . ?
C15 H15A 0.974(15) . ?
C15 H15B 0.989(16) . ?
C15 H15C 0.983(16) . ?
C18 H18A 0.959(16) . ?
C18 H18B 0.993(15) . ?
C18 H18C 1.001(17) . ?
C13 H13A 0.967(15) . ?
C13 H13B 0.994(14) . ?
C16 H16A 0.981(16) . ?
C16 H16B 0.997(15) . ?
C11 H11A 1.007(15) . ?
C11 H11B 0.968(17) . ?
C11 H11C 0.983(16) . ?
C14 H14A 0.966(19) . ?
C14 H14B 0.990(18) . ?
C14 H14C 1.014(18) . ?

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
O1 K1 O1 74.23(3) 2_656 . ?
O1 K1 O4 147.03(2) . . ?
O1 K1 O4 112.69(2) . 2_656 ?
O1 K1 O4 112.69(2) 2_656 . ?
O1 K1 O4 147.03(2) 2_656 2_656 ?
O1 K1 C17 91.99(2) . 2_656 ?
O1 K1 C17 134.03(3) . . ?
O1 K1 C17 91.98(2) 2_656 . ?
O1 K1 C17 134.03(2) 2_656 2_656 ?
O4 K1 O4 79.68(3) . 2_656 ?
O4 K1 C17 22.99(2) 2_656 2_656 ?
O4 K1 C17 102.59(3) 2_656 . ?
O4 K1 C17 22.99(2) . . ?
O4 K1 C17 102.59(3) . 2_656 ?
O3 K1 O1 78.56(2) . 2_656 ?
O3 K1 O1 78.56(2) 2_656 . ?
O3 K1 O1 91.67(2) 2_656 2_656 ?
O3 K1 O1 91.67(2) . . ?
O3 K1 O4 60.26(2) . . ?
O3 K1 O4 131.22(2) 2_656 . ?
O3 K1 O4 60.26(2) 2_656 2_656 ?
O3 K1 O4 131.22(2) . 2_656 ?
O3 K1 O3 167.82(3) . 2_656 ?
O3 K1 O2 77.11(2) 2_656 2_656 ?
O3 K1 O2 103.71(2) 2_656 . ?
O3 K1 O2 103.71(2) . 2_656 ?
O3 K1 O2 77.11(2) . . ?
O3 K1 C17 146.71(3) 2_656 . ?
O3 K1 C17 42.37(3) . . ?
O3 K1 C17 42.37(3) 2_656 2_656 ?
O3 K1 C17 146.71(3) . 2_656 ?
O2 K1 O1 60.27(2) 2_656 2_656 ?
O2 K1 O1 126.96(2) . 2_656 ?
O2 K1 O1 126.96(2) 2_656 . ?
O2 K1 O1 60.27(2) . . ?
O2 K1 O4 79.70(2) 2_656 . ?
O2 K1 O4 94.44(2) 2_656 2_656 ?
O2 K1 O4 79.70(2) . 2_656 ?
O2 K1 O4 94.44(2) . . ?
O2 K1 O2 172.43(4) 2_656 . ?
O2 K1 C17 76.13(3) 2_656 . ?
O2 K1 C17 76.13(3) . 2_656 ?
O2 K1 C17 100.33(3) . . ?
O2 K1 C17 100.33(3) 2_656 2_656 ?
C17 K1 C17 125.55(4) 2_656 . ?
C12 O1 K1 107.44(6) . . ?
C11 O1 K1 112.97(7) . . ?
C11 O1 C12 110.83(9) . . ?
C17 O4 K1 105.30(6) . . ?
C18 O4 K1 114.42(7) . . ?
C18 O4 C17 110.38(9) . . ?
C15 O3 K1 122.48(6) . . ?
C15 O3 C16 112.31(9) . . ?
C16 O3 K1 120.05(6) . . ?
C13 O2 K1 119.53(6) . . ?
C14 O2 K1 123.68(8) . . ?
C14 O2 C13 112.34(10) . . ?
C9 C10 C5 119.41(8) . . ?
C1 C10 C9 121.20(8) . . ?
C1 C10 C5 119.38(8) . . ?
C10 C9 C1 119.40(9) . 7_556 ?
C8 C9 C10 118.55(8) . . ?
C8 C9 C1 122.05(9) . 7_556 ?
C9 C8 H8 120.2(7) . . ?
C7 C8 C9 121.37(9) . . ?
C7 C8 H8 118.4(7) . . ?
C8 C7 H7 118.9(7) . . ?
C6 C7 C8 120.97(9) . . ?
C6 C7 H7 120.1(7) . . ?
C10 C1 C9 119.40(8) . 7_556 ?
C2 C1 C10 118.54(9) . . ?
C2 C1 C9 122.06(9) . 7_556 ?
C6 C5 C10 119.22(8) . . ?
C6 C5 C4 121.55(9) . . ?
C4 C5 C10 119.23(9) . . ?
C2 C3 H3 119.3(7) . . ?
C4 C3 C2 121.03(9) . . ?
C4 C3 H3 119.7(7) . . ?
C1 C2 H2 121.6(7) . . ?
C3 C2 C1 121.36(9) . . ?
C3 C2 H2 117.0(7) . . ?
C7 C6 C5 120.44(9) . . ?
C7 C6 H6 120.3(7) . . ?
C5 C6 H6 119.3(7) . . ?
C5 C4 H4 117.2(7) . . ?
C3 C4 C5 120.38(9) . . ?
C3 C4 H4 122.5(7) . . ?
K1 C17 H17A 79.3(8) . . ?
K1 C17 H17B 160.5(9) . . ?
O4 C17 K1 51.72(5) . . ?
O4 C17 C16 109.71(9) . . ?
O4 C17 H17A 109.8(8) . . ?
O4 C17 H17B 109.2(9) . . ?
C16 C17 K1 83.37(6) . . ?
C16 C17 H17A 110.5(8) . . ?
C16 C17 H17B 109.8(9) . . ?
H17A C17 H17B 107.8(12) . . ?
O1 C12 C13 109.33(9) . . ?
O1 C12 H12A 109.9(8) . . ?
O1 C12 H12B 109.9(8) . . ?
C13 C12 H12A 109.2(8) . . ?
C13 C12 H12B 110.0(8) . . ?
H12A C12 H12B 108.5(11) . . ?
O3 C15 H15A 108.2(8) . . ?
O3 C15 H15B 110.8(9) . . ?
O3 C15 H15C 111.1(9) . . ?
H15A C15 H15B 107.8(12) . . ?
H15A C15 H15C 110.4(12) . . ?
H15B C15 H15C 108.5(12) . . ?
O4 C18 H18A 106.4(9) . . ?
O4 C18 H18B 110.4(9) . . ?
O4 C18 H18C 110.5(9) . . ?
H18A C18 H18B 108.8(13) . . ?
H18A C18 H18C 111.1(13) . . ?
H18B C18 H18C 109.6(12) . . ?
O2 C13 C12 109.37(9) . . ?
O2 C13 H13A 110.7(8) . . ?
O2 C13 H13B 108.0(8) . . ?
C12 C13 H13A 108.8(8) . . ?
C12 C13 H13B 111.7(8) . . ?
H13A C13 H13B 108.2(11) . . ?
O3 C16 C17 109.10(9) . . ?
O3 C16 H16A 111.0(9) . . ?
O3 C16 H16B 108.4(8) . . ?
C17 C16 H16A 108.7(9) . . ?
C17 C16 H16B 111.7(8) . . ?
H16A C16 H16B 108.0(12) . . ?
O1 C11 H11A 107.3(8) . . ?
O1 C11 H11B 111.0(10) . . ?
O1 C11 H11C 109.0(9) . . ?
H11A C11 H11B 110.7(13) . . ?
H11A C11 H11C 110.2(12) . . ?
H11B C11 H11C 108.7(13) . . ?
O2 C14 H14A 110.9(10) . . ?
O2 C14 H14B 111.1(10) . . ?
O2 C14 H14C 107.7(10) . . ?
H14A C14 H14B 106.8(14) . . ?
H14A C14 H14C 112.4(14) . . ?
H14B C14 H14C 107.9(14) . . ?

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
K1 O1 C12 C13 -61.80(10) . . . . ?
K1 O4 C17 C16 -63.96(10) . . . . ?
K1 O3 C16 C17 -26.60(12) . . . . ?
K1 O2 C13 C12 -29.78(11) . . . . ?
K1 C17 C16 O3 17.66(8) . . . . ?
O1 C12 C13 O2 62.64(12) . . . . ?
O4 C17 C16 O3 62.90(13) . . . . ?
C10 C9 C8 C7 -0.74(13) . . . . ?
C10 C1 C2 C3 -2.18(13) . . . . ?
C10 C5 C6 C7 -1.89(13) . . . . ?
C10 C5 C4 C3 -2.48(13) . . . . ?
C9 C10 C1 C9 0.16(13) . . . 7_556 ?
C9 C10 C1 C2 179.82(8) . . . . ?
C9 C10 C5 C6 1.92(12) . . . . ?
C9 C10 C5 C4 -177.54(8) . . . . ?
C9 C8 C7 C6 0.81(14) . . . . ?
C9 C1 C2 C3 177.47(9) 7_556 . . . ?
C8 C7 C6 C5 0.54(14) . . . . ?
C1 C10 C9 C8 179.45(8) . . . . ?
C1 C10 C9 C1 -0.16(13) . . . 7_556 ?
C1 C10 C5 C6 -178.16(8) . . . . ?
C1 C10 C5 C4 2.39(12) . . . . ?
C1 C9 C8 C7 178.86(8) 7_556 . . . ?
C5 C10 C9 C8 -0.62(12) . . . . ?
C5 C10 C9 C1 179.77(7) . . . 7_556 ?
C5 C10 C1 C9 -179.77(7) . . . 7_556 ?
C5 C10 C1 C2 -0.11(12) . . . . ?
C2 C3 C4 C5 0.23(14) . . . . ?
C6 C5 C4 C3 178.08(9) . . . . ?
C4 C5 C6 C7 177.55(8) . . . . ?
C4 C3 C2 C1 2.17(15) . . . . ?
C15 O3 C16 C17 178.19(10) . . . . ?
C18 O4 C17 K1 -123.98(9) . . . . ?
C18 O4 C17 C16 172.06(10) . . . . ?
C11 O1 C12 C13 174.34(10) . . . . ?
C14 O2 C13 C12 173.03(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.890
####################################################################### 
# 
# 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_23eh159_amb-1120
_database_code_depnum_ccdc_archive 'CCDC 2326091'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 Li2 Ni O4'
_chemical_formula_sum            'C42 H52 Li2 Ni O4'
_chemical_formula_weight         693.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168  H208  Li8  Ni4  O16  '
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7487(2)
_cell_length_b                   12.4289(2)
_cell_length_c                   18.2015(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.5340(10)
_cell_angle_gamma                90
_cell_volume                     3712.45(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46696
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.6420
_cell_measurement_theta_min      2.2330
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.0653
1 1 -1 0.0444
0 -1 1 0.0864
0 1 -1 0.0472
1 0 -1 0.0561
-1 0 1 0.0476
1 -1 1 0.0944
-1 1 -1 0.0731
0 0 1 0.0600
0 0 -1 0.0932
-1 1 1 0.0665
1 0 1 0.0757
0 -1 -1 0.0671
-1 -1 -1 0.0609
-1 1 0 0.0738
-1 -1 0 0.0477
1 1 0 0.0229
0 -1 0 0.0647
-1 0 0 0.0754

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.071
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
-0.9985 -0.9983 0.9983 -0.0737 0.0203 -0.0123
0.9985 0.9983 -0.9983 0.0737 -0.0203 0.0123
-0.0000 -0.9983 0.9984 -0.0528 0.0016 -0.0451
0.0000 0.9983 -0.9984 0.0528 -0.0016 0.0451
0.9985 -0.0001 -0.9983 0.0448 0.0120 -0.0246
-0.9985 0.0001 0.9983 -0.0448 -0.0120 0.0246
0.9984 -0.9984 0.9984 -0.0319 -0.0171 -0.0779
-0.9984 0.9984 -0.9984 0.0319 0.0171 0.0779
-0.0001 0.0000 0.9984 -0.0238 -0.0307 -0.0082
0.0001 -0.0000 -0.9984 0.0238 0.0307 0.0082
-0.9986 0.9984 0.9984 -0.0158 -0.0443 0.0616
0.9983 -0.0000 0.9984 -0.0029 -0.0494 -0.0409
0.0002 -0.9984 -0.9984 -0.0051 0.0630 -0.0288
-0.9982 -0.9983 -0.9985 -0.0260 0.0817 0.0040
-0.9985 0.9984 -0.0000 0.0080 -0.0136 0.0697
-0.9984 -0.9983 -0.0001 -0.0499 0.0510 -0.0041
0.9984 0.9983 0.0001 0.0499 -0.0510 0.0041
0.0001 -0.9984 -0.0000 -0.0289 0.0323 -0.0369
-0.9984 0.0000 -0.0001 -0.0209 0.0187 0.0328

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            108687
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  61.00   0.50    3.50    --   13.07-111.00-174.00  108
  2  ω    -61.00  -3.00   0.50    3.50    --  -13.54 111.00 -80.00  116
  3  ω    -67.00  33.00   0.50    3.50    --   13.07 -38.00 -90.00  200
  4  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00-180.00   96
  5  ω    -25.00  67.00   0.50    3.50    --  -13.54  19.00 -90.00  184
  6  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00 -60.00   96
  7  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00  30.00   96
  8  ω    -25.00  67.00   0.50    3.50    --  -13.54  19.00-180.00  184
  9  ω    -35.00  63.00   0.50    3.50    --  -13.54  57.00  60.00  196
 10  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00-120.00   96
 11  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00 -30.00   96
 12  ω    -83.00 -58.00   0.50    3.50    --  -13.54 -77.00 -60.00   50
 13  ω    -94.00   7.00   0.50    3.50    --  -13.54 -38.00 120.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209465000
_diffrn_orient_matrix_UB_12      0.0289978000
_diffrn_orient_matrix_UB_13      -0.0238853000
_diffrn_orient_matrix_UB_21      -0.0187346000
_diffrn_orient_matrix_UB_22      -0.0323662000
_diffrn_orient_matrix_UB_23      -0.0307356000
_diffrn_orient_matrix_UB_31      -0.0328451000
_diffrn_orient_matrix_UB_32      0.0369814000
_diffrn_orient_matrix_UB_33      -0.0081680000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9205
_reflns_number_total             10860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10860
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+1.1336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C36A-C35 \\sim C36-C35
 with sigma of 0.02
 C37-C36A \\sim C37-C36
 with sigma of 0.02
 C30A-C29 \\sim C30-C29
 with sigma of 0.02
 O1-C30A \\sim O1-C30
 with sigma of 0.02
 C34-C33A \\sim C34-C33
 with sigma of 0.02
 C33A-C32 \\sim C33-C32
 with sigma of 0.02
 O4-C42 \\sim O4-C42A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C41A-C40 \\sim C41-C40
 with sigma of 0.02
3. Rigid bond restraints
 C42, C42A, C41A, C41, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24, C23
 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(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C41A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C42A)
\\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(H37C)=Sof(H37D)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H35A)=Sof(H35B)=FVAR(1)
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H29A)=Sof(H29B)=FVAR(2)
 Sof(H34C)=Sof(H34D)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(3)
 Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=1-FVAR(4)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H40A)=Sof(H40B)=
 FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C38(H38A,H38B), C31(H31A,H31B), C39(H39A,H39B), C28(H28A,
 H28B), C34(H34A,H34B), C34(H34C,H34D), C37(H37A,H37B), C37(H37C,H37D),
 C30(H30A,H30B), C42(H42A,H42B), C29(H29A,H29B), C29(H29C,H29D), C41(H41A,H41B),
  C36(H36A,H36B), C35(H35A,H35B), C35(H35C,H35D), C33(H33A,H33B), C32(H32A,
 H32B), C32(H32C,H32D), C40(H40A,H40B), C40(H40C,H40D), C36A(H36C,H36D),
 C30A(H30C,H30D), C33A(H33C,H33D), C41A(H41C,H41D), C42A(H42C,H42D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C12(H12), C5(H5), C8(H8), C3(H3), C16(H16), C4(H4), C17(H17),
 C11(H11), C19(H19), C9(H9), C18(H18), C10(H10), C22(H22), C25(H25), C23(H23),
 C24(H24)
;
_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
Ni1 Ni 0.30440(2) 0.37750(2) 0.54163(2) 0.02470(5) Uani 1 1 d . . . . .
O4 O 0.08120(7) 0.33772(10) 0.49158(7) 0.0475(3) Uani 1 1 d D U . . .
O2 O 0.47108(7) 0.17344(9) 0.45329(7) 0.0473(3) Uani 1 1 d . . . . .
O1 O 0.50174(7) 0.28307(10) 0.60475(7) 0.0507(3) Uani 1 1 d D U . . .
O3 O 0.11717(8) 0.17022(10) 0.61031(7) 0.0507(3) Uani 1 1 d . . . . .
C1 C 0.28371(8) 0.22929(10) 0.50702(7) 0.0272(2) Uani 1 1 d . . . . .
C14 C 0.34585(8) 0.52393(10) 0.52960(7) 0.0302(2) Uani 1 1 d . . . . .
H14 H 0.389446 0.549945 0.571654 0.036 Uiso 1 1 calc R U . . .
C7 C 0.26155(8) 0.38962(10) 0.63343(7) 0.0298(3) Uani 1 1 d . . . . .
C15 C 0.28247(8) 0.60113(10) 0.50090(8) 0.0300(3) Uani 1 1 d . . . . .
C6 C 0.23723(8) 0.21242(11) 0.43363(8) 0.0331(3) Uani 1 1 d . . . . .
H6 H 0.221312 0.273541 0.402844 0.040 Uiso 1 1 calc R U . . .
C2 C 0.30548(9) 0.13235(11) 0.54692(7) 0.0338(3) Uani 1 1 d . . . . .
H2 H 0.336864 0.136897 0.596443 0.041 Uiso 1 1 calc R U . . .
C12 C 0.20936(9) 0.46963(12) 0.65183(8) 0.0373(3) Uani 1 1 d . . . . .
H12 H 0.183431 0.516865 0.613332 0.045 Uiso 1 1 calc R U . . .
C13 C 0.37220(8) 0.44866(11) 0.47814(8) 0.0323(3) Uani 1 1 d . . . . .
C20 C 0.24115(9) 0.59938(11) 0.42479(8) 0.0337(3) Uani 1 1 d . . . . .
C26 C 0.33246(9) 0.45163(11) 0.39906(8) 0.0355(3) Uani 1 1 d . . . . .
C21 C 0.26627(9) 0.52111(12) 0.37280(8) 0.0362(3) Uani 1 1 d . . . . .
C5 C 0.21384(10) 0.11145(13) 0.40449(9) 0.0426(3) Uani 1 1 d . . . . .
H5 H 0.181747 0.105363 0.355349 0.051 Uiso 1 1 calc R U . . .
C8 C 0.29479(10) 0.32196(13) 0.69415(8) 0.0397(3) Uani 1 1 d . . . . .
H8 H 0.329147 0.264576 0.685334 0.048 Uiso 1 1 calc R U . . .
C3 C 0.28328(11) 0.03030(12) 0.51740(9) 0.0407(3) Uani 1 1 d . . . . .
H3 H 0.300402 -0.031971 0.546583 0.049 Uiso 1 1 calc R U . . .
C16 C 0.25955(9) 0.68020(11) 0.54828(9) 0.0365(3) Uani 1 1 d . . . . .
H16 H 0.287700 0.683762 0.599004 0.044 Uiso 1 1 calc R U . . .
C4 C 0.23682(10) 0.01949(12) 0.44636(9) 0.0435(3) Uani 1 1 d . . . . .
H4 H 0.220833 -0.049635 0.426434 0.052 Uiso 1 1 calc R U . . .
C17 C 0.19770(10) 0.75238(12) 0.52341(10) 0.0446(4) Uani 1 1 d . . . . .
H17 H 0.183524 0.804440 0.556821 0.053 Uiso 1 1 calc R U . . .
C11 C 0.19379(10) 0.48302(15) 0.72395(10) 0.0481(4) Uani 1 1 d . . . . .
H11 H 0.158354 0.538719 0.733471 0.058 Uiso 1 1 calc R U . . .
C19 C 0.17804(10) 0.67376(13) 0.40141(9) 0.0446(4) Uani 1 1 d . . . . .
H19 H 0.149432 0.672316 0.350786 0.053 Uiso 1 1 calc R U . . .
C9 C 0.28002(11) 0.33466(17) 0.76620(9) 0.0504(4) Uani 1 1 d . . . . .
H9 H 0.304749 0.287285 0.805112 0.060 Uiso 1 1 calc R U . . .
C18 C 0.15630(11) 0.74892(13) 0.44975(11) 0.0497(4) Uani 1 1 d . . . . .
H18 H 0.113118 0.797954 0.432447 0.060 Uiso 1 1 calc R U . . .
C10 C 0.22965(11) 0.41575(17) 0.78119(9) 0.0517(4) Uani 1 1 d . . . . .
H10 H 0.219754 0.425170 0.830389 0.062 Uiso 1 1 calc R U . . .
C22 C 0.22751(12) 0.51582(15) 0.29693(9) 0.0500(4) Uani 1 1 d . . . . .
H22 H 0.182306 0.561568 0.279291 0.060 Uiso 1 1 calc R U . . .
C25 C 0.35870(13) 0.38362(13) 0.34718(10) 0.0497(4) Uani 1 1 d . . . . .
H25 H 0.404545 0.338453 0.363624 0.060 Uiso 1 1 calc R U . . .
C27 C 0.49990(10) 0.37903(13) 0.64953(10) 0.0456(4) Uani 1 1 d . U . . .
H27A H 0.443820 0.393889 0.656509 0.055 Uiso 1 1 calc R U . . .
H27B H 0.519781 0.442092 0.625213 0.055 Uiso 1 1 calc R U . . .
C23 C 0.25299(14) 0.44652(17) 0.24746(10) 0.0591(5) Uani 1 1 d . U . . .
H23 H 0.225221 0.443916 0.196585 0.071 Uiso 1 1 calc R U . . .
C24 C 0.31949(15) 0.38049(16) 0.27242(11) 0.0607(5) Uani 1 1 d . U . . .
H24 H 0.338223 0.333216 0.238491 0.073 Uiso 1 1 calc R U . . .
C38 C 0.09924(14) 0.05924(15) 0.59113(12) 0.0591(5) Uani 1 1 d . . . . .
H38A H 0.150091 0.016518 0.598220 0.071 Uiso 1 1 calc R U . . .
H38B H 0.070638 0.052843 0.538177 0.071 Uiso 1 1 calc R U . . .
C31 C 0.54669(12) 0.20340(17) 0.43273(15) 0.0673(6) Uani 1 1 d . U . . .
H31A H 0.593402 0.167885 0.465751 0.081 Uiso 1 1 calc R U . . .
H31B H 0.554699 0.282309 0.436000 0.081 Uiso 1 1 calc R U . . .
C39 C 0.09100(12) 0.43711(16) 0.45444(12) 0.0572(5) Uani 1 1 d . . . . .
H39A H 0.148323 0.446179 0.449209 0.069 Uiso 1 1 calc R U . . .
H39B H 0.075940 0.498598 0.483470 0.069 Uiso 1 1 calc R U . . .
C28 C 0.55494(13) 0.35539(17) 0.72300(11) 0.0603(5) Uani 1 1 d . U . . .
H28A H 0.522973 0.332689 0.760560 0.072 Uiso 1 1 calc R U . . .
H28B H 0.587295 0.419798 0.742115 0.072 Uiso 1 1 calc R U . . .
C34 C 0.43436(13) 0.08740(18) 0.40558(13) 0.0649(6) Uani 1 1 d D U . . .
H34A H 0.381148 0.110596 0.375636 0.078 Uiso 0.795(12) 1 calc R U P A 1
H34B H 0.425287 0.024318 0.436100 0.078 Uiso 0.795(12) 1 calc R U P A 1
H34C H 0.374146 0.092230 0.395324 0.078 Uiso 0.205(12) 1 calc R U P A 2
H34D H 0.451377 0.016220 0.427695 0.078 Uiso 0.205(12) 1 calc R U P A 2
C37 C 0.04585(14) 0.02021(17) 0.64267(14) 0.0687(6) Uani 1 1 d D U . . .
H37A H 0.056206 -0.056586 0.655572 0.082 Uiso 0.881(13) 1 calc R U P B 1
H37B H -0.012540 0.029899 0.619948 0.082 Uiso 0.881(13) 1 calc R U P B 1
H37C H 0.071550 -0.041691 0.672584 0.082 Uiso 0.119(13) 1 calc R U P B 2
H37D H -0.007743 -0.002860 0.613426 0.082 Uiso 0.119(13) 1 calc R U P B 2
C30 C 0.58369(13) 0.2433(2) 0.62468(16) 0.0503(8) Uani 0.828(8) 1 d D U P C 1
H30A H 0.619588 0.281126 0.596004 0.060 Uiso 0.828(8) 1 calc R U P C 1
H30B H 0.585528 0.165197 0.614578 0.060 Uiso 0.828(8) 1 calc R U P C 1
C42 C 0.0247(2) 0.2672(3) 0.4414(2) 0.0489(8) Uani 0.788(13) 1 d D U P D 1
H42A H -0.011308 0.228272 0.469396 0.059 Uiso 0.788(13) 1 calc R U P D 1
H42B H 0.054807 0.214144 0.416853 0.059 Uiso 0.788(13) 1 calc R U P D 1
C29 C 0.60972(14) 0.26593(19) 0.70767(12) 0.0676(6) Uani 1 1 d D U . . .
H29A H 0.602641 0.201267 0.737476 0.081 Uiso 0.828(8) 1 calc R U P C 1
H29B H 0.667560 0.288425 0.720107 0.081 Uiso 0.828(8) 1 calc R U P C 1
H29C H 0.655852 0.293207 0.686461 0.081 Uiso 0.172(8) 1 calc R U P C 2
H29D H 0.630861 0.223046 0.753241 0.081 Uiso 0.172(8) 1 calc R U P C 2
C41 C -0.0239(2) 0.3425(3) 0.3844(3) 0.0572(10) Uani 0.788(13) 1 d D U P D 1
H41A H -0.072432 0.370265 0.401718 0.069 Uiso 0.788(13) 1 calc R U P D 1
H41B H -0.041663 0.306338 0.335401 0.069 Uiso 0.788(13) 1 calc R U P D 1
C36 C 0.0711(3) 0.0914(3) 0.7108(2) 0.0673(10) Uani 0.881(13) 1 d D U P B 1
H36A H 0.027005 0.097841 0.739571 0.081 Uiso 0.881(13) 1 calc R U P B 1
H36B H 0.120927 0.063888 0.744238 0.081 Uiso 0.881(13) 1 calc R U P B 1
C35 C 0.08679(16) 0.1973(2) 0.67572(14) 0.0750(7) Uani 1 1 d D U . . .
H35A H 0.035807 0.239473 0.662229 0.090 Uiso 0.881(13) 1 calc R U P B 1
H35B H 0.127354 0.240236 0.710785 0.090 Uiso 0.881(13) 1 calc R U P B 1
H35C H 0.055356 0.265174 0.667078 0.090 Uiso 0.119(13) 1 calc R U P B 2
H35D H 0.132920 0.208542 0.718409 0.090 Uiso 0.119(13) 1 calc R U P B 2
C33 C 0.4919(2) 0.0585(3) 0.3545(2) 0.0609(10) Uani 0.795(12) 1 d D U P A 1
H33A H 0.462081 0.038288 0.303840 0.073 Uiso 0.795(12) 1 calc R U P A 1
H33B H 0.529079 -0.000684 0.375539 0.073 Uiso 0.795(12) 1 calc R U P A 1
C32 C 0.53807(17) 0.1653(3) 0.35338(17) 0.0903(8) Uani 1 1 d D U . . .
H32A H 0.591940 0.153849 0.340105 0.108 Uiso 0.795(12) 1 calc R U P A 1
H32B H 0.506331 0.217029 0.317649 0.108 Uiso 0.795(12) 1 calc R U P A 1
H32C H 0.536299 0.227712 0.319268 0.108 Uiso 0.205(12) 1 calc R U P A 2
H32D H 0.585240 0.119837 0.348484 0.108 Uiso 0.205(12) 1 calc R U P A 2
C40 C 0.03630(17) 0.4319(2) 0.37942(14) 0.0862(8) Uani 1 1 d D U . . .
H40A H 0.067848 0.415620 0.340213 0.103 Uiso 0.788(13) 1 calc R U P D 1
H40B H 0.007549 0.501157 0.367180 0.103 Uiso 0.788(13) 1 calc R U P D 1
H40C H -0.005322 0.489461 0.373768 0.103 Uiso 0.212(13) 1 calc R U P D 2
H40D H 0.067756 0.439287 0.339074 0.103 Uiso 0.212(13) 1 calc R U P D 2
Li2 Li 0.17372(15) 0.2769(2) 0.56091(15) 0.0392(5) Uani 1 1 d . . . . .
Li1 Li 0.41810(15) 0.2585(2) 0.51803(16) 0.0398(5) Uani 1 1 d . . . . .
H13 H 0.4297(12) 0.4281(15) 0.4874(10) 0.045(5) Uiso 1 1 d . . . . .
C36A C 0.0355(14) 0.1128(14) 0.6934(12) 0.047(5) Uani 0.119(13) 1 d D U P B 2
H36C H -0.022107 0.136560 0.684167 0.057 Uiso 0.119(13) 1 calc R U P B 2
H36D H 0.052162 0.091534 0.746676 0.057 Uiso 0.119(13) 1 calc R U P B 2
C30A C 0.5529(10) 0.2058(9) 0.6535(8) 0.064(4) Uani 0.172(8) 1 d D U P C 2
H30C H 0.518889 0.159354 0.679038 0.077 Uiso 0.172(8) 1 calc R U P C 2
H30D H 0.582440 0.159441 0.623575 0.077 Uiso 0.172(8) 1 calc R U P C 2
C33A C 0.4681(9) 0.1077(16) 0.3350(8) 0.076(5) Uani 0.205(12) 1 d D U P A 2
H33C H 0.478986 0.038363 0.312157 0.091 Uiso 0.205(12) 1 calc R U P A 2
H33D H 0.427683 0.148064 0.297967 0.091 Uiso 0.205(12) 1 calc R U P A 2
C41A C -0.0008(14) 0.3285(13) 0.3771(9) 0.078(5) Uani 0.212(13) 1 d D U P D 2
H41C H 0.027820 0.276163 0.350479 0.094 Uiso 0.212(13) 1 calc R U P D 2
H41D H -0.058766 0.331869 0.351712 0.094 Uiso 0.212(13) 1 calc R U P D 2
C42A C 0.0072(8) 0.2981(15) 0.4574(8) 0.060(3) Uani 0.212(13) 1 d D U P D 2
H42C H -0.036968 0.330665 0.478826 0.073 Uiso 0.212(13) 1 calc R U P D 2
H42D H 0.005419 0.218986 0.463047 0.073 Uiso 0.212(13) 1 calc R U P D 2


_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 C1 1.9553(13) . ?
Ni1 C14 1.9755(13) . ?
Ni1 C7 1.9517(13) . ?
Ni1 C13 1.9829(13) . ?
Ni1 Li2 2.605(2) . ?
Ni1 Li1 2.515(3) . ?
O4 C39 1.433(2) . ?
O4 C42 1.466(3) . ?
O4 Li2 1.945(3) . ?
O4 C42A 1.362(11) . ?
O2 C31 1.439(2) . ?
O2 C34 1.436(2) . ?
O2 Li1 1.926(3) . ?
O1 C27 1.448(2) . ?
O1 C30 1.435(2) . ?
O1 Li1 1.914(3) . ?
O1 C30A 1.463(10) . ?
O3 C38 1.440(2) . ?
O3 C35 1.425(2) . ?
O3 Li2 1.951(3) . ?
C1 C6 1.4207(18) . ?
C1 C2 1.4164(18) . ?
C1 Li2 2.330(3) . ?
C1 Li1 2.249(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.4487(19) . ?
C14 C13 1.4536(19) . ?
C7 C12 1.4079(19) . ?
C7 C8 1.412(2) . ?
C7 Li2 2.256(3) . ?
C15 C20 1.4195(19) . ?
C15 C16 1.410(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(2) . ?
C2 Li1 2.586(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(2) . ?
C13 C26 1.460(2) . ?
C13 Li1 2.546(3) . ?
C13 H13 0.978(19) . ?
C20 C21 1.476(2) . ?
C20 C19 1.405(2) . ?
C26 C21 1.411(2) . ?
C26 C25 1.402(2) . ?
C21 C22 1.405(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(2) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(3) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.494(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.500(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.499(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.486(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.503(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C33 1.510(3) . ?
C34 C33A 1.525(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C36 1.514(4) . ?
C37 C36A 1.508(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.512(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.509(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30A 1.436(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.516(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.509(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36A 1.434(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.538(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33A 1.357(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41A 1.424(14) . ?
Li1 H13 2.199(18) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.489(15) . ?
C42A H42C 0.9900 . ?
C42A H42D 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
C1 Ni1 C14 151.14(5) . . ?
C1 Ni1 C13 108.53(5) . . ?
C1 Ni1 Li2 59.44(7) . . ?
C1 Ni1 Li1 58.83(7) . . ?
C14 Ni1 C13 43.09(5) . . ?
C14 Ni1 Li2 141.30(7) . . ?
C14 Ni1 Li1 103.19(7) . . ?
C7 Ni1 C1 106.06(5) . . ?
C7 Ni1 C14 102.79(5) . . ?
C7 Ni1 C13 144.69(6) . . ?
C7 Ni1 Li2 57.24(7) . . ?
C7 Ni1 Li1 127.75(8) . . ?
C13 Ni1 Li2 152.52(7) . . ?
C13 Ni1 Li1 67.76(8) . . ?
Li1 Ni1 Li2 115.22(9) . . ?
C39 O4 C42 109.99(17) . . ?
C39 O4 Li2 119.30(12) . . ?
C42 O4 Li2 120.20(18) . . ?
C42A O4 C39 106.0(7) . . ?
C42A O4 Li2 133.6(7) . . ?
C31 O2 Li1 123.64(13) . . ?
C34 O2 C31 109.15(14) . . ?
C34 O2 Li1 125.76(13) . . ?
C27 O1 Li1 120.08(12) . . ?
C27 O1 C30A 106.0(5) . . ?
C30 O1 C27 105.55(13) . . ?
C30 O1 Li1 131.20(14) . . ?
C30A O1 Li1 129.7(5) . . ?
C38 O3 Li2 129.54(14) . . ?
C35 O3 C38 109.68(14) . . ?
C35 O3 Li2 120.78(14) . . ?
Ni1 C1 Li2 74.28(8) . . ?
Ni1 C1 Li1 73.11(8) . . ?
C6 C1 Ni1 118.06(10) . . ?
C6 C1 Li2 95.89(11) . . ?
C6 C1 Li1 117.25(11) . . ?
C2 C1 Ni1 128.71(10) . . ?
C2 C1 C6 113.14(12) . . ?
C2 C1 Li2 98.31(11) . . ?
C2 C1 Li1 86.62(11) . . ?
Li1 C1 Li2 141.54(11) . . ?
Ni1 C14 H14 115.6 . . ?
C15 C14 Ni1 113.69(9) . . ?
C15 C14 H14 115.6 . . ?
C15 C14 C13 119.27(12) . . ?
C13 C14 Ni1 68.73(7) . . ?
C13 C14 H14 115.6 . . ?
Ni1 C7 Li2 76.09(8) . . ?
C12 C7 Ni1 127.60(10) . . ?
C12 C7 C8 113.64(13) . . ?
C12 C7 Li2 102.38(12) . . ?
C8 C7 Ni1 117.99(10) . . ?
C8 C7 Li2 101.37(12) . . ?
C20 C15 C14 121.39(12) . . ?
C16 C15 C14 120.69(12) . . ?
C16 C15 C20 117.91(13) . . ?
C1 C6 H6 118.2 . . ?
C5 C6 C1 123.53(13) . . ?
C5 C6 H6 118.2 . . ?
C1 C2 H2 118.2 . . ?
C1 C2 Li1 60.24(9) . . ?
C3 C2 C1 123.58(13) . . ?
C3 C2 H2 118.2 . . ?
C3 C2 Li1 128.33(11) . . ?
Li1 C2 H2 82.5 . . ?
C7 C12 H12 118.4 . . ?
C11 C12 C7 123.26(15) . . ?
C11 C12 H12 118.4 . . ?
Ni1 C13 Li1 66.12(7) . . ?
Ni1 C13 H13 116.2(11) . . ?
C14 C13 Ni1 68.19(7) . . ?
C14 C13 C26 118.79(12) . . ?
C14 C13 Li1 121.81(11) . . ?
C14 C13 H13 118.2(11) . . ?
C26 C13 Ni1 112.61(9) . . ?
C26 C13 Li1 110.89(11) . . ?
C26 C13 H13 114.5(11) . . ?
Li1 C13 H13 58.5(11) . . ?
C15 C20 C21 119.34(13) . . ?
C19 C20 C15 118.43(14) . . ?
C19 C20 C21 122.22(14) . . ?
C21 C26 C13 121.45(13) . . ?
C25 C26 C13 120.41(15) . . ?
C25 C26 C21 118.13(15) . . ?
C26 C21 C20 119.43(13) . . ?
C22 C21 C20 121.75(15) . . ?
C22 C21 C26 118.79(15) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.65(14) . . ?
C4 C5 H5 119.7 . . ?
C7 C8 H8 118.2 . . ?
C9 C8 C7 123.63(15) . . ?
C9 C8 H8 118.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.44(14) . . ?
C4 C3 H3 119.8 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.14(15) . . ?
C17 C16 H16 118.9 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.64(14) . . ?
C3 C4 H4 120.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.83(15) . . ?
C18 C17 H17 120.1 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.20(16) . . ?
C10 C11 H11 119.9 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 122.04(15) . . ?
C18 C19 H19 119.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.10(16) . . ?
C10 C9 H9 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.61(15) . . ?
C19 C18 H18 120.2 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.13(14) . . ?
C9 C10 H10 120.4 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.03(19) . . ?
C23 C22 H22 119.0 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.78(19) . . ?
C24 C25 H25 119.1 . . ?
O1 C27 H27A 110.7 . . ?
O1 C27 H27B 110.7 . . ?
O1 C27 C28 105.25(14) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.41(17) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.78(17) . . ?
C23 C24 H24 120.1 . . ?
O3 C38 H38A 110.5 . . ?
O3 C38 H38B 110.5 . . ?
O3 C38 C37 106.24(16) . . ?
H38A C38 H38B 108.7 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
O2 C31 H31A 110.9 . . ?
O2 C31 H31B 110.9 . . ?
O2 C31 C32 104.39(18) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
O4 C39 H39A 110.4 . . ?
O4 C39 H39B 110.4 . . ?
O4 C39 C40 106.73(16) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C27 C28 C29 105.65(16) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
O2 C34 H34A 110.2 . . ?
O2 C34 H34B 110.2 . . ?
O2 C34 H34C 111.5 . . ?
O2 C34 H34D 111.5 . . ?
O2 C34 C33 107.46(17) . . ?
O2 C34 C33A 101.5(5) . . ?
H34A C34 H34B 108.5 . . ?
H34C C34 H34D 109.3 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
C33A C34 H34C 111.5 . . ?
C33A C34 H34D 111.5 . . ?
C38 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C38 C37 H37C 110.3 . . ?
C38 C37 H37D 110.3 . . ?
C38 C37 C36 102.69(19) . . ?
C38 C37 C36A 107.0(5) . . ?
H37A C37 H37B 109.1 . . ?
H37C C37 H37D 108.6 . . ?
C36 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
C36A C37 H37C 110.3 . . ?
C36A C37 H37D 110.3 . . ?
O1 C30 H30A 110.7 . . ?
O1 C30 H30B 110.7 . . ?
O1 C30 C29 104.99(18) . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
O4 C42 H42A 110.9 . . ?
O4 C42 H42B 110.9 . . ?
O4 C42 C41 104.5(3) . . ?
H42A C42 H42B 108.9 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C28 C29 C30 104.96(16) . . ?
C28 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
C28 C29 H29C 111.8 . . ?
C28 C29 H29D 111.8 . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
H29C C29 H29D 109.6 . . ?
C30A C29 C28 99.6(5) . . ?
C30A C29 H29C 111.8 . . ?
C30A C29 H29D 111.8 . . ?
C42 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
C42 C41 C40 102.8(3) . . ?
H41A C41 H41B 109.1 . . ?
C40 C41 H41A 111.2 . . ?
C40 C41 H41B 111.2 . . ?
C37 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.2 . . ?
C35 C36 C37 101.9(2) . . ?
C35 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
O3 C35 C36 105.6(2) . . ?
O3 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
O3 C35 H35C 109.6 . . ?
O3 C35 H35D 109.6 . . ?
O3 C35 C36A 110.2(6) . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
H35C C35 H35D 108.1 . . ?
C36A C35 H35C 109.6 . . ?
C36A C35 H35D 109.6 . . ?
C34 C33 H33A 111.6 . . ?
C34 C33 H33B 111.6 . . ?
C34 C33 C32 100.8(2) . . ?
H33A C33 H33B 109.4 . . ?
C32 C33 H33A 111.6 . . ?
C32 C33 H33B 111.6 . . ?
C31 C32 C33 102.2(2) . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C31 C32 H32C 110.0 . . ?
C31 C32 H32D 110.0 . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
H32C C32 H32D 108.4 . . ?
C33A C32 C31 108.4(5) . . ?
C33A C32 H32C 110.0 . . ?
C33A C32 H32D 110.0 . . ?
C39 C40 C41 105.8(2) . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
C39 C40 H40C 110.8 . . ?
C39 C40 H40D 110.8 . . ?
C41 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
H40C C40 H40D 108.9 . . ?
C41A C40 C39 104.6(8) . . ?
C41A C40 H40C 110.8 . . ?
C41A C40 H40D 110.8 . . ?
O4 Li2 Ni1 107.95(11) . . ?
O4 Li2 O3 99.55(12) . . ?
O4 Li2 C1 114.84(13) . . ?
O4 Li2 C7 118.69(14) . . ?
O3 Li2 Ni1 152.49(14) . . ?
O3 Li2 C1 121.26(14) . . ?
O3 Li2 C7 118.18(13) . . ?
C1 Li2 Ni1 46.27(5) . . ?
C7 Li2 Ni1 46.67(6) . . ?
C7 Li2 C1 85.76(9) . . ?
Ni1 Li1 C2 73.37(7) . . ?
Ni1 Li1 C13 46.13(6) . . ?
Ni1 Li1 H13 65.7(5) . . ?
O2 Li1 Ni1 152.16(14) . . ?
O2 Li1 C1 115.61(13) . . ?
O2 Li1 C2 103.64(11) . . ?
O2 Li1 C13 118.99(14) . . ?
O2 Li1 H13 107.2(5) . . ?
O1 Li1 Ni1 102.68(11) . . ?
O1 Li1 O2 103.97(13) . . ?
O1 Li1 C1 130.82(15) . . ?
O1 Li1 C2 111.87(14) . . ?
O1 Li1 C13 102.49(12) . . ?
O1 Li1 H13 88.2(5) . . ?
C1 Li1 Ni1 48.06(6) . . ?
C1 Li1 C2 33.14(6) . . ?
C1 Li1 C13 83.37(9) . . ?
C1 Li1 H13 105.6(5) . . ?
C2 Li1 H13 137.5(5) . . ?
C13 Li1 C2 115.46(10) . . ?
C13 Li1 H13 22.3(5) . . ?
C37 C36A H36C 110.6 . . ?
C37 C36A H36D 110.6 . . ?
C35 C36A C37 105.9(9) . . ?
C35 C36A H36C 110.6 . . ?
C35 C36A H36D 110.6 . . ?
H36C C36A H36D 108.7 . . ?
O1 C30A H30C 110.2 . . ?
O1 C30A H30D 110.2 . . ?
C29 C30A O1 107.6(8) . . ?
C29 C30A H30C 110.2 . . ?
C29 C30A H30D 110.2 . . ?
H30C C30A H30D 108.5 . . ?
C34 C33A H33C 109.9 . . ?
C34 C33A H33D 109.9 . . ?
C32 C33A C34 109.1(8) . . ?
C32 C33A H33C 109.9 . . ?
C32 C33A H33D 109.9 . . ?
H33C C33A H33D 108.3 . . ?
C40 C41A H41C 110.9 . . ?
C40 C41A H41D 110.9 . . ?
C40 C41A C42A 104.3(11) . . ?
H41C C41A H41D 108.9 . . ?
C42A C41A H41C 110.9 . . ?
C42A C41A H41D 110.9 . . ?
O4 C42A C41A 104.6(12) . . ?
O4 C42A H42C 110.8 . . ?
O4 C42A H42D 110.8 . . ?
C41A C42A H42C 110.8 . . ?
C41A C42A H42D 110.8 . . ?
H42C C42A H42D 108.9 . . ?

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 C6 C5 -175.55(12) . . . . ?
Ni1 C1 C2 C3 176.30(11) . . . . ?
Ni1 C1 C2 Li1 -65.15(11) . . . . ?
Ni1 C14 C15 C20 -72.99(14) . . . . ?
Ni1 C14 C15 C16 106.56(12) . . . . ?
Ni1 C14 C13 C26 104.63(12) . . . . ?
Ni1 C14 C13 Li1 -40.42(10) . . . . ?
Ni1 C7 C12 C11 -167.84(12) . . . . ?
Ni1 C7 C8 C9 168.67(14) . . . . ?
Ni1 C13 C26 C21 72.80(14) . . . . ?
Ni1 C13 C26 C25 -106.21(14) . . . . ?
O4 C39 C40 C41 17.5(3) . . . . ?
O4 C39 C40 C41A -1.1(10) . . . . ?
O4 C42 C41 C40 30.9(5) . . . . ?
O2 C31 C32 C33 -37.6(3) . . . . ?
O2 C31 C32 C33A -6.8(11) . . . . ?
O2 C34 C33 C32 -25.4(3) . . . . ?
O2 C34 C33A C32 23.1(15) . . . . ?
O1 C27 C28 C29 21.0(2) . . . . ?
O1 C30 C29 C28 -22.4(3) . . . . ?
O3 C38 C37 C36 -27.5(3) . . . . ?
O3 C38 C37 C36A -1.2(12) . . . . ?
O3 C35 C36A C37 9.4(19) . . . . ?
C1 C6 C5 C4 -1.4(2) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C14 C15 C20 C21 -3.36(18) . . . . ?
C14 C15 C20 C19 177.42(13) . . . . ?
C14 C15 C16 C17 -177.74(13) . . . . ?
C14 C13 C26 C21 -3.87(19) . . . . ?
C14 C13 C26 C25 177.11(13) . . . . ?
C7 C12 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C15 C14 C13 Ni1 -106.02(11) . . . . ?
C15 C14 C13 C26 -1.40(18) . . . . ?
C15 C14 C13 Li1 -146.44(12) . . . . ?
C15 C20 C21 C26 -1.91(18) . . . . ?
C15 C20 C21 C22 179.99(13) . . . . ?
C15 C20 C19 C18 1.1(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C6 C1 C2 C3 -0.28(19) . . . . ?
C6 C1 C2 Li1 118.27(13) . . . . ?
C6 C5 C4 C3 0.0(2) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C12 C7 C8 C9 -2.1(2) . . . . ?
C12 C11 C10 C9 -0.8(3) . . . . ?
C13 C14 C15 C20 4.99(18) . . . . ?
C13 C14 C15 C16 -175.46(12) . . . . ?
C13 C26 C21 C20 5.53(19) . . . . ?
C13 C26 C21 C22 -176.31(13) . . . . ?
C13 C26 C25 C24 176.57(15) . . . . ?
C20 C15 C16 C17 1.8(2) . . . . ?
C20 C21 C22 C23 176.97(15) . . . . ?
C20 C19 C18 C17 0.4(2) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C26 C25 C24 C23 0.5(3) . . . . ?
C21 C20 C19 C18 -178.10(14) . . . . ?
C21 C26 C25 C24 -2.5(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C8 C7 C12 C11 1.8(2) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C16 C15 C20 C21 177.08(12) . . . . ?
C16 C15 C20 C19 -2.13(19) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C19 C20 C21 C26 177.27(13) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C25 C26 C21 C20 -175.43(13) . . . . ?
C25 C26 C21 C22 2.7(2) . . . . ?
C27 O1 C30 C29 36.3(2) . . . . ?
C27 O1 C30A C29 -27.5(13) . . . . ?
C27 C28 C29 C30 0.7(3) . . . . ?
C27 C28 C29 C30A -36.5(8) . . . . ?
C38 O3 C35 C36 16.6(3) . . . . ?
C38 O3 C35 C36A -10.6(13) . . . . ?
C38 C37 C36 C35 36.4(4) . . . . ?
C38 C37 C36A C35 -4.9(19) . . . . ?
C31 O2 C34 C33 2.6(3) . . . . ?
C31 O2 C34 C33A -27.5(9) . . . . ?
C31 C32 C33A C34 -10.2(16) . . . . ?
C39 O4 C42 C41 -21.4(5) . . . . ?
C39 O4 C42A C41A 35.8(19) . . . . ?
C39 C40 C41A C42A 22(2) . . . . ?
C28 C29 C30A O1 39.1(12) . . . . ?
C34 O2 C31 C32 22.3(2) . . . . ?
C34 C33 C32 C31 37.9(3) . . . . ?
C37 C36 C35 O3 -33.0(4) . . . . ?
C30 O1 C27 C28 -36.0(2) . . . . ?
C42 O4 C39 C40 2.5(3) . . . . ?
C42 C41 C40 C39 -29.8(5) . . . . ?
C35 O3 C38 C37 7.1(2) . . . . ?
C40 C41A C42A O4 -37(3) . . . . ?
Li2 O4 C39 C40 147.35(19) . . . . ?
Li2 O4 C42 C41 -165.9(3) . . . . ?
Li2 O4 C42A C41A -131.6(12) . . . . ?
Li2 O3 C38 C37 -173.14(17) . . . . ?
Li2 O3 C35 C36 -163.2(3) . . . . ?
Li2 O3 C35 C36A 169.6(12) . . . . ?
Li2 C1 C6 C5 -100.24(16) . . . . ?
Li2 C1 C2 C3 99.82(15) . . . . ?
Li2 C1 C2 Li1 -141.64(11) . . . . ?
Li2 C7 C12 C11 110.29(16) . . . . ?
Li2 C7 C8 C9 -111.16(17) . . . . ?
Li1 O2 C31 C32 -144.60(19) . . . . ?
Li1 O2 C34 C33 169.2(2) . . . . ?
Li1 O2 C34 C33A 139.1(9) . . . . ?
Li1 O1 C27 C28 161.99(16) . . . . ?
Li1 O1 C30 C29 -164.47(18) . . . . ?
Li1 O1 C30A C29 176.2(5) . . . . ?
Li1 C1 C6 C5 99.94(17) . . . . ?
Li1 C1 C2 C3 -118.55(15) . . . . ?
Li1 C2 C3 C4 -77.4(2) . . . . ?
Li1 C13 C26 C21 144.72(12) . . . . ?
Li1 C13 C26 C25 -34.30(17) . . . . ?
C30A O1 C27 C28 3.0(9) . . . . ?
C42A O4 C39 C40 -22.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.107
_oxdiff_exptl_absorpt_empirical_full_min 0.931
####################################################################### 
# 
# 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_23eh177_amb-1142
_database_code_depnum_ccdc_archive 'CCDC 2326094'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 Li Ni O2, C16 H31 Li O4'
_chemical_formula_sum            'C56 H69 Li2 Ni O6'
_chemical_formula_weight         910.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C224  H280  Li8  Ni4  O24  '
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      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                   17.8080(4)
_cell_length_b                   13.0662(2)
_cell_length_c                   22.5123(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.093(2)
_cell_angle_gamma                90
_cell_volume                     4887.25(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46578
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.5160
_cell_measurement_theta_min      2.3800
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.2228
-1 0 -1 0.1723
1 0 1 0.1370
1 0 0 0.1853
-1 0 0 0.1122
-1 -1 -1 0.1827
0 -1 -1 0.2046
1 -1 -1 0.2368
-1 1 1 0.2072
-1 -1 0 0.1679
1 1 0 0.2113
0 1 0 0.2079
0 -1 0 0.2430
-1 -1 1 0.2348
1 1 -1 0.1642
1 -1 0 0.2217
-1 1 -1 0.1718
1 -1 1 0.2319
-1 0 1 0.1642
1 0 -1 0.2832

_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.451
_exptl_crystal_size_min          0.298
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -0.0000 -0.9994 0.0337 -0.0009 -0.0022
-0.9988 -0.0002 -0.9996 0.0518 0.0071 0.0356
0.9988 0.0002 0.9996 -0.0518 -0.0071 -0.0356
0.9989 0.0002 0.0002 -0.0181 -0.0080 -0.0378
-0.9989 -0.0002 -0.0002 0.0181 0.0080 0.0378
-0.9984 -0.9998 -0.9993 0.0523 0.0601 0.0241
0.0005 -0.9996 -0.9992 0.0342 0.0522 -0.0137
0.9994 -0.9994 -0.9990 0.0161 0.0442 -0.0515
-0.9994 0.9994 0.9990 -0.0161 -0.0442 0.0515
-0.9986 -0.9997 0.0000 0.0187 0.0610 0.0263
0.9986 0.9997 -0.0000 -0.0187 -0.0610 -0.0263
-0.0003 0.9996 -0.0002 -0.0006 -0.0530 0.0115
0.0003 -0.9996 0.0002 0.0006 0.0530 -0.0115
-0.9987 -0.9997 0.9994 -0.0150 0.0619 0.0285
0.9987 0.9997 -0.9994 0.0150 -0.0619 -0.0285
0.9992 -0.9994 0.0004 -0.0175 0.0451 -0.0493
-0.9991 0.9993 -0.9998 0.0512 -0.0459 0.0471
0.9991 -0.9993 0.9998 -0.0512 0.0459 -0.0471
-0.9991 -0.0001 0.9992 -0.0156 0.0088 0.0400
0.9991 0.0001 -0.9992 0.0156 -0.0088 -0.0400

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            145032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -15.00   0.50    0.80    --  -13.54 127.00  36.00  114
  2  ω    -83.00 -24.00   0.50    0.80    --  -13.54 144.00-154.00  118
  3  ω     -8.00  90.00   0.50    0.80    --   13.07  57.00 -90.00  196
  4  ω    -16.00  83.00   0.50    0.80    --   13.07  77.00  30.00  198
  5  ω    -19.00  29.00   0.50    0.80    --  -13.54 -99.00-150.00   96
  6  ω    -87.00 -42.00   0.50    0.80    --  -13.54-178.00 120.00   90
  7  ω    -19.00  29.00   0.50    0.80    --  -13.54 -99.00-120.00   96
  8  ω    -87.00 -42.00   0.50    0.80    --  -13.54-178.00-180.00   90
  9  ω    -19.00  29.00   0.50    0.80    --  -13.54 -99.00  90.00   96
 10  ω    -94.00   7.00   0.50    0.80    --  -13.54 -38.00   0.00  202
 11  ω    -25.00  67.00   0.50    0.80    --  -13.54  19.00-180.00  184
 12  ω    -87.00 -57.00   0.50    0.80    --  -13.54-178.00 -30.00   60
 13  ω    -25.00  67.00   0.50    0.80    --  -13.54  19.00   0.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0181228000
_diffrn_orient_matrix_UB_12      -0.0005783000
_diffrn_orient_matrix_UB_13      -0.0336880000
_diffrn_orient_matrix_UB_21      -0.0079714000
_diffrn_orient_matrix_UB_22      -0.0530623000
_diffrn_orient_matrix_UB_23      0.0008609000
_diffrn_orient_matrix_UB_31      -0.0378222000
_diffrn_orient_matrix_UB_32      0.0114910000
_diffrn_orient_matrix_UB_33      0.0022171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11158
_reflns_number_total             14918
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         14918
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+1.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O4-C48 \\sim O4A-C48A
 with sigma of 0.02
 O4-C45A \\sim O4A-C45
 with sigma of 0.02
 C46A-C45A \\sim C46-C45
 with sigma of 0.02
 C34-C33 \\sim C34A-C33
 with sigma of 0.02
 C47-C46A \\sim C47A-C46
 with sigma of 0.02
 C35A-C34 \\sim C35-C34A
 with sigma of 0.02
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 O2-C40 \\sim O2-C40A
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37
 with sigma of 0.02
 C36-C35A \\sim C36A-C35
 with sigma of 0.02
 O1-C36 \\sim O1-C36A
 with sigma of 0.02
3. Rigid bond restraints
 O4, C48, C47, C46A, C45A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4A, C48A, C47A, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C33, C34A, C34, C35A, C35, C36, C36A
 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(C45) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C49A) \\sim Ueq, Uanis(C49B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C33) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C40A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(H50C)=Sof(H50D)=Sof(C49B)=Sof(H49C)=Sof(H49D)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C49A)=Sof(H49A)=Sof(H49B)=FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(O4A)=Sof(C48A)=
 Sof(H48C)=Sof(H48D)=Sof(C47A)=Sof(H47C)=Sof(H47D)=1-FVAR(2)
 Sof(O4)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C45A)=
 Sof(H45D)=Sof(H45C)=Sof(C46A)=Sof(H46C)=Sof(H46D)=FVAR(2)
 Sof(H37C)=Sof(H37D)=Sof(C40A)=Sof(H40D)=Sof(H40C)=Sof(C39A)=Sof(H39C)=
 Sof(H39D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(3)
 Sof(H37A)=Sof(H37B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(3)
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C34A)=
 Sof(H34C)=Sof(H34D)=1-FVAR(4)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C34)=Sof(H34B)=
 Sof(H34A)=FVAR(4)
 Sof(H33C)=Sof(H33D)=1-FVAR(5)
 Sof(H33A)=Sof(H33B)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C14(H14), C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C51(H51A,H51B), C50(H50A,H50B), C50(H50C,H50D), C37(H37A,
 H37B), C37(H37C,H37D), C33(H33A,H33B), C33(H33C,H33D), C53(H53A,H53B),
 C43(H43A,H43B), C55(H55A,H55B), C49A(H49A,H49B), C41(H41A,H41B), C54(H54A,
 H54B), C56(H56A,H56B), C40(H40A,H40B), C45(H45A,H45B), C42(H42A,H42B),
 C48(H48A,H48B), C38(H38A,H38B), C46(H46A,H46B), C36(H36A,H36B), C35(H35A,H35B),
  C47(H47A,H47B), C39(H39A,H39B), C49B(H49C,H49D), C45A(H45D,H45C), C46A(H46C,
 H46D), C48A(H48C,H48D), C47A(H47C,H47D), C40A(H40D,H40C), C39A(H39C,H39D),
 C38A(H38C,H38D), C36A(H36C,H36D), C35A(H35C,H35D), C34(H34B,H34A), C34A(H34C,
 H34D)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C18(H18), C2(H2), C32(H32), C19(H19), C12(H12), C27(H27),
 C26(H26), C8(H8), C3(H3), C4(H4), C11(H11), C5(H5), C10(H10), C28(H28),
 C31(H31), C30(H30), C9(H9), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni 0.70052(2) 0.62812(2) 0.11509(2) 0.03806(7) Uani 1 1 d . . . . .
O2 O 0.82681(7) 0.91963(10) 0.17451(6) 0.0525(3) Uani 1 1 d D . . . .
O6 O 0.69810(10) 0.33580(12) -0.17262(8) 0.0674(4) Uani 1 1 d . . . . .
O1 O 0.82431(9) 0.76823(13) 0.26810(6) 0.0701(4) Uani 1 1 d D U . . .
O3 O 0.62428(11) 0.29351(12) -0.07284(8) 0.0774(5) Uani 1 1 d . . . . .
O5 O 0.64562(10) 0.52448(12) -0.11037(7) 0.0716(4) Uani 1 1 d . . . . .
C21 C 0.75284(9) 0.45171(11) 0.21202(7) 0.0356(3) Uani 1 1 d . . . . .
C15 C 0.69993(10) 0.47236(13) 0.09419(8) 0.0420(3) Uani 1 1 d . . . . .
H15 H 0.702550 0.452303 0.052113 0.050 Uiso 1 1 calc R U . . .
C22 C 0.68581(9) 0.51097(11) 0.21380(7) 0.0367(3) Uani 1 1 d . . . . .
C20 C 0.81436(9) 0.41785(12) 0.26817(8) 0.0398(3) Uani 1 1 d . . . . .
C24 C 0.74299(11) 0.50180(12) 0.33197(8) 0.0436(4) Uani 1 1 d . . . . .
C1 C 0.80306(10) 0.66486(12) 0.10855(8) 0.0415(3) Uani 1 1 d . . . . .
C14 C 0.62613(10) 0.51009(13) 0.09541(8) 0.0432(3) Uani 1 1 d . . . . .
H14 H 0.576004 0.509045 0.056565 0.052 Uiso 1 1 calc R U . . .
C16 C 0.75805(9) 0.42730(11) 0.15132(7) 0.0378(3) Uani 1 1 d . . . . .
C13 C 0.62510(9) 0.54201(12) 0.15450(8) 0.0412(3) Uani 1 1 d . . . . .
H13 H 0.575183 0.575353 0.155817 0.049 Uiso 1 1 calc R U . . .
C25 C 0.81191(11) 0.44747(12) 0.32983(8) 0.0439(3) Uani 1 1 d . . . . .
O4 O 0.7932(2) 0.3899(2) -0.02842(16) 0.0623(8) Uani 0.682(7) 1 d D U P A 1
C7 C 0.65074(9) 0.76046(12) 0.11781(8) 0.0413(3) Uani 1 1 d . . . . .
C23 C 0.67915(10) 0.53208(11) 0.27430(8) 0.0409(3) Uani 1 1 d . . . . .
C17 C 0.82029(11) 0.36600(13) 0.14896(9) 0.0456(4) Uani 1 1 d . . . . .
H17 H 0.822245 0.347061 0.108804 0.055 Uiso 1 1 calc R U . . .
C6 C 0.87611(11) 0.62564(14) 0.15152(9) 0.0491(4) Uani 1 1 d . . . . .
H6 H 0.874319 0.581989 0.184729 0.059 Uiso 1 1 calc R U . . .
C18 C 0.88045(11) 0.33142(14) 0.20476(10) 0.0500(4) Uani 1 1 d . . . . .
H18 H 0.923082 0.290079 0.202239 0.060 Uiso 1 1 calc R U . . .
C2 C 0.81234(12) 0.72939(13) 0.06113(9) 0.0488(4) Uani 1 1 d . . . . .
H2 H 0.765631 0.759726 0.031033 0.059 Uiso 1 1 calc R U . . .
C32 C 0.61123(12) 0.58132(14) 0.28043(10) 0.0515(4) Uani 1 1 d . . . . .
H32 H 0.567724 0.601241 0.243228 0.062 Uiso 1 1 calc R U . . .
C19 C 0.87784(11) 0.35714(13) 0.26286(9) 0.0478(4) Uani 1 1 d . . . . .
H19 H 0.919293 0.333955 0.300424 0.057 Uiso 1 1 calc R U . . .
C12 C 0.62545(11) 0.79811(15) 0.16623(8) 0.0512(4) Uani 1 1 d . . . . .
H12 H 0.639058 0.760552 0.204808 0.061 Uiso 1 1 calc R U . . .
C27 C 0.87102(16) 0.45350(17) 0.44565(9) 0.0676(6) Uani 1 1 d . . . . .
H27 H 0.914906 0.438867 0.483824 0.081 Uiso 1 1 calc R U . . .
C26 C 0.87537(13) 0.42519(15) 0.38734(9) 0.0571(5) Uani 1 1 d . . . . .
H26 H 0.921736 0.390391 0.386320 0.069 Uiso 1 1 calc R U . . .
C8 C 0.62776(10) 0.82264(14) 0.06293(9) 0.0478(4) Uani 1 1 d . . . . .
H8 H 0.643420 0.801978 0.028616 0.057 Uiso 1 1 calc R U . . .
C29 C 0.73851(14) 0.52724(14) 0.39287(9) 0.0557(5) Uani 1 1 d . . . . .
C3 C 0.88682(14) 0.75050(15) 0.05653(10) 0.0594(5) Uani 1 1 d . . . . .
H3 H 0.889629 0.792724 0.023041 0.071 Uiso 1 1 calc R U . . .
C4 C 0.95599(14) 0.71070(18) 0.10003(12) 0.0663(6) Uani 1 1 d . . . . .
H4 H 1.006832 0.726241 0.097442 0.080 Uiso 1 1 calc R U . . .
C11 C 0.58132(14) 0.88813(17) 0.15984(10) 0.0649(6) Uani 1 1 d . . . . .
H11 H 0.565481 0.910360 0.193774 0.078 Uiso 1 1 calc R U . . .
C5 C 0.95082(13) 0.64758(17) 0.14780(11) 0.0625(5) Uani 1 1 d . . . . .
H5 H 0.998300 0.619193 0.178085 0.075 Uiso 1 1 calc R U . . .
C10 C 0.56029(13) 0.94554(16) 0.10452(11) 0.0652(5) Uani 1 1 d . . . . .
H10 H 0.530221 1.006950 0.100177 0.078 Uiso 1 1 calc R U . . .
C28 C 0.80457(16) 0.50202(17) 0.44878(9) 0.0674(6) Uani 1 1 d . . . . .
H28 H 0.802590 0.519202 0.489191 0.081 Uiso 1 1 calc R U . . .
C31 C 0.60733(15) 0.60088(16) 0.33996(12) 0.0636(6) Uani 1 1 d . . . . .
H31 H 0.560313 0.632139 0.342321 0.076 Uiso 1 1 calc R U . . .
C30 C 0.66870(16) 0.57669(16) 0.39501(11) 0.0655(6) Uani 1 1 d . . . . .
H30 H 0.664699 0.592994 0.434889 0.079 Uiso 1 1 calc R U . . .
C9 C 0.58373(11) 0.91201(16) 0.05618(10) 0.0562(5) Uani 1 1 d . . . . .
H9 H 0.569689 0.950296 0.017836 0.067 Uiso 1 1 calc R U . . .
C44 C 0.57214(13) 0.3074(2) -0.03814(11) 0.0680(6) Uani 1 1 d . . . . .
H44A H 0.516061 0.289741 -0.064841 0.082 Uiso 1 1 calc R U . . .
H44B H 0.573583 0.379397 -0.023990 0.082 Uiso 1 1 calc R U . . .
C51 C 0.53500(15) 0.62515(17) -0.17067(11) 0.0694(6) Uani 1 1 d . . . . .
H51A H 0.477907 0.604095 -0.189961 0.083 Uiso 1 1 calc R U . . .
H51B H 0.543992 0.685573 -0.193800 0.083 Uiso 1 1 calc R U . . .
C50 C 0.55780(15) 0.64814(19) -0.10008(12) 0.0691(6) Uani 1 1 d . . . . .
H50A H 0.552571 0.722039 -0.092649 0.083 Uiso 0.787(7) 1 calc R U P B 1
H50B H 0.524117 0.608684 -0.081539 0.083 Uiso 0.787(7) 1 calc R U P B 1
H50C H 0.590115 0.711699 -0.088762 0.083 Uiso 0.213(7) 1 calc R U P B 2
H50D H 0.508802 0.657308 -0.089580 0.083 Uiso 0.213(7) 1 calc R U P B 2
C37 C 0.80024(13) 0.99077(17) 0.12281(9) 0.0600(5) Uani 1 1 d D U . . .
H37A H 0.748901 1.022319 0.120963 0.072 Uiso 0.540(10) 1 calc R U P C 1
H37B H 0.790565 0.954233 0.082200 0.072 Uiso 0.540(10) 1 calc R U P C 1
H37C H 0.768354 1.047233 0.131230 0.072 Uiso 0.460(10) 1 calc R U P C 2
H37D H 0.768594 0.956866 0.082161 0.072 Uiso 0.460(10) 1 calc R U P C 2
C33 C 0.87820(17) 0.69268(16) 0.30290(10) 0.0705(6) Uani 1 1 d D U . . .
H33A H 0.932434 0.703070 0.301148 0.085 Uiso 0.51(7) 1 calc R U P D 1
H33B H 0.858843 0.623330 0.286904 0.085 Uiso 0.51(7) 1 calc R U P D 1
H33C H 0.923730 0.688355 0.287600 0.085 Uiso 0.49(7) 1 calc R U P D 2
H33D H 0.850500 0.625593 0.295121 0.085 Uiso 0.49(7) 1 calc R U P D 2
C53 C 0.64311(15) 0.26713(18) -0.21730(11) 0.0705(6) Uani 1 1 d . . . . .
H53A H 0.588675 0.273547 -0.215298 0.085 Uiso 1 1 calc R U . . .
H53B H 0.661394 0.195467 -0.207417 0.085 Uiso 1 1 calc R U . . .
C43 C 0.60318(17) 0.2364(2) 0.01864(12) 0.0842(8) Uani 1 1 d . . . . .
H43A H 0.631570 0.275330 0.058092 0.101 Uiso 1 1 calc R U . . .
H43B H 0.558451 0.197558 0.024235 0.101 Uiso 1 1 calc R U . . .
C55 C 0.71941(19) 0.3518(2) -0.26876(16) 0.0906(9) Uani 1 1 d . . . . .
H55A H 0.709381 0.422280 -0.285960 0.109 Uiso 1 1 calc R U . . .
H55B H 0.753430 0.315676 -0.288470 0.109 Uiso 1 1 calc R U . . .
C49A C 0.6449(2) 0.6141(2) -0.07277(12) 0.0558(9) Uani 0.787(7) 1 d . U P B 1
H49A H 0.681285 0.667792 -0.077920 0.067 Uiso 0.787(7) 1 calc R U P B 1
H49B H 0.661059 0.596612 -0.027069 0.067 Uiso 0.787(7) 1 calc R U P B 1
C41 C 0.6462(2) 0.1861(2) -0.06613(18) 0.0979(9) Uani 1 1 d . . . . .
H41A H 0.695629 0.173745 -0.075607 0.117 Uiso 1 1 calc R U . . .
H41B H 0.602172 0.142961 -0.094488 0.117 Uiso 1 1 calc R U . . .
C54 C 0.64149(18) 0.2959(2) -0.28178(12) 0.0861(8) Uani 1 1 d . . . . .
H54A H 0.594967 0.340718 -0.303874 0.103 Uiso 1 1 calc R U . . .
H54B H 0.638558 0.234345 -0.308168 0.103 Uiso 1 1 calc R U . . .
C56 C 0.76034(18) 0.3536(2) -0.19620(16) 0.0877(8) Uani 1 1 d . . . . .
H56A H 0.801907 0.299533 -0.181686 0.105 Uiso 1 1 calc R U . . .
H56B H 0.786024 0.420825 -0.181615 0.105 Uiso 1 1 calc R U . . .
C52 C 0.59020(18) 0.5389(3) -0.17179(12) 0.0962(10) Uani 1 1 d . . . . .
H52 H 0.587714 0.500516 -0.208298 0.115 Uiso 1 1 calc R U . . .
C40 C 0.9138(4) 0.9252(6) 0.1965(4) 0.073(2) Uani 0.540(10) 1 d D U P C 1
H40A H 0.936399 0.857846 0.191714 0.088 Uiso 0.540(10) 1 calc R U P C 1
H40B H 0.935924 0.944967 0.241944 0.088 Uiso 0.540(10) 1 calc R U P C 1
C45 C 0.8646(8) 0.4805(11) 0.0014(7) 0.087(4) Uani 0.318(7) 1 d D U P A 2
H45A H 0.833700 0.511904 0.025405 0.105 Uiso 0.318(7) 1 calc R U P A 2
H45B H 0.881503 0.536057 -0.021001 0.105 Uiso 0.318(7) 1 calc R U P A 2
C42 C 0.6603(2) 0.1654(3) 0.00300(19) 0.1113(12) Uani 1 1 d . . . . .
H42A H 0.716795 0.180407 0.030093 0.134 Uiso 1 1 calc R U . . .
H42B H 0.648397 0.093087 0.009343 0.134 Uiso 1 1 calc R U . . .
C48 C 0.8474(2) 0.3063(3) -0.01847(19) 0.0656(11) Uani 0.682(7) 1 d D U P A 1
H48A H 0.828956 0.249831 0.002273 0.079 Uiso 0.682(7) 1 calc R U P A 1
H48B H 0.846292 0.281141 -0.060272 0.079 Uiso 0.682(7) 1 calc R U P A 1
C38 C 0.8605(3) 1.0705(4) 0.1309(3) 0.0649(14) Uani 0.540(10) 1 d D U P C 1
H38A H 0.858552 1.123645 0.161625 0.078 Uiso 0.540(10) 1 calc R U P C 1
H38B H 0.855955 1.102823 0.089963 0.078 Uiso 0.540(10) 1 calc R U P C 1
C46 C 0.9362(5) 0.4318(8) 0.0462(4) 0.0522(19) Uani 0.318(7) 1 d D U P A 2
H46A H 0.927783 0.399275 0.083018 0.063 Uiso 0.318(7) 1 calc R U P A 2
H46B H 0.984583 0.476099 0.060103 0.063 Uiso 0.318(7) 1 calc R U P A 2
C36 C 0.7854(3) 0.7943(6) 0.3137(2) 0.0684(17) Uani 0.501(11) 1 d D U P E 1
H36A H 0.776419 0.869246 0.310902 0.082 Uiso 0.501(11) 1 calc R U P E 1
H36B H 0.731591 0.761851 0.298053 0.082 Uiso 0.501(11) 1 calc R U P E 1
C35 C 0.8584(5) 0.8077(5) 0.3737(3) 0.0818(19) Uani 0.501(11) 1 d D U P E 2
H35A H 0.821035 0.788981 0.395576 0.098 Uiso 0.501(11) 1 calc R U P E 2
H35B H 0.893997 0.862796 0.398665 0.098 Uiso 0.501(11) 1 calc R U P E 2
Li1 Li 0.78185(18) 0.7857(2) 0.17700(14) 0.0490(6) Uani 1 1 d . . . . .
C47 C 0.9249(4) 0.3311(6) 0.0183(4) 0.114(2) Uani 0.682(7) 1 d D U P A 1
H47A H 0.962272 0.315228 -0.004047 0.137 Uiso 0.682(7) 1 calc R U P A 1
H47B H 0.942478 0.293691 0.059300 0.137 Uiso 0.682(7) 1 calc R U P A 1
C39 C 0.9351(3) 1.0030(5) 0.1573(5) 0.090(2) Uani 0.540(10) 1 d D U P C 1
H39A H 0.947626 0.970184 0.122341 0.107 Uiso 0.540(10) 1 calc R U P C 1
H39B H 0.982193 1.043682 0.183635 0.107 Uiso 0.540(10) 1 calc R U P C 1
Li2 Li 0.6921(3) 0.3899(3) -0.09413(19) 0.0716(10) Uani 1 1 d . . . . .
C49B C 0.5981(7) 0.5735(8) -0.0699(4) 0.055(3) Uani 0.213(7) 1 d . U P B 2
H49C H 0.561820 0.521935 -0.062340 0.066 Uiso 0.213(7) 1 calc R U P B 2
H49D H 0.636453 0.596685 -0.028167 0.066 Uiso 0.213(7) 1 calc R U P B 2
O4A O 0.8134(4) 0.4119(7) -0.0448(5) 0.071(2) Uani 0.318(7) 1 d D U P A 2
C45A C 0.8387(4) 0.4815(5) -0.0021(4) 0.0834(18) Uani 0.682(7) 1 d D U P A 1
H45D H 0.819039 0.514018 0.029313 0.100 Uiso 0.682(7) 1 calc R U P A 1
H45C H 0.835049 0.531512 -0.036017 0.100 Uiso 0.682(7) 1 calc R U P A 1
C46A C 0.9212(5) 0.4442(7) 0.0286(6) 0.149(4) Uani 0.682(7) 1 d D U P A 1
H46C H 0.940093 0.458937 0.074771 0.179 Uiso 0.682(7) 1 calc R U P A 1
H46D H 0.957047 0.480328 0.010603 0.179 Uiso 0.682(7) 1 calc R U P A 1
C48A C 0.8718(5) 0.3455(8) -0.0530(5) 0.089(4) Uani 0.318(7) 1 d D U P A 2
H48C H 0.854024 0.273351 -0.055428 0.107 Uiso 0.318(7) 1 calc R U P A 2
H48D H 0.881836 0.362729 -0.092310 0.107 Uiso 0.318(7) 1 calc R U P A 2
C47A C 0.9323(6) 0.3597(9) -0.0058(5) 0.079(3) Uani 0.318(7) 1 d D U P A 2
H47C H 0.975141 0.380845 -0.021588 0.095 Uiso 0.318(7) 1 calc R U P A 2
H47D H 0.948331 0.291860 0.014415 0.095 Uiso 0.318(7) 1 calc R U P A 2
C40A C 0.9077(6) 0.9371(8) 0.2185(4) 0.074(3) Uani 0.460(10) 1 d D U P C 2
H40D H 0.942088 0.876799 0.220240 0.089 Uiso 0.460(10) 1 calc R U P C 2
H40C H 0.907842 0.950685 0.261786 0.089 Uiso 0.460(10) 1 calc R U P C 2
C39A C 0.9378(4) 1.0287(5) 0.1936(3) 0.074(2) Uani 0.460(10) 1 d D U P C 2
H39C H 0.995458 1.021155 0.199741 0.089 Uiso 0.460(10) 1 calc R U P C 2
H39D H 0.930425 1.092185 0.214824 0.089 Uiso 0.460(10) 1 calc R U P C 2
C38A C 0.8859(5) 1.0294(7) 0.1235(3) 0.069(2) Uani 0.460(10) 1 d D U P C 2
H38C H 0.907550 0.982457 0.099076 0.083 Uiso 0.460(10) 1 calc R U P C 2
H38D H 0.881915 1.099146 0.105416 0.083 Uiso 0.460(10) 1 calc R U P C 2
C36A C 0.8115(6) 0.8468(7) 0.3099(3) 0.094(3) Uani 0.499(11) 1 d D U P E 2
H36C H 0.753750 0.853042 0.303753 0.112 Uiso 0.499(11) 1 calc R U P E 2
H36D H 0.831828 0.914196 0.302401 0.112 Uiso 0.499(11) 1 calc R U P E 2
C35A C 0.8133(7) 0.7754(7) 0.3645(4) 0.108(3) Uani 0.499(11) 1 d D U P E 1
H35C H 0.773869 0.741312 0.379599 0.130 Uiso 0.499(11) 1 calc R U P E 1
H35D H 0.832780 0.838295 0.389908 0.130 Uiso 0.499(11) 1 calc R U P E 1
C34 C 0.8788(6) 0.7086(7) 0.3708(4) 0.083(2) Uani 0.501(11) 1 d D U P E 1
H34B H 0.871804 0.642534 0.389647 0.099 Uiso 0.501(11) 1 calc R U P E 1
H34A H 0.930304 0.739716 0.398290 0.099 Uiso 0.501(11) 1 calc R U P E 1
C34A C 0.9100(7) 0.7137(8) 0.3725(4) 0.091(3) Uani 0.499(11) 1 d D U P E 2
H34C H 0.968179 0.730351 0.388284 0.109 Uiso 0.499(11) 1 calc R U P E 2
H34D H 0.900407 0.655858 0.397170 0.109 Uiso 0.499(11) 1 calc R U P E 2


_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 C15 2.0880(16) . ?
Ni1 C1 1.9441(16) . ?
Ni1 C14 1.9766(16) . ?
Ni1 C13 2.1712(15) . ?
Ni1 C7 1.9542(17) . ?
Ni1 Li1 2.613(3) . ?
O2 C37 1.430(2) . ?
O2 C40 1.448(7) . ?
O2 Li1 1.934(3) . ?
O2 C40A 1.443(8) . ?
O6 C53 1.438(3) . ?
O6 C56 1.410(3) . ?
O6 Li2 1.941(4) . ?
O1 C33 1.403(3) . ?
O1 C36 1.470(5) . ?
O1 Li1 1.927(3) . ?
O1 C36A 1.465(6) . ?
O3 C44 1.424(3) . ?
O3 C41 1.450(3) . ?
O3 Li2 1.922(5) . ?
O5 C49A 1.447(3) . ?
O5 C52 1.393(3) . ?
O5 Li2 1.922(4) . ?
O5 C49B 1.584(9) . ?
C21 C22 1.435(2) . ?
C21 C20 1.413(2) . ?
C21 C16 1.438(2) . ?
C15 H15 1.0000 . ?
C15 C14 1.413(2) . ?
C15 C16 1.454(2) . ?
C22 C13 1.441(2) . ?
C22 C23 1.436(2) . ?
C20 C25 1.457(2) . ?
C20 C19 1.421(2) . ?
C24 C25 1.434(2) . ?
C24 C23 1.439(2) . ?
C24 C29 1.441(2) . ?
C1 C6 1.409(3) . ?
C1 C2 1.416(2) . ?
C1 Li1 2.330(3) . ?
C14 H14 1.0000 . ?
C14 C13 1.400(2) . ?
C16 C17 1.384(2) . ?
C13 H13 1.0000 . ?
C25 C26 1.409(3) . ?
O4 C48 1.422(5) . ?
O4 Li2 1.874(6) . ?
O4 C45A 1.446(6) . ?
C7 C12 1.409(3) . ?
C7 C8 1.411(2) . ?
C7 Li1 2.258(3) . ?
C23 C32 1.420(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(3) . ?
C19 H19 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.393(3) . ?
C12 Li1 2.712(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.393(3) . ?
C27 C28 1.366(3) . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C29 C28 1.418(3) . ?
C29 C30 1.417(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(3) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.370(3) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.362(3) . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.514(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.522(3) . ?
C51 C52 1.502(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C49A 1.515(4) . ?
C50 C49B 1.255(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.460(5) . ?
C37 C38A 1.601(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.538(9) . ?
C33 C34A 1.487(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.490(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.509(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.501(4) . ?
C55 C56 1.531(4) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.509(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C52 H52 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.481(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.457(11) . ?
C45 O4A 1.426(12) . ?
C45 C47A 2.027(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.368(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.524(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47A 1.485(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35A 1.098(8) . ?
C36 C34 2.034(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36A 1.469(8) . ?
C35 C34A 1.540(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46A 1.502(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Li2 O4A 2.062(9) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
O4A C48A 1.416(9) . ?
C45A H45D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A C46A 1.464(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C47A 1.225(11) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C40A H40D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A C39A 1.499(10) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C38A 1.515(8) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C34 1.423(12) . ?
C34 H34B 0.9900 . ?
C34 H34A 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 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
C15 Ni1 C13 68.49(6) . . ?
C15 Ni1 Li1 147.69(8) . . ?
C1 Ni1 C15 98.77(7) . . ?
C1 Ni1 C14 138.39(7) . . ?
C1 Ni1 C13 153.48(7) . . ?
C1 Ni1 C7 103.47(7) . . ?
C1 Ni1 Li1 59.36(8) . . ?
C14 Ni1 C15 40.57(7) . . ?
C14 Ni1 C13 39.11(6) . . ?
C14 Ni1 Li1 158.83(9) . . ?
C13 Ni1 Li1 119.73(8) . . ?
C7 Ni1 C15 154.68(7) . . ?
C7 Ni1 C14 114.99(7) . . ?
C7 Ni1 C13 95.24(6) . . ?
C7 Ni1 Li1 57.08(8) . . ?
C37 O2 C40 104.2(4) . . ?
C37 O2 Li1 126.33(14) . . ?
C37 O2 C40A 114.3(4) . . ?
C40 O2 Li1 116.0(3) . . ?
C40A O2 Li1 116.4(4) . . ?
C53 O6 Li2 128.1(2) . . ?
C56 O6 C53 105.64(18) . . ?
C56 O6 Li2 126.2(2) . . ?
C33 O1 C36 100.0(3) . . ?
C33 O1 Li1 127.25(16) . . ?
C33 O1 C36A 111.6(3) . . ?
C36 O1 Li1 127.8(2) . . ?
C36A O1 Li1 120.6(3) . . ?
C44 O3 C41 105.7(2) . . ?
C44 O3 Li2 130.21(19) . . ?
C41 O3 Li2 119.4(2) . . ?
C49A O5 Li2 136.27(18) . . ?
C52 O5 C49A 108.63(18) . . ?
C52 O5 Li2 114.5(2) . . ?
C52 O5 C49B 100.5(4) . . ?
C49B O5 Li2 122.9(4) . . ?
C22 C21 C16 119.00(14) . . ?
C20 C21 C22 121.92(14) . . ?
C20 C21 C16 119.08(14) . . ?
Ni1 C15 H15 118.1 . . ?
C14 C15 Ni1 65.48(9) . . ?
C14 C15 H15 118.1 . . ?
C14 C15 C16 119.67(14) . . ?
C16 C15 Ni1 104.54(10) . . ?
C16 C15 H15 118.1 . . ?
C21 C22 C13 118.69(14) . . ?
C21 C22 C23 118.91(14) . . ?
C23 C22 C13 122.29(14) . . ?
C21 C20 C25 119.32(14) . . ?
C21 C20 C19 118.93(15) . . ?
C19 C20 C25 121.74(15) . . ?
C25 C24 C23 120.91(14) . . ?
C25 C24 C29 119.18(17) . . ?
C23 C24 C29 119.91(17) . . ?
Ni1 C1 Li1 74.76(9) . . ?
C6 C1 Ni1 121.24(12) . . ?
C6 C1 C2 113.87(16) . . ?
C6 C1 Li1 97.00(13) . . ?
C2 C1 Ni1 124.88(14) . . ?
C2 C1 Li1 100.71(13) . . ?
Ni1 C14 H14 121.5 . . ?
C15 C14 Ni1 73.96(9) . . ?
C15 C14 H14 121.5 . . ?
C13 C14 Ni1 77.97(10) . . ?
C13 C14 C15 116.91(15) . . ?
C13 C14 H14 121.5 . . ?
C21 C16 C15 118.80(14) . . ?
C17 C16 C21 119.42(15) . . ?
C17 C16 C15 121.70(15) . . ?
Ni1 C13 H13 118.3 . . ?
C22 C13 Ni1 98.99(10) . . ?
C22 C13 H13 118.3 . . ?
C14 C13 Ni1 62.92(9) . . ?
C14 C13 C22 122.29(15) . . ?
C14 C13 H13 118.3 . . ?
C24 C25 C20 118.89(15) . . ?
C26 C25 C20 122.11(17) . . ?
C26 C25 C24 119.00(16) . . ?
C48 O4 Li2 121.9(3) . . ?
C48 O4 C45A 108.8(4) . . ?
C45A O4 Li2 124.1(4) . . ?
Ni1 C7 Li1 76.31(10) . . ?
C12 C7 Ni1 127.45(13) . . ?
C12 C7 C8 113.80(16) . . ?
C12 C7 Li1 92.47(13) . . ?
C8 C7 Ni1 118.29(13) . . ?
C8 C7 Li1 110.19(14) . . ?
C22 C23 C24 119.65(14) . . ?
C32 C23 C22 122.90(16) . . ?
C32 C23 C24 117.44(15) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.14(16) . . ?
C18 C17 H17 119.4 . . ?
C1 C6 H6 118.3 . . ?
C5 C6 C1 123.36(18) . . ?
C5 C6 H6 118.3 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.02(16) . . ?
C19 C18 H18 120.0 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.09(19) . . ?
C3 C2 H2 118.5 . . ?
C23 C32 H32 119.4 . . ?
C31 C32 C23 121.12(19) . . ?
C31 C32 H32 119.4 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.30(17) . . ?
C18 C19 H19 119.3 . . ?
C7 C12 H12 118.6 . . ?
C7 C12 Li1 56.26(11) . . ?
C11 C12 C7 122.72(18) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 Li1 125.65(17) . . ?
Li1 C12 H12 88.4 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.0(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.6 . . ?
C7 C8 H8 118.1 . . ?
C9 C8 C7 123.81(18) . . ?
C9 C8 H8 118.1 . . ?
C28 C29 C24 118.6(2) . . ?
C30 C29 C24 119.16(19) . . ?
C30 C29 C28 122.24(18) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.40(19) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.16(19) . . ?
C5 C4 H4 120.4 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.68(19) . . ?
C9 C10 H10 120.7 . . ?
C27 C28 C29 121.28(18) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C32 C31 H31 118.9 . . ?
C30 C31 C32 122.2(2) . . ?
C30 C31 H31 118.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.09(18) . . ?
C31 C30 H30 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.33(18) . . ?
C10 C9 H9 119.8 . . ?
O3 C44 H44A 110.6 . . ?
O3 C44 H44B 110.6 . . ?
O3 C44 C43 105.8(2) . . ?
H44A C44 H44B 108.7 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H51A C51 H51B 109.0 . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C52 C51 H51A 111.0 . . ?
C52 C51 H51B 111.0 . . ?
C52 C51 C50 103.61(19) . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C51 C50 H50C 110.3 . . ?
C51 C50 H50D 110.3 . . ?
H50A C50 H50B 109.2 . . ?
H50C C50 H50D 108.5 . . ?
C49A C50 C51 102.4(2) . . ?
C49A C50 H50A 111.3 . . ?
C49A C50 H50B 111.3 . . ?
C49B C50 C51 107.3(4) . . ?
C49B C50 H50C 110.3 . . ?
C49B C50 H50D 110.3 . . ?
O2 C37 H37A 109.6 . . ?
O2 C37 H37B 109.6 . . ?
O2 C37 H37C 111.9 . . ?
O2 C37 H37D 111.9 . . ?
O2 C37 C38 110.4(3) . . ?
O2 C37 C38A 99.3(3) . . ?
H37A C37 H37B 108.1 . . ?
H37C C37 H37D 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C38A C37 H37C 111.9 . . ?
C38A C37 H37D 111.9 . . ?
O1 C33 H33A 111.2 . . ?
O1 C33 H33B 111.2 . . ?
O1 C33 H33C 109.1 . . ?
O1 C33 H33D 109.1 . . ?
O1 C33 C34 102.6(4) . . ?
O1 C33 C34A 112.5(4) . . ?
H33A C33 H33B 109.2 . . ?
H33C C33 H33D 107.8 . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C34A C33 H33C 109.1 . . ?
C34A C33 H33D 109.1 . . ?
O6 C53 H53A 110.3 . . ?
O6 C53 H53B 110.3 . . ?
O6 C53 C54 107.1(2) . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C42 C43 C44 104.6(2) . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H55A C55 H55B 108.8 . . ?
C54 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
C54 C55 C56 105.5(2) . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
O5 C49A C50 102.9(2) . . ?
O5 C49A H49A 111.2 . . ?
O5 C49A H49B 111.2 . . ?
C50 C49A H49A 111.2 . . ?
C50 C49A H49B 111.2 . . ?
H49A C49A H49B 109.1 . . ?
O3 C41 H41A 111.2 . . ?
O3 C41 H41B 111.2 . . ?
O3 C41 C42 102.7(3) . . ?
H41A C41 H41B 109.1 . . ?
C42 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
C53 C54 C55 103.9(2) . . ?
C53 C54 H54A 111.0 . . ?
C53 C54 H54B 111.0 . . ?
C55 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
O6 C56 C55 105.2(2) . . ?
O6 C56 H56A 110.7 . . ?
O6 C56 H56B 110.7 . . ?
C55 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O5 C52 C51 108.6(2) . . ?
O5 C52 H52 125.7 . . ?
C51 C52 H52 125.7 . . ?
O2 C40 H40A 110.2 . . ?
O2 C40 H40B 110.2 . . ?
O2 C40 C39 107.6(5) . . ?
H40A C40 H40B 108.5 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C46 C45 C47A 47.0(6) . . ?
O4A C45 H45A 108.8 . . ?
O4A C45 H45B 108.8 . . ?
O4A C45 C46 113.7(10) . . ?
O4A C45 C47A 72.3(7) . . ?
C47A C45 H45A 146.1 . . ?
C47A C45 H45B 103.5 . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
C41 C42 C43 104.8(2) . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
O4 C48 H48A 109.0 . . ?
O4 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C47 C48 O4 113.1(4) . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C37 C38 H38A 112.2 . . ?
C37 C38 H38B 112.2 . . ?
C37 C38 C39 97.7(4) . . ?
H38A C38 H38B 109.8 . . ?
C39 C38 H38A 112.2 . . ?
C39 C38 H38B 112.2 . . ?
C45 C46 H46A 114.1 . . ?
C45 C46 H46B 114.1 . . ?
C45 C46 C47A 87.1(10) . . ?
H46A C46 H46B 111.3 . . ?
C47A C46 H46A 114.1 . . ?
C47A C46 H46B 114.1 . . ?
O1 C36 H36A 106.9 . . ?
O1 C36 H36B 106.9 . . ?
O1 C36 C34 80.2(4) . . ?
H36A C36 H36B 106.7 . . ?
C35A C36 O1 121.6(6) . . ?
C35A C36 H36A 106.9 . . ?
C35A C36 H36B 106.9 . . ?
C35A C36 C34 42.0(5) . . ?
C34 C36 H36A 131.4 . . ?
C34 C36 H36B 117.1 . . ?
H35A C35 H35B 107.8 . . ?
C36A C35 H35A 109.0 . . ?
C36A C35 H35B 109.0 . . ?
C36A C35 C34A 113.1(5) . . ?
C34A C35 H35A 109.0 . . ?
C34A C35 H35B 109.0 . . ?
Ni1 Li1 C12 69.22(8) . . ?
O2 Li1 Ni1 148.60(15) . . ?
O2 Li1 C1 115.26(16) . . ?
O2 Li1 C7 117.79(15) . . ?
O2 Li1 C12 111.46(14) . . ?
O1 Li1 Ni1 113.84(15) . . ?
O1 Li1 O2 97.47(14) . . ?
O1 Li1 C1 121.91(16) . . ?
O1 Li1 C7 122.49(17) . . ?
O1 Li1 C12 95.70(14) . . ?
C1 Li1 Ni1 45.88(7) . . ?
C1 Li1 C12 112.77(12) . . ?
C7 Li1 Ni1 46.61(7) . . ?
C7 Li1 C1 83.68(11) . . ?
C7 Li1 C12 31.27(7) . . ?
C48 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C48 C47 C46A 103.6(6) . . ?
H47A C47 H47B 109.0 . . ?
C46A C47 H47A 111.0 . . ?
C46A C47 H47B 111.0 . . ?
C40 C39 C38 104.8(5) . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O6 Li2 O4A 98.7(3) . . ?
O3 Li2 O6 103.5(2) . . ?
O3 Li2 O4A 126.0(4) . . ?
O5 Li2 O6 108.7(2) . . ?
O5 Li2 O3 112.4(2) . . ?
O5 Li2 O4A 105.7(3) . . ?
O4 Li2 O6 111.5(2) . . ?
O4 Li2 O3 108.3(2) . . ?
O4 Li2 O5 112.1(2) . . ?
O5 C49B H49C 109.9 . . ?
O5 C49B H49D 109.9 . . ?
C50 C49B O5 108.8(7) . . ?
C50 C49B H49C 109.9 . . ?
C50 C49B H49D 109.9 . . ?
H49C C49B H49D 108.3 . . ?
C45 O4A Li2 138.8(7) . . ?
C48A O4A C45 99.9(8) . . ?
C48A O4A Li2 121.3(6) . . ?
O4 C45A H45D 111.0 . . ?
O4 C45A H45C 111.0 . . ?
O4 C45A C46A 103.7(6) . . ?
H45D C45A H45C 109.0 . . ?
C46A C45A H45D 111.0 . . ?
C46A C45A H45C 111.0 . . ?
C47 C46A H46C 109.6 . . ?
C47 C46A H46D 109.6 . . ?
C45A C46A C47 110.3(6) . . ?
C45A C46A H46C 109.6 . . ?
C45A C46A H46D 109.6 . . ?
H46C C46A H46D 108.1 . . ?
O4A C48A H48C 110.8 . . ?
O4A C48A H48D 110.8 . . ?
H48C C48A H48D 108.9 . . ?
C47A C48A O4A 104.6(8) . . ?
C47A C48A H48C 110.8 . . ?
C47A C48A H48D 110.8 . . ?
C46 C47A H47C 106.4 . . ?
C46 C47A H47D 106.4 . . ?
C48A C47A C46 123.8(10) . . ?
C48A C47A H47C 106.4 . . ?
C48A C47A H47D 106.4 . . ?
H47C C47A H47D 106.4 . . ?
O2 C40A H40D 110.6 . . ?
O2 C40A H40C 110.6 . . ?
O2 C40A C39A 105.8(6) . . ?
H40D C40A H40C 108.7 . . ?
C39A C40A H40D 110.6 . . ?
C39A C40A H40C 110.6 . . ?
C40A C39A H39C 111.1 . . ?
C40A C39A H39D 111.1 . . ?
C40A C39A C38A 103.2(5) . . ?
H39C C39A H39D 109.1 . . ?
C38A C39A H39C 111.1 . . ?
C38A C39A H39D 111.1 . . ?
C37 C38A H38C 111.1 . . ?
C37 C38A H38D 111.1 . . ?
C39A C38A C37 103.3(5) . . ?
C39A C38A H38C 111.1 . . ?
C39A C38A H38D 111.1 . . ?
H38C C38A H38D 109.1 . . ?
O1 C36A C35 102.7(5) . . ?
O1 C36A H36C 111.2 . . ?
O1 C36A H36D 111.2 . . ?
C35 C36A H36C 111.2 . . ?
C35 C36A H36D 111.2 . . ?
H36C C36A H36D 109.1 . . ?
C36 C35A H35C 110.4 . . ?
C36 C35A H35D 110.4 . . ?
C36 C35A C34 106.8(7) . . ?
H35C C35A H35D 108.6 . . ?
C34 C35A H35C 110.4 . . ?
C34 C35A H35D 110.4 . . ?
C33 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35A C34 C33 105.8(6) . . ?
C35A C34 H34B 110.6 . . ?
C35A C34 H34A 110.6 . . ?
H34B C34 H34A 108.7 . . ?
C33 C34A C35 99.4(6) . . ?
C33 C34A H34C 111.9 . . ?
C33 C34A H34D 111.9 . . ?
C35 C34A H34C 111.9 . . ?
C35 C34A H34D 111.9 . . ?
H34C C34A H34D 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C15 C14 C13 -67.10(13) . . . . ?
Ni1 C15 C16 C21 49.19(15) . . . . ?
Ni1 C15 C16 C17 -127.52(14) . . . . ?
Ni1 C1 C6 C5 178.29(15) . . . . ?
Ni1 C1 C2 C3 -177.25(13) . . . . ?
Ni1 C14 C13 C22 -83.37(14) . . . . ?
Ni1 C7 C12 C11 -171.57(16) . . . . ?
Ni1 C7 C12 Li1 74.61(14) . . . . ?
Ni1 C7 C8 C9 172.16(15) . . . . ?
O2 C37 C38 C39 38.5(7) . . . . ?
O2 C37 C38A C39A -34.8(7) . . . . ?
O2 C40 C39 C38 21.8(8) . . . . ?
O2 C40A C39A C38A -23.3(9) . . . . ?
O6 C53 C54 C55 22.0(3) . . . . ?
O1 C33 C34 C35A 12.1(9) . . . . ?
O1 C33 C34A C35 6.3(10) . . . . ?
O1 C36 C35A C34 -11.0(18) . . . . ?
O3 C44 C43 C42 -14.2(3) . . . . ?
O3 C41 C42 C43 31.4(3) . . . . ?
C21 C22 C13 Ni1 -58.72(14) . . . . ?
C21 C22 C13 C14 4.8(2) . . . . ?
C21 C22 C23 C24 5.6(2) . . . . ?
C21 C22 C23 C32 -173.73(14) . . . . ?
C21 C20 C25 C24 6.1(2) . . . . ?
C21 C20 C25 C26 -173.40(15) . . . . ?
C21 C20 C19 C18 0.2(2) . . . . ?
C21 C16 C17 C18 -3.1(2) . . . . ?
C15 C14 C13 Ni1 64.85(13) . . . . ?
C15 C14 C13 C22 -18.5(2) . . . . ?
C15 C16 C17 C18 173.57(15) . . . . ?
C22 C21 C20 C25 -2.8(2) . . . . ?
C22 C21 C20 C19 178.32(14) . . . . ?
C22 C21 C16 C15 6.4(2) . . . . ?
C22 C21 C16 C17 -176.84(14) . . . . ?
C22 C23 C32 C31 -179.65(16) . . . . ?
C20 C21 C22 C13 -179.51(14) . . . . ?
C20 C21 C22 C23 -3.1(2) . . . . ?
C20 C21 C16 C15 -172.80(13) . . . . ?
C20 C21 C16 C17 4.0(2) . . . . ?
C20 C25 C26 C27 -179.32(17) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C24 C23 C32 C31 1.0(3) . . . . ?
C24 C29 C28 C27 -0.8(3) . . . . ?
C24 C29 C30 C31 -0.9(3) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C14 C15 C16 C21 -20.6(2) . . . . ?
C14 C15 C16 C17 162.71(15) . . . . ?
C16 C21 C22 C13 1.3(2) . . . . ?
C16 C21 C22 C23 177.75(13) . . . . ?
C16 C21 C20 C25 176.38(13) . . . . ?
C16 C21 C20 C19 -2.5(2) . . . . ?
C16 C15 C14 Ni1 93.31(14) . . . . ?
C16 C15 C14 C13 26.2(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C13 C22 C23 C24 -178.12(14) . . . . ?
C13 C22 C23 C32 2.5(2) . . . . ?
C25 C20 C19 C18 -178.69(16) . . . . ?
C25 C24 C23 C22 -2.3(2) . . . . ?
C25 C24 C23 C32 177.09(15) . . . . ?
C25 C24 C29 C28 3.1(2) . . . . ?
C25 C24 C29 C30 -177.08(16) . . . . ?
O4 C48 C47 C46A -4.9(9) . . . . ?
O4 C45A C46A C47 2.0(10) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C23 C22 C13 Ni1 125.00(13) . . . . ?
C23 C22 C13 C14 -171.44(14) . . . . ?
C23 C24 C25 C20 -3.6(2) . . . . ?
C23 C24 C25 C26 175.90(15) . . . . ?
C23 C24 C29 C28 -176.12(16) . . . . ?
C23 C24 C29 C30 3.7(2) . . . . ?
C23 C32 C31 C30 1.8(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C32 C31 C30 C29 -1.9(3) . . . . ?
C19 C20 C25 C24 -175.06(15) . . . . ?
C19 C20 C25 C26 5.5(2) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C8 C7 C12 Li1 -113.37(17) . . . . ?
C29 C24 C25 C20 177.20(14) . . . . ?
C29 C24 C25 C26 -3.3(2) . . . . ?
C29 C24 C23 C22 176.94(14) . . . . ?
C29 C24 C23 C32 -3.7(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C11 C10 C9 C8 -0.2(3) . . . . ?
C28 C27 C26 C25 1.2(3) . . . . ?
C28 C29 C30 C31 178.9(2) . . . . ?
C30 C29 C28 C27 179.4(2) . . . . ?
C44 O3 C41 C42 -41.5(3) . . . . ?
C44 C43 C42 C41 -10.8(3) . . . . ?
C51 C50 C49A O5 -36.7(3) . . . . ?
C51 C50 C49B O5 30.5(9) . . . . ?
C50 C51 C52 O5 -7.8(3) . . . . ?
C37 O2 C40 C39 1.7(6) . . . . ?
C37 O2 C40A C39A 0.0(9) . . . . ?
C37 C38 C39 C40 -35.1(7) . . . . ?
C33 O1 C36 C35A 19.1(13) . . . . ?
C33 O1 C36 C34 11.6(3) . . . . ?
C33 O1 C36A C35 -3.8(11) . . . . ?
C53 O6 C56 C55 34.1(3) . . . . ?
C49A O5 C52 C51 -16.2(3) . . . . ?
C41 O3 C44 C43 35.0(3) . . . . ?
C54 C55 C56 O6 -20.0(3) . . . . ?
C56 O6 C53 C54 -35.9(3) . . . . ?
C56 C55 C54 C53 -1.4(3) . . . . ?
C52 O5 C49A C50 33.5(3) . . . . ?
C52 O5 C49B C50 -34.9(9) . . . . ?
C52 C51 C50 C49A 27.1(3) . . . . ?
C52 C51 C50 C49B -15.5(7) . . . . ?
C40 O2 C37 C38 -26.6(6) . . . . ?
C45 C46 C47A C48A -19.0(16) . . . . ?
C45 O4A C48A C47A 18.7(14) . . . . ?
C48 O4 Li2 O6 -41.9(4) . . . . ?
C48 O4 Li2 O3 71.4(4) . . . . ?
C48 O4 Li2 O5 -164.1(3) . . . . ?
C48 O4 C45A C46A -4.9(7) . . . . ?
C48 C47 C46A C45A 1.7(11) . . . . ?
C46 C45 O4A Li2 145.2(12) . . . . ?
C46 C45 O4A C48A -34.2(16) . . . . ?
C36 O1 C33 C34 -15.6(4) . . . . ?
C36 C35A C34 C33 -1.3(15) . . . . ?
Li1 O2 C37 C38 -165.0(3) . . . . ?
Li1 O2 C37 C38A -138.1(4) . . . . ?
Li1 O2 C40 C39 145.1(5) . . . . ?
Li1 O2 C40A C39A 161.9(5) . . . . ?
Li1 O1 C33 C34 -171.7(4) . . . . ?
Li1 O1 C33 C34A 169.1(6) . . . . ?
Li1 O1 C36 C35A 175.1(10) . . . . ?
Li1 O1 C36 C34 167.6(3) . . . . ?
Li1 O1 C36A C35 -175.5(6) . . . . ?
Li1 C1 C6 C5 -105.32(19) . . . . ?
Li1 C1 C2 C3 103.95(18) . . . . ?
Li1 C7 C12 C11 113.8(2) . . . . ?
Li1 C7 C8 C9 -102.9(2) . . . . ?
Li1 C12 C11 C10 69.2(3) . . . . ?
Li2 O6 C53 C54 146.3(2) . . . . ?
Li2 O6 C56 C55 -148.1(2) . . . . ?
Li2 O3 C44 C43 -119.8(3) . . . . ?
Li2 O3 C41 C42 116.6(3) . . . . ?
Li2 O5 C49A C50 -137.0(3) . . . . ?
Li2 O5 C52 C51 156.6(3) . . . . ?
Li2 O5 C49B C50 -163.4(6) . . . . ?
Li2 O4 C48 C47 162.1(4) . . . . ?
Li2 O4 C45A C46A -159.8(6) . . . . ?
Li2 O4A C48A C47A -160.9(9) . . . . ?
C49B O5 C52 C51 22.8(5) . . . . ?
O4A C45 C46 C47A 30.4(14) . . . . ?
O4A C48A C47A C46 0.7(17) . . . . ?
C45A O4 C48 C47 6.5(6) . . . . ?
C45A O4 Li2 O6 109.9(4) . . . . ?
C45A O4 Li2 O3 -136.8(4) . . . . ?
C45A O4 Li2 O5 -12.3(5) . . . . ?
C47A C45 O4A Li2 168.1(12) . . . . ?
C47A C45 O4A C48A -11.3(8) . . . . ?
C40A O2 C37 C38A 21.7(7) . . . . ?
C40A C39A C38A C37 35.9(9) . . . . ?
C36A O1 C33 C34A -1.9(7) . . . . ?
C36A C35 C34A C33 -8.9(15) . . . . ?
C34A C35 C36A O1 8.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.864
####################################################################### 
# 
# 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_23EH219_AMB-1182
_database_code_depnum_ccdc_archive 'CCDC 2326096'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_date             2023-10-04T17:01:33-00:00

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

_chemical_formula_moiety         'C44 H38 Li Ni O2, C16 H32 Li O4'
_chemical_formula_sum            'C60 H70 Li2 Ni O6'
_chemical_formula_weight         959.75

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

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

_cell_length_a                   13.7527(2)
_cell_length_b                   21.6279(4)
_cell_length_c                   34.0256(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10120.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    64285
_cell_measurement_theta_min      2.457
_cell_measurement_theta_max      31.706

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

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             4096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0997
0 1 1 0.0307
0 -1 -1 0.0583
0 1 0 0.0467
1 -1 0 0.1271
-1 1 0 0.1118
1 0 0 0.1546
-1 1 -1 0.1131
0 -1 1 0.0315
0 1 -1 0.0536
-1 0 -1 0.1266
1 0 1 0.1292
1 1 -1 0.1412
0 0 1 0.0286
0 0 -1 0.038
-1 -1 -1 0.1073
1 1 1 0.132

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
-0.9992 -0.0006 0.9992 -0.0283 0.0061 0.0475
0 0.9983 0.9983 -0.036 0.0062 -0.0131
0 -0.9983 -0.9983 0.036 -0.0062 0.0131
0 0.9984 -0.0009 -0.0267 -0.0124 -0.0143
0.9992 -0.9979 0.0009 0.0457 0.0249 -0.0319
-0.9992 0.9979 -0.0009 -0.0457 -0.0249 0.0319
0.9992 0.0005 0 0.019 0.0125 -0.0462
-0.9991 0.998 -1.0001 -0.0364 -0.0435 0.0306
0 -0.9985 1.0001 0.0174 0.031 0.0156
0 0.9985 -1.0001 -0.0174 -0.031 -0.0156
-0.9991 -0.0004 -0.9993 -0.0097 -0.0312 0.045
0.9991 0.0004 0.9993 0.0097 0.0312 -0.045
0.9992 0.999 -1 0.0015 -0.0184 -0.0618
0 -0.0001 0.9992 -0.0093 0.0186 0.0012
0 0.0001 -0.9992 0.0093 -0.0186 -0.0012
-0.9991 -0.9988 -0.9984 0.017 -0.0188 0.0593
0.9991 0.9988 0.9984 -0.017 0.0188 -0.0593


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

_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.97
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.882

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0190117
_diffrn_orient_matrix_ub_12      -0.0267669
_diffrn_orient_matrix_ub_13      -0.0092798
_diffrn_orient_matrix_ub_21      0.0125614
_diffrn_orient_matrix_ub_22      -0.0123796
_diffrn_orient_matrix_ub_23      0.0186315
_diffrn_orient_matrix_ub_31      -0.0462489
_diffrn_orient_matrix_ub_32      -0.014362
_diffrn_orient_matrix_ub_33      0.0012363
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.077
_diffrn_reflns_number            242758
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             15457
_reflns_number_gt                10933
_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    -83.00 -24.00   0.50   15.00    --  -13.54 144.00 143.00  118
  2  ω    -72.00 -15.00   0.50   15.00    --  -13.54 127.00 -25.00  114
  3  ω    -87.00 -42.00   0.50   15.00    --  -13.54-178.00-150.00   90
  4  ω    -87.00 -42.00   0.50   15.00    --  -13.54-178.00 -30.00   90
  5  ω    -19.00  29.00   0.50   15.00    --  -13.54 -99.00  60.00   96
  6  ω    -87.00 -42.00   0.50   15.00    --  -13.54-178.00 120.00   90
  7  ω    -25.00  67.00   0.50   15.00    --  -13.54  19.00-180.00  184
  8  ω    -87.00 -44.00   0.50   15.00    --  -13.54-178.00   0.00   86
  9  ω    -87.00 -42.00   0.50   15.00    --  -13.54-178.00 -30.00   90
 10  ω    -19.00  29.00   0.50   15.00    --  -13.54 -99.00  60.00   96
 11  ω    -87.00 -42.00   0.50   15.00    --  -13.54-178.00 120.00   90
 12  ω    -25.00  67.00   0.50   15.00    --  -13.54  19.00-180.00  184
 13  ω    -87.00 -44.00   0.50   15.00    --  -13.54-178.00   0.00   86
;

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

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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


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


#----------------------------------------------------------------------------#
#                   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)+(0.0634P)²+3.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15457
_refine_ls_number_parameters     708
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.051

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

_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
 O1, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C37, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, C57A, C58, C59, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C53, C54A, C55A, C56
 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(C39) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(C57A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(C55A) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C54)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        4. Others
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=
 Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(1)
 Sof(H58C)=Sof(H58D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=1-FVAR(2)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H58A)=Sof(H58B)=FVAR(2)
 Sof(H49C)=Sof(H49D)=Sof(H52C)=Sof(H52D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(3)
 Sof(H49A)=Sof(H49B)=Sof(H52A)=Sof(H52B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=FVAR(3)
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(4)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H47A)=Sof(H47B)=FVAR(4)
 Sof(H53C)=Sof(H53D)=Sof(H56C)=Sof(H56D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=
 Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(5)
 Sof(H53A)=Sof(H53B)=Sof(H56A)=Sof(H56B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=FVAR(5)
        5.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14)
        5.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B), C45(H45A,H45B), C49(H49A,H49B), C49(H49C,
 H49D), C59(H59A,H59B), C41(H41A,H41B), C52(H52A,H52B), C52(H52C,H52D),
 C60(H60A,H60B), C46(H46A,H46B), C53(H53A,H53B), C53(H53C,H53D), C42(H42A,H42B),
  C56(H56A,H56B), C56(H56C,H56D), C57(H57A,H57B), C37(H37A,H37B), C37(H37C,
 H37D), C40(H40A,H40B), C58(H58A,H58B), C58(H58C,H58D), C39(H39A,H39B),
 C54(H54A,H54B), C48(H48A,H48B), C47(H47A,H47B), C47(H47C,H47D), C51(H51A,H51B),
  C50(H50A,H50B), C55(H55A,H55B), C38(H38A,H38B), C38A(H38C,H38D), C39A(H39C,
 H39D), C40A(H40C,H40D), C57A(H57C,H57D), C50A(H50C,H50D), C51A(H51C,H51D),
 C48A(H48C,H48D), C55A(H55C,H55D), C54A(H54C,H54D)
        5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C16(H16), C26(H26), C29(H29), C8(H8), C23(H23), C12(H12), C28(H28),
 C22(H22), C6(H6), C2(H2), C17(H17), C3(H3), C11(H11), C20(H20), C10(H10),
 C9(H9), C19(H19), C4(H4), C5(H5)
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.63255(2) 0.55203(2) 0.60551(2) 0.02848(6) Uani 1 1 d . . . . .
O4 O 0.48736(8) 0.63820(6) 0.43435(3) 0.0400(3) Uani 1 1 d . . . . .
O2 O 0.76007(9) 0.67086(6) 0.66885(4) 0.0446(3) Uani 1 1 d . . . . .
O5 O 0.59144(10) 0.62401(7) 0.35595(4) 0.0506(3) Uani 1 1 d . U . . .
O3 O 0.69978(9) 0.57784(7) 0.43599(4) 0.0541(4) Uani 1 1 d . . . . .
O6 O 0.67734(11) 0.71465(7) 0.41574(4) 0.0568(4) Uani 1 1 d . U . . .
O1 O 0.91155(10) 0.57619(8) 0.66199(4) 0.0587(4) Uani 1 1 d . U . . .
C15 C 0.44123(10) 0.58824(8) 0.63010(4) 0.0311(3) Uani 1 1 d . . . . .
C30 C 0.53432(10) 0.64394(7) 0.56386(4) 0.0293(3) Uani 1 1 d . . . . .
C7 C 0.75433(11) 0.57026(8) 0.57809(4) 0.0310(3) Uani 1 1 d . . . . .
C35 C 0.47934(10) 0.78458(7) 0.62585(4) 0.0294(3) Uani 1 1 d . . . . .
C36 C 0.51110(10) 0.74682(7) 0.59366(4) 0.0277(3) Uani 1 1 d . . . . .
C32 C 0.45158(10) 0.65345(7) 0.62846(4) 0.0282(3) Uani 1 1 d . . . . .
C27 C 0.55418(11) 0.77576(8) 0.56028(4) 0.0324(3) Uani 1 1 d . . . . .
C25 C 0.54274(12) 0.87631(8) 0.59199(6) 0.0403(4) Uani 1 1 d . . . . .
H25 H 0.555566 0.919465 0.591655 0.048 Uiso 1 1 calc R U . . .
C24 C 0.49664(11) 0.84923(8) 0.62550(5) 0.0361(3) Uani 1 1 d . . . . .
C13 C 0.53221(12) 0.57772(8) 0.56699(4) 0.0333(3) Uani 1 1 d . . . . .
H13 H 0.529059 0.553883 0.541836 0.04 Uiso 1 1 calc R U . . .
C1 C 0.66868(11) 0.51412(7) 0.65574(4) 0.0317(3) Uani 1 1 d . . . . .
C31 C 0.50011(10) 0.68187(7) 0.59521(4) 0.0268(3) Uani 1 1 d . . . . .
C33 C 0.41431(10) 0.69149(8) 0.65888(4) 0.0303(3) Uani 1 1 d . . . . .
C14 C 0.48717(12) 0.54934(8) 0.60141(5) 0.0336(3) Uani 1 1 d . . . . .
H14 H 0.457491 0.507606 0.597392 0.04 Uiso 1 1 calc R U . . .
C16 C 0.38523(12) 0.56344(8) 0.66163(5) 0.0383(4) Uani 1 1 d . . . . .
H16 H 0.373453 0.520177 0.66246 0.046 Uiso 1 1 calc R U . . .
C26 C 0.56840(12) 0.84100(8) 0.56063(5) 0.0389(4) Uani 1 1 d . . . . .
H26 H 0.596622 0.86036 0.53831 0.047 Uiso 1 1 calc R U . . .
C34 C 0.43045(10) 0.75691(8) 0.65833(4) 0.0308(3) Uani 1 1 d . . . . .
C29 C 0.57187(12) 0.67469(8) 0.53016(4) 0.0356(3) Uani 1 1 d . . . . .
H29 H 0.591073 0.650719 0.508083 0.043 Uiso 1 1 calc R U . . .
C21 C 0.39942(12) 0.79454(9) 0.69027(5) 0.0382(4) Uani 1 1 d . . . . .
C8 C 0.81626(12) 0.52176(8) 0.56540(5) 0.0355(3) Uani 1 1 d . . . . .
H8 H 0.800546 0.480784 0.573204 0.043 Uiso 1 1 calc R U . . .
C23 C 0.46732(13) 0.88478(9) 0.65831(6) 0.0434(4) Uani 1 1 d . . . . .
H23 H 0.480532 0.927887 0.658672 0.052 Uiso 1 1 calc R U . . .
C18 C 0.36266(11) 0.66467(9) 0.69114(5) 0.0370(4) Uani 1 1 d . . . . .
C12 C 0.78568(13) 0.62933(8) 0.56536(5) 0.0389(4) Uani 1 1 d . . . . .
H12 H 0.748667 0.664463 0.572923 0.047 Uiso 1 1 calc R U . . .
C28 C 0.58130(12) 0.73773(9) 0.52846(5) 0.0368(4) Uani 1 1 d . . . . .
H28 H 0.606684 0.756215 0.505301 0.044 Uiso 1 1 calc R U . . .
C22 C 0.42044(13) 0.85847(9) 0.68950(5) 0.0450(4) Uani 1 1 d . . . . .
H22 H 0.401603 0.883629 0.711079 0.054 Uiso 1 1 calc R U . . .
C6 C 0.62899(13) 0.53149(9) 0.69256(5) 0.0401(4) Uani 1 1 d . . . . .
H6 H 0.580817 0.562964 0.69303 0.048 Uiso 1 1 calc R U . . .
C2 C 0.73919(13) 0.46673(8) 0.65876(5) 0.0385(4) Uani 1 1 d . . . . .
H2 H 0.769063 0.452519 0.635265 0.046 Uiso 1 1 calc R U . . .
C17 C 0.34772(12) 0.60032(9) 0.69091(5) 0.0411(4) Uani 1 1 d . . . . .
H17 H 0.310899 0.581902 0.711429 0.049 Uiso 1 1 calc R U . . .
C44 C 0.66760(13) 0.69279(9) 0.68354(6) 0.0445(4) Uani 1 1 d . . . . .
H44A H 0.652703 0.673718 0.709293 0.053 Uiso 1 1 calc R U . . .
H44B H 0.614704 0.682492 0.664916 0.053 Uiso 1 1 calc R U . . .
C43 C 0.67798(14) 0.76197(9) 0.68761(6) 0.0478(4) Uani 1 1 d . . . . .
H43A H 0.705769 0.773419 0.713447 0.057 Uiso 1 1 calc R U . . .
H43B H 0.614824 0.78322 0.684073 0.057 Uiso 1 1 calc R U . . .
C3 C 0.76742(15) 0.43969(9) 0.69405(6) 0.0479(4) Uani 1 1 d . . . . .
H3 H 0.814839 0.407753 0.694071 0.058 Uiso 1 1 calc R U . . .
C11 C 0.86845(14) 0.63848(10) 0.54221(6) 0.0486(4) Uani 1 1 d . . . . .
H11 H 0.886037 0.679168 0.534463 0.058 Uiso 1 1 calc R U . . .
C45 C 0.69093(14) 0.53300(9) 0.46650(5) 0.0445(4) Uani 1 1 d . . . . .
H45A H 0.622395 0.51983 0.469521 0.053 Uiso 1 1 calc R U . . .
H45B H 0.713976 0.550092 0.491832 0.053 Uiso 1 1 calc R U . . .
C20 C 0.34818(13) 0.76599(10) 0.72183(5) 0.0469(5) Uani 1 1 d . . . . .
H20 H 0.326584 0.790588 0.743259 0.056 Uiso 1 1 calc R U . . .
C10 C 0.92505(14) 0.58887(11) 0.53045(6) 0.0513(5) Uani 1 1 d . . . . .
H10 H 0.981015 0.595056 0.514565 0.062 Uiso 1 1 calc R U . . .
C49 C 0.42303(14) 0.59067(10) 0.44890(6) 0.0512(5) Uani 1 1 d . . . . .
H49A H 0.442756 0.576123 0.475311 0.061 Uiso 0.582(10) 1 calc R U P A 1
H49B H 0.419583 0.555014 0.43071 0.061 Uiso 0.582(10) 1 calc R U P A 1
H49C H 0.395947 0.567378 0.426373 0.061 Uiso 0.418(10) 1 calc R U P A 2
H49D H 0.460745 0.56137 0.465251 0.061 Uiso 0.418(10) 1 calc R U P A 2
C9 C 0.89845(13) 0.53036(10) 0.54229(5) 0.0435(4) Uani 1 1 d . . . . .
H9 H 0.936469 0.495735 0.534617 0.052 Uiso 1 1 calc R U . . .
C19 C 0.32969(13) 0.70454(10) 0.72188(5) 0.0464(5) Uani 1 1 d . . . . .
H19 H 0.293629 0.687337 0.743035 0.056 Uiso 1 1 calc R U . . .
C59 C 0.75226(15) 0.80284(11) 0.44259(6) 0.0575(5) Uani 1 1 d . U . . .
H59A H 0.723854 0.81623 0.467929 0.069 Uiso 1 1 calc R U . . .
H59B H 0.818139 0.820854 0.440056 0.069 Uiso 1 1 calc R U . . .
C4 C 0.72663(17) 0.45917(11) 0.72918(6) 0.0560(5) Uani 1 1 d . . . . .
H4 H 0.74628 0.44144 0.753454 0.067 Uiso 1 1 calc R U . . .
C41 C 0.81714(15) 0.72301(9) 0.65629(7) 0.0515(5) Uani 1 1 d . . . . .
H41A H 0.846489 0.714964 0.630221 0.062 Uiso 1 1 calc R U . . .
H41B H 0.869889 0.7315 0.675342 0.062 Uiso 1 1 calc R U . . .
C52 C 0.43883(15) 0.69750(10) 0.43574(7) 0.0535(5) Uani 1 1 d . . . . .
H52A H 0.483111 0.728684 0.447279 0.064 Uiso 0.582(10) 1 calc R U P A 1
H52B H 0.422453 0.710841 0.408706 0.064 Uiso 0.582(10) 1 calc R U P A 1
H52C H 0.443148 0.719907 0.41043 0.064 Uiso 0.418(10) 1 calc R U P A 2
H52D H 0.463648 0.72398 0.457246 0.064 Uiso 0.418(10) 1 calc R U P A 2
C5 C 0.65682(17) 0.50492(11) 0.72804(6) 0.0556(5) Uani 1 1 d . . . . .
H5 H 0.627381 0.518447 0.751794 0.067 Uiso 1 1 calc R U . . .
C60 C 0.75663(14) 0.73172(11) 0.44024(6) 0.0533(4) Uani 1 1 d . U . . .
H60A H 0.819047 0.717978 0.428667 0.064 Uiso 1 1 calc R U . . .
H60B H 0.749733 0.713146 0.466682 0.064 Uiso 1 1 calc R U . . .
C46 C 0.75364(18) 0.47937(10) 0.45384(8) 0.0655(6) Uani 1 1 d . . . . .
H46A H 0.713636 0.44563 0.442647 0.079 Uiso 1 1 calc R U . . .
H46B H 0.791767 0.462963 0.476207 0.079 Uiso 1 1 calc R U . . .
C53 C 0.49838(15) 0.61116(12) 0.33940(6) 0.0573(5) Uani 1 1 d . U . . .
H53A H 0.449377 0.640906 0.349235 0.069 Uiso 0.765(10) 1 calc R U P B 1
H53B H 0.477182 0.568791 0.346318 0.069 Uiso 0.765(10) 1 calc R U P B 1
H53C H 0.446154 0.625052 0.357371 0.069 Uiso 0.235(10) 1 calc R U P B 2
H53D H 0.490806 0.566213 0.334819 0.069 Uiso 0.235(10) 1 calc R U P B 2
C42 C 0.74803(16) 0.77681(10) 0.65418(7) 0.0575(5) Uani 1 1 d . . . . .
H42A H 0.714039 0.778309 0.628551 0.069 Uiso 1 1 calc R U . . .
H42B H 0.78201 0.816539 0.658673 0.069 Uiso 1 1 calc R U . . .
C56 C 0.65950(19) 0.63368(15) 0.32468(7) 0.0776(8) Uani 1 1 d . U . . .
H56A H 0.691286 0.594291 0.317275 0.093 Uiso 0.765(10) 1 calc R U P B 1
H56B H 0.710253 0.663605 0.332674 0.093 Uiso 0.765(10) 1 calc R U P B 1
H56C H 0.713303 0.603285 0.325393 0.093 Uiso 0.235(10) 1 calc R U P B 2
H56D H 0.686461 0.676119 0.324946 0.093 Uiso 0.235(10) 1 calc R U P B 2
C57 C 0.6709(3) 0.76410(13) 0.38674(9) 0.0527(8) Uani 0.775(7) 1 d . U P C 1
H57A H 0.605671 0.764755 0.374434 0.063 Uiso 0.775(7) 1 calc R U P C 1
H57B H 0.720353 0.758439 0.365912 0.063 Uiso 0.775(7) 1 calc R U P C 1
C37 C 0.99974(16) 0.58664(16) 0.64356(7) 0.0724(7) Uani 1 1 d . U . . .
H37A H 0.998798 0.628359 0.631591 0.087 Uiso 0.372(12) 1 calc R U P D 1
H37B H 1.007793 0.556179 0.622089 0.087 Uiso 0.372(12) 1 calc R U P D 1
H37C H 0.992968 0.616494 0.621675 0.087 Uiso 0.628(12) 1 calc R U P D 2
H37D H 1.02816 0.54772 0.633431 0.087 Uiso 0.628(12) 1 calc R U P D 2
C40 C 0.9397(9) 0.5911(7) 0.7036(3) 0.067(2) Uani 0.372(12) 1 d . U P D 1
H40A H 0.892569 0.620462 0.715249 0.081 Uiso 0.372(12) 1 calc R U P D 1
H40B H 0.940527 0.553063 0.71973 0.081 Uiso 0.372(12) 1 calc R U P D 1
C58 C 0.6889(2) 0.82257(12) 0.40892(8) 0.0751(6) Uani 1 1 d . U . . .
H58A H 0.627192 0.840607 0.418523 0.09 Uiso 0.775(7) 1 calc R U P C 1
H58B H 0.722589 0.853372 0.392235 0.09 Uiso 0.775(7) 1 calc R U P C 1
H58C H 0.657775 0.86291 0.414436 0.09 Uiso 0.225(7) 1 calc R U P C 2
H58D H 0.72718 0.825969 0.384362 0.09 Uiso 0.225(7) 1 calc R U P C 2
C39 C 1.0381(11) 0.6192(5) 0.7024(4) 0.079(3) Uani 0.372(12) 1 d . U P D 1
H39A H 1.074439 0.612459 0.727103 0.095 Uiso 0.372(12) 1 calc R U P D 1
H39B H 1.035664 0.664013 0.696368 0.095 Uiso 0.372(12) 1 calc R U P D 1
C54 C 0.5104(5) 0.6174(4) 0.29569(14) 0.0885(17) Uani 0.765(10) 1 d . U P B 1
H54A H 0.453035 0.637668 0.283712 0.106 Uiso 0.765(10) 1 calc R U P B 1
H54B H 0.520152 0.57654 0.283192 0.106 Uiso 0.765(10) 1 calc R U P B 1
C48 C 0.8002(3) 0.5761(3) 0.4246(2) 0.0545(14) Uani 0.661(14) 1 d . . P E 1
H48A H 0.842099 0.596636 0.444286 0.065 Uiso 0.661(14) 1 calc R U P E 1
H48B H 0.810259 0.595777 0.398624 0.065 Uiso 0.661(14) 1 calc R U P E 1
C47 C 0.8198(2) 0.50727(16) 0.42286(10) 0.0942(10) Uani 1 1 d . U . . .
H47A H 0.888819 0.498346 0.428844 0.113 Uiso 0.661(14) 1 calc R U P E 1
H47B H 0.804197 0.490595 0.396506 0.113 Uiso 0.661(14) 1 calc R U P E 1
H47C H 0.881244 0.521119 0.435189 0.113 Uiso 0.339(14) 1 calc R U P E 2
H47D H 0.835673 0.475729 0.402776 0.113 Uiso 0.339(14) 1 calc R U P E 2
C51 C 0.3518(4) 0.6940(2) 0.45875(19) 0.0521(12) Uani 0.582(10) 1 d . . P A 1
H51A H 0.301731 0.723531 0.449504 0.063 Uiso 0.582(10) 1 calc R U P A 1
H51B H 0.364686 0.70095 0.487033 0.063 Uiso 0.582(10) 1 calc R U P A 1
C50 C 0.3237(3) 0.6275(2) 0.4503(2) 0.0501(14) Uani 0.582(10) 1 d . . P A 1
H50A H 0.289152 0.624381 0.424833 0.06 Uiso 0.582(10) 1 calc R U P A 1
H50B H 0.280983 0.611152 0.471278 0.06 Uiso 0.582(10) 1 calc R U P A 1
C55 C 0.6021(4) 0.6582(3) 0.29157(12) 0.0816(11) Uani 0.765(10) 1 d . U P B 1
H55A H 0.635194 0.651728 0.266055 0.098 Uiso 0.765(10) 1 calc R U P B 1
H55B H 0.587079 0.702675 0.294941 0.098 Uiso 0.765(10) 1 calc R U P B 1
C38 C 1.0794(6) 0.5824(7) 0.6689(3) 0.084(3) Uani 0.372(12) 1 d . U P D 1
H38A H 1.13845 0.601797 0.657663 0.1 Uiso 0.372(12) 1 calc R U P D 1
H38B H 1.093648 0.539157 0.676472 0.1 Uiso 0.372(12) 1 calc R U P D 1
Li2 Li 0.6137(2) 0.63455(14) 0.41148(8) 0.0367(6) Uani 1 1 d . . . . .
Li1 Li 0.7790(2) 0.58934(14) 0.64355(9) 0.0405(6) Uani 1 1 d . . . . .
C38A C 1.0632(5) 0.6145(5) 0.6783(2) 0.082(2) Uani 0.628(12) 1 d . U P D 2
H38C H 1.120772 0.588202 0.683381 0.098 Uiso 0.628(12) 1 calc R U P D 2
H38D H 1.085512 0.656728 0.671725 0.098 Uiso 0.628(12) 1 calc R U P D 2
C39A C 0.9974(5) 0.6157(2) 0.71384(14) 0.0568(11) Uani 0.628(12) 1 d . U P D 2
H39C H 1.033324 0.604673 0.738052 0.068 Uiso 0.628(12) 1 calc R U P D 2
H39D H 0.967188 0.656933 0.717288 0.068 Uiso 0.628(12) 1 calc R U P D 2
C40A C 0.9225(4) 0.5675(3) 0.70381(14) 0.0532(11) Uani 0.628(12) 1 d . U P D 2
H40C H 0.946031 0.525418 0.710053 0.064 Uiso 0.628(12) 1 calc R U P D 2
H40D H 0.860575 0.575112 0.717855 0.064 Uiso 0.628(12) 1 calc R U P D 2
C57A C 0.6196(10) 0.7758(6) 0.4060(5) 0.070(3) Uani 0.225(7) 1 d . U P C 2
H57C H 0.591865 0.774044 0.379166 0.084 Uiso 0.225(7) 1 calc R U P C 2
H57D H 0.566186 0.782341 0.425061 0.084 Uiso 0.225(7) 1 calc R U P C 2
C50A C 0.3450(4) 0.6153(3) 0.4717(2) 0.0456(15) Uani 0.418(10) 1 d . . P A 2
H50C H 0.365348 0.627231 0.498536 0.055 Uiso 0.418(10) 1 calc R U P A 2
H50D H 0.288275 0.587136 0.472894 0.055 Uiso 0.418(10) 1 calc R U P A 2
C51A C 0.3274(5) 0.6718(5) 0.4446(3) 0.064(2) Uani 0.418(10) 1 d . . P A 2
H51C H 0.2877 0.703643 0.45805 0.077 Uiso 0.418(10) 1 calc R U P A 2
H51D H 0.294356 0.659398 0.419992 0.077 Uiso 0.418(10) 1 calc R U P A 2
C48A C 0.7787(8) 0.5518(6) 0.4071(4) 0.065(3) Uani 0.339(14) 1 d . . P E 2
H48C H 0.747659 0.538438 0.382278 0.079 Uiso 0.339(14) 1 calc R U P E 2
H48D H 0.826906 0.58434 0.400926 0.079 Uiso 0.339(14) 1 calc R U P E 2
C55A C 0.5858(13) 0.6221(12) 0.2863(3) 0.081(3) Uani 0.235(10) 1 d . U P B 2
H55C H 0.607534 0.64578 0.263021 0.097 Uiso 0.235(10) 1 calc R U P B 2
H55D H 0.581532 0.577722 0.279471 0.097 Uiso 0.235(10) 1 calc R U P B 2
C54A C 0.4931(13) 0.6455(9) 0.3015(5) 0.074(3) Uani 0.235(10) 1 d . U P B 2
H54C H 0.436966 0.632867 0.28516 0.089 Uiso 0.235(10) 1 calc R U P B 2
H54D H 0.493179 0.690922 0.30514 0.089 Uiso 0.235(10) 1 calc R U P B 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C7 1.9573(16) . ?
Ni1 C13 1.9826(16) . ?
Ni1 C1 1.9599(15) . ?
Ni1 C14 2.0051(16) . ?
Ni1 Li1 2.527(3) . ?
O4 C49 1.444(2) . ?
O4 C52 1.446(2) . ?
O4 Li2 1.905(3) . ?
O2 C44 1.446(2) . ?
O2 C41 1.439(2) . ?
O2 Li1 1.979(3) . ?
O5 C53 1.426(2) . ?
O5 C56 1.433(2) . ?
O5 Li2 1.927(3) . ?
O3 C45 1.426(2) . ?
O3 C48 1.435(3) . ?
O3 Li2 1.898(3) . ?
O3 C48A 1.569(8) . ?
O6 C60 1.421(2) . ?
O6 C57 1.458(3) . ?
O6 Li2 1.946(3) . ?
O6 C57A 1.577(13) . ?
O1 C37 1.384(3) . ?
O1 C40 1.503(10) . ?
O1 Li1 1.948(3) . ?
O1 C40A 1.443(5) . ?
C15 C32 1.419(2) . ?
C15 C14 1.435(2) . ?
C15 C16 1.425(2) . ?
C30 C13 1.436(2) . ?
C30 C31 1.426(2) . ?
C30 C29 1.423(2) . ?
C7 C8 1.418(2) . ?
C7 C12 1.416(2) . ?
C7 Li1 2.291(3) . ?
C35 C36 1.434(2) . ?
C35 C24 1.419(2) . ?
C35 C34 1.425(2) . ?
C36 C27 1.426(2) . ?
C36 C31 1.414(2) . ?
C32 C31 1.450(2) . ?
C32 C33 1.418(2) . ?
C27 C26 1.424(2) . ?
C27 C28 1.410(2) . ?
C25 H25 0.95 . ?
C25 C24 1.430(3) . ?
C25 C26 1.359(3) . ?
C24 C23 1.414(2) . ?
C13 H13 1 . ?
C13 C14 1.460(2) . ?
C1 C6 1.417(2) . ?
C1 C2 1.415(2) . ?
C1 Li1 2.263(3) . ?
C33 C34 1.432(2) . ?
C33 C18 1.430(2) . ?
C14 H14 1 . ?
C16 H16 0.95 . ?
C16 C17 1.377(3) . ?
C26 H26 0.95 . ?
C34 C21 1.423(2) . ?
C29 H29 0.95 . ?
C29 C28 1.371(3) . ?
C21 C22 1.413(3) . ?
C21 C20 1.425(3) . ?
C8 H8 0.95 . ?
C8 C9 1.389(2) . ?
C23 H23 0.95 . ?
C23 C22 1.366(3) . ?
C18 C17 1.407(3) . ?
C18 C19 1.430(2) . ?
C12 H12 0.95 . ?
C12 C11 1.398(3) . ?
C28 H28 0.95 . ?
C22 H22 0.95 . ?
C6 H6 0.95 . ?
C6 C5 1.391(3) . ?
C2 H2 0.95 . ?
C2 C3 1.391(2) . ?
C2 Li1 2.757(4) . ?
C17 H17 0.95 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C44 C43 1.510(3) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C43 C42 1.525(3) . ?
C3 H3 0.95 . ?
C3 C4 1.386(3) . ?
C11 H11 0.95 . ?
C11 C10 1.384(3) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C45 C46 1.508(3) . ?
C20 H20 0.95 . ?
C20 C19 1.353(3) . ?
C10 H10 0.95 . ?
C10 C9 1.377(3) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C49 H49C 0.99 . ?
C49 H49D 0.99 . ?
C49 C50 1.583(5) . ?
C49 C50A 1.427(5) . ?
C9 H9 0.95 . ?
C19 H19 0.95 . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C59 C60 1.541(3) . ?
C59 C58 1.501(4) . ?
C4 H4 0.95 . ?
C4 C5 1.379(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C41 C42 1.504(3) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C52 H52C 0.99 . ?
C52 H52D 0.99 . ?
C52 C51 1.432(5) . ?
C52 C51A 1.658(8) . ?
C5 H5 0.95 . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C46 C47 1.518(4) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 H53C 0.99 . ?
C53 H53D 0.99 . ?
C53 C54 1.502(5) . ?
C53 C54A 1.490(16) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C56 H56C 0.99 . ?
C56 H56D 0.99 . ?
C56 C55 1.474(5) . ?
C56 C55A 1.671(15) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C57 C58 1.493(4) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C37 H37C 0.99 . ?
C37 H37D 0.99 . ?
C37 C38 1.397(9) . ?
C37 C38A 1.588(7) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C40 C39 1.484(13) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C58 H58C 0.99 . ?
C58 H58D 0.99 . ?
C58 C57A 1.395(12) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C39 C38 1.502(14) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C54 C55 1.547(8) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C48 C47 1.513(6) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 H47C 0.99 . ?
C47 H47D 0.99 . ?
C47 C48A 1.237(9) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 C50 1.517(6) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C38A H38C 0.99 . ?
C38A H38D 0.99 . ?
C38A C39A 1.509(7) . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?
C39A C40A 1.505(6) . ?
C40A H40C 0.99 . ?
C40A H40D 0.99 . ?
C57A H57C 0.99 . ?
C57A H57D 0.99 . ?
C50A H50C 0.99 . ?
C50A H50D 0.99 . ?
C50A C51A 1.550(10) . ?
C51A H51C 0.99 . ?
C51A H51D 0.99 . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?
C55A H55C 0.99 . ?
C55A H55D 0.99 . ?
C55A C54A 1.47(2) . ?
C54A H54C 0.99 . ?
C54A H54D 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
C7 Ni1 C13 102.94(6) . . ?
C7 Ni1 C1 106.44(6) . . ?
C7 Ni1 C14 145.69(6) . . ?
C7 Ni1 Li1 59.84(8) . . ?
C13 Ni1 C14 42.96(6) . . ?
C13 Ni1 Li1 143.52(9) . . ?
C1 Ni1 C13 150.49(7) . . ?
C1 Ni1 C14 107.54(7) . . ?
C1 Ni1 Li1 58.98(8) . . ?
C14 Ni1 Li1 147.13(8) . . ?
C49 O4 C52 109.71(14) . . ?
C49 O4 Li2 132.01(14) . . ?
C52 O4 Li2 118.09(15) . . ?
C44 O2 Li1 123.93(14) . . ?
C41 O2 C44 108.98(14) . . ?
C41 O2 Li1 119.81(14) . . ?
C53 O5 C56 108.75(16) . . ?
C53 O5 Li2 123.57(14) . . ?
C56 O5 Li2 127.38(16) . . ?
C45 O3 C48 105.1(2) . . ?
C45 O3 Li2 134.94(14) . . ?
C45 O3 C48A 105.7(4) . . ?
C48 O3 Li2 119.9(2) . . ?
C48A O3 Li2 112.9(4) . . ?
C60 O6 C57 104.66(17) . . ?
C60 O6 Li2 128.31(16) . . ?
C60 O6 C57A 107.0(4) . . ?
C57 O6 Li2 125.11(16) . . ?
C57A O6 Li2 120.2(4) . . ?
C37 O1 C40 99.5(5) . . ?
C37 O1 Li1 130.54(16) . . ?
C37 O1 C40A 112.1(2) . . ?
C40 O1 Li1 120.9(5) . . ?
C40A O1 Li1 115.7(2) . . ?
C32 C15 C14 120.80(14) . . ?
C32 C15 C16 117.25(14) . . ?
C16 C15 C14 121.94(15) . . ?
C31 C30 C13 120.78(13) . . ?
C29 C30 C13 122.22(14) . . ?
C29 C30 C31 116.99(15) . . ?
Ni1 C7 Li1 72.52(9) . . ?
C8 C7 Ni1 120.66(12) . . ?
C8 C7 Li1 109.88(13) . . ?
C12 C7 Ni1 126.01(13) . . ?
C12 C7 C8 113.04(15) . . ?
C12 C7 Li1 95.14(13) . . ?
C24 C35 C36 120.25(14) . . ?
C24 C35 C34 119.97(14) . . ?
C34 C35 C36 119.78(14) . . ?
C27 C36 C35 119.01(15) . . ?
C31 C36 C35 120.31(13) . . ?
C31 C36 C27 120.68(14) . . ?
C15 C32 C31 119.89(13) . . ?
C33 C32 C15 120.79(13) . . ?
C33 C32 C31 119.32(14) . . ?
C26 C27 C36 119.02(15) . . ?
C28 C27 C36 117.75(15) . . ?
C28 C27 C26 123.23(15) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.74(16) . . ?
C35 C24 C25 119.00(15) . . ?
C23 C24 C35 118.77(16) . . ?
C23 C24 C25 122.23(17) . . ?
Ni1 C13 H13 116.8 . . ?
C30 C13 Ni1 108.32(10) . . ?
C30 C13 H13 116.8 . . ?
C30 C13 C14 119.15(14) . . ?
C14 C13 Ni1 69.34(9) . . ?
C14 C13 H13 116.8 . . ?
Ni1 C1 Li1 73.10(9) . . ?
C6 C1 Ni1 124.22(12) . . ?
C6 C1 Li1 103.29(13) . . ?
C2 C1 Ni1 122.70(12) . . ?
C2 C1 C6 113.07(15) . . ?
C2 C1 Li1 94.27(13) . . ?
C30 C31 C32 119.44(14) . . ?
C36 C31 C30 120.58(13) . . ?
C36 C31 C32 119.96(13) . . ?
C32 C33 C34 120.51(13) . . ?
C32 C33 C18 120.29(15) . . ?
C18 C33 C34 119.17(14) . . ?
Ni1 C14 H14 116.3 . . ?
C15 C14 Ni1 112.00(11) . . ?
C15 C14 C13 119.07(15) . . ?
C15 C14 H14 116.3 . . ?
C13 C14 Ni1 67.70(9) . . ?
C13 C14 H14 116.3 . . ?
C15 C16 H16 119 . . ?
C17 C16 C15 121.95(16) . . ?
C17 C16 H16 119 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.83(16) . . ?
C25 C26 H26 119.1 . . ?
C35 C34 C33 119.86(14) . . ?
C21 C34 C35 119.57(16) . . ?
C21 C34 C33 120.57(15) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.23(15) . . ?
C28 C29 H29 118.9 . . ?
C34 C21 C20 118.42(17) . . ?
C22 C21 C34 118.96(16) . . ?
C22 C21 C20 122.62(16) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.17(17) . . ?
C9 C8 H8 117.9 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.43(18) . . ?
C22 C23 H23 119.3 . . ?
C17 C18 C33 118.00(15) . . ?
C17 C18 C19 123.67(15) . . ?
C19 C18 C33 118.33(17) . . ?
C7 C12 H12 118.4 . . ?
C11 C12 C7 123.20(17) . . ?
C11 C12 H12 118.4 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.53(14) . . ?
C29 C28 H28 119.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.25(16) . . ?
C23 C22 H22 119.4 . . ?
C1 C6 H6 118.3 . . ?
C5 C6 C1 123.49(17) . . ?
C5 C6 H6 118.3 . . ?
C1 C2 H2 118 . . ?
C1 C2 Li1 54.95(11) . . ?
C3 C2 C1 123.96(16) . . ?
C3 C2 H2 118 . . ?
C3 C2 Li1 120.74(15) . . ?
Li1 C2 H2 93.9 . . ?
C16 C17 C18 121.49(15) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
O2 C44 H44A 110.6 . . ?
O2 C44 H44B 110.6 . . ?
O2 C44 C43 105.88(15) . . ?
H44A C44 H44B 108.7 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C44 C43 H43A 111.5 . . ?
C44 C43 H43B 111.5 . . ?
C44 C43 C42 101.53(16) . . ?
H43A C43 H43B 109.3 . . ?
C42 C43 H43A 111.5 . . ?
C42 C43 H43B 111.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.24(18) . . ?
C4 C3 H3 119.9 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.72(18) . . ?
C10 C11 H11 119.6 . . ?
O3 C45 H45A 110.7 . . ?
O3 C45 H45B 110.7 . . ?
O3 C45 C46 105.45(16) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.28(16) . . ?
C19 C20 H20 119.4 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.56(17) . . ?
C9 C10 H10 120.7 . . ?
O4 C49 H49A 111.7 . . ?
O4 C49 H49B 111.7 . . ?
O4 C49 H49C 109.1 . . ?
O4 C49 H49D 109.1 . . ?
O4 C49 C50 100.4(2) . . ?
H49A C49 H49B 109.5 . . ?
H49C C49 H49D 107.8 . . ?
C50 C49 H49A 111.7 . . ?
C50 C49 H49B 111.7 . . ?
C50A C49 O4 112.4(3) . . ?
C50A C49 H49C 109.1 . . ?
C50A C49 H49D 109.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.31(18) . . ?
C10 C9 H9 119.8 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.14(16) . . ?
C20 C19 H19 118.9 . . ?
H59A C59 H59B 108.8 . . ?
C60 C59 H59A 110.6 . . ?
C60 C59 H59B 110.6 . . ?
C58 C59 H59A 110.6 . . ?
C58 C59 H59B 110.6 . . ?
C58 C59 C60 105.48(17) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.41(17) . . ?
C5 C4 H4 120.8 . . ?
O2 C41 H41A 110.5 . . ?
O2 C41 H41B 110.5 . . ?
O2 C41 C42 106.01(16) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 112.2 . . ?
O4 C52 H52D 112.2 . . ?
O4 C52 C51A 97.8(3) . . ?
H52A C52 H52B 108 . . ?
H52C C52 H52D 109.8 . . ?
C51 C52 O4 110.9(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51A C52 H52C 112.2 . . ?
C51A C52 H52D 112.2 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.81(18) . . ?
C4 C5 H5 119.6 . . ?
O6 C60 C59 105.05(17) . . ?
O6 C60 H60A 110.7 . . ?
O6 C60 H60B 110.7 . . ?
C59 C60 H60A 110.7 . . ?
C59 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
C45 C46 H46A 111 . . ?
C45 C46 H46B 111 . . ?
C45 C46 C47 103.61(19) . . ?
H46A C46 H46B 109 . . ?
C47 C46 H46A 111 . . ?
C47 C46 H46B 111 . . ?
O5 C53 H53A 110.5 . . ?
O5 C53 H53B 110.5 . . ?
O5 C53 H53C 110.4 . . ?
O5 C53 H53D 110.4 . . ?
O5 C53 C54 106.0(3) . . ?
O5 C53 C54A 106.8(8) . . ?
H53A C53 H53B 108.7 . . ?
H53C C53 H53D 108.6 . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C54A C53 H53C 110.4 . . ?
C54A C53 H53D 110.4 . . ?
C43 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C41 C42 C43 101.58(17) . . ?
C41 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
O5 C56 H56A 110.6 . . ?
O5 C56 H56B 110.6 . . ?
O5 C56 H56C 111.9 . . ?
O5 C56 H56D 111.9 . . ?
O5 C56 C55 105.7(2) . . ?
O5 C56 C55A 99.3(6) . . ?
H56A C56 H56B 108.7 . . ?
H56C C56 H56D 109.6 . . ?
C55 C56 H56A 110.6 . . ?
C55 C56 H56B 110.6 . . ?
C55A C56 H56C 111.9 . . ?
C55A C56 H56D 111.9 . . ?
O6 C57 H57A 110.6 . . ?
O6 C57 H57B 110.6 . . ?
O6 C57 C58 105.6(2) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
O1 C37 H37A 108.9 . . ?
O1 C37 H37B 108.9 . . ?
O1 C37 H37C 111.4 . . ?
O1 C37 H37D 111.4 . . ?
O1 C37 C38 113.4(5) . . ?
O1 C37 C38A 101.9(3) . . ?
H37A C37 H37B 107.7 . . ?
H37C C37 H37D 109.3 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C38A C37 H37C 111.4 . . ?
C38A C37 H37D 111.4 . . ?
O1 C40 H40A 110.3 . . ?
O1 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
C39 C40 O1 107.3(7) . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C59 C58 H58A 111 . . ?
C59 C58 H58B 111 . . ?
C59 C58 H58C 110.9 . . ?
C59 C58 H58D 110.9 . . ?
C57 C58 C59 104.0(2) . . ?
C57 C58 H58A 111 . . ?
C57 C58 H58B 111 . . ?
H58A C58 H58B 109 . . ?
H58C C58 H58D 108.9 . . ?
C57A C58 C59 104.2(5) . . ?
C57A C58 H58C 110.9 . . ?
C57A C58 H58D 110.9 . . ?
C40 C39 H39A 112.1 . . ?
C40 C39 H39B 112.1 . . ?
C40 C39 C38 98.6(7) . . ?
H39A C39 H39B 109.7 . . ?
C38 C39 H39A 112.1 . . ?
C38 C39 H39B 112.1 . . ?
C53 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
C53 C54 C55 103.3(4) . . ?
H54A C54 H54B 109.1 . . ?
C55 C54 H54A 111.1 . . ?
C55 C54 H54B 111.1 . . ?
O3 C48 H48A 111.4 . . ?
O3 C48 H48B 111.4 . . ?
O3 C48 C47 102.0(3) . . ?
H48A C48 H48B 109.2 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C46 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
C46 C47 H47C 109.7 . . ?
C46 C47 H47D 109.7 . . ?
C48 C47 C46 104.9(2) . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
H47A C47 H47B 108.8 . . ?
H47C C47 H47D 108.2 . . ?
C48A C47 C46 109.7(4) . . ?
C48A C47 H47C 109.7 . . ?
C48A C47 H47D 109.7 . . ?
C52 C51 H51A 111.9 . . ?
C52 C51 H51B 111.9 . . ?
C52 C51 C50 99.1(4) . . ?
H51A C51 H51B 109.6 . . ?
C50 C51 H51A 111.9 . . ?
C50 C51 H51B 111.9 . . ?
C49 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
C51 C50 C49 105.3(3) . . ?
C51 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C56 C55 C54 99.3(4) . . ?
C56 C55 H55A 111.9 . . ?
C56 C55 H55B 111.9 . . ?
C54 C55 H55A 111.9 . . ?
C54 C55 H55B 111.9 . . ?
H55A C55 H55B 109.6 . . ?
C37 C38 C39 97.8(7) . . ?
C37 C38 H38A 112.2 . . ?
C37 C38 H38B 112.2 . . ?
C39 C38 H38A 112.2 . . ?
C39 C38 H38B 112.2 . . ?
H38A C38 H38B 109.8 . . ?
O4 Li2 O5 105.10(14) . . ?
O4 Li2 O6 110.04(16) . . ?
O5 Li2 O6 104.46(14) . . ?
O3 Li2 O4 114.59(15) . . ?
O3 Li2 O5 116.96(17) . . ?
O3 Li2 O6 105.19(15) . . ?
Ni1 Li1 C2 68.32(8) . . ?
O2 Li1 Ni1 113.72(14) . . ?
O2 Li1 C7 124.33(16) . . ?
O2 Li1 C1 118.18(15) . . ?
O2 Li1 C2 138.50(14) . . ?
O1 Li1 Ni1 149.79(16) . . ?
O1 Li1 O2 96.49(14) . . ?
O1 Li1 C7 115.19(15) . . ?
O1 Li1 C1 117.60(16) . . ?
O1 Li1 C2 89.14(13) . . ?
C7 Li1 Ni1 47.64(7) . . ?
C7 Li1 C2 88.85(11) . . ?
C1 Li1 Ni1 47.92(7) . . ?
C1 Li1 C7 87.10(12) . . ?
C1 Li1 C2 30.78(7) . . ?
C37 C38A H38C 110.6 . . ?
C37 C38A H38D 110.6 . . ?
H38C C38A H38D 108.7 . . ?
C39A C38A C37 105.9(3) . . ?
C39A C38A H38C 110.6 . . ?
C39A C38A H38D 110.6 . . ?
C38A C39A H39C 111.3 . . ?
C38A C39A H39D 111.3 . . ?
H39C C39A H39D 109.2 . . ?
C40A C39A C38A 102.5(4) . . ?
C40A C39A H39C 111.3 . . ?
C40A C39A H39D 111.3 . . ?
O1 C40A C39A 101.8(3) . . ?
O1 C40A H40C 111.4 . . ?
O1 C40A H40D 111.4 . . ?
C39A C40A H40C 111.4 . . ?
C39A C40A H40D 111.4 . . ?
H40C C40A H40D 109.3 . . ?
O6 C57A H57C 110.9 . . ?
O6 C57A H57D 110.9 . . ?
C58 C57A O6 104.4(8) . . ?
C58 C57A H57C 110.9 . . ?
C58 C57A H57D 110.9 . . ?
H57C C57A H57D 108.9 . . ?
C49 C50A H50C 112.7 . . ?
C49 C50A H50D 112.7 . . ?
C49 C50A C51A 95.1(5) . . ?
H50C C50A H50D 110.2 . . ?
C51A C50A H50C 112.7 . . ?
C51A C50A H50D 112.7 . . ?
C52 C51A H51C 111.1 . . ?
C52 C51A H51D 111.1 . . ?
C50A C51A C52 103.2(5) . . ?
C50A C51A H51C 111.1 . . ?
C50A C51A H51D 111.1 . . ?
H51C C51A H51D 109.1 . . ?
O3 C48A H48C 109.9 . . ?
O3 C48A H48D 109.9 . . ?
C47 C48A O3 108.9(6) . . ?
C47 C48A H48C 109.9 . . ?
C47 C48A H48D 109.9 . . ?
H48C C48A H48D 108.3 . . ?
C56 C55A H55C 111.4 . . ?
C56 C55A H55D 111.4 . . ?
H55C C55A H55D 109.3 . . ?
C54A C55A C56 101.6(11) . . ?
C54A C55A H55C 111.4 . . ?
C54A C55A H55D 111.4 . . ?
C53 C54A H54C 112.7 . . ?
C53 C54A H54D 112.7 . . ?
C55A C54A C53 95.2(12) . . ?
C55A C54A H54C 112.7 . . ?
C55A C54A H54D 112.7 . . ?
H54C C54A H54D 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C7 C8 C9 173.02(13) . . . . ?
Ni1 C7 C12 C11 -172.88(14) . . . . ?
Ni1 C13 C14 C15 103.61(14) . . . . ?
Ni1 C1 C6 C5 -178.72(16) . . . . ?
Ni1 C1 C2 C3 178.92(15) . . . . ?
Ni1 C1 C2 Li1 72.64(12) . . . . ?
O4 C49 C50 C51 -31.0(5) . . . . ?
O4 C49 C50A C51A 40.2(7) . . . . ?
O4 C52 C51 C50 -31.5(6) . . . . ?
O4 C52 C51A C50A 35.7(7) . . . . ?
O2 C44 C43 C42 32.03(18) . . . . ?
O2 C41 C42 C43 33.4(2) . . . . ?
O5 C53 C54 C55 -21.3(6) . . . . ?
O5 C53 C54A C55A 50.9(16) . . . . ?
O5 C56 C55 C54 -40.0(6) . . . . ?
O5 C56 C55A C54A 32.8(17) . . . . ?
O3 C45 C46 C47 18.2(3) . . . . ?
O3 C48 C47 C46 -31.3(5) . . . . ?
O6 C57 C58 C59 28.0(3) . . . . ?
O1 C37 C38 C39 -45.0(12) . . . . ?
O1 C37 C38A C39A 0.1(7) . . . . ?
O1 C40 C39 C38 -34.8(10) . . . . ?
C15 C32 C31 C30 1.9(2) . . . . ?
C15 C32 C31 C36 -179.55(13) . . . . ?
C15 C32 C33 C34 175.95(13) . . . . ?
C15 C32 C33 C18 -2.1(2) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C30 C13 C14 Ni1 -100.04(14) . . . . ?
C30 C13 C14 C15 3.6(2) . . . . ?
C30 C29 C28 C27 0.1(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C7 C12 C11 C10 -0.1(3) . . . . ?
C35 C36 C27 C26 2.8(2) . . . . ?
C35 C36 C27 C28 -177.62(13) . . . . ?
C35 C36 C31 C30 -178.01(13) . . . . ?
C35 C36 C31 C32 3.5(2) . . . . ?
C35 C24 C23 C22 -2.0(2) . . . . ?
C35 C34 C21 C22 -1.8(2) . . . . ?
C35 C34 C21 C20 178.18(14) . . . . ?
C36 C35 C24 C25 2.3(2) . . . . ?
C36 C35 C24 C23 -177.86(14) . . . . ?
C36 C35 C34 C33 0.7(2) . . . . ?
C36 C35 C34 C21 179.75(13) . . . . ?
C36 C27 C26 C25 0.5(2) . . . . ?
C36 C27 C28 C29 -3.6(2) . . . . ?
C32 C15 C14 Ni1 66.47(16) . . . . ?
C32 C15 C14 C13 -9.4(2) . . . . ?
C32 C15 C16 C17 -4.2(2) . . . . ?
C32 C33 C34 C35 3.7(2) . . . . ?
C32 C33 C34 C21 -175.29(14) . . . . ?
C32 C33 C18 C17 -2.0(2) . . . . ?
C32 C33 C18 C19 177.61(14) . . . . ?
C27 C36 C31 C30 1.7(2) . . . . ?
C27 C36 C31 C32 -176.78(13) . . . . ?
C25 C24 C23 C22 177.77(16) . . . . ?
C24 C35 C36 C27 -4.2(2) . . . . ?
C24 C35 C36 C31 175.51(13) . . . . ?
C24 C35 C34 C33 -179.10(13) . . . . ?
C24 C35 C34 C21 -0.1(2) . . . . ?
C24 C25 C26 C27 -2.4(2) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C13 C30 C31 C36 173.72(13) . . . . ?
C13 C30 C31 C32 -7.8(2) . . . . ?
C13 C30 C29 C28 -174.52(15) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C31 C30 C13 Ni1 -71.07(15) . . . . ?
C31 C30 C13 C14 5.0(2) . . . . ?
C31 C30 C29 C28 4.3(2) . . . . ?
C31 C36 C27 C26 -176.91(13) . . . . ?
C31 C36 C27 C28 2.7(2) . . . . ?
C31 C32 C33 C34 -4.5(2) . . . . ?
C31 C32 C33 C18 177.41(13) . . . . ?
C33 C32 C31 C30 -177.59(13) . . . . ?
C33 C32 C31 C36 0.9(2) . . . . ?
C33 C34 C21 C22 177.21(14) . . . . ?
C33 C34 C21 C20 -2.8(2) . . . . ?
C33 C18 C17 C16 3.0(2) . . . . ?
C33 C18 C19 C20 -1.9(3) . . . . ?
C14 C15 C32 C31 6.7(2) . . . . ?
C14 C15 C32 C33 -173.77(14) . . . . ?
C14 C15 C16 C17 174.67(16) . . . . ?
C16 C15 C32 C31 -174.42(13) . . . . ?
C16 C15 C32 C33 5.1(2) . . . . ?
C16 C15 C14 Ni1 -112.35(15) . . . . ?
C16 C15 C14 C13 171.75(15) . . . . ?
C26 C27 C28 C29 175.97(15) . . . . ?
C26 C25 C24 C35 1.0(2) . . . . ?
C26 C25 C24 C23 -178.79(16) . . . . ?
C34 C35 C36 C27 175.94(13) . . . . ?
C34 C35 C36 C31 -4.3(2) . . . . ?
C34 C35 C24 C25 -177.81(14) . . . . ?
C34 C35 C24 C23 2.0(2) . . . . ?
C34 C33 C18 C17 179.92(14) . . . . ?
C34 C33 C18 C19 -0.5(2) . . . . ?
C34 C21 C22 C23 1.8(3) . . . . ?
C34 C21 C20 C19 0.5(3) . . . . ?
C29 C30 C13 Ni1 107.66(14) . . . . ?
C29 C30 C13 C14 -176.28(14) . . . . ?
C29 C30 C31 C36 -5.1(2) . . . . ?
C29 C30 C31 C32 173.43(13) . . . . ?
C21 C20 C19 C18 1.9(3) . . . . ?
C8 C7 C12 C11 0.9(2) . . . . ?
C18 C33 C34 C35 -178.21(13) . . . . ?
C18 C33 C34 C21 2.8(2) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?
C28 C27 C26 C25 -179.04(16) . . . . ?
C22 C21 C20 C19 -179.54(17) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C2 Li1 -106.40(16) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C17 C18 C19 C20 177.71(17) . . . . ?
C44 O2 C41 C42 -13.9(2) . . . . ?
C44 C43 C42 C41 -39.30(19) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C11 C10 C9 C8 0.2(3) . . . . ?
C45 O3 C48 C47 43.9(5) . . . . ?
C45 O3 Li2 O4 5.3(3) . . . . ?
C45 O3 Li2 O5 -118.3(2) . . . . ?
C45 O3 Li2 O6 126.3(2) . . . . ?
C45 O3 C48A C47 -11.4(13) . . . . ?
C45 C46 C47 C48 8.2(4) . . . . ?
C45 C46 C47 C48A -27.2(10) . . . . ?
C20 C21 C22 C23 -178.16(17) . . . . ?
C49 O4 C52 C51 12.9(4) . . . . ?
C49 O4 C52 C51A -11.8(4) . . . . ?
C49 C50A C51A C52 -44.7(7) . . . . ?
C19 C18 C17 C16 -176.59(17) . . . . ?
C59 C58 C57A O6 -36.8(11) . . . . ?
C41 O2 C44 C43 -11.83(19) . . . . ?
C52 O4 C49 C50 11.6(3) . . . . ?
C52 O4 C49 C50A -18.7(4) . . . . ?
C52 C51 C50 C49 37.7(6) . . . . ?
C60 O6 C57 C58 -40.2(3) . . . . ?
C60 O6 C57A C58 26.7(11) . . . . ?
C60 C59 C58 C57 -6.6(3) . . . . ?
C60 C59 C58 C57A 34.9(8) . . . . ?
C46 C47 C48A O3 23.7(13) . . . . ?
C53 O5 C56 C55 28.8(4) . . . . ?
C53 O5 C56 C55A -1.1(9) . . . . ?
C53 C54 C55 C56 37.0(7) . . . . ?
C56 O5 C53 C54 -3.6(4) . . . . ?
C56 O5 C53 C54A -31.1(7) . . . . ?
C56 C55A C54A C53 -48.3(17) . . . . ?
C57 O6 C60 C59 35.0(2) . . . . ?
C37 O1 C40 C39 9.8(10) . . . . ?
C37 O1 C40A C39A 40.7(6) . . . . ?
C37 C38A C39A C40A 22.6(6) . . . . ?
C40 O1 C37 C38 22.7(11) . . . . ?
C40 C39 C38 C37 45.1(10) . . . . ?
C58 C59 C60 O6 -17.4(2) . . . . ?
C48 O3 C45 C46 -39.5(4) . . . . ?
C48 O3 Li2 O4 -172.6(4) . . . . ?
C48 O3 Li2 O5 63.7(4) . . . . ?
C48 O3 Li2 O6 -51.6(4) . . . . ?
Li2 O4 C49 C50 -163.1(3) . . . . ?
Li2 O4 C49 C50A 166.5(4) . . . . ?
Li2 O4 C52 C51 -171.5(3) . . . . ?
Li2 O4 C52 C51A 163.9(4) . . . . ?
Li2 O5 C53 C54 170.5(4) . . . . ?
Li2 O5 C53 C54A 143.1(7) . . . . ?
Li2 O5 C56 C55 -145.1(3) . . . . ?
Li2 O5 C56 C55A -175.0(8) . . . . ?
Li2 O3 C45 C46 142.3(2) . . . . ?
Li2 O3 C48 C47 -137.6(3) . . . . ?
Li2 O3 C48A C47 -167.6(9) . . . . ?
Li2 O6 C60 C59 -160.33(17) . . . . ?
Li2 O6 C57 C58 154.5(2) . . . . ?
Li2 O6 C57A C58 -175.2(6) . . . . ?
Li1 O2 C44 C43 -161.71(15) . . . . ?
Li1 O2 C41 C42 137.45(17) . . . . ?
Li1 O1 C37 C38 168.6(8) . . . . ?
Li1 O1 C37 C38A 139.4(4) . . . . ?
Li1 O1 C40 C39 -140.4(7) . . . . ?
Li1 O1 C40A C39A -126.4(4) . . . . ?
Li1 C7 C8 C9 -106.01(18) . . . . ?
Li1 C7 C12 C11 115.02(18) . . . . ?
Li1 C1 C6 C5 -100.3(2) . . . . ?
Li1 C1 C2 C3 106.3(2) . . . . ?
Li1 C2 C3 C4 65.5(3) . . . . ?
C38A C39A C40A O1 -36.4(5) . . . . ?
C40A O1 C37 C38A -25.2(7) . . . . ?
C57A O6 C60 C59 -4.5(7) . . . . ?
C48A O3 C45 C46 -6.0(7) . . . . ?
C48A O3 Li2 O4 152.0(7) . . . . ?
C48A O3 Li2 O5 28.4(7) . . . . ?
C48A O3 Li2 O6 -87.0(7) . . . . ?


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


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

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

data_23eh309_amb-1221
_database_code_depnum_ccdc_archive 'CCDC 2326100'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H61 Li2 N Ni O5'
_chemical_formula_sum            'C45 H61 Li2 N Ni O5'
_chemical_formula_weight         768.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C180  H244  Li8  N4  Ni4  O20  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Ni Ni -3.0029 0.5091 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.61066(4)
_cell_length_b                   10.14415(4)
_cell_length_c                   39.27151(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.5490(4)
_cell_angle_gamma                90
_cell_volume                     4213.72(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59561
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      80.6230
_cell_measurement_theta_min      4.4070
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.0955
1 1 -1 0.0485
1 0 1 0.0816
-1 -1 0 0.0928
0 -1 1 0.0591
0 1 -1 0.0166
1 1 1 0.0591
0 -1 0 0.0650
1 -1 1 0.0773
0 -1 -1 0.0750
1 -1 0 0.0820
-1 1 0 0.1068
0 1 1 0.0395
1 -1 -1 0.0845
-1 1 1 0.1047
1 0 0 0.0905
0 0 1 0.0713
0 0 -1 0.0888
-1 0 1 0.1378
1 0 -1 0.0937
4 1 -21 0.0852
-5 -1 19 0.1007

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 -1.0003 0.9993 0.0520 -0.1519 -0.1384
1.0001 1.0003 -0.9993 -0.0520 0.1519 0.1384
0.9996 -0.0002 0.9991 0.0124 -0.0059 0.1532
-1.0000 -1.0000 -0.0007 0.0758 -0.1238 -0.1523
-0.0004 -1.0003 0.9984 0.0882 -0.1297 0.0009
0.0004 1.0003 -0.9984 -0.0882 0.1297 -0.0009
1.0000 0.9998 1.0007 -0.0996 0.0957 0.1662
-0.0003 -1.0000 -0.0016 0.1120 -0.1017 -0.0130
0.9993 -1.0002 0.9975 0.1244 -0.1076 0.1402
-0.0003 -0.9997 -1.0016 0.1359 -0.0736 -0.0269
0.9994 -1.0000 -0.0025 0.1483 -0.0795 0.1263
-0.9994 1.0000 0.0025 -0.1483 0.0795 -0.1263
0.0003 0.9997 1.0016 -0.1359 0.0736 0.0269
0.9994 -0.9997 -1.0025 0.1721 -0.0515 0.1123
-0.9994 0.9997 1.0025 -0.1721 0.0515 -0.1123
0.9997 0.0000 -0.0009 0.0362 0.0221 0.1393
-0.0000 -0.0003 1.0000 -0.0238 -0.0281 0.0139
0.0000 0.0003 -1.0000 0.0238 0.0281 -0.0139
-0.9997 -0.0003 1.0009 -0.0601 -0.0502 -0.1254
0.9997 0.0003 -1.0009 0.0601 0.0502 0.1254
4.0000 1.0057 -21.0022 0.5333 0.7796 0.2781
-4.9996 -1.0052 19.0030 -0.5219 -0.7456 -0.4452

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            87197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  19.00   0.50    0.80    --  -50.83  96.00 104.00  194
  2  ω     -7.00  78.00   0.50    0.80    --   50.83 -96.00  -4.00  170
  3  ω   -160.00 -84.00   0.50    3.40    --  -90.00 -96.00  -4.00  152
  4  ω    -79.00 -20.00   0.50    3.40    --  -90.00  96.00 104.00  118
  5  ω     42.00 105.00   0.50    3.40    --  111.50 -96.00  -4.00  126
  6  ω    106.00 178.00   0.50    3.40    --  111.50  96.00 104.00  144
  7  ω    -99.00 -44.00   0.50    0.80    --  -50.83   0.00 -90.00  110
  8  ω    -26.00  21.00   0.50    0.80    --  -50.83  19.00 -60.00   94
  9  ω    -43.00  20.00   0.50    0.80    --  -50.83  38.00  60.00  126
 10  ω    -43.00  20.00   0.50    0.80    --  -50.83  38.00 -90.00  126
 11  ω    -26.00  21.00   0.50    0.80    --  -50.83  19.00  30.00   94
 12  ω   -119.00 -73.00   0.50    0.80    --  -50.83-125.00  60.00   92
 13  ω   -119.00 -73.00   0.50    0.80    --  -50.83-125.00-180.00   92
 14  ω    -20.00  63.00   0.50    0.80    --   50.83 -57.00  60.00  166
 15  ω    -51.00 -18.00   0.50    3.40    --  -90.00  45.00  30.00   66
 16  ω    -51.00 -18.00   0.50    3.40    --  -90.00  45.00 -60.00   66
 17  ω   -138.00 -83.00   0.50    3.40    --  -90.00   0.00-120.00  110
 18  ω    104.00 178.00   0.50    3.40    --  111.50  45.00  90.00  148
 19  ω     41.00  71.00   0.50    3.40    --  111.50 -61.00   0.00   60
 20  ω     41.00  71.00   0.50    3.40    --  111.50 -61.00 -30.00   60
 21  ω     42.00 113.00   0.50    3.40    --  111.50-126.00   3.67  142
 22  ω     41.00 106.00   0.50    3.40    --  111.50 -94.00 150.00  130
 23  ω     41.00  71.00   0.50    3.40    --  111.50 -61.00 -90.00   60
 24  ω     41.00  71.00   0.50    3.40    --  111.50 -61.00 150.00   60
 25  ω     95.00 178.00   0.50    3.40    --  111.50 125.00  60.00  166
 26  ω    107.00 178.00   0.50    3.40    --  111.50  15.00  90.00  142
 27  ω     43.00 108.00   0.50    3.40    --  111.50-110.00  57.18  130
 28  ω     43.00 111.00   0.50    3.40    --  111.50-125.00-120.00  136
 29  ω     41.00 105.00   0.50    3.40    --  111.50 -77.00  60.00  128
 30  ω    107.00 178.00   0.50    3.40    --  111.50  15.00 -60.00  142
 31  ω     41.00  71.00   0.50    3.40    --  111.50 -61.00  60.00   60
 32  ω    107.00 178.00   0.50    3.40    --  111.50  15.00-150.00  142
 33  ω     92.00 178.00   0.50    3.40    --  111.50  77.00  90.00  172
 34  ω     44.00 111.00   0.50    3.40    --  111.50-125.00 -30.00  134
 35  ω     43.00  86.00   0.50    3.40    --  111.50-125.00  90.00   86
 36  ω     45.00 106.00   0.50    3.40    --  111.50-102.00 137.61  122
 37  ω     45.00  70.00   0.50    3.40    --  111.50 -61.00-120.00   50
 38  ω    136.00 163.00   0.50    3.40    --  111.50 125.00  30.00   54
 39  ω     99.00 170.00   0.50    3.40    --  111.50  61.00-120.00  142
 40  ω     46.00  72.00   0.50    3.40    --  111.50 -77.00   0.00   52
 41  ω    107.00 178.00   0.50    3.40    --  111.50  15.00-120.00  142
 42  ω     83.00 108.00   0.50    3.40    --  111.50-110.00  99.66   50
 43  ω     86.00 111.00   0.50    3.40    --  111.50-125.00 150.00   50
 44  ω     83.00 108.00   0.50    3.40    --  111.50-108.00 -15.26   50
 45  ω     47.00  81.00   0.50    3.40    --  111.50-125.00 150.00   68
 46  ω     42.00 101.00   0.50    3.40    --  111.50 -94.00-180.00  118
 47  ω     51.00 108.00   0.50    3.40    --  111.50-106.00  79.36  114
 48  ω     45.00 109.00   0.50    3.40    --  111.50-113.00 -80.83  128
 49  ω     77.00 103.00   0.50    3.40    --  111.50 -94.00-150.00   52
 50  ω     74.00 106.00   0.50    3.40    --  111.50 -94.00-120.00   64
 51  ω     98.00 176.00   0.50    3.40    --  111.50  61.00 -60.00  156
 52  ω     46.00  77.00   0.50    3.40    --  111.50-110.00  99.66   62
 53  ω     46.00  86.00   0.50    3.40    --  111.50-125.00 -90.00   80
 54  ω    108.00 173.00   0.50    3.40    --  111.50  30.00 120.00  130
 55  ω     63.00 118.00   0.50    3.40    --  111.50   0.00  90.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0362298000
_diffrn_orient_matrix_UB_12      -0.1120022000
_diffrn_orient_matrix_UB_13      -0.0238564000
_diffrn_orient_matrix_UB_21      0.0221152000
_diffrn_orient_matrix_UB_22      0.1017165000
_diffrn_orient_matrix_UB_23      -0.0280372000
_diffrn_orient_matrix_UB_31      0.1393310000
_diffrn_orient_matrix_UB_32      0.0129511000
_diffrn_orient_matrix_UB_33      0.0139164000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8185
_reflns_number_total             8616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+2.0158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C26(H26A,H26B), C34(H34A,H34B), C36(H36A,H36B), C30(H30A,
 H30B), C38(H38A,H38B), C41(H41A,H41B), C33(H33A,H33B), C39(H39A,H39B),
 C29(H29A,H29B), C35(H35A,H35B), C40(H40A,H40B), C31(H31A,H31B), C42(H42A,H42B),
  C45(H45A,H45B), C32(H32A,H32B), C27(H27A,H27B), C43(H43A,H43B), C28(H28A,
 H28B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C7(H7), C21(H21), C12(H12), C3(H3), C24(H24), C10(H10),
 C5(H5), C11(H11), C6(H6), C23(H23), C22(H22), C4(H4), C17(H17), C19(H19),
 C15(H15), C18(H18), C16(H16)
;
_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
Ni1 Ni 0.78829(2) 0.22303(2) 0.38291(2) 0.02486(8) Uani 1 1 d . . . . .
O3 O 0.75134(10) 0.51764(11) 0.32735(3) 0.0364(2) Uani 1 1 d . . . . .
O2 O 0.47517(10) 0.49415(12) 0.33638(3) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.53298(11) 0.34616(12) 0.27544(3) 0.0382(2) Uani 1 1 d . . . . .
O5 O 0.73819(11) -0.01756(12) 0.44792(3) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.68135(10) 0.19869(11) 0.34047(3) 0.0249(2) Uani 1 1 d . . . . .
O4 O 0.86206(11) 0.20020(14) 0.49206(3) 0.0456(3) Uani 1 1 d . . . . .
C8 C 0.57769(12) 0.11385(14) 0.34101(3) 0.0253(3) Uani 1 1 d . . . . .
C1 C 0.80367(12) 0.14363(13) 0.33892(3) 0.0257(3) Uani 1 1 d . . . . .
H1 H 0.803928 0.045090 0.339657 0.031 Uiso 1 1 calc R U . . .
C2 C 0.88905(13) 0.19835(14) 0.31437(4) 0.0271(3) Uani 1 1 d . . . . .
C20 C 0.69801(13) 0.31874(15) 0.41707(3) 0.0283(3) Uani 1 1 d . . . . .
C13 C 0.46660(13) 0.16010(15) 0.35461(4) 0.0301(3) Uani 1 1 d . . . . .
H13 H 0.466089 0.245321 0.364628 0.036 Uiso 1 1 calc R U . . .
C9 C 0.57326(14) -0.01236(15) 0.32642(4) 0.0311(3) Uani 1 1 d . . . . .
H9 H 0.646167 -0.046590 0.316963 0.037 Uiso 1 1 calc R U . . .
C7 C 0.84427(14) 0.26983(15) 0.28539(4) 0.0323(3) Uani 1 1 d . . . . .
H7 H 0.755794 0.281687 0.280676 0.039 Uiso 1 1 calc R U . . .
C14 C 0.95452(13) 0.19055(16) 0.40486(4) 0.0308(3) Uani 1 1 d . . . . .
C25 C 0.58246(14) 0.28261(15) 0.43027(4) 0.0312(3) Uani 1 1 d . . . . .
C21 C 0.74142(15) 0.44476(16) 0.42803(4) 0.0367(3) Uani 1 1 d . . . . .
H21 H 0.821226 0.473400 0.421464 0.044 Uiso 1 1 calc R U . . .
C12 C 0.35834(14) 0.08335(18) 0.35360(4) 0.0376(3) Uani 1 1 d . . . . .
H12 H 0.284786 0.116793 0.362887 0.045 Uiso 1 1 calc R U . . .
C3 C 1.02009(14) 0.17964(16) 0.31950(4) 0.0338(3) Uani 1 1 d . . . . .
H3 H 1.053632 0.129997 0.338636 0.041 Uiso 1 1 calc R U . . .
C24 C 0.51537(14) 0.36502(18) 0.45067(4) 0.0374(3) Uani 1 1 d . . . . .
H24 H 0.438591 0.335169 0.458924 0.045 Uiso 1 1 calc R U . . .
C10 C 0.46384(16) -0.08834(17) 0.32555(4) 0.0395(4) Uani 1 1 d . . . . .
H10 H 0.463093 -0.173469 0.315452 0.047 Uiso 1 1 calc R U . . .
C5 C 1.05596(17) 0.30568(19) 0.26923(4) 0.0445(4) Uani 1 1 d . . . . .
H5 H 1.112304 0.343137 0.254274 0.053 Uiso 1 1 calc R U . . .
C11 C 0.35582(15) -0.04151(18) 0.33922(4) 0.0428(4) Uani 1 1 d . . . . .
H11 H 0.281564 -0.094015 0.338746 0.051 Uiso 1 1 calc R U . . .
C6 C 0.92679(16) 0.32379(18) 0.26339(4) 0.0398(4) Uani 1 1 d . . . . .
H6 H 0.894210 0.373541 0.244170 0.048 Uiso 1 1 calc R U . . .
C23 C 0.55972(16) 0.49006(18) 0.45899(4) 0.0413(4) Uani 1 1 d . . . . .
H23 H 0.512467 0.547945 0.472113 0.050 Uiso 1 1 calc R U . . .
C22 C 0.67454(17) 0.52909(17) 0.44779(5) 0.0430(4) Uani 1 1 d . . . . .
H22 H 0.707578 0.613854 0.453660 0.052 Uiso 1 1 calc R U . . .
C37 C 0.87827(15) 0.50815(16) 0.34304(5) 0.0384(3) Uani 1 1 d . . . . .
H37A H 0.938576 0.487720 0.325785 0.046 Uiso 1 1 calc R U . . .
H37B H 0.884304 0.438606 0.360777 0.046 Uiso 1 1 calc R U . . .
C4 C 1.10168(15) 0.23224(19) 0.29717(5) 0.0423(4) Uani 1 1 d . . . . .
H4 H 1.190058 0.217598 0.301125 0.051 Uiso 1 1 calc R U . . .
C17 C 1.21058(15) 0.1459(2) 0.43156(5) 0.0497(5) Uani 1 1 d . . . . .
H17 H 1.295387 0.131104 0.440364 0.060 Uiso 1 1 calc R U . . .
C19 C 1.00765(15) 0.06396(18) 0.40923(4) 0.0406(4) Uani 1 1 d . . . . .
H19 H 0.956009 -0.010157 0.403096 0.049 Uiso 1 1 calc R U . . .
C26 C 0.47806(17) 0.5615(2) 0.36858(4) 0.0451(4) Uani 1 1 d . . . . .
H26A H 0.514908 0.650625 0.366628 0.054 Uiso 1 1 calc R U . . .
H26B H 0.529968 0.511802 0.386275 0.054 Uiso 1 1 calc R U . . .
C34 C 0.73993(18) 0.64702(17) 0.31346(5) 0.0472(4) Uani 1 1 d . . . . .
H34A H 0.650243 0.674892 0.311121 0.057 Uiso 1 1 calc R U . . .
H34B H 0.773713 0.650263 0.290694 0.057 Uiso 1 1 calc R U . . .
C15 C 1.03859(15) 0.29284(18) 0.41517(5) 0.0416(4) Uani 1 1 d . . . . .
H15 H 1.008736 0.381040 0.413303 0.050 Uiso 1 1 calc R U . . .
C36 C 0.90553(19) 0.64313(18) 0.35882(5) 0.0481(4) Uani 1 1 d . . . . .
H36A H 0.888555 0.643772 0.383250 0.058 Uiso 1 1 calc R U . . .
H36B H 0.994573 0.669012 0.356780 0.058 Uiso 1 1 calc R U . . .
C30 C 0.48690(19) 0.22023(18) 0.26326(5) 0.0465(4) Uani 1 1 d . . . . .
H30A H 0.435391 0.178594 0.280252 0.056 Uiso 1 1 calc R U . . .
H30B H 0.558478 0.161028 0.259321 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6837(2) -0.0844(2) 0.41812(4) 0.0517(5) Uani 1 1 d . . . . .
H38A H 0.733707 -0.163856 0.413472 0.062 Uiso 1 1 calc R U . . .
H38B H 0.682031 -0.025584 0.397968 0.062 Uiso 1 1 calc R U . . .
C18 C 1.13228(17) 0.0416(2) 0.42210(5) 0.0503(5) Uani 1 1 d . . . . .
H18 H 1.163295 -0.046076 0.424346 0.060 Uiso 1 1 calc R U . . .
C16 C 1.16355(16) 0.2718(2) 0.42800(5) 0.0501(4) Uani 1 1 d . . . . .
H16 H 1.216284 0.344965 0.434305 0.060 Uiso 1 1 calc R U . . .
C41 C 0.67846(18) -0.0714(2) 0.47604(4) 0.0481(4) Uani 1 1 d . . . . .
H41A H 0.682630 -0.008572 0.495394 0.058 Uiso 1 1 calc R U . . .
H41B H 0.719798 -0.154790 0.483807 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5326(2) 0.4322(2) 0.24663(5) 0.0549(5) Uani 1 1 d . . . . .
H33A H 0.612342 0.423728 0.235319 0.066 Uiso 1 1 calc R U . . .
H33B H 0.522521 0.525042 0.253661 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5508(2) -0.1224(2) 0.42549(6) 0.0597(5) Uani 1 1 d . . . . .
H39A H 0.487747 -0.068757 0.411699 0.072 Uiso 1 1 calc R U . . .
H39B H 0.534858 -0.216802 0.420364 0.072 Uiso 1 1 calc R U . . .
C29 C 0.34882(17) 0.4928(3) 0.32129(6) 0.0611(6) Uani 1 1 d . . . . .
H29A H 0.327675 0.405108 0.311350 0.073 Uiso 1 1 calc R U . . .
H29B H 0.337778 0.559767 0.302958 0.073 Uiso 1 1 calc R U . . .
C35 C 0.8156(2) 0.7349(2) 0.33821(7) 0.0625(6) Uani 1 1 d . . . . .
H35A H 0.759665 0.781266 0.353282 0.075 Uiso 1 1 calc R U . . .
H35B H 0.863170 0.801156 0.325883 0.075 Uiso 1 1 calc R U . . .
C40 C 0.54464(19) -0.0954(2) 0.46297(6) 0.0593(5) Uani 1 1 d . . . . .
H40A H 0.491665 -0.017080 0.466579 0.071 Uiso 1 1 calc R U . . .
H40B H 0.509241 -0.172013 0.474590 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4075(2) 0.2441(2) 0.23029(5) 0.0583(5) Uani 1 1 d . . . . .
H31A H 0.438278 0.190357 0.211612 0.070 Uiso 1 1 calc R U . . .
H31B H 0.317921 0.221574 0.232793 0.070 Uiso 1 1 calc R U . . .
C42 C 0.7915(2) 0.2786(3) 0.51351(5) 0.0646(6) Uani 1 1 d . . . . .
H42A H 0.741158 0.221771 0.527791 0.078 Uiso 1 1 calc R U . . .
H42B H 0.732976 0.336826 0.499585 0.078 Uiso 1 1 calc R U . . .
C45 C 0.9873(2) 0.1886(3) 0.50728(6) 0.0672(6) Uani 1 1 d . . . . .
H45A H 1.048728 0.197517 0.489726 0.081 Uiso 1 1 calc R U . . .
H45B H 0.999519 0.101390 0.518372 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4213(2) 0.3886(3) 0.22301(6) 0.0712(7) Uani 1 1 d . . . . .
H32A H 0.343954 0.437350 0.227867 0.085 Uiso 1 1 calc R U . . .
H32B H 0.437943 0.403154 0.198841 0.085 Uiso 1 1 calc R U . . .
C27 C 0.3444(2) 0.5712(4) 0.37788(7) 0.0834(8) Uani 1 1 d . . . . .
H27A H 0.332202 0.516968 0.398321 0.100 Uiso 1 1 calc R U . . .
H27B H 0.322726 0.663740 0.382826 0.100 Uiso 1 1 calc R U . . .
C43 C 0.8808(3) 0.3572(4) 0.53505(10) 0.1090(12) Uani 1 1 d . . . . .
H43A H 0.857515 0.357260 0.558964 0.131 Uiso 1 1 calc R U . . .
H43B H 0.882129 0.449310 0.526783 0.131 Uiso 1 1 calc R U . . .
C28 C 0.2670(2) 0.5232(5) 0.34897(9) 0.1183(15) Uani 1 1 d . . . . .
H28A H 0.203723 0.590699 0.341203 0.142 Uiso 1 1 calc R U . . .
H28B H 0.221365 0.442796 0.355321 0.142 Uiso 1 1 calc R U . . .
C44 C 1.0062(3) 0.2938(4) 0.53269(11) 0.1124(13) Uani 1 1 d . . . . .
H44A H 1.068309 0.358896 0.525470 0.135 Uiso 1 1 calc R U . . .
H44B H 1.037792 0.257030 0.555104 0.135 Uiso 1 1 calc R U . . .
Li2 Li 0.6195(2) 0.3801(3) 0.32360(7) 0.0328(5) Uani 1 1 d . . . . .
Li1 Li 0.8135(3) 0.1568(3) 0.44496(7) 0.0374(6) Uani 1 1 d . . . . .
H25 H 0.5470(17) 0.1973(18) 0.4248(5) 0.032(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.9562(11) . ?
Ni1 C1 1.9247(14) . ?
Ni1 C20 1.9655(14) . ?
Ni1 C14 1.9291(14) . ?
Ni1 Li2 3.241(2) . ?
Ni1 Li1 2.521(3) . ?
O3 C37 1.4391(18) . ?
O3 C34 1.423(2) . ?
O3 Li2 1.973(3) . ?
O2 C26 1.436(2) . ?
O2 C29 1.422(2) . ?
O2 Li2 2.015(3) . ?
O1 C30 1.436(2) . ?
O1 C33 1.429(2) . ?
O1 Li2 2.065(3) . ?
O5 C38 1.434(2) . ?
O5 C41 1.425(2) . ?
O5 Li1 1.948(3) . ?
N1 C8 1.3981(17) . ?
N1 C1 1.4187(17) . ?
N1 Li2 2.046(3) . ?
O4 C42 1.415(2) . ?
O4 C45 1.418(2) . ?
O4 Li1 1.931(3) . ?
C8 C13 1.4122(19) . ?
C8 C9 1.402(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.4824(19) . ?
C2 C7 1.400(2) . ?
C2 C3 1.402(2) . ?
C20 C25 1.417(2) . ?
C20 C21 1.414(2) . ?
C20 Li1 2.278(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(2) . ?
C14 C19 1.407(2) . ?
C14 C15 1.407(2) . ?
C14 Li1 2.283(3) . ?
C25 C24 1.392(2) . ?
C25 Li1 2.784(3) . ?
C25 H25 0.962(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C5 C4 1.382(3) . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.521(2) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(3) . ?
C17 C16 1.374(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.396(2) . ?
C19 Li1 2.749(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.495(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.503(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.520(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(3) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.491(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.509(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.477(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.503(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.457(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.464(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.433(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.487(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 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
N1 Ni1 C20 111.26(5) . . ?
N1 Ni1 Li2 36.85(6) . . ?
N1 Ni1 Li1 143.10(7) . . ?
C1 Ni1 N1 42.87(5) . . ?
C1 Ni1 C20 154.14(6) . . ?
C1 Ni1 C14 100.95(6) . . ?
C1 Ni1 Li2 69.03(6) . . ?
C1 Ni1 Li1 138.23(8) . . ?
C20 Ni1 Li2 88.64(6) . . ?
C20 Ni1 Li1 59.49(8) . . ?
C14 Ni1 N1 143.82(6) . . ?
C14 Ni1 C20 104.91(6) . . ?
C14 Ni1 Li2 146.97(6) . . ?
C14 Ni1 Li1 59.96(7) . . ?
Li1 Ni1 Li2 146.68(8) . . ?
C37 O3 Li2 128.20(12) . . ?
C34 O3 C37 105.91(12) . . ?
C34 O3 Li2 125.85(12) . . ?
C26 O2 Li2 121.96(12) . . ?
C29 O2 C26 108.98(14) . . ?
C29 O2 Li2 126.93(14) . . ?
C30 O1 Li2 124.62(12) . . ?
C33 O1 C30 107.45(13) . . ?
C33 O1 Li2 126.65(13) . . ?
C38 O5 Li1 121.40(13) . . ?
C41 O5 C38 106.04(13) . . ?
C41 O5 Li1 127.15(14) . . ?
Ni1 N1 Li2 108.16(9) . . ?
C8 N1 Ni1 117.94(9) . . ?
C8 N1 C1 118.81(11) . . ?
C8 N1 Li2 109.03(11) . . ?
C1 N1 Ni1 67.38(7) . . ?
C1 N1 Li2 127.67(12) . . ?
C42 O4 C45 108.53(15) . . ?
C42 O4 Li1 125.79(14) . . ?
C45 O4 Li1 123.70(15) . . ?
N1 C8 C13 118.85(13) . . ?
N1 C8 C9 123.83(12) . . ?
C9 C8 C13 117.13(13) . . ?
Ni1 C1 H1 113.1 . . ?
N1 C1 Ni1 69.75(7) . . ?
N1 C1 H1 113.1 . . ?
N1 C1 C2 119.26(12) . . ?
C2 C1 Ni1 121.80(10) . . ?
C2 C1 H1 113.1 . . ?
C7 C2 C1 122.49(13) . . ?
C7 C2 C3 117.11(13) . . ?
C3 C2 C1 120.40(13) . . ?
Ni1 C20 Li1 72.49(8) . . ?
C25 C20 Ni1 127.21(11) . . ?
C25 C20 Li1 94.91(12) . . ?
C21 C20 Ni1 119.31(11) . . ?
C21 C20 C25 113.13(13) . . ?
C21 C20 Li1 110.84(12) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.16(15) . . ?
C12 C13 H13 119.4 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.11(14) . . ?
C10 C9 H9 119.4 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.27(14) . . ?
C6 C7 H7 119.4 . . ?
Ni1 C14 Li1 73.01(8) . . ?
C19 C14 Ni1 123.60(12) . . ?
C19 C14 Li1 93.28(12) . . ?
C15 C14 Ni1 122.61(12) . . ?
C15 C14 C19 113.53(14) . . ?
C15 C14 Li1 110.34(13) . . ?
C20 C25 Li1 54.62(9) . . ?
C20 C25 H25 119.0(11) . . ?
C24 C25 C20 123.51(15) . . ?
C24 C25 Li1 129.66(12) . . ?
C24 C25 H25 117.4(11) . . ?
Li1 C25 H25 87.5(11) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 C20 123.98(15) . . ?
C22 C21 H21 118.0 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 120.95(15) . . ?
C11 C12 H12 119.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.24(15) . . ?
C4 C3 H3 119.4 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.46(15) . . ?
C23 C24 H24 119.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.93(16) . . ?
C11 C10 H10 119.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.94(15) . . ?
C12 C11 C10 118.73(15) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.60(15) . . ?
C5 C6 H6 119.7 . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.57(15) . . ?
C22 C23 H23 120.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.20(16) . . ?
C23 C22 H22 119.9 . . ?
O3 C37 H37A 110.8 . . ?
O3 C37 H37B 110.8 . . ?
O3 C37 C36 104.79(13) . . ?
H37A C37 H37B 108.9 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.80(15) . . ?
C5 C4 H4 119.6 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.68(16) . . ?
C14 C19 H19 118.3 . . ?
C14 C19 Li1 55.98(10) . . ?
C18 C19 C14 123.43(17) . . ?
C18 C19 H19 118.3 . . ?
C18 C19 Li1 126.68(14) . . ?
Li1 C19 H19 87.7 . . ?
O2 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
O2 C26 C27 106.96(17) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
O3 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
O3 C34 C35 105.91(15) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C14 C15 H15 118.2 . . ?
C16 C15 C14 123.60(17) . . ?
C16 C15 H15 118.2 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 109.0 . . ?
C35 C36 C37 104.06(15) . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
O1 C30 H30A 110.3 . . ?
O1 C30 H30B 110.3 . . ?
O1 C30 C31 107.19(15) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
O5 C38 H38A 110.4 . . ?
O5 C38 H38B 110.4 . . ?
O5 C38 C39 106.63(15) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38A 110.4 . . ?
C39 C38 H38B 110.4 . . ?
C17 C18 C19 120.41(18) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C17 C16 C15 120.33(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O5 C41 H41A 110.7 . . ?
O5 C41 H41B 110.7 . . ?
O5 C41 C40 105.42(15) . . ?
H41A C41 H41B 108.8 . . ?
C40 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
O1 C33 H33A 110.7 . . ?
O1 C33 H33B 110.7 . . ?
O1 C33 C32 105.13(16) . . ?
H33A C33 H33B 108.8 . . ?
C32 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 C38 104.74(16) . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
O2 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
O2 C29 C28 106.34(19) . . ?
H29A C29 H29B 108.7 . . ?
C28 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C34 C35 C36 105.20(15) . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C41 C40 C39 104.62(17) . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 C30 105.30(17) . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
O4 C42 H42A 110.2 . . ?
O4 C42 H42B 110.2 . . ?
O4 C42 C43 107.6(2) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
O4 C45 H45A 110.2 . . ?
O4 C45 H45B 110.2 . . ?
O4 C45 C44 107.5(2) . . ?
H45A C45 H45B 108.5 . . ?
C44 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 C33 104.61(17) . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C28 C27 C26 106.3(2) . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C42 C43 C44 105.7(2) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C27 C28 C29 108.7(2) . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
C45 C44 C43 106.4(2) . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O3 Li2 Ni1 86.91(9) . . ?
O3 Li2 O2 97.09(12) . . ?
O3 Li2 O1 116.58(13) . . ?
O3 Li2 N1 113.88(12) . . ?
O2 Li2 Ni1 119.40(11) . . ?
O2 Li2 O1 91.83(11) . . ?
O2 Li2 N1 131.80(14) . . ?
O1 Li2 Ni1 139.16(11) . . ?
N1 Li2 Ni1 34.99(5) . . ?
N1 Li2 O1 104.75(12) . . ?
Ni1 Li1 C25 69.71(7) . . ?
Ni1 Li1 C19 67.93(7) . . ?
O5 Li1 Ni1 106.69(12) . . ?
O5 Li1 C20 118.42(13) . . ?
O5 Li1 C14 118.16(14) . . ?
O5 Li1 C25 94.01(11) . . ?
O5 Li1 C19 92.70(12) . . ?
O4 Li1 Ni1 149.84(15) . . ?
O4 Li1 O5 103.26(13) . . ?
O4 Li1 C20 112.87(14) . . ?
O4 Li1 C14 119.13(14) . . ?
O4 Li1 C25 104.93(12) . . ?
O4 Li1 C19 114.41(13) . . ?
C20 Li1 Ni1 48.02(6) . . ?
C20 Li1 C14 85.24(10) . . ?
C20 Li1 C25 30.47(6) . . ?
C20 Li1 C19 113.45(11) . . ?
C14 Li1 Ni1 47.03(6) . . ?
C14 Li1 C25 113.76(11) . . ?
C14 Li1 C19 30.74(6) . . ?
C19 Li1 C25 137.27(11) . . ?

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 C8 C13 79.19(14) . . . . ?
Ni1 N1 C8 C9 -105.91(13) . . . . ?
Ni1 N1 C1 C2 -115.92(12) . . . . ?
Ni1 C1 C2 C7 -104.72(14) . . . . ?
Ni1 C1 C2 C3 75.36(16) . . . . ?
Ni1 C20 C25 C24 -170.35(12) . . . . ?
Ni1 C20 C25 Li1 71.71(12) . . . . ?
Ni1 C20 C21 C22 169.62(14) . . . . ?
Ni1 C14 C19 C18 173.56(13) . . . . ?
Ni1 C14 C19 Li1 -71.74(12) . . . . ?
Ni1 C14 C15 C16 -173.46(15) . . . . ?
O3 C37 C36 C35 -23.8(2) . . . . ?
O3 C34 C35 C36 20.1(2) . . . . ?
O2 C26 C27 C28 -6.7(3) . . . . ?
O2 C29 C28 C27 13.0(4) . . . . ?
O1 C30 C31 C32 5.0(2) . . . . ?
O1 C33 C32 C31 -28.9(3) . . . . ?
O5 C38 C39 C40 -10.2(2) . . . . ?
O5 C41 C40 C39 29.4(2) . . . . ?
N1 C8 C13 C12 175.47(13) . . . . ?
N1 C8 C9 C10 -175.16(13) . . . . ?
N1 C1 C2 C7 -21.6(2) . . . . ?
N1 C1 C2 C3 158.49(13) . . . . ?
O4 C42 C43 C44 -16.3(4) . . . . ?
O4 C45 C44 C43 7.4(4) . . . . ?
C8 N1 C1 Ni1 -110.50(11) . . . . ?
C8 N1 C1 C2 133.59(13) . . . . ?
C8 C13 C12 C11 0.1(2) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C1 N1 C8 C13 157.35(12) . . . . ?
C1 N1 C8 C9 -27.75(18) . . . . ?
C1 C2 C7 C6 177.84(14) . . . . ?
C1 C2 C3 C4 -178.74(15) . . . . ?
C2 C7 C6 C5 1.4(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C20 C25 C24 C23 0.4(2) . . . . ?
C20 C21 C22 C23 2.2(3) . . . . ?
C13 C8 C9 C10 -0.2(2) . . . . ?
C13 C12 C11 C10 -0.5(2) . . . . ?
C9 C8 C13 C12 0.2(2) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C7 C2 C3 C4 1.3(2) . . . . ?
C14 C19 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C25 C20 C21 C22 -4.1(2) . . . . ?
C25 C24 C23 C22 -2.6(2) . . . . ?
C21 C20 C25 C24 2.8(2) . . . . ?
C21 C20 C25 Li1 -115.15(15) . . . . ?
C3 C2 C7 C6 -2.2(2) . . . . ?
C24 C23 C22 C21 1.4(3) . . . . ?
C6 C5 C4 C3 -1.4(3) . . . . ?
C37 O3 C34 C35 -36.23(19) . . . . ?
C37 C36 C35 C34 2.5(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C19 C14 C15 C16 1.0(2) . . . . ?
C26 O2 C29 C28 -17.3(3) . . . . ?
C26 C27 C28 C29 -3.8(4) . . . . ?
C34 O3 C37 C36 37.63(18) . . . . ?
C15 C14 C19 C18 -0.8(2) . . . . ?
C15 C14 C19 Li1 113.87(16) . . . . ?
C30 O1 C33 C32 32.9(2) . . . . ?
C30 C31 C32 C33 14.3(3) . . . . ?
C38 O5 C41 C40 -36.7(2) . . . . ?
C38 C39 C40 C41 -11.4(2) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C41 O5 C38 C39 29.2(2) . . . . ?
C33 O1 C30 C31 -23.9(2) . . . . ?
C29 O2 C26 C27 15.1(2) . . . . ?
C42 O4 C45 C44 -18.0(3) . . . . ?
C42 C43 C44 C45 5.4(5) . . . . ?
C45 O4 C42 C43 21.6(3) . . . . ?
Li2 O3 C37 C36 -144.67(15) . . . . ?
Li2 O3 C34 C35 146.00(17) . . . . ?
Li2 O2 C26 C27 -149.37(19) . . . . ?
Li2 O2 C29 C28 146.2(2) . . . . ?
Li2 O1 C30 C31 168.33(15) . . . . ?
Li2 O1 C33 C32 -159.57(17) . . . . ?
Li2 N1 C8 C13 -44.60(16) . . . . ?
Li2 N1 C8 C9 130.30(14) . . . . ?
Li2 N1 C1 Ni1 96.02(13) . . . . ?
Li2 N1 C1 C2 -19.9(2) . . . . ?
Li1 O5 C38 C39 -126.59(17) . . . . ?
Li1 O5 C41 C40 117.21(18) . . . . ?
Li1 O4 C42 C43 -142.8(2) . . . . ?
Li1 O4 C45 C44 146.8(2) . . . . ?
Li1 C20 C25 C24 117.95(16) . . . . ?
Li1 C20 C21 C22 -109.32(18) . . . . ?
Li1 C14 C19 C18 -114.71(18) . . . . ?
Li1 C14 C15 C16 104.2(2) . . . . ?
Li1 C25 C24 C23 69.8(2) . . . . ?
Li1 C19 C18 C17 -69.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# 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_23eh150_amb-1121
_database_code_depnum_ccdc_archive 'CCDC 2326092'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H44 Na2 Ni O3)'
_chemical_formula_sum            'C76 H88 Na4 Ni2 O6'
_chemical_formula_weight         1306.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C152  H168  Na8  Ni4  O12  '
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'
Na Na 0.0362 0.0249 '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                   12.22970(10)
_cell_length_b                   13.7829(2)
_cell_length_c                   21.3400(2)
_cell_angle_alpha                106.7570(10)
_cell_angle_beta                 99.6030(10)
_cell_angle_gamma                92.9580(10)
_cell_volume                     3377.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    78765
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      33.6330
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0272
0 1 -1 0.0526
-1 1 0 0.1038
1 -1 0 0.0459
1 1 -1 0.0870
-1 -1 1 0.0886
0 1 0 0.0901
0 -1 0 0.0343
-1 -1 0 0.1122
1 0 0 0.0994
-1 0 0 0.1309
1 1 1 0.1166
-1 1 1 0.1176
1 0 1 0.1158
-1 0 -1 0.1428
0 0 -1 0.1091
0 0 1 0.1053
-1 1 -1 0.1262
1 -1 1 0.0760
-1 0 1 0.0851
1 0 -1 0.0664

_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -0.9991 0.9992 -0.0512 0.0157 0.0120
-0.0001 0.9991 -0.9992 0.0512 -0.0157 -0.0120
-0.9986 0.9996 -0.0007 0.0307 -0.0001 -0.0692
0.9986 -0.9996 0.0007 -0.0307 0.0001 0.0692
0.9985 0.9986 -0.9987 0.0683 0.0035 0.0412
-0.9985 -0.9986 0.9987 -0.0683 -0.0035 -0.0412
-0.0001 0.9990 -0.0003 0.0478 0.0192 -0.0161
0.0001 -0.9990 0.0003 -0.0478 -0.0192 0.0161
-0.9985 -0.9985 -0.0002 -0.0650 -0.0385 -0.0371
0.9985 -0.0005 0.0005 0.0171 0.0193 0.0532
-0.9985 0.0005 -0.0005 -0.0171 -0.0193 -0.0532
0.9984 0.9984 0.9991 0.0616 0.0734 0.0330
-0.9987 0.9995 0.9982 0.0273 0.0349 -0.0733
0.9985 -0.0006 0.9994 0.0137 0.0542 0.0491
-0.9985 0.0006 -0.9994 -0.0137 -0.0542 -0.0491
0.0000 0.0001 -0.9989 0.0034 -0.0349 0.0041
-0.0000 -0.0001 0.9989 -0.0034 0.0349 -0.0041
-0.9986 0.9997 -0.9997 0.0341 -0.0350 -0.0651
0.9986 -0.9997 0.9997 -0.0341 0.0350 0.0651
-0.9986 0.0005 0.9985 -0.0205 0.0157 -0.0573
0.9986 -0.0005 -0.9985 0.0205 -0.0157 0.0573

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            204216
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -11.00   0.50    1.50    --  -13.54 121.00 137.00  114
  2  ω    -89.00 -30.00   0.50    1.50    --  -13.54 155.00 -65.00  118
  3  ω     -8.00  90.00   0.50    1.50    --   13.07  57.00-150.00  196
  4  ω    -16.00  83.00   0.50    1.50    --   13.07  77.00  90.00  198
  5  ω    -25.00  67.00   0.50    1.50    --  -13.54  19.00-150.00  184
  6  ω    -25.00  67.00   0.50    1.50    --  -13.54  19.00   0.00  184
  7  ω    -25.00  67.00   0.50    1.50    --  -13.54  19.00  90.00  184
  8  ω    -19.00  29.00   0.50    1.50    --  -13.54 -99.00-150.00   96
  9  ω    -42.00  56.00   0.50    1.50    --  -13.54  77.00-120.00  196
 10  ω    -80.00 -21.00   0.50    1.50    --  -13.54 139.00 -95.67  118
 11  ω    -82.00 -23.00   0.50    1.50    --  -13.54 142.00  50.98  118
 12  ω    -94.00   7.00   0.50    1.50    --  -13.54 -38.00 -90.00  202
 13  ω    -62.00  88.00   0.50    1.50    --   13.07   0.00-180.00  300
 14  ω    -19.00  29.00   0.50    1.50    --  -13.54 -99.00  30.00   96
 15  ω    -74.00 -17.00   0.50    1.50    --  -13.54 130.00 -47.70  114
 16  ω    -74.00 -17.00   0.50    1.50    --  -13.54 130.00 139.18  114
 17  ω    -80.00 -21.00   0.50    1.50    --  -13.54 139.00-142.30  118
 18  ω    -19.00  29.00   0.50    1.50    --  -13.54 -99.00-180.00   96
 19  ω    -74.00 -17.00   0.50    1.50    --  -13.54 130.00 106.23  114
 20  ω    -19.00  29.00   0.50    1.50    --  -13.54 -99.00  60.00   96
 21  ω    -82.00 -23.00   0.50    1.50    --  -13.54 142.00 -15.77  118
 22  ω    -79.00 -21.00   0.50    1.50    --  -13.54 138.00-174.09  116
 23  ω    -62.00  56.00   0.50    1.50    --   13.07   0.00-150.00  236
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171670000
_diffrn_orient_matrix_UB_12      0.0478879000
_diffrn_orient_matrix_UB_13      -0.0033780000
_diffrn_orient_matrix_UB_21      0.0192781000
_diffrn_orient_matrix_UB_22      0.0192256000
_diffrn_orient_matrix_UB_23      0.0349541000
_diffrn_orient_matrix_UB_31      0.0532233000
_diffrn_orient_matrix_UB_32      -0.0160671000
_diffrn_orient_matrix_UB_33      -0.0041052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14532
_reflns_number_total             20582
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         20582
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+2.1478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-C65 \\sim O4-C65A
 with sigma of 0.02
 C66-C65 \\sim C66-C65A
 with sigma of 0.02
 O3-C38 \\sim O3A-C38
 with sigma of 0.02
 O3-C35 \\sim O3A-C35
 with sigma of 0.02
 O3-C38A \\sim O3A-C38A
 with sigma of 0.02
 O3-C35A \\sim O3A-C35A
 with sigma of 0.02
 Na2-O3 \\sim Na2-O3A
 with sigma of 0.02
 O3-C38A \\sim O3A-C38 \\sim O3-C35A \\sim O3A-C35
 with sigma of 0.02
 C36A-C35A \\sim C36-C35 \\sim C38A-C37A \\sim C38-C37
 with sigma of 0.02
 C37A-C36A \\sim C37-C36
 with sigma of 0.02
 O1-C30 \\sim O1-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C28A-C27 \\sim C28-C27
 with sigma of 0.02
3. Rigid bond restraints
 O5, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, C76, C75, C74, C73
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C65) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C74) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C35A)
\\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(C65A)=Sof(H65C)=Sof(H65D)=1-FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(1)
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(O3A)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=1-FVAR(2)
 Sof(O3)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C27(H27A,H27B), C73(H73B,H73A), C66(H66A,H66B), C67(H67A,
 H67B), C76(H76A,H76B), C32(H32A,H32B), C31(H31A,H31B), C75(H75A,H75B),
 C69(H69A,H69B), C74(H74A,H74B), C30(H30A,H30B), C65(H65A,H65B), C70(H70A,H70B),
  C28(H28A,H28B), C33(H33A,H33B), C71(H71A,H71B), C72(H72A,H72B), C34(H34A,
 H34B), C29(H29A,H29B), C37(H37A,H37B), C38(H38A,H38B), C35(H35A,H35B),
 C36(H36A,H36B), C65A(H65C,H65D), C38A(H38C,H38D), C35A(H35C,H35D), C36A(H36C,
 H36D), C37A(H37C,H37D), C28A(H28C,H28D), C29A(H29C,H29D), C30A(H30C,H30D)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C57(H57), C41(H41), C40(H40), C16(H16), C6(H6), C3(H3), C25(H25),
 C12(H12), C60(H60), C2(H2), C44(H44), C17(H17), C4(H4), C22(H22), C18(H18),
 C50(H50), C56(H56), C5(H5), C42(H42), C54(H54), C43(H43), C55(H55), C8(H8),
 C46(H46), C24(H24), C11(H11), C23(H23), C49(H49), C61(H61), C63(H63), C48(H48),
  C62(H62), C10(H10), C9(H9), C47(H47)
;
_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
Ni1 Ni 0.57000(2) 0.08528(2) 0.44465(2) 0.03191(8) Uani 1 1 d . . . . .
Ni2 Ni 0.03743(3) 0.49962(2) 0.09984(2) 0.03818(9) Uani 1 1 d . . . . .
Na3 Na 0.13302(9) 0.43694(8) -0.01720(5) 0.0406(2) Uani 1 1 d . . . . .
Na1 Na 0.40149(9) 0.09939(7) 0.52879(5) 0.0399(2) Uani 1 1 d . . . . .
Na2 Na 0.46571(10) 0.06832(9) 0.28970(5) 0.0495(3) Uani 1 1 d D . . . .
Na4 Na -0.03609(10) 0.32423(10) 0.16273(6) 0.0513(3) Uani 1 1 d . . . . .
O6 O 0.03876(18) 0.38044(16) 0.27214(10) 0.0527(4) Uani 1 1 d . U . . .
O3 O 0.5661(7) 0.1742(8) 0.2500(6) 0.059(3) Uani 0.424(9) 1 d D U P A 2
O4 O 0.2918(2) 0.3648(2) -0.03351(14) 0.0769(8) Uani 1 1 d D . . . .
O2 O 0.3477(2) -0.0120(2) 0.19157(12) 0.0728(7) Uani 1 1 d . . . . .
C14 C 0.7104(2) 0.10544(18) 0.51111(12) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.63208(19) 0.17619(18) 0.53536(11) 0.0334(4) Uani 1 1 d . . . . .
C21 C 0.72869(19) 0.30825(17) 0.49845(11) 0.0335(4) Uani 1 1 d . . . . .
C58 C 0.15193(19) 0.70471(17) 0.24106(11) 0.0335(5) Uani 1 1 d . . . . .
C20 C 0.80992(18) 0.23681(17) 0.47549(11) 0.0319(4) Uani 1 1 d . . . . .
C15 C 0.80357(19) 0.14019(18) 0.48605(11) 0.0329(4) Uani 1 1 d . . . . .
C26 C 0.64747(18) 0.27914(18) 0.53165(11) 0.0329(4) Uani 1 1 d . . . . .
O5 O -0.1166(2) 0.1750(2) 0.16381(16) 0.0827(7) Uani 1 1 d . U . . .
O1 O 0.2774(3) 0.2094(2) 0.56094(16) 0.0902(10) Uani 1 1 d D . . . .
C59 C 0.2470(2) 0.64726(18) 0.22371(12) 0.0355(5) Uani 1 1 d . . . . .
C19 C 0.8965(2) 0.2630(2) 0.44547(12) 0.0390(5) Uani 1 1 d . . . . .
H19 H 0.901002 0.327460 0.437712 0.047 Uiso 1 1 calc R U . . .
C39 C -0.1106(2) 0.46686(19) 0.11467(12) 0.0377(5) Uani 1 1 d . . . . .
C53 C 0.0623(2) 0.70726(19) 0.19046(13) 0.0421(6) Uani 1 1 d . . . . .
C7 C 0.5953(2) -0.01499(19) 0.36440(12) 0.0409(5) Uani 1 1 d . . . . .
C57 C 0.1501(2) 0.76235(18) 0.30694(12) 0.0362(5) Uani 1 1 d . . . . .
H57 H 0.210097 0.761857 0.341411 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4273(2) 0.12656(19) 0.41109(11) 0.0362(5) Uani 1 1 d . . . . .
C41 C -0.2894(2) 0.3557(2) 0.08769(15) 0.0464(6) Uani 1 1 d . . . . .
H41 H -0.339242 0.301460 0.056604 0.056 Uiso 1 1 calc R U . . .
C40 C -0.1903(2) 0.3863(2) 0.07170(12) 0.0395(5) Uani 1 1 d . . . . .
H40 H -0.174773 0.351195 0.029333 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8870(2) 0.0770(2) 0.46898(13) 0.0405(5) Uani 1 1 d . . . . .
H16 H 0.885615 0.013330 0.477933 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4220(2) 0.2256(2) 0.40431(12) 0.0400(5) Uani 1 1 d . . . . .
H6 H 0.485781 0.273870 0.423692 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2315(2) 0.0922(3) 0.34903(13) 0.0512(7) Uani 1 1 d . . . . .
H3 H 0.165673 0.046091 0.331225 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5791(2) 0.3528(2) 0.56015(13) 0.0421(5) Uani 1 1 d . . . . .
H25 H 0.526618 0.335195 0.584259 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6835(2) 0.0105(2) 0.33449(13) 0.0436(6) Uani 1 1 d . . . . .
H12 H 0.732041 0.070717 0.357833 0.052 Uiso 1 1 calc R U . . .
C60 C 0.3329(2) 0.6367(2) 0.27263(14) 0.0429(6) Uani 1 1 d . . . . .
H60 H 0.327257 0.662589 0.318197 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3259(2) 0.0614(2) 0.38109(12) 0.0439(6) Uani 1 1 d . . . . .
H2 H 0.322835 -0.006622 0.383143 0.053 Uiso 1 1 calc R U . . .
C44 C -0.1433(3) 0.5146(2) 0.17613(13) 0.0454(6) Uani 1 1 d . . . . .
H44 H -0.095657 0.570403 0.207241 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9713(2) 0.1043(2) 0.43955(14) 0.0466(6) Uani 1 1 d . . . . .
H17 H 1.026162 0.059438 0.428014 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2327(2) 0.1896(3) 0.34284(15) 0.0536(7) Uani 1 1 d . . . . .
H4 H 0.169003 0.210182 0.319894 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7322(2) 0.4062(2) 0.49118(15) 0.0463(6) Uani 1 1 d . . . . .
H22 H 0.783692 0.425176 0.466956 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0917(2) 0.3652(2) 0.08443(12) 0.0412(5) Uani 1 1 d . . . . .
C51 C 0.1582(3) 0.6029(2) 0.10338(13) 0.0549(8) Uani 1 1 d . . . . .
C18 C 0.9752(2) 0.1974(2) 0.42699(14) 0.0467(6) Uani 1 1 d . . . . .
H18 H 1.031701 0.216080 0.405758 0.056 Uiso 1 1 calc R U . . .
C50 C 0.0405(2) 0.2714(2) 0.03709(14) 0.0447(6) Uani 1 1 d . . . . .
H50 H -0.018127 0.274470 0.002600 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0602(3) 0.6496(2) 0.12098(13) 0.0499(7) Uani 1 1 d . . . . .
C56 C 0.0637(2) 0.8198(2) 0.32310(15) 0.0470(6) Uani 1 1 d . . . . .
H56 H 0.064257 0.857575 0.368102 0.056 Uiso 1 1 calc R U . . .
C68 C 0.3664(3) 0.3821(2) -0.07484(16) 0.0559(7) Uani 1 1 d . . . . .
H68A H 0.388882 0.455938 -0.064286 0.067 Uiso 1 1 calc R U . . .
H68B H 0.330280 0.355267 -0.122431 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3288(2) 0.2563(2) 0.37091(14) 0.0472(6) Uani 1 1 d . . . . .
H5 H 0.331145 0.323445 0.367312 0.057 Uiso 1 1 calc R U . . .
C42 C -0.3151(3) 0.4041(3) 0.14883(17) 0.0555(7) Uani 1 1 d . . . . .
H42 H -0.382165 0.383399 0.160534 0.067 Uiso 1 1 calc R U . . .
C54 C -0.0237(3) 0.7666(2) 0.20874(17) 0.0554(7) Uani 1 1 d . . . . .
H54 H -0.084230 0.768689 0.175059 0.067 Uiso 1 1 calc R U . . .
C64 C 0.2527(2) 0.6047(2) 0.15575(13) 0.0475(7) Uani 1 1 d . . . . .
C43 C -0.2409(3) 0.4840(2) 0.19302(16) 0.0564(8) Uani 1 1 d . . . . .
H43 H -0.257492 0.517861 0.235331 0.068 Uiso 1 1 calc R U . . .
C55 C -0.0233(3) 0.8217(2) 0.27340(19) 0.0579(8) Uani 1 1 d . . . . .
H55 H -0.082851 0.861238 0.283993 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5282(3) -0.1058(2) 0.32553(14) 0.0537(7) Uani 1 1 d . . . . .
H8 H 0.466942 -0.127559 0.342134 0.064 Uiso 1 1 calc R U . . .
C46 C 0.1791(2) 0.3514(3) 0.13252(16) 0.0566(8) Uani 1 1 d . . . . .
H46 H 0.220212 0.410360 0.164527 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5867(3) 0.4493(2) 0.55387(17) 0.0555(7) Uani 1 1 d . . . . .
H24 H 0.540209 0.497583 0.573756 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2558(3) 0.2918(3) 0.53675(17) 0.0543(7) Uani 1 1 d D . . . .
H27A H 0.217555 0.266792 0.489508 0.065 Uiso 1 1 calc R U . B 1
H27B H 0.326842 0.331951 0.539357 0.065 Uiso 1 1 calc R U . B 1
C11 C 0.7029(3) -0.0470(2) 0.27360(15) 0.0550(7) Uani 1 1 d . . . . .
H11 H 0.762516 -0.025119 0.255797 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6623(3) 0.4761(2) 0.51844(18) 0.0594(8) Uani 1 1 d . . . . .
H23 H 0.666301 0.542021 0.512860 0.071 Uiso 1 1 calc R U . . .
C49 C 0.0706(3) 0.1753(3) 0.03798(19) 0.0624(8) Uani 1 1 d . . . . .
H49 H 0.034216 0.115732 0.004424 0.075 Uiso 1 1 calc R U . . .
C61 C 0.4261(2) 0.5894(2) 0.25642(19) 0.0606(8) Uani 1 1 d . . . . .
H61 H 0.482652 0.581016 0.290266 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3507(3) 0.5607(3) 0.14081(18) 0.0669(10) Uani 1 1 d . . . . .
H63 H 0.357873 0.534751 0.095497 0.080 Uiso 1 1 calc R U . . .
C48 C 0.1539(3) 0.1680(3) 0.0881(3) 0.0812(12) Uani 1 1 d . . . . .
H48 H 0.174131 0.103295 0.090323 0.097 Uiso 1 1 calc R U . . .
C62 C 0.4354(3) 0.5542(2) 0.1895(2) 0.0699(11) Uani 1 1 d . . . . .
H62 H 0.500941 0.525715 0.177762 0.084 Uiso 1 1 calc R U . . .
C73 C 0.1191(3) 0.4670(3) 0.29124(18) 0.0709(9) Uani 1 1 d . U . . .
H73B H 0.113101 0.501092 0.256001 0.085 Uiso 1 1 calc R U . . .
H73A H 0.195490 0.446819 0.299179 0.085 Uiso 1 1 calc R U . . .
C66 C 0.4176(3) 0.2471(3) -0.0336(2) 0.0759(11) Uani 1 1 d D U . . .
H66A H 0.376903 0.188008 -0.070072 0.091 Uiso 1 1 calc R U . C 1
H66B H 0.477089 0.223121 -0.005954 0.091 Uiso 1 1 calc R U . C 1
C67 C 0.4653(3) 0.3277(3) -0.0608(2) 0.0715(10) Uani 1 1 d . . . . .
H67A H 0.525901 0.374146 -0.027428 0.086 Uiso 1 1 calc R U . . .
H67B H 0.493830 0.295994 -0.101974 0.086 Uiso 1 1 calc R U . . .
C76 C -0.0174(4) 0.3841(3) 0.32558(18) 0.0757(10) Uani 1 1 d . U . . .
H76A H -0.019452 0.317261 0.334270 0.091 Uiso 1 1 calc R U . . .
H76B H -0.095086 0.399180 0.313930 0.091 Uiso 1 1 calc R U . . .
C32 C 0.2015(3) -0.1148(3) 0.11279(18) 0.0699(10) Uani 1 1 d . U . . .
H32A H 0.147312 -0.173806 0.107479 0.084 Uiso 1 1 calc R U . . .
H32B H 0.167804 -0.072106 0.086132 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6359(4) -0.1362(3) 0.23847(18) 0.0764(12) Uani 1 1 d . . . . .
H10 H 0.650400 -0.177220 0.197200 0.092 Uiso 1 1 calc R U . . .
C9 C 0.5470(4) -0.1650(3) 0.26428(18) 0.0791(12) Uani 1 1 d . . . . .
H9 H 0.498974 -0.225236 0.240069 0.095 Uiso 1 1 calc R U . . .
C47 C 0.2080(3) 0.2569(4) 0.1355(2) 0.0782(12) Uani 1 1 d . . . . .
H47 H 0.265325 0.252600 0.170334 0.094 Uiso 1 1 calc R U . . .
C31 C 0.2381(4) -0.0550(4) 0.18381(18) 0.0807(12) Uani 1 1 d . U . . .
H31A H 0.188821 -0.000803 0.196537 0.097 Uiso 1 1 calc R U . . .
H31B H 0.235185 -0.099790 0.212514 0.097 Uiso 1 1 calc R U . . .
C75 C 0.0399(4) 0.4614(3) 0.38360(18) 0.0811(11) Uani 1 1 d . U . . .
H75A H 0.096637 0.433721 0.410643 0.097 Uiso 1 1 calc R U . D 1
H75B H -0.012387 0.495105 0.411588 0.097 Uiso 1 1 calc R U . D 1
C69 C -0.0525(4) 0.1155(3) 0.2013(2) 0.0824(10) Uani 1 1 d . U . . .
H69A H 0.028173 0.139014 0.211963 0.099 Uiso 1 1 calc R U . . .
H69B H -0.079427 0.118238 0.242946 0.099 Uiso 1 1 calc R U . . .
C74 C 0.0943(5) 0.5346(3) 0.3523(2) 0.0933(12) Uani 1 1 d . U . . .
H74A H 0.042310 0.583300 0.342487 0.112 Uiso 1 1 calc R U . . .
H74B H 0.163254 0.573127 0.382264 0.112 Uiso 1 1 calc R U . . .
C30 C 0.1963(7) 0.2048(6) 0.6033(5) 0.0540(19) Uani 0.506(10) 1 d D U P E 1
H30A H 0.141130 0.144261 0.581595 0.065 Uiso 0.506(10) 1 calc R U P E 1
H30B H 0.234619 0.198866 0.646544 0.065 Uiso 0.506(10) 1 calc R U P E 1
C65 C 0.3443(5) 0.3013(4) 0.0054(3) 0.0572(16) Uani 0.720(12) 1 d D U P F 1
H65A H 0.385978 0.344136 0.049389 0.069 Uiso 0.720(12) 1 calc R U P F 1
H65B H 0.287377 0.253628 0.012334 0.069 Uiso 0.720(12) 1 calc R U P F 1
C70 C -0.0762(5) 0.0143(3) 0.1536(3) 0.0952(11) Uani 1 1 d . U . . .
H70A H -0.070805 -0.038039 0.177152 0.114 Uiso 1 1 calc R U . . .
H70B H -0.021925 0.003543 0.123277 0.114 Uiso 1 1 calc R U . . .
C28 C 0.1835(6) 0.3577(5) 0.5779(3) 0.0482(16) Uani 0.506(10) 1 d D U P E 1
H28A H 0.227128 0.420480 0.609125 0.058 Uiso 0.506(10) 1 calc R U P E 1
H28B H 0.120958 0.376450 0.549278 0.058 Uiso 0.506(10) 1 calc R U P E 1
C33 C 0.3059(4) -0.1477(4) 0.0939(3) 0.1089(18) Uani 1 1 d . U . . .
H33A H 0.300424 -0.168173 0.044930 0.131 Uiso 1 1 calc R U . . .
H33B H 0.329074 -0.204750 0.110706 0.131 Uiso 1 1 calc R U . . .
C71 C -0.1890(5) 0.0065(4) 0.1158(3) 0.1009(13) Uani 1 1 d . U . . .
H71A H -0.246353 -0.005392 0.141219 0.121 Uiso 1 1 calc R U . . .
H71B H -0.200916 -0.047593 0.072369 0.121 Uiso 1 1 calc R U . . .
C72 C -0.1869(6) 0.1104(4) 0.1075(3) 0.1154(17) Uani 1 1 d . U . . .
H72A H -0.158404 0.110684 0.066763 0.138 Uiso 1 1 calc R U . . .
H72B H -0.262836 0.132505 0.103818 0.138 Uiso 1 1 calc R U . . .
C34 C 0.3897(4) -0.0456(5) 0.1303(3) 0.1060(17) Uani 1 1 d . U . . .
H34A H 0.468322 -0.060367 0.138233 0.127 Uiso 1 1 calc R U . . .
H34B H 0.382316 0.004347 0.104945 0.127 Uiso 1 1 calc R U . . .
C29 C 0.1432(8) 0.2917(6) 0.6136(5) 0.071(3) Uani 0.506(10) 1 d D U P E 1
H29A H 0.156767 0.328655 0.661889 0.085 Uiso 0.506(10) 1 calc R U P E 1
H29B H 0.061824 0.273249 0.598044 0.085 Uiso 0.506(10) 1 calc R U P E 1
C37 C 0.5806(8) 0.3643(7) 0.3038(5) 0.043(2) Uani 0.424(9) 1 d D U P A 1
H37A H 0.562131 0.375201 0.348552 0.052 Uiso 0.424(9) 1 calc R U P A 1
H37B H 0.579522 0.429820 0.293418 0.052 Uiso 0.424(9) 1 calc R U P A 1
C38 C 0.4969(8) 0.2865(9) 0.2533(5) 0.060(3) Uani 0.424(9) 1 d D U P A 1
H38A H 0.423451 0.286957 0.267020 0.071 Uiso 0.424(9) 1 calc R U P A 1
H38B H 0.488381 0.298155 0.209200 0.071 Uiso 0.424(9) 1 calc R U P A 1
C35 C 0.6556(7) 0.2356(7) 0.3018(5) 0.066(3) Uani 0.424(9) 1 d D U P A 1
H35A H 0.644650 0.237781 0.347081 0.079 Uiso 0.424(9) 1 calc R U P A 1
H35B H 0.712526 0.188582 0.289989 0.079 Uiso 0.424(9) 1 calc R U P A 1
C36 C 0.6944(9) 0.3285(8) 0.3032(6) 0.080(3) Uani 0.424(9) 1 d D U P A 1
H36A H 0.723833 0.329584 0.262849 0.096 Uiso 0.424(9) 1 calc R U P A 1
H36B H 0.749569 0.364375 0.344028 0.096 Uiso 0.424(9) 1 calc R U P A 1
H14 H 0.730(2) 0.050(2) 0.5316(15) 0.043(8) Uiso 1 1 d . . . . .
H13 H 0.596(2) 0.170(2) 0.5750(14) 0.040(7) Uiso 1 1 d . . . . .
H52 H 0.016(3) 0.681(2) 0.0903(16) 0.049(8) Uiso 1 1 d . . . . .
H51 H 0.183(3) 0.602(3) 0.0657(19) 0.070(11) Uiso 1 1 d . . . . .
C65A C 0.2980(9) 0.2555(9) -0.0334(8) 0.053(4) Uani 0.280(12) 1 d D U P F 2
H65C H 0.276614 0.244516 0.006969 0.063 Uiso 0.280(12) 1 calc R U P F 2
H65D H 0.250605 0.207181 -0.073618 0.063 Uiso 0.280(12) 1 calc R U P F 2
C38A C 0.5003(6) 0.2297(7) 0.2151(5) 0.085(3) Uani 0.576(9) 1 d D U P A 2
H38C H 0.422177 0.197847 0.200617 0.102 Uiso 0.576(9) 1 calc R U P A 2
H38D H 0.530095 0.233562 0.175420 0.102 Uiso 0.576(9) 1 calc R U P A 2
C35A C 0.6668(8) 0.2415(8) 0.2693(7) 0.113(4) Uani 0.576(9) 1 d D U P A 2
H35C H 0.699088 0.243744 0.230075 0.135 Uiso 0.576(9) 1 calc R U P A 2
H35D H 0.722892 0.221312 0.301049 0.135 Uiso 0.576(9) 1 calc R U P A 2
O3A O 0.5439(7) 0.1918(6) 0.2519(4) 0.064(2) Uani 0.576(9) 1 d D U P A 1
C36A C 0.6245(11) 0.3481(8) 0.3038(6) 0.097(4) Uani 0.576(9) 1 d D U P A 2
H36C H 0.625085 0.358512 0.351766 0.116 Uiso 0.576(9) 1 calc R U P A 2
H36D H 0.669322 0.406110 0.298471 0.116 Uiso 0.576(9) 1 calc R U P A 2
C37A C 0.5072(11) 0.3327(7) 0.2640(7) 0.094(4) Uani 0.576(9) 1 d D U P A 2
H37C H 0.451480 0.334861 0.293013 0.113 Uiso 0.576(9) 1 calc R U P A 2
H37D H 0.494981 0.385297 0.241055 0.113 Uiso 0.576(9) 1 calc R U P A 2
C28A C 0.2435(15) 0.3687(7) 0.5997(6) 0.102(4) Uani 0.494(10) 1 d D U P E 2
H28C H 0.312487 0.416252 0.618159 0.122 Uiso 0.494(10) 1 calc R U P E 2
H28D H 0.180811 0.408522 0.590836 0.122 Uiso 0.494(10) 1 calc R U P E 2
C29A C 0.2225(9) 0.3163(6) 0.6463(4) 0.075(3) Uani 0.494(10) 1 d D U P E 2
H29C H 0.271292 0.349717 0.690176 0.090 Uiso 0.494(10) 1 calc R U P E 2
H29D H 0.144013 0.319653 0.652119 0.090 Uiso 0.494(10) 1 calc R U P E 2
C30A C 0.2400(10) 0.2305(9) 0.6268(5) 0.074(3) Uani 0.494(10) 1 d D U P E 2
H30C H 0.171236 0.185494 0.621677 0.089 Uiso 0.494(10) 1 calc R U P E 2
H30D H 0.298390 0.215515 0.659784 0.089 Uiso 0.494(10) 1 calc R U P E 2


_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 2.7891(10) 2_656 ?
Ni1 Na1 2.9298(10) . ?
Ni1 Na2 3.2760(11) . ?
Ni1 C14 1.987(2) . ?
Ni1 C13 1.976(2) . ?
Ni1 C7 1.948(2) . ?
Ni1 C1 1.950(3) . ?
Ni2 Na3 2.8610(10) . ?
Ni2 Na3 2.8409(11) 2_565 ?
Ni2 Na4 3.2407(11) . ?
Ni2 C39 1.942(3) . ?
Ni2 C45 1.957(3) . ?
Ni2 C51 1.975(3) . ?
Ni2 C52 1.979(3) . ?
Na3 Na3 3.846(2) 2_565 ?
Na3 O4 2.259(2) . ?
Na3 C39 2.756(3) 2_565 ?
Na3 C40 3.084(3) 2_565 ?
Na3 C45 2.737(3) . ?
Na3 C51 2.867(3) . ?
Na3 C50 3.086(3) . ?
Na3 C52 2.890(3) 2_565 ?
Na3 H51 2.42(4) . ?
Na1 Na1 3.8145(19) 2_656 ?
Na1 C14 2.897(2) 2_656 ?
Na1 C13 2.927(2) . ?
Na1 O1 2.249(2) . ?
Na1 C7 2.838(3) 2_656 ?
Na1 C1 2.710(2) . ?
Na1 C2 3.015(3) . ?
Na1 C8 3.058(3) 2_656 ?
Na1 H13 2.45(3) . ?
Na2 O3 2.286(9) . ?
Na2 O2 2.277(2) . ?
Na2 C7 2.602(3) . ?
Na2 C1 2.612(2) . ?
Na2 C6 2.909(3) . ?
Na2 C12 2.907(3) . ?
Na2 C2 2.817(3) . ?
Na2 C8 2.825(3) . ?
Na2 C35 3.111(7) . ?
Na2 O3A 2.311(5) . ?
Na4 O6 2.250(2) . ?
Na4 O5 2.242(3) . ?
Na4 C39 2.605(3) . ?
Na4 C40 2.822(3) . ?
Na4 C44 2.955(3) . ?
Na4 C45 2.622(3) . ?
Na4 C50 2.894(3) . ?
Na4 C46 2.843(3) . ?
Na4 C73 3.124(4) . ?
O6 C73 1.421(4) . ?
O6 C76 1.416(4) . ?
O3 C38A 1.407(10) . ?
O3 C35A 1.429(10) . ?
O4 C68 1.426(4) . ?
O4 C65 1.473(5) . ?
O4 C65A 1.513(10) . ?
O2 C31 1.401(4) . ?
O2 C34 1.445(5) . ?
C14 C13 1.451(3) . ?
C14 C15 1.452(3) . ?
C14 H14 1.00(3) . ?
C13 C26 1.448(3) . ?
C13 H13 1.04(3) . ?
C21 C20 1.477(3) . ?
C21 C26 1.417(3) . ?
C21 C22 1.402(3) . ?
C58 C59 1.478(3) . ?
C58 C53 1.414(3) . ?
C58 C57 1.406(3) . ?
C20 C15 1.414(3) . ?
C20 C19 1.408(3) . ?
C15 C16 1.402(3) . ?
C26 C25 1.415(3) . ?
O5 C69 1.470(5) . ?
O5 C72 1.391(6) . ?
O1 C27 1.396(4) . ?
O1 C30 1.460(7) . ?
O1 C30A 1.504(8) . ?
C59 C60 1.397(4) . ?
C59 C64 1.414(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(4) . ?
C39 C40 1.424(4) . ?
C39 C44 1.420(3) . ?
C53 C52 1.462(4) . ?
C53 C54 1.403(4) . ?
C7 C12 1.419(4) . ?
C7 C8 1.413(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.383(4) . ?
C1 C6 1.417(4) . ?
C1 C2 1.429(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.389(4) . ?
C41 C42 1.380(4) . ?
C40 H40 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.392(4) . ?
C3 C4 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C2 H2 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C45 C50 1.427(4) . ?
C45 C46 1.414(4) . ?
C51 C52 1.443(5) . ?
C51 C64 1.462(5) . ?
C51 H51 0.90(4) . ?
C18 H18 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.397(4) . ?
C52 H52 0.99(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.379(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.489(5) . ?
C5 H5 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.392(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(5) . ?
C64 C63 1.413(4) . ?
C43 H43 0.9500 . ?
C55 H55 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.504(7) . ?
C27 C28A 1.487(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(5) . ?
C23 H23 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.379(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.396(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.365(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(7) . ?
C62 H62 0.9500 . ?
C73 H73B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 C74 1.456(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.526(5) . ?
C66 C65 1.420(6) . ?
C66 C65A 1.475(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.426(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.481(5) . ?
C32 C33 1.457(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C47 H47 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.540(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.451(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.371(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.459(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.459(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.608(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.492(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.486(11) . ?
C37 C35 2.031(14) . ?
C37 C36 1.501(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O3A 1.448(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.333(11) . ?
C35 O3A 1.556(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C37A 1.488(10) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.598(12) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.511(15) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.435(11) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.179(11) . ?
C30A H30C 0.9900 . ?
C30A H30D 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
Na1 Ni1 Na1 83.63(3) 2_656 . ?
Na1 Ni1 Na2 113.42(3) . . ?
Na1 Ni1 Na2 115.70(3) 2_656 . ?
C14 Ni1 Na1 72.50(7) . 2_656 ?
C14 Ni1 Na1 101.65(7) . . ?
C14 Ni1 Na2 144.46(7) . . ?
C13 Ni1 Na1 97.49(7) . 2_656 ?
C13 Ni1 Na1 70.20(7) . . ?
C13 Ni1 Na2 146.75(7) . . ?
C13 Ni1 C14 42.97(10) . . ?
C7 Ni1 Na1 71.10(8) . 2_656 ?
C7 Ni1 Na1 134.50(8) . . ?
C7 Ni1 Na2 52.58(8) . . ?
C7 Ni1 C14 105.66(11) . . ?
C7 Ni1 C13 148.17(11) . . ?
C7 Ni1 C1 100.60(11) . . ?
C1 Ni1 Na1 63.82(7) . . ?
C1 Ni1 Na1 124.93(7) . 2_656 ?
C1 Ni1 Na2 52.86(7) . . ?
C1 Ni1 C14 152.50(10) . . ?
C1 Ni1 C13 109.91(10) . . ?
Na3 Ni2 Na3 84.82(3) 2_565 . ?
Na3 Ni2 Na4 117.30(3) . . ?
Na3 Ni2 Na4 117.08(3) 2_565 . ?
C39 Ni2 Na3 130.83(7) . . ?
C39 Ni2 Na3 67.37(7) . 2_565 ?
C39 Ni2 Na4 53.49(8) . . ?
C39 Ni2 C45 99.60(10) . . ?
C39 Ni2 C51 149.43(13) . . ?
C39 Ni2 C52 106.70(12) . . ?
C45 Ni2 Na3 66.16(7) . . ?
C45 Ni2 Na3 128.10(8) . 2_565 ?
C45 Ni2 Na4 53.99(7) . . ?
C45 Ni2 C51 110.33(13) . . ?
C45 Ni2 C52 152.53(13) . . ?
C51 Ni2 Na3 69.98(9) . . ?
C51 Ni2 Na3 97.33(11) . 2_565 ?
C51 Ni2 Na4 144.91(10) . . ?
C51 Ni2 C52 42.81(14) . . ?
C52 Ni2 Na3 71.14(9) . 2_565 ?
C52 Ni2 Na3 100.88(9) . . ?
C52 Ni2 Na4 141.13(9) . . ?
Ni2 Na3 Ni2 95.17(3) 2_565 . ?
Ni2 Na3 Na3 47.37(2) . 2_565 ?
Ni2 Na3 Na3 47.81(2) 2_565 2_565 ?
Ni2 Na3 C40 113.29(6) . 2_565 ?
Ni2 Na3 C40 60.72(5) 2_565 2_565 ?
Ni2 Na3 C51 40.33(6) . . ?
Ni2 Na3 C51 100.24(8) 2_565 . ?
Ni2 Na3 C50 111.80(7) 2_565 . ?
Ni2 Na3 C50 61.52(5) . . ?
Ni2 Na3 C52 40.39(6) 2_565 2_565 ?
Ni2 Na3 C52 102.59(7) . 2_565 ?
Ni2 Na3 H51 56.9(9) . . ?
Ni2 Na3 H51 95.7(9) 2_565 . ?
Na3 Na3 H51 70.6(9) 2_565 . ?
O4 Na3 Ni2 130.74(8) . . ?
O4 Na3 Ni2 134.08(8) . 2_565 ?
O4 Na3 Na3 177.98(9) . 2_565 ?
O4 Na3 C39 99.96(9) . 2_565 ?
O4 Na3 C40 94.40(9) . 2_565 ?
O4 Na3 C45 98.28(9) . . ?
O4 Na3 C51 113.98(12) . . ?
O4 Na3 C50 94.11(9) . . ?
O4 Na3 C52 115.48(11) . 2_565 ?
O4 Na3 H51 107.9(9) . . ?
C39 Na3 Ni2 40.57(6) 2_565 2_565 ?
C39 Na3 Ni2 123.62(6) 2_565 . ?
C39 Na3 Na3 81.42(6) 2_565 2_565 ?
C39 Na3 C40 27.49(7) 2_565 2_565 ?
C39 Na3 C51 103.02(9) 2_565 . ?
C39 Na3 C50 148.22(9) 2_565 . ?
C39 Na3 C52 67.67(8) 2_565 2_565 ?
C39 Na3 H51 88.8(9) 2_565 . ?
C40 Na3 Na3 86.15(6) 2_565 2_565 ?
C40 Na3 C50 171.36(8) 2_565 . ?
C40 Na3 H51 64.7(9) 2_565 . ?
C45 Na3 Ni2 40.85(6) . . ?
C45 Na3 Ni2 122.38(7) . 2_565 ?
C45 Na3 Na3 80.38(7) . 2_565 ?
C45 Na3 C39 161.71(9) . 2_565 ?
C45 Na3 C40 151.19(8) . 2_565 ?
C45 Na3 C51 70.28(8) . . ?
C45 Na3 C50 27.54(8) . . ?
C45 Na3 C52 103.13(8) . 2_565 ?
C45 Na3 H51 86.8(9) . . ?
C51 Na3 Na3 64.17(8) . 2_565 ?
C51 Na3 C40 80.93(8) . 2_565 ?
C51 Na3 C50 96.90(8) . . ?
C51 Na3 C52 130.53(10) . 2_565 ?
C51 Na3 H51 17.2(9) . . ?
C50 Na3 Na3 85.39(6) . 2_565 ?
C50 Na3 H51 113.8(9) . . ?
C52 Na3 Na3 66.39(7) 2_565 2_565 ?
C52 Na3 C40 94.45(8) 2_565 2_565 ?
C52 Na3 C50 80.56(8) 2_565 . ?
C52 Na3 H51 133.1(9) 2_565 . ?
Ni1 Na1 Ni1 96.37(3) 2_656 . ?
Ni1 Na1 Na1 46.61(2) . 2_656 ?
Ni1 Na1 Na1 49.76(2) 2_656 2_656 ?
Ni1 Na1 C14 40.85(5) 2_656 2_656 ?
Ni1 Na1 C13 101.48(6) 2_656 . ?
Ni1 Na1 C7 40.49(5) 2_656 2_656 ?
Ni1 Na1 C2 61.15(5) . . ?
Ni1 Na1 C2 109.77(7) 2_656 . ?
Ni1 Na1 C8 119.54(7) . 2_656 ?
Ni1 Na1 C8 62.39(6) 2_656 2_656 ?
Ni1 Na1 H13 58.0(7) . . ?
Ni1 Na1 H13 94.2(7) 2_656 . ?
Na1 Na1 H13 69.3(6) 2_656 . ?
C14 Na1 Ni1 104.20(5) 2_656 . ?
C14 Na1 Na1 68.61(5) 2_656 2_656 ?
C14 Na1 C13 132.00(7) 2_656 . ?
C14 Na1 C2 78.71(7) 2_656 . ?
C14 Na1 C8 93.61(7) 2_656 2_656 ?
C14 Na1 H13 132.7(6) 2_656 . ?
C13 Na1 Ni1 39.45(5) . . ?
C13 Na1 Na1 63.41(5) . 2_656 ?
C13 Na1 C2 96.43(7) . . ?
C13 Na1 C8 87.05(8) . 2_656 ?
C13 Na1 H13 19.8(7) . . ?
O1 Na1 Ni1 135.49(7) . . ?
O1 Na1 Ni1 128.05(7) . 2_656 ?
O1 Na1 Na1 176.74(11) . 2_656 ?
O1 Na1 C14 108.15(11) . 2_656 ?
O1 Na1 C13 119.84(11) . . ?
O1 Na1 C7 94.93(9) . 2_656 ?
O1 Na1 C1 102.11(9) . . ?
O1 Na1 C2 96.21(11) . . ?
O1 Na1 C8 88.23(10) . 2_656 ?
O1 Na1 H13 113.8(7) . . ?
C7 Na1 Ni1 126.17(7) 2_656 . ?
C7 Na1 Na1 84.10(6) 2_656 2_656 ?
C7 Na1 C14 66.27(7) 2_656 2_656 ?
C7 Na1 C13 106.46(8) 2_656 . ?
C7 Na1 C2 144.98(8) 2_656 . ?
C7 Na1 C8 27.40(7) 2_656 2_656 ?
C7 Na1 H13 88.9(7) 2_656 . ?
C1 Na1 Ni1 40.22(5) . . ?
C1 Na1 Ni1 122.13(6) . 2_656 ?
C1 Na1 Na1 78.60(6) . 2_656 ?
C1 Na1 C14 102.95(8) . 2_656 ?
C1 Na1 C13 69.42(7) . . ?
C1 Na1 C7 162.19(9) . 2_656 ?
C1 Na1 C2 28.28(7) . . ?
C1 Na1 C8 156.43(9) . 2_656 ?
C1 Na1 H13 89.0(7) . . ?
C2 Na1 Na1 82.91(7) . 2_656 ?
C2 Na1 C8 172.01(8) . 2_656 ?
C2 Na1 H13 116.2(7) . . ?
C8 Na1 Na1 92.28(7) 2_656 2_656 ?
C8 Na1 H13 67.5(7) 2_656 . ?
O3 Na2 Ni1 112.2(3) . . ?
O3 Na2 C7 111.5(2) . . ?
O3 Na2 C1 121.3(3) . . ?
O3 Na2 C6 96.3(3) . . ?
O3 Na2 C12 83.7(2) . . ?
O3 Na2 C2 144.4(3) . . ?
O3 Na2 C8 129.1(3) . . ?
O2 Na2 Ni1 150.55(9) . . ?
O2 Na2 O3 96.6(3) . . ?
O2 Na2 C7 127.35(11) . . ?
O2 Na2 C1 130.12(9) . . ?
O2 Na2 C6 128.56(10) . . ?
O2 Na2 C12 125.93(10) . . ?
O2 Na2 C2 100.59(9) . . ?
O2 Na2 C8 98.35(11) . . ?
O2 Na2 C35 122.4(2) . . ?
O2 Na2 O3A 95.3(2) . . ?
C7 Na2 Ni1 36.48(6) . . ?
C7 Na2 C1 70.22(8) . . ?
C7 Na2 C6 92.55(8) . . ?
C7 Na2 C12 29.19(7) . . ?
C7 Na2 C2 81.80(9) . . ?
C7 Na2 C8 29.82(9) . . ?
C7 Na2 C35 91.9(2) . . ?
C1 Na2 Ni1 36.53(6) . . ?
C1 Na2 C6 29.11(8) . . ?
C1 Na2 C12 91.85(8) . . ?
C1 Na2 C2 30.22(7) . . ?
C1 Na2 C8 82.59(8) . . ?
C1 Na2 C35 99.8(2) . . ?
C6 Na2 Ni1 56.08(5) . . ?
C6 Na2 C35 80.6(2) . . ?
C12 Na2 Ni1 55.35(5) . . ?
C12 Na2 C6 104.87(8) . . ?
C12 Na2 C35 68.5(2) . . ?
C2 Na2 Ni1 58.95(6) . . ?
C2 Na2 C6 48.93(8) . . ?
C2 Na2 C12 109.90(8) . . ?
C2 Na2 C8 78.79(9) . . ?
C2 Na2 C35 128.4(2) . . ?
C8 Na2 Ni1 59.17(6) . . ?
C8 Na2 C6 110.81(8) . . ?
C8 Na2 C12 48.74(9) . . ?
C8 Na2 C35 117.3(2) . . ?
C35 Na2 Ni1 86.50(18) . . ?
O3A Na2 Ni1 114.1(2) . . ?
O3A Na2 C7 118.8(2) . . ?
O3A Na2 C1 116.9(2) . . ?
O3A Na2 C6 90.1(2) . . ?
O3A Na2 C12 91.9(2) . . ?
O3A Na2 C2 136.7(2) . . ?
O3A Na2 C8 138.3(2) . . ?
O3A Na2 C35 28.8(2) . . ?
O6 Na4 Ni2 106.42(7) . . ?
O6 Na4 C39 113.60(9) . . ?
O6 Na4 C40 137.42(9) . . ?
O6 Na4 C44 89.44(9) . . ?
O6 Na4 C45 114.90(9) . . ?
O6 Na4 C50 137.97(9) . . ?
O6 Na4 C46 89.68(9) . . ?
O6 Na4 C73 24.40(8) . . ?
O5 Na4 Ni2 157.37(10) . . ?
O5 Na4 O6 96.20(10) . . ?
O5 Na4 C39 132.61(11) . . ?
O5 Na4 C40 104.40(10) . . ?
O5 Na4 C44 126.08(11) . . ?
O5 Na4 C45 130.50(12) . . ?
O5 Na4 C50 102.93(11) . . ?
O5 Na4 C46 124.15(12) . . ?
O5 Na4 C73 119.93(11) . . ?
C39 Na4 Ni2 36.82(6) . . ?
C39 Na4 C40 30.08(8) . . ?
C39 Na4 C44 28.73(7) . . ?
C39 Na4 C45 69.48(9) . . ?
C39 Na4 C50 79.36(8) . . ?
C39 Na4 C46 93.26(9) . . ?
C39 Na4 C73 97.09(10) . . ?
C40 Na4 Ni2 58.87(5) . . ?
C40 Na4 C44 48.38(8) . . ?
C40 Na4 C50 72.77(8) . . ?
C40 Na4 C46 107.79(9) . . ?
C40 Na4 C73 126.23(10) . . ?
C44 Na4 Ni2 56.39(6) . . ?
C44 Na4 C73 79.97(10) . . ?
C45 Na4 Ni2 37.14(6) . . ?
C45 Na4 C40 78.49(8) . . ?
C45 Na4 C44 93.27(9) . . ?
C45 Na4 C50 29.45(8) . . ?
C45 Na4 C46 29.63(8) . . ?
C45 Na4 C73 92.83(9) . . ?
C50 Na4 Ni2 59.26(6) . . ?
C50 Na4 C44 107.87(8) . . ?
C50 Na4 C73 119.95(10) . . ?
C46 Na4 Ni2 56.60(7) . . ?
C46 Na4 C44 109.40(10) . . ?
C46 Na4 C50 48.69(9) . . ?
C46 Na4 C73 72.10(10) . . ?
C73 Na4 Ni2 82.51(7) . . ?
C73 O6 Na4 114.78(17) . . ?
C76 O6 Na4 126.7(2) . . ?
C76 O6 C73 108.8(3) . . ?
C38A O3 Na2 114.0(6) . . ?
C38A O3 C35A 98.1(7) . . ?
C35A O3 Na2 140.2(8) . . ?
C68 O4 Na3 127.80(18) . . ?
C68 O4 C65 107.6(3) . . ?
C68 O4 C65A 106.0(4) . . ?
C65 O4 Na3 124.1(2) . . ?
C65A O4 Na3 118.9(4) . . ?
C31 O2 Na2 126.5(2) . . ?
C31 O2 C34 111.4(3) . . ?
C34 O2 Na2 120.6(2) . . ?
Ni1 C14 Na1 66.65(7) . 2_656 ?
Ni1 C14 H14 119.6(17) . . ?
Na1 C14 H14 53.5(17) 2_656 . ?
C13 C14 Ni1 68.14(13) . . ?
C13 C14 Na1 108.17(14) . 2_656 ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 121.5(17) . . ?
C15 C14 Ni1 110.34(16) . . ?
C15 C14 Na1 127.04(16) . 2_656 ?
C15 C14 H14 110.9(17) . . ?
Ni1 C13 Na1 70.36(7) . . ?
Ni1 C13 H13 119.3(16) . . ?
Na1 C13 H13 53.3(16) . . ?
C14 C13 Ni1 68.90(13) . . ?
C14 C13 Na1 119.69(15) . . ?
C14 C13 H13 119.2(15) . . ?
C26 C13 Ni1 108.02(15) . . ?
C26 C13 Na1 115.20(15) . . ?
C26 C13 C14 118.55(19) . . ?
C26 C13 H13 114.5(16) . . ?
C26 C21 C20 119.3(2) . . ?
C22 C21 C20 122.2(2) . . ?
C22 C21 C26 118.5(2) . . ?
C53 C58 C59 120.2(2) . . ?
C57 C58 C59 121.7(2) . . ?
C57 C58 C53 118.0(2) . . ?
C15 C20 C21 119.25(19) . . ?
C19 C20 C21 122.2(2) . . ?
C19 C20 C15 118.5(2) . . ?
C20 C15 C14 120.9(2) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 C20 118.3(2) . . ?
C21 C26 C13 121.4(2) . . ?
C25 C26 C13 120.2(2) . . ?
C25 C26 C21 118.3(2) . . ?
C69 O5 Na4 118.7(2) . . ?
C72 O5 Na4 121.1(3) . . ?
C72 O5 C69 110.4(3) . . ?
C27 O1 Na1 124.47(18) . . ?
C27 O1 C30 106.3(4) . . ?
C27 O1 C30A 107.7(4) . . ?
C30 O1 Na1 128.9(4) . . ?
C30A O1 Na1 124.1(4) . . ?
C60 C59 C58 121.7(2) . . ?
C60 C59 C64 119.2(2) . . ?
C64 C59 C58 119.0(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
Ni2 C39 Na3 72.06(7) . 2_565 ?
Ni2 C39 Na4 89.70(10) . . ?
Na4 C39 Na3 151.15(11) . 2_565 ?
C40 C39 Ni2 125.52(18) . . ?
C40 C39 Na3 89.17(15) . 2_565 ?
C40 C39 Na4 83.46(15) . . ?
C44 C39 Ni2 121.0(2) . . ?
C44 C39 Na3 118.97(17) . 2_565 ?
C44 C39 Na4 89.46(15) . . ?
C44 C39 C40 112.9(2) . . ?
C58 C53 C52 120.4(3) . . ?
C54 C53 C58 118.3(2) . . ?
C54 C53 C52 121.3(3) . . ?
Ni1 C7 Na1 68.41(7) . 2_656 ?
Ni1 C7 Na2 90.95(10) . . ?
Na2 C7 Na1 141.84(11) . 2_656 ?
C12 C7 Ni1 117.41(19) . . ?
C12 C7 Na1 130.33(19) . 2_656 ?
C12 C7 Na2 87.41(16) . . ?
C8 C7 Ni1 128.6(2) . . ?
C8 C7 Na1 85.02(16) . 2_656 ?
C8 C7 Na2 83.86(19) . . ?
C8 C7 C12 113.4(2) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 C58 122.0(2) . . ?
C56 C57 H57 119.0 . . ?
Ni1 C1 Na1 75.97(8) . . ?
Ni1 C1 Na2 90.61(9) . . ?
Na2 C1 Na1 154.53(11) . . ?
C6 C1 Ni1 119.82(17) . . ?
C6 C1 Na1 118.25(16) . . ?
C6 C1 Na2 87.18(14) . . ?
C6 C1 C2 113.0(2) . . ?
C2 C1 Ni1 126.3(2) . . ?
C2 C1 Na1 87.80(14) . . ?
C2 C1 Na2 82.87(14) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
Na3 C40 H40 77.9 2_565 . ?
Na4 C40 Na3 123.00(9) . 2_565 ?
Na4 C40 H40 104.2 . . ?
C39 C40 Na3 63.34(13) . 2_565 ?
C39 C40 Na4 66.47(14) . . ?
C39 C40 H40 117.9 . . ?
C41 C40 Na3 130.17(18) . 2_565 ?
C41 C40 Na4 99.80(17) . . ?
C41 C40 C39 124.3(2) . . ?
C41 C40 H40 117.9 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
Na2 C6 H6 110.3 . . ?
C1 C6 Na2 63.72(13) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 Na2 96.67(17) . . ?
C5 C6 C1 123.9(2) . . ?
C5 C6 H6 118.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25 119.1 . . ?
Na2 C12 H12 108.5 . . ?
C7 C12 Na2 63.40(15) . . ?
C7 C12 H12 118.0 . . ?
C11 C12 Na2 98.6(2) . . ?
C11 C12 C7 123.9(3) . . ?
C11 C12 H12 118.0 . . ?
C59 C60 H60 119.1 . . ?
C61 C60 C59 121.7(3) . . ?
C61 C60 H60 119.1 . . ?
Na1 C2 H2 79.6 . . ?
Na2 C2 Na1 125.72(10) . . ?
Na2 C2 H2 105.4 . . ?
C1 C2 Na1 63.92(13) . . ?
C1 C2 Na2 66.90(13) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 Na1 127.60(18) . . ?
C3 C2 Na2 98.12(16) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 H2 118.2 . . ?
Na4 C44 H44 110.2 . . ?
C39 C44 Na4 61.81(14) . . ?
C39 C44 H44 118.3 . . ?
C43 C44 Na4 98.33(18) . . ?
C43 C44 C39 123.4(3) . . ?
C43 C44 H44 118.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
Ni2 C45 Na3 72.99(8) . . ?
Ni2 C45 Na4 88.87(10) . . ?
Na4 C45 Na3 153.35(12) . . ?
C50 C45 Ni2 127.8(2) . . ?
C50 C45 Na3 90.00(15) . . ?
C50 C45 Na4 85.92(15) . . ?
C46 C45 Ni2 118.2(2) . . ?
C46 C45 Na3 121.69(17) . . ?
C46 C45 Na4 83.88(15) . . ?
C46 C45 C50 112.8(3) . . ?
Ni2 C51 Na3 69.68(8) . . ?
Ni2 C51 H51 120(2) . . ?
Na3 C51 H51 52(2) . . ?
C52 C51 Ni2 68.76(16) . . ?
C52 C51 Na3 118.45(19) . . ?
C52 C51 C64 119.7(2) . . ?
C52 C51 H51 123(2) . . ?
C64 C51 Ni2 110.08(19) . . ?
C64 C51 Na3 116.1(2) . . ?
C64 C51 H51 109(2) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
Na3 C50 H50 75.8 . . ?
Na4 C50 Na3 121.32(9) . . ?
Na4 C50 H50 109.4 . . ?
C45 C50 Na3 62.47(13) . . ?
C45 C50 Na4 64.63(13) . . ?
C45 C50 H50 117.8 . . ?
C49 C50 Na3 133.7(2) . . ?
C49 C50 Na4 96.81(19) . . ?
C49 C50 C45 124.5(3) . . ?
C49 C50 H50 117.8 . . ?
Ni2 C52 Na3 68.47(8) . 2_565 ?
Ni2 C52 H52 117.6(18) . . ?
Na3 C52 H52 50.4(18) 2_565 . ?
C53 C52 Ni2 115.52(18) . . ?
C53 C52 Na3 127.6(2) . 2_565 ?
C53 C52 H52 111.0(18) . . ?
C51 C52 Ni2 68.43(16) . . ?
C51 C52 Na3 110.83(18) . 2_565 ?
C51 C52 C53 118.9(3) . . ?
C51 C52 H52 119.4(18) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
O4 C68 H68A 110.4 . . ?
O4 C68 H68B 110.4 . . ?
O4 C68 C67 106.5(3) . . ?
H68A C68 H68B 108.6 . . ?
C67 C68 H68A 110.4 . . ?
C67 C68 H68B 110.4 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.7(3) . . ?
C43 C42 H42 120.6 . . ?
C53 C54 H54 118.8 . . ?
C55 C54 C53 122.3(3) . . ?
C55 C54 H54 118.8 . . ?
C59 C64 C51 120.6(3) . . ?
C63 C64 C59 117.6(3) . . ?
C63 C64 C51 121.7(3) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
Na1 C8 H8 68.9 2_656 . ?
Na2 C8 Na1 121.79(10) . 2_656 ?
Na2 C8 H8 105.1 . . ?
C7 C8 Na1 67.58(16) . 2_656 ?
C7 C8 Na2 66.32(16) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 Na1 136.2(3) . 2_656 ?
C9 C8 Na2 98.9(2) . . ?
C9 C8 C7 123.5(3) . . ?
C9 C8 H8 118.3 . . ?
Na4 C46 H46 109.5 . . ?
C45 C46 Na4 66.49(14) . . ?
C45 C46 H46 118.2 . . ?
C47 C46 Na4 94.8(2) . . ?
C47 C46 C45 123.6(3) . . ?
C47 C46 H46 118.2 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
O1 C27 H27A 109.9 . . ?
O1 C27 H27B 109.9 . . ?
O1 C27 C28 109.1(3) . . ?
O1 C27 C28A 99.4(5) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C50 C49 H49 120.4 . . ?
C48 C49 C50 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.8(3) . . ?
C62 C61 H61 120.6 . . ?
C64 C63 H63 119.0 . . ?
C62 C63 C64 122.0(3) . . ?
C62 C63 H63 119.0 . . ?
C49 C48 H48 120.5 . . ?
C49 C48 C47 119.1(3) . . ?
C47 C48 H48 120.5 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
O6 C73 H73B 110.6 . . ?
O6 C73 H73A 110.6 . . ?
O6 C73 C74 105.8(3) . . ?
H73B C73 H73A 108.7 . . ?
C74 C73 H73B 110.6 . . ?
C74 C73 H73A 110.6 . . ?
H66A C66 H66B 109.2 . . ?
C67 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
C65 C66 C67 102.2(3) . . ?
C65A C66 C67 110.0(5) . . ?
C68 C67 C66 102.3(3) . . ?
C68 C67 H67A 111.3 . . ?
C68 C67 H67B 111.3 . . ?
C66 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
O6 C76 H76A 109.9 . . ?
O6 C76 H76B 109.9 . . ?
O6 C76 C75 109.1(3) . . ?
H76A C76 H76B 108.3 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H32A C32 H32B 109.2 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C33 C32 C31 102.2(4) . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
O2 C31 C32 107.4(3) . . ?
O2 C31 H31A 110.2 . . ?
O2 C31 H31B 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C76 C75 H75A 111.5 . . ?
C76 C75 H75B 111.5 . . ?
C76 C75 C74 101.2(3) . . ?
H75A C75 H75B 109.3 . . ?
C74 C75 H75A 111.5 . . ?
C74 C75 H75B 111.5 . . ?
O5 C69 H69A 111.6 . . ?
O5 C69 H69B 111.6 . . ?
H69A C69 H69B 109.4 . . ?
C70 C69 O5 100.8(4) . . ?
C70 C69 H69A 111.6 . . ?
C70 C69 H69B 111.6 . . ?
C73 C74 C75 103.6(3) . . ?
C73 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
C75 C74 H74A 111.0 . . ?
C75 C74 H74B 111.0 . . ?
H74A C74 H74B 109.0 . . ?
O1 C30 H30A 109.9 . . ?
O1 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C29 C30 O1 109.0(6) . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
O4 C65 H65A 110.8 . . ?
O4 C65 H65B 110.8 . . ?
C66 C65 O4 104.9(3) . . ?
C66 C65 H65A 110.8 . . ?
C66 C65 H65B 110.8 . . ?
H65A C65 H65B 108.8 . . ?
C69 C70 H70A 110.2 . . ?
C69 C70 H70B 110.2 . . ?
C69 C70 C71 107.6(4) . . ?
H70A C70 H70B 108.5 . . ?
C71 C70 H70A 110.2 . . ?
C71 C70 H70B 110.2 . . ?
C27 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
C29 C28 C27 102.5(5) . . ?
C29 C28 H28A 111.3 . . ?
C29 C28 H28B 111.3 . . ?
C32 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
C32 C33 C34 101.3(3) . . ?
H33A C33 H33B 109.3 . . ?
C34 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C70 C71 H71A 111.9 . . ?
C70 C71 H71B 111.9 . . ?
C70 C71 C72 99.1(4) . . ?
H71A C71 H71B 109.6 . . ?
C72 C71 H71A 111.9 . . ?
C72 C71 H71B 111.9 . . ?
O5 C72 C71 106.5(4) . . ?
O5 C72 H72A 110.4 . . ?
O5 C72 H72B 110.4 . . ?
C71 C72 H72A 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
O2 C34 C33 99.0(4) . . ?
O2 C34 H34A 112.0 . . ?
O2 C34 H34B 112.0 . . ?
C33 C34 H34A 112.0 . . ?
C33 C34 H34B 112.0 . . ?
H34A C34 H34B 109.7 . . ?
C30 C29 C28 110.7(6) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C38 C37 C35 79.3(6) . . ?
C38 C37 C36 109.4(8) . . ?
C35 C37 H37A 95.7 . . ?
C35 C37 H37B 148.7 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C36 C37 C35 41.0(5) . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
O3A C38 C37 103.2(7) . . ?
O3A C38 H38A 111.1 . . ?
O3A C38 H38B 111.1 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C36 C35 O3A 114.5(8) . . ?
O3A C35 H35A 108.6 . . ?
O3A C35 H35B 108.6 . . ?
C37 C36 H36A 113.4 . . ?
C37 C36 H36B 113.4 . . ?
C35 C36 C37 91.3(9) . . ?
C35 C36 H36A 113.4 . . ?
C35 C36 H36B 113.4 . . ?
H36A C36 H36B 110.7 . . ?
O4 C65A H65C 111.7 . . ?
O4 C65A H65D 111.7 . . ?
C66 C65A O4 100.3(6) . . ?
C66 C65A H65C 111.7 . . ?
C66 C65A H65D 111.7 . . ?
H65C C65A H65D 109.5 . . ?
O3 C38A H38C 110.9 . . ?
O3 C38A H38D 110.9 . . ?
O3 C38A C37A 104.4(9) . . ?
H38C C38A H38D 108.9 . . ?
C37A C38A H38C 110.9 . . ?
C37A C38A H38D 110.9 . . ?
O3 C35A H35C 111.4 . . ?
O3 C35A H35D 111.4 . . ?
O3 C35A C36A 101.9(9) . . ?
H35C C35A H35D 109.3 . . ?
C36A C35A H35C 111.4 . . ?
C36A C35A H35D 111.4 . . ?
C38 O3A Na2 123.4(6) . . ?
C38 O3A C35 98.9(7) . . ?
C35 O3A Na2 105.5(5) . . ?
C35A C36A H36C 111.8 . . ?
C35A C36A H36D 111.8 . . ?
H36C C36A H36D 109.5 . . ?
C37A C36A C35A 99.9(8) . . ?
C37A C36A H36C 111.8 . . ?
C37A C36A H36D 111.8 . . ?
C38A C37A C36A 103.7(8) . . ?
C38A C37A H37C 111.0 . . ?
C38A C37A H37D 111.0 . . ?
C36A C37A H37C 111.0 . . ?
C36A C37A H37D 111.0 . . ?
H37C C37A H37D 109.0 . . ?
C27 C28A H28C 110.0 . . ?
C27 C28A H28D 110.0 . . ?
H28C C28A H28D 108.4 . . ?
C29A C28A C27 108.5(7) . . ?
C29A C28A H28C 110.0 . . ?
C29A C28A H28D 110.0 . . ?
C28A C29A H29C 109.7 . . ?
C28A C29A H29D 109.7 . . ?
H29C C29A H29D 108.2 . . ?
C30A C29A C28A 109.9(7) . . ?
C30A C29A H29C 109.7 . . ?
C30A C29A H29D 109.7 . . ?
O1 C30A H30C 109.5 . . ?
O1 C30A H30D 109.5 . . ?
C29A C30A O1 110.7(7) . . ?
C29A C30A H30C 109.5 . . ?
C29A C30A H30D 109.5 . . ?
H30C C30A H30D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C14 C13 Na1 50.59(12) . . . . ?
Ni1 C14 C13 C26 -99.6(2) . . . . ?
Ni1 C14 C15 C20 66.1(3) . . . . ?
Ni1 C14 C15 C16 -111.1(2) . . . . ?
Ni1 C13 C26 C21 -68.1(2) . . . . ?
Ni1 C13 C26 C25 110.4(2) . . . . ?
Ni1 C7 C12 Na2 -89.72(17) . . . . ?
Ni1 C7 C12 C11 -171.9(2) . . . . ?
Ni1 C7 C8 Na1 -57.1(2) . . . 2_656 ?
Ni1 C7 C8 Na2 86.3(2) . . . . ?
Ni1 C7 C8 C9 171.3(3) . . . . ?
Ni1 C1 C6 Na2 89.09(15) . . . . ?
Ni1 C1 C6 C5 169.0(2) . . . . ?
Ni1 C1 C2 Na1 70.76(16) . . . . ?
Ni1 C1 C2 Na2 -85.49(17) . . . . ?
Ni1 C1 C2 C3 -169.85(19) . . . . ?
Ni2 C39 C40 Na3 -67.12(16) . . . 2_565 ?
Ni2 C39 C40 Na4 84.93(18) . . . . ?
Ni2 C39 C40 C41 170.8(2) . . . . ?
Ni2 C39 C44 Na4 -89.32(17) . . . . ?
Ni2 C39 C44 C43 -170.3(2) . . . . ?
Ni2 C45 C50 Na3 68.26(17) . . . . ?
Ni2 C45 C50 Na4 -85.39(18) . . . . ?
Ni2 C45 C50 C49 -165.8(2) . . . . ?
Ni2 C45 C46 Na4 85.42(15) . . . . ?
Ni2 C45 C46 C47 165.1(3) . . . . ?
Ni2 C51 C52 Na3 -55.07(11) . . . 2_565 ?
Ni2 C51 C52 C53 108.1(2) . . . . ?
Ni2 C51 C64 C59 -73.2(3) . . . . ?
Ni2 C51 C64 C63 104.2(3) . . . . ?
Na3 O4 C68 C67 172.3(3) . . . . ?
Na3 O4 C65 C66 162.0(3) . . . . ?
Na3 O4 C65A C66 -170.6(5) . . . . ?
Na3 C39 C40 Na4 152.05(10) 2_565 . . . ?
Na3 C39 C40 C41 -122.1(2) 2_565 . . . ?
Na3 C39 C44 Na4 -174.86(19) 2_565 . . . ?
Na3 C39 C44 C43 104.1(3) 2_565 . . . ?
Na3 C45 C50 Na4 -153.65(11) . . . . ?
Na3 C45 C50 C49 125.9(3) . . . . ?
Na3 C45 C46 Na4 172.0(2) . . . . ?
Na3 C45 C46 C47 -108.3(3) . . . . ?
Na3 C51 C52 Ni2 50.63(14) . . . . ?
Na3 C51 C52 Na3 -4.4(2) . . . 2_565 ?
Na3 C51 C52 C53 158.73(18) . . . . ?
Na3 C51 C64 C59 -149.8(2) . . . . ?
Na3 C51 C64 C63 27.6(3) . . . . ?
Na3 C50 C49 C48 84.4(4) . . . . ?
Na1 C14 C13 Ni1 -54.47(9) 2_656 . . . ?
Na1 C14 C13 Na1 -3.88(19) 2_656 . . . ?
Na1 C14 C13 C26 -154.12(17) 2_656 . . . ?
Na1 C14 C15 C20 141.63(19) 2_656 . . . ?
Na1 C14 C15 C16 -35.6(3) 2_656 . . . ?
Na1 C13 C26 C21 -144.40(18) . . . . ?
Na1 C13 C26 C25 34.1(3) . . . . ?
Na1 O1 C27 C28 -170.4(4) . . . . ?
Na1 O1 C27 C28A -140.7(7) . . . . ?
Na1 O1 C30 C29 175.7(5) . . . . ?
Na1 O1 C30A C29A 145.9(8) . . . . ?
Na1 C7 C12 Na2 -173.8(2) 2_656 . . . ?
Na1 C7 C12 C11 104.0(3) 2_656 . . . ?
Na1 C7 C8 Na2 143.44(9) 2_656 . . . ?
Na1 C7 C8 C9 -131.6(4) 2_656 . . . ?
Na1 C1 C6 Na2 178.55(17) . . . . ?
Na1 C1 C6 C5 -101.5(3) . . . . ?
Na1 C1 C2 Na2 -156.25(10) . . . . ?
Na1 C1 C2 C3 119.4(2) . . . . ?
Na1 C8 C9 C10 -91.3(5) 2_656 . . . ?
Na2 O3 C38A C37A 100.7(8) . . . . ?
Na2 O3 C35A C36A -91.9(12) . . . . ?
Na2 O2 C31 C32 -169.7(3) . . . . ?
Na2 O2 C34 C33 145.5(3) . . . . ?
Na2 C7 C12 C11 -82.2(3) . . . . ?
Na2 C7 C8 Na1 -143.44(9) . . . 2_656 ?
Na2 C7 C8 C9 85.0(4) . . . . ?
Na2 C1 C6 C5 79.9(2) . . . . ?
Na2 C1 C2 Na1 156.25(10) . . . . ?
Na2 C1 C2 C3 -84.4(2) . . . . ?
Na2 C6 C5 C4 64.0(3) . . . . ?
Na2 C12 C11 C10 -64.9(4) . . . . ?
Na2 C8 C9 C10 67.8(5) . . . . ?
Na4 O6 C73 C74 136.7(3) . . . . ?
Na4 O6 C76 C75 -154.7(3) . . . . ?
Na4 O5 C69 C70 -134.8(3) . . . . ?
Na4 O5 C72 C71 158.4(3) . . . . ?
Na4 C39 C40 Na3 -152.05(10) . . . 2_565 ?
Na4 C39 C40 C41 85.9(3) . . . . ?
Na4 C39 C44 C43 -81.0(3) . . . . ?
Na4 C44 C43 C42 -63.1(3) . . . . ?
Na4 C45 C50 Na3 153.65(11) . . . . ?
Na4 C45 C50 C49 -80.4(3) . . . . ?
Na4 C45 C46 C47 79.7(3) . . . . ?
Na4 C50 C49 C48 -62.5(3) . . . . ?
Na4 C46 C47 C48 67.8(4) . . . . ?
O6 C73 C74 C75 27.9(5) . . . . ?
O6 C76 C75 C74 27.3(5) . . . . ?
O3 C38A C37A C36A 34.6(11) . . . . ?
O3 C35A C36A C37A -31.0(11) . . . . ?
O4 C68 C67 C66 23.0(4) . . . . ?
C14 C13 C26 C21 7.1(3) . . . . ?
C14 C13 C26 C25 -174.3(2) . . . . ?
C14 C15 C16 C17 174.2(3) . . . . ?
C13 C14 C15 C20 -9.6(3) . . . . ?
C13 C14 C15 C16 173.1(2) . . . . ?
C13 C26 C25 C24 -175.8(3) . . . . ?
C21 C20 C15 C14 8.0(3) . . . . ?
C21 C20 C15 C16 -174.7(2) . . . . ?
C21 C20 C19 C18 176.9(2) . . . . ?
C21 C26 C25 C24 2.8(4) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C58 C59 C60 C61 -175.1(2) . . . . ?
C58 C59 C64 C51 -9.8(3) . . . . ?
C58 C59 C64 C63 172.7(2) . . . . ?
C58 C53 C52 Ni2 69.0(3) . . . . ?
C58 C53 C52 Na3 150.68(19) . . . 2_565 ?
C58 C53 C52 C51 -9.3(4) . . . . ?
C58 C53 C54 C55 0.1(4) . . . . ?
C58 C57 C56 C55 -0.5(4) . . . . ?
C20 C21 C26 C13 -8.8(3) . . . . ?
C20 C21 C26 C25 172.6(2) . . . . ?
C20 C21 C22 C23 -173.8(3) . . . . ?
C20 C15 C16 C17 -3.1(4) . . . . ?
C20 C19 C18 C17 -1.6(4) . . . . ?
C15 C14 C13 Ni1 101.7(2) . . . . ?
C15 C14 C13 Na1 152.31(17) . . . . ?
C15 C14 C13 C26 2.1(3) . . . . ?
C15 C20 C19 C18 -0.7(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C26 C21 C20 C15 1.2(3) . . . . ?
C26 C21 C20 C19 -176.4(2) . . . . ?
C26 C21 C22 C23 3.3(4) . . . . ?
C26 C25 C24 C23 0.5(5) . . . . ?
O5 C69 C70 C71 -32.7(5) . . . . ?
O1 C27 C28 C29 -14.7(7) . . . . ?
O1 C27 C28A C29A -18.7(11) . . . . ?
O1 C30 C29 C28 1.3(10) . . . . ?
C59 C58 C53 C52 2.7(3) . . . . ?
C59 C58 C53 C54 -177.0(2) . . . . ?
C59 C58 C57 C56 177.2(2) . . . . ?
C59 C60 C61 C62 1.9(4) . . . . ?
C59 C64 C63 C62 3.2(4) . . . . ?
C19 C20 C15 C14 -174.3(2) . . . . ?
C19 C20 C15 C16 3.0(3) . . . . ?
C39 C44 C43 C42 -1.4(5) . . . . ?
C53 C58 C59 C60 -175.1(2) . . . . ?
C53 C58 C59 C64 6.9(3) . . . . ?
C53 C58 C57 C56 0.5(3) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C7 C12 C11 C10 -1.3(5) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C57 C58 C59 C60 8.3(3) . . . . ?
C57 C58 C59 C64 -169.7(2) . . . . ?
C57 C58 C53 C52 179.4(2) . . . . ?
C57 C58 C53 C54 -0.3(3) . . . . ?
C57 C56 C55 C54 0.3(4) . . . . ?
C1 C6 C5 C4 1.3(4) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C40 C39 C44 Na4 82.7(2) . . . . ?
C40 C39 C44 C43 1.7(4) . . . . ?
C40 C41 C42 C43 0.7(4) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C6 C1 C2 Na1 -119.9(2) . . . . ?
C6 C1 C2 Na2 83.86(18) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C25 C24 C23 C22 -1.9(5) . . . . ?
C12 C7 C8 Na1 132.1(2) . . . 2_656 ?
C12 C7 C8 Na2 -84.5(2) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
C12 C11 C10 C9 2.1(6) . . . . ?
C60 C59 C64 C51 172.2(2) . . . . ?
C60 C59 C64 C63 -5.3(4) . . . . ?
C60 C61 C62 C63 -4.1(5) . . . . ?
C2 C1 C6 Na2 -81.03(18) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C44 C39 C40 Na3 121.3(2) . . . 2_565 ?
C44 C39 C40 Na4 -86.6(2) . . . . ?
C44 C39 C40 C41 -0.8(4) . . . . ?
C4 C3 C2 Na1 83.0(3) . . . . ?
C4 C3 C2 Na2 -65.6(3) . . . . ?
C4 C3 C2 C1 2.0(4) . . . . ?
C22 C21 C20 C15 178.2(2) . . . . ?
C22 C21 C20 C19 0.6(4) . . . . ?
C22 C21 C26 C13 174.0(2) . . . . ?
C22 C21 C26 C25 -4.5(3) . . . . ?
C45 C50 C49 C48 1.3(5) . . . . ?
C45 C46 C47 C48 2.9(5) . . . . ?
C51 C64 C63 C62 -174.3(3) . . . . ?
C50 C45 C46 Na4 -82.95(19) . . . . ?
C50 C45 C46 C47 -3.3(4) . . . . ?
C50 C49 C48 C47 -1.8(5) . . . . ?
C52 C53 C54 C55 -179.6(3) . . . . ?
C52 C51 C64 C59 3.2(4) . . . . ?
C52 C51 C64 C63 -179.5(3) . . . . ?
C68 O4 C65 C66 -25.6(5) . . . . ?
C68 O4 C65A C66 37.0(9) . . . . ?
C42 C41 C40 Na3 -82.6(3) . . . 2_565 ?
C42 C41 C40 Na4 67.8(3) . . . . ?
C42 C41 C40 C39 -0.3(4) . . . . ?
C54 C53 C52 Ni2 -111.3(3) . . . . ?
C54 C53 C52 Na3 -29.6(3) . . . 2_565 ?
C54 C53 C52 C51 170.4(3) . . . . ?
C64 C59 C60 C61 2.9(4) . . . . ?
C64 C51 C52 Ni2 -101.7(2) . . . . ?
C64 C51 C52 Na3 -156.7(2) . . . 2_565 ?
C64 C51 C52 C53 6.4(4) . . . . ?
C64 C63 C62 C61 1.6(5) . . . . ?
C8 C7 C12 Na2 82.2(2) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C46 C45 C50 Na3 -124.7(2) . . . . ?
C46 C45 C50 Na4 81.6(2) . . . . ?
C46 C45 C50 C49 1.2(4) . . . . ?
C27 O1 C30 C29 -10.7(8) . . . . ?
C27 O1 C30A C29A -13.0(12) . . . . ?
C27 C28 C29 C30 7.9(9) . . . . ?
C27 C28A C29A C30A 12.1(17) . . . . ?
C11 C10 C9 C8 -1.7(7) . . . . ?
C49 C48 C47 C46 -0.1(6) . . . . ?
C73 O6 C76 C75 -11.0(5) . . . . ?
C67 C66 C65 O4 39.2(5) . . . . ?
C67 C66 C65A O4 -22.2(10) . . . . ?
C76 O6 C73 C74 -11.7(4) . . . . ?
C76 C75 C74 C73 -33.6(5) . . . . ?
C32 C33 C34 O2 38.9(5) . . . . ?
C31 O2 C34 C33 -21.1(5) . . . . ?
C31 C32 C33 C34 -41.8(5) . . . . ?
C69 O5 C72 C71 12.9(6) . . . . ?
C69 C70 C71 C72 40.0(5) . . . . ?
C30 O1 C27 C28 15.8(6) . . . . ?
C65 O4 C68 C67 0.3(4) . . . . ?
C65 C66 C67 C68 -38.5(5) . . . . ?
C70 C71 C72 O5 -31.5(6) . . . . ?
C33 C32 C31 O2 30.4(5) . . . . ?
C72 O5 C69 C70 11.5(5) . . . . ?
C34 O2 C31 C32 -4.0(5) . . . . ?
C37 C38 O3A Na2 112.1(8) . . . . ?
C37 C38 O3A C35 -3.2(9) . . . . ?
C38 C37 C36 C35 -45.2(12) . . . . ?
C35 C37 C38 O3A 2.4(7) . . . . ?
C36 C37 C38 O3A 30.7(12) . . . . ?
C36 C35 O3A Na2 -158.1(9) . . . . ?
C36 C35 O3A C38 -29.7(12) . . . . ?
C65A O4 C68 C67 -38.7(7) . . . . ?
C65A C66 C67 C68 0.8(8) . . . . ?
C38A O3 C35A C36A 52.5(11) . . . . ?
C35A O3 C38A C37A -55.3(11) . . . . ?
C35A C36A C37A C38A -1.5(11) . . . . ?
O3A C35 C36 C37 44.6(12) . . . . ?
C28A C29A C30A O1 0.1(16) . . . . ?
C30A O1 C27 C28A 18.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 87.5 12.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# 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_23EH333_AMB-1249
_database_code_depnum_ccdc_archive 'CCDC 2326097'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_date             2023-11-22T17:11:13-00:00

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

_chemical_formula_moiety         'C52 H62 K2 Ni O8'
_chemical_formula_sum            'C52 H62 K2 Ni O8'
_chemical_formula_weight         951.92
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.7188(3)
_cell_length_b                   26.1144(5)
_cell_length_c                   19.8447(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9700.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    15202
_cell_measurement_theta_min      4.457
_cell_measurement_theta_max      73.756

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

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.063
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             4032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0569
0 1 0 0.0241
0 -1 0 0.0388
0 1 -1 0.0563
0 -1 1 0.0875
1 1 1 0.0667
-1 -1 -1 0.0811
1 1 0 0.0398
-1 -1 0 0.0663
1 1 -1 0.0594
0 0 1 0.1021
1 0 -1 0.0753
-1 0 1 0.0985
-1 0 0 0.0605
1 0 0 0.0533
1 0 1 0.0865
-1 1 1 0.0834
-1 1 0 0.0486
1 -1 0 0.0543
-1 1 -1 0.0718
1 -1 1 0.0888

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -0.9994 -1.0003 -0.0037 0.0581 0.0782
0.0003 1.0011 0.0001 0.02 -0.0556 -0.0023
-0.0003 -1.0011 -0.0001 -0.02 0.0556 0.0023
0.0003 1.0028 -1.0001 0.0362 -0.0531 0.0735
-0.0003 -1.0028 1.0001 -0.0362 0.0531 -0.0735
1.0006 0.9993 0.9993 0.0793 -0.0303 -0.0952
-1.0006 -0.9993 -0.9993 -0.0793 0.0303 0.0952
1.0007 1.001 -0.0008 0.0956 -0.0277 -0.0193
-1.0007 -1.001 0.0008 -0.0956 0.0277 0.0193
1.0008 1.0027 -1.001 0.1118 -0.0252 0.0565
-0.0001 -0.0017 1.0002 -0.0162 -0.0025 -0.0758
1.0005 0.0016 -1.0011 0.0919 0.0303 0.0589
-1.0005 -0.0016 1.0011 -0.0919 -0.0303 -0.0589
-1.0004 0.0001 0.0009 -0.0756 -0.0278 0.017
1.0004 -0.0001 -0.0009 0.0756 0.0278 -0.017
1.0004 -0.0018 0.9993 0.0594 0.0253 -0.0928
-1.0002 0.9995 1.0012 -0.0719 -0.0859 -0.0612
-1.0001 1.0012 0.001 -0.0557 -0.0834 0.0147
1.0001 -1.0012 -0.001 0.0557 0.0834 -0.0147
-1.0001 1.0029 -0.9992 -0.0394 -0.0809 0.0905
1.0001 -1.0029 0.9992 0.0394 0.0809 -0.0905


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

_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
        Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.981
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.863
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.32
_oxdiff_exptl_absorpt_empirical_full_min 0.768

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0755822
_diffrn_orient_matrix_ub_12      0.0199078
_diffrn_orient_matrix_ub_13      -0.0161983
_diffrn_orient_matrix_ub_21      0.0277881
_diffrn_orient_matrix_ub_22      -0.0555022
_diffrn_orient_matrix_ub_23      -0.002594
_diffrn_orient_matrix_ub_31      -0.0170575
_diffrn_orient_matrix_ub_32      -0.002331
_diffrn_orient_matrix_ub_33      -0.0758399
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_number            87034
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.661
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.872
_reflns_Friedel_fraction_full    0.774
_reflns_Friedel_fraction_max     0.76
_reflns_Friedel_coverage         0.731
_reflns_number_total             17300
_reflns_number_gt                12004
_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   -120.00 -95.00   0.50    6.00    --  -49.99-128.00-107.00   50
  2  ω    -83.00 -14.00   0.50    6.00    --  -49.99 128.00 -32.00  138
  3  ω   -104.00 -79.00   0.50    6.00    --  -49.99-142.00  81.00   50
  4  ω     50.00  75.00   0.50    6.00    --   49.99-142.00  81.00   50
  5  ω     37.00  94.00   0.50    6.00    --   49.99-128.00-107.00  114
  6  ω    -78.00 -53.00   0.50   10.00    --  -90.00 128.00 -32.00   50
  7  ω   -140.00-115.00   0.50   10.00    --  -90.00-128.00-107.00   50
  8  ω    -68.00 -43.00   0.50   10.00    --  -90.00 142.00 137.00   50
  9  ω   -133.00-108.00   0.50   10.00    --  -90.00-142.00  81.00   50
 10  ω    104.00 129.00   0.50   10.00    --  111.50 142.00 137.00   50
 11  ω    111.00 136.00   0.50   10.00    --  111.50 128.00 -32.00   50
 12  ω     55.00  80.00   0.50   10.00    --  111.50-128.00-107.00   50
 13  ω    -86.00 -45.00   0.50    6.00    --  -49.99 -38.00  30.00   82
 14  ω     47.00 112.00   0.50    6.00    --   49.99  19.00   0.00  130
 15  ω     48.00 121.00   0.50    6.00    --   49.99  19.00  60.00  146
 16  ω   -154.00-127.00   0.50   10.00    --  -90.00 -73.00  16.66   54
 17  ω     42.00  68.00   0.50   10.00    --  111.50 -77.00-120.00   52
 18  ω     47.00  89.00   0.50   10.00    --  111.50 -77.00   0.00   84
 19  ω     99.00 158.00   0.50   10.00    --  111.50  61.00  30.00  118
 20  ω    129.00 176.00   0.50   10.00    --  111.50  77.00  30.00   94
 21  ω     85.00 118.00   0.50   10.00    --  111.50   0.00 120.00   66
 22  ω     92.00 120.00   0.50   10.00    --  111.50  77.00  30.00   56
 23  ω    110.00 169.00   0.50   10.00    --  111.50  30.00 150.00  118
 24  ω    140.00 171.00   0.50   10.00    --  111.50  45.00  90.00   62
 25  ω    128.00 177.00   0.50   10.00    --  111.50  15.00   0.00   98
 26  ω     94.00 147.00   0.50   10.00    --  111.50  77.00  60.00  106
 27  ω     98.00 178.00   0.50   10.00    --  111.50  61.00  60.00  160
 28  ω     41.00  67.00   0.50   10.00    --  111.50 -61.00-150.00   52
 29  ω    124.00 178.00   0.50   10.00    --  111.50  77.00   0.00  108
 30  ω    153.00 178.00   0.50   10.00    --  111.50  61.00  90.00   50
 31  ω     41.00  71.00   0.50   10.00    --  111.50 -61.00  90.00   60
 32  ω    104.00 129.00   0.50   10.00    --  111.50  61.00  90.00   50
 33  ω     59.00 108.00   0.50   10.00    --  111.50-125.00  90.00   98
 34  ω     92.00 160.00   0.50   10.00    --  111.50  77.00 -60.00  136
;

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

_computing_data_collection       
'CrysAlisPro system (CCD 42.101a 64-bit (release 31-08-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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


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


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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0542P)²+3.2655P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.000126(19)
_refine_ls_number_reflns         17300
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.056

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

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Uiso/Uaniso restraints and constraints
        Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
        3.a Ternary CH refined with riding coordinates:
 C100(H100)
        3.b Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C26(H26A,H26B), C27(H27A,H27B), C79(H79A,H79B), C31(H31A,
 H31B), C30(H30B,H30A), C34(H34A,H34B), C86(H86A,H86B), C83(H83A,H83B),
 C87(H87A,H87B), C39(H39B,H39A), C35(H35A,H35B), C82(H82A,H82B), C91(H91A,H91B),
  C38(H38B,H38A), C90(H90A,H90B)
        3.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C68(H68), C43(H43), C94(H94), C5(H5), C69(H69), C42(H42), C46(H46),
 C16(H16), C97(H97), C66(H66), C50(H50), C62(H62), C63(H63), C56(H56), C44(H44),
  C13(H13), C52(H52), C98(H98), C60(H60), C96(H96), C51(H51), C103(H103),
 C95(H95), C17(H17), C14(H14), C59(H59), C57(H57), C8(H8), C7(H7), C65(H65),
 C49(H49), C4(H4), C48(H48), C10(H10), C101(H101), C104(H104), C11(H11),
 C102(H102)
        3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28C,H28A,H28B), C40(H40A,H40B,H40C), C80(H80A,H80B,
 H80C), C77(H77A,H77B,H77C), C29(H29A,H29B,H29C), C92(H92A,H92B,H92C), C81(H81A,
 H81B,H81C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C),
 C85(H85A,H85B,H85C), C84(H84A,H84B,H84C), C89(H89A,H89B,H89C), C37(H37A,H37B,
 H37C), C88(H88A,H88B,H88C)
;

#----------------------------------------------------------------------------#
#                   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'
K K 0.3868 1.0657 '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 0.37523(4) 0.37675(3) 0.50482(5) 0.0358(2) Uani 1 1 d . . . . .
Ni2 Ni 0.36909(5) 0.87958(4) 0.53058(5) 0.0408(3) Uani 1 1 d . . . . .
K1 K 0.49017(6) 0.30327(5) 0.55743(7) 0.0442(3) Uani 1 1 d . . . . .
K3 K 0.48897(6) 0.80261(5) 0.56836(7) 0.0465(3) Uani 1 1 d . . . . .
K2 K 0.30546(7) 0.46357(5) 0.43080(8) 0.0539(4) Uani 1 1 d . . . . .
K4 K 0.30190(8) 0.96044(7) 0.42372(11) 0.0810(6) Uani 1 1 d . . . . .
O1 O 0.5372(2) 0.21069(16) 0.6140(2) 0.0502(10) Uani 1 1 d . . . . .
O8 O 0.2782(2) 0.55090(16) 0.3630(2) 0.0534(11) Uani 1 1 d . . . . .
O10 O 0.5195(2) 0.79245(17) 0.7052(2) 0.0564(11) Uani 1 1 d . . . . .
O2 O 0.5122(2) 0.29681(16) 0.6953(2) 0.0498(10) Uani 1 1 d . . . . .
O9 O 0.5327(2) 0.70702(16) 0.6182(2) 0.0529(10) Uani 1 1 d . . . . .
O3 O 0.5887(2) 0.26614(18) 0.4662(2) 0.0571(11) Uani 1 1 d . . . . .
O4 O 0.62805(19) 0.34039(17) 0.5660(2) 0.0549(11) Uani 1 1 d . . . . .
O11 O 0.5803(2) 0.7660(2) 0.4690(2) 0.0623(12) Uani 1 1 d . . . . .
O13 O 0.1549(2) 0.94297(19) 0.4214(3) 0.0667(13) Uani 1 1 d . . . . .
O16 O 0.2799(3) 1.0483(2) 0.3530(3) 0.0748(15) Uani 1 1 d . . . . .
O5 O 0.1641(2) 0.4379(2) 0.3989(3) 0.0716(14) Uani 1 1 d . . . . .
O12 O 0.6290(2) 0.8355(2) 0.5702(3) 0.0751(15) Uani 1 1 d . . . . .
O7 O 0.3059(3) 0.4597(2) 0.2918(3) 0.0668(13) Uani 1 1 d . . . . .
O6 O 0.2026(3) 0.4819(3) 0.5214(3) 0.0778(16) Uani 1 1 d . . . . .
C15 C 0.3091(3) 0.2381(3) 0.6931(3) 0.0467(15) Uani 1 1 d . . . . .
C76 C 0.3466(3) 0.7062(2) 0.5908(3) 0.0375(13) Uani 1 1 d . . . . .
C75 C 0.3720(2) 0.6642(2) 0.5511(3) 0.0368(13) Uani 1 1 d . . . . .
C45 C 0.5181(3) 0.4571(2) 0.3749(3) 0.0421(14) Uani 1 1 d . . . . .
H45 H 0.533754 0.491539 0.371021 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3319(3) 0.2260(2) 0.6259(3) 0.0436(14) Uani 1 1 d . . . . .
C71 C 0.3274(2) 0.7536(2) 0.5597(3) 0.0369(12) Uani 1 1 d . . . . .
C24 C 0.3226(2) 0.2618(2) 0.5733(3) 0.0371(13) Uani 1 1 d . . . . .
C54 C 0.2827(3) 0.8460(2) 0.4942(4) 0.0487(16) Uani 1 1 d . . . . .
C74 C 0.3772(3) 0.6692(2) 0.4795(3) 0.0402(14) Uani 1 1 d . . . . .
C2 C 0.3001(3) 0.3325(3) 0.4644(3) 0.0467(15) Uani 1 1 d . . . . .
C68 C 0.3118(3) 0.7416(3) 0.6987(3) 0.0495(15) Uani 1 1 d . . . . .
H68 H 0.305085 0.737845 0.74591 0.059 Uiso 1 1 calc R U . . .
C58 C 0.3519(3) 0.7184(3) 0.3760(3) 0.0472(15) Uani 1 1 d . . . . .
C43 C 0.5167(3) 0.3713(2) 0.3355(3) 0.0476(14) Uani 1 1 d . . . . .
H43 H 0.532758 0.345761 0.304908 0.057 Uiso 1 1 calc R U . . .
C67 C 0.3391(3) 0.6999(3) 0.6614(3) 0.0438(14) Uani 1 1 d . . . . .
C41 C 0.4440(3) 0.3928(2) 0.4350(3) 0.0366(12) Uani 1 1 d . . . . .
C19 C 0.3398(3) 0.2478(2) 0.5048(3) 0.0381(12) Uani 1 1 d . . . . .
C72 C 0.3293(3) 0.7571(2) 0.4870(3) 0.0385(13) Uani 1 1 d . . . . .
C94 C 0.4546(3) 0.8637(2) 0.4075(3) 0.0443(14) Uani 1 1 d . . . . .
H94 H 0.437827 0.829448 0.409826 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3621(3) 0.2151(3) 0.3719(3) 0.0521(16) Uani 1 1 d . . . . .
H5 H 0.368696 0.204516 0.326531 0.062 Uiso 1 1 calc R U . . .
C69 C 0.2948(3) 0.7868(3) 0.6695(3) 0.0497(15) Uani 1 1 d . . . . .
H69 H 0.277482 0.81381 0.697017 0.06 Uiso 1 1 calc R U . . .
C61 C 0.4028(3) 0.6281(2) 0.4406(3) 0.0474(15) Uani 1 1 d . . . . .
C73 C 0.3528(3) 0.7155(2) 0.4480(3) 0.0389(13) Uani 1 1 d . . . . .
C20 C 0.3677(3) 0.1977(2) 0.4910(3) 0.0397(13) Uani 1 1 d . . . . .
C42 C 0.4692(3) 0.3584(2) 0.3860(3) 0.0436(13) Uani 1 1 d . . . . .
H42 H 0.452524 0.324103 0.387829 0.052 Uiso 1 1 calc R U . . .
C46 C 0.4721(3) 0.4429(2) 0.4267(3) 0.0398(13) Uani 1 1 d . . . . .
H46 H 0.458756 0.468302 0.458583 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4103(3) 0.4162(2) 0.5805(3) 0.0411(13) Uani 1 1 d . . . . .
C64 C 0.3899(3) 0.6173(2) 0.5817(3) 0.0466(15) Uani 1 1 d . . . . .
C21 C 0.3806(3) 0.1631(2) 0.5461(3) 0.0446(15) Uani 1 1 d . . . . .
C16 C 0.2767(3) 0.2856(3) 0.7034(3) 0.0549(17) Uani 1 1 d . . . . .
H16 H 0.260274 0.294093 0.747349 0.066 Uiso 1 1 calc R U . . .
C97 C 0.5048(3) 0.9625(2) 0.3947(3) 0.0524(16) Uani 1 1 d . . . . .
H97 H 0.520754 0.996874 0.39055 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2908(3) 0.3098(2) 0.5866(3) 0.0412(14) Uani 1 1 d . . . . .
O15 O 0.2999(3) 0.9523(2) 0.2868(3) 0.0864(17) Uani 1 1 d . . . . .
C70 C 0.3020(3) 0.7954(2) 0.5987(3) 0.0421(14) Uani 1 1 d . . . . .
C66 C 0.3567(3) 0.6521(3) 0.6910(3) 0.0506(16) Uani 1 1 d . . . . .
H66 H 0.351154 0.647787 0.738286 0.061 Uiso 1 1 calc R U . . .
C50 C 0.4629(4) 0.4745(3) 0.6934(3) 0.0597(18) Uani 1 1 d . . . . .
H50 H 0.480302 0.493324 0.731006 0.072 Uiso 1 1 calc R U . . .
C78 C 0.5613(3) 0.7079(3) 0.6838(3) 0.0548(16) Uani 1 1 d . . . . .
H78A H 0.610882 0.721129 0.682516 0.066 Uiso 1 1 calc R U . . .
H78B H 0.562484 0.672761 0.702456 0.066 Uiso 1 1 calc R U . . .
C62 C 0.4220(3) 0.5826(2) 0.4736(4) 0.0515(16) Uani 1 1 d . . . . .
H62 H 0.440258 0.554984 0.447546 0.062 Uiso 1 1 calc R U . . .
C55 C 0.3022(3) 0.8023(3) 0.4556(3) 0.0475(15) Uani 1 1 d . . . . .
C6 C 0.3803(3) 0.1813(2) 0.4242(3) 0.0501(15) Uani 1 1 d . . . . .
C63 C 0.4155(3) 0.5765(2) 0.5417(4) 0.0532(16) Uani 1 1 d . . . . .
H63 H 0.428128 0.544848 0.562169 0.064 Uiso 1 1 calc R U . . .
C56 C 0.2968(3) 0.8014(3) 0.3845(3) 0.0542(17) Uani 1 1 d . . . . .
H56 H 0.274788 0.829517 0.362327 0.065 Uiso 1 1 calc R U . . .
C44 C 0.5408(3) 0.4207(2) 0.3292(3) 0.0457(14) Uani 1 1 d . . . . .
H44 H 0.572578 0.429751 0.293845 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3513(4) 0.1560(3) 0.7320(4) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.358662 0.132758 0.768101 0.076 Uiso 1 1 calc R U . . .
C52 C 0.3660(3) 0.4366(2) 0.6315(3) 0.0514(15) Uani 1 1 d . . . . .
H52 H 0.316058 0.430657 0.628308 0.062 Uiso 1 1 calc R U . . .
C98 C 0.4607(3) 0.9485(2) 0.4484(3) 0.0479(14) Uani 1 1 d . . . . .
H98 H 0.449319 0.973902 0.480885 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4095(3) 0.1138(2) 0.5329(4) 0.0539(16) Uani 1 1 d . . . . .
C60 C 0.4051(3) 0.6333(3) 0.3693(4) 0.0578(18) Uani 1 1 d . . . . .
H60 H 0.42449 0.606408 0.342808 0.069 Uiso 1 1 calc R U . . .
C93 C 0.4318(3) 0.8988(2) 0.4576(3) 0.0413(13) Uani 1 1 d . . . . .
C22 C 0.3629(3) 0.1772(2) 0.6128(3) 0.0440(14) Uani 1 1 d . . . . .
C96 C 0.5253(3) 0.9266(3) 0.3479(3) 0.0549(16) Uani 1 1 d . . . . .
H96 H 0.555824 0.935748 0.311646 0.066 Uiso 1 1 calc R U . . .
C51 C 0.3909(4) 0.4650(3) 0.6860(4) 0.0623(19) Uani 1 1 d . . . . .
H51 H 0.358053 0.477842 0.718309 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3252(3) 0.2819(2) 0.4512(3) 0.0429(14) Uani 1 1 d . . . . .
C1 C 0.2829(3) 0.3468(2) 0.5345(4) 0.0468(15) Uani 1 1 d . . . . .
C26 C 0.5614(3) 0.2135(2) 0.6814(3) 0.0513(15) Uani 1 1 d . . . . .
H26A H 0.609941 0.228458 0.682769 0.062 Uiso 1 1 calc R U . . .
H26B H 0.563491 0.178734 0.701168 0.062 Uiso 1 1 calc R U . . .
C103 C 0.4089(5) 0.9559(3) 0.7165(4) 0.068(2) Uani 1 1 d . . . . .
H103 H 0.380031 0.966769 0.75325 0.082 Uiso 1 1 calc R U . . .
C99 C 0.4163(3) 0.9113(2) 0.6069(3) 0.0460(14) Uani 1 1 d . . . . .
C95 C 0.5005(3) 0.8771(3) 0.3546(3) 0.0529(16) Uani 1 1 d . . . . .
H95 H 0.514831 0.85179 0.322972 0.063 Uiso 1 1 calc R U . . .
C53 C 0.2846(3) 0.8428(2) 0.5678(4) 0.0477(15) Uani 1 1 d . . . . .
O14 O 0.2196(3) 0.9955(3) 0.5262(4) 0.110(2) Uani 1 1 d . . . . .
C17 C 0.2677(3) 0.3203(3) 0.6527(3) 0.0536(16) Uani 1 1 d . . . . .
H17 H 0.245374 0.352176 0.662185 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5757(4) 0.1735(3) 0.5766(4) 0.0606(17) Uani 1 1 d . . . . .
H25A H 0.556537 0.171773 0.530673 0.091 Uiso 1 1 calc R U . . .
H25B H 0.570697 0.139975 0.598304 0.091 Uiso 1 1 calc R U . . .
H25C H 0.626253 0.183036 0.574935 0.091 Uiso 1 1 calc R U . . .
C14 C 0.3199(3) 0.2016(3) 0.7447(4) 0.0602(18) Uani 1 1 d . . . . .
H14 H 0.304732 0.209192 0.789242 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4639(3) 0.3296(3) 0.7301(3) 0.0527(15) Uani 1 1 d . . . . .
H28C H 0.46629 0.364116 0.710784 0.079 Uiso 1 1 calc R U . . .
H28A H 0.476923 0.331034 0.777921 0.079 Uiso 1 1 calc R U . . .
H28B H 0.415131 0.316336 0.725655 0.079 Uiso 1 1 calc R U . . .
C59 C 0.3797(3) 0.6765(3) 0.3383(4) 0.0572(17) Uani 1 1 d . . . . .
H59 H 0.380708 0.678588 0.290527 0.069 Uiso 1 1 calc R U . . .
C57 C 0.3218(3) 0.7617(3) 0.3464(3) 0.0517(16) Uani 1 1 d . . . . .
H57 H 0.31869 0.763665 0.298717 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4232(3) 0.0992(3) 0.4653(4) 0.0607(19) Uani 1 1 d . . . . .
H8 H 0.442566 0.066304 0.456382 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4092(4) 0.1313(3) 0.4128(4) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.418789 0.120408 0.368024 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2348(4) 0.5889(3) 0.3933(4) 0.071(2) Uani 1 1 d . . . . .
H40A H 0.184811 0.577744 0.392519 0.106 Uiso 1 1 calc R U . . .
H40B H 0.23956 0.621063 0.3683 0.106 Uiso 1 1 calc R U . . .
H40C H 0.249996 0.594105 0.440049 0.106 Uiso 1 1 calc R U . . .
C65 C 0.3817(3) 0.6120(3) 0.6530(3) 0.0535(16) Uani 1 1 d . . . . .
H65 H 0.393594 0.58053 0.674191 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5107(3) 0.2463(2) 0.7213(3) 0.0461(13) Uani 1 1 d . . . . .
H27A H 0.461717 0.232276 0.718081 0.055 Uiso 1 1 calc R U . . .
H27B H 0.525008 0.246547 0.769285 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5089(4) 0.4562(3) 0.6453(3) 0.0543(16) Uani 1 1 d . . . . .
H49 H 0.558725 0.462487 0.649499 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3735(3) 0.1421(3) 0.6671(4) 0.0551(17) Uani 1 1 d . . . . .
C4 C 0.3349(3) 0.2633(3) 0.3844(3) 0.0517(16) Uani 1 1 d . . . . .
H4 H 0.322416 0.284579 0.347431 0.062 Uiso 1 1 calc R U . . .
C80 C 0.4775(4) 0.8258(3) 0.7465(3) 0.0624(18) Uani 1 1 d . . . . .
H80A H 0.480427 0.860782 0.729023 0.094 Uiso 1 1 calc R U . . .
H80B H 0.495681 0.824936 0.792828 0.094 Uiso 1 1 calc R U . . .
H80C H 0.42762 0.814358 0.746053 0.094 Uiso 1 1 calc R U . . .
C48 C 0.4836(3) 0.4288(2) 0.5907(3) 0.0415(13) Uani 1 1 d . . . . .
H48 H 0.517209 0.417691 0.557976 0.05 Uiso 1 1 calc R U . . .
C10 C 0.4217(4) 0.0800(3) 0.5867(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.441659 0.047173 0.578352 0.078 Uiso 1 1 calc R U . . .
C77 C 0.5664(4) 0.6702(3) 0.5764(4) 0.0635(19) Uani 1 1 d . . . . .
H77A H 0.544534 0.670861 0.531556 0.095 Uiso 1 1 calc R U . . .
H77B H 0.560582 0.636045 0.59617 0.095 Uiso 1 1 calc R U . . .
H77C H 0.617398 0.678194 0.572621 0.095 Uiso 1 1 calc R U . . .
C79 C 0.5168(3) 0.7412(2) 0.7276(3) 0.0504(15) Uani 1 1 d . . . . .
H79A H 0.466719 0.729038 0.726825 0.061 Uiso 1 1 calc R U . . .
H79B H 0.534286 0.739251 0.774581 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5720(4) 0.2412(3) 0.4036(4) 0.070(2) Uani 1 1 d . . . . .
H29A H 0.530307 0.218985 0.409824 0.105 Uiso 1 1 calc R U . . .
H29B H 0.612907 0.220547 0.389123 0.105 Uiso 1 1 calc R U . . .
H29C H 0.561357 0.267047 0.369263 0.105 Uiso 1 1 calc R U . . .
C101 C 0.5201(4) 0.9521(3) 0.6617(4) 0.0614(18) Uani 1 1 d . . . . .
H101 H 0.569542 0.960183 0.659819 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6768(3) 0.3112(3) 0.5265(4) 0.0578(17) Uani 1 1 d . . . . .
H31A H 0.687166 0.278416 0.549634 0.069 Uiso 1 1 calc R U . . .
H31B H 0.722197 0.330232 0.521702 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6468(3) 0.3007(3) 0.4594(3) 0.0570(17) Uani 1 1 d . . . . .
H30B H 0.630137 0.332987 0.438496 0.068 Uiso 1 1 calc R U . . .
H30A H 0.683914 0.285562 0.429952 0.068 Uiso 1 1 calc R U . . .
C104 C 0.3780(4) 0.9281(3) 0.6638(3) 0.0587(17) Uani 1 1 d . . . . .
H104 H 0.328575 0.920176 0.666528 0.07 Uiso 1 1 calc R U . . .
C11 C 0.4049(4) 0.0943(3) 0.6511(4) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.414673 0.071039 0.686697 0.078 Uiso 1 1 calc R U . . .
C102 C 0.4804(4) 0.9677(3) 0.7159(4) 0.067(2) Uani 1 1 d . . . . .
H102 H 0.50168 0.986182 0.751974 0.08 Uiso 1 1 calc R U . . .
C100 C 0.4890(3) 0.9244(2) 0.6089(3) 0.0489(15) Uani 1 1 d . . . . .
H100 H 0.499257 0.943811 0.566582 0.059 Uiso 1 1 calc R U . . .
C92 C 0.2389(4) 1.0876(3) 0.3848(5) 0.087(3) Uani 1 1 d . . . . .
H92A H 0.18884 1.076771 0.387735 0.131 Uiso 1 1 calc R U . . .
H92B H 0.242124 1.119141 0.358266 0.131 Uiso 1 1 calc R U . . .
H92C H 0.257517 1.093781 0.430229 0.131 Uiso 1 1 calc R U . . .
C34 C 0.1248(4) 0.4294(4) 0.4578(5) 0.088(3) Uani 1 1 d . . . . .
H34A H 0.143632 0.398836 0.481404 0.106 Uiso 1 1 calc R U . . .
H34B H 0.07415 0.422861 0.446229 0.106 Uiso 1 1 calc R U . . .
C86 C 0.1250(4) 0.9465(4) 0.4870(4) 0.082(2) Uani 1 1 d . . . . .
H86A H 0.14196 0.917496 0.514885 0.098 Uiso 1 1 calc R U . . .
H86B H 0.072291 0.944567 0.484138 0.098 Uiso 1 1 calc R U . . .
C81 C 0.5592(4) 0.7423(3) 0.4085(4) 0.075(2) Uani 1 1 d . . . . .
H81A H 0.517123 0.720893 0.416751 0.112 Uiso 1 1 calc R U . . .
H81B H 0.598298 0.721012 0.391445 0.112 Uiso 1 1 calc R U . . .
H81C H 0.5474 0.768649 0.375058 0.112 Uiso 1 1 calc R U . . .
C32 C 0.6560(4) 0.3504(3) 0.6315(4) 0.0672(19) Uani 1 1 d . . . . .
H32A H 0.619872 0.36799 0.658633 0.101 Uiso 1 1 calc R U . . .
H32B H 0.6986 0.372 0.627637 0.101 Uiso 1 1 calc R U . . .
H32C H 0.668851 0.317932 0.653201 0.101 Uiso 1 1 calc R U . . .
C33 C 0.1503(5) 0.4000(4) 0.3485(5) 0.098(3) Uani 1 1 d . . . . .
H33A H 0.181813 0.40579 0.30976 0.147 Uiso 1 1 calc R U . . .
H33B H 0.100375 0.40245 0.333904 0.147 Uiso 1 1 calc R U . . .
H33C H 0.15925 0.365904 0.367165 0.147 Uiso 1 1 calc R U . . .
C83 C 0.6739(4) 0.8077(4) 0.5281(4) 0.079(2) Uani 1 1 d . . . . .
H83A H 0.686835 0.775171 0.550792 0.095 Uiso 1 1 calc R U . . .
H83B H 0.71847 0.827357 0.521021 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2129(6) 0.5241(5) 0.5653(5) 0.102(3) Uani 1 1 d . . . . .
H36A H 0.191779 0.554909 0.54532 0.153 Uiso 1 1 calc R U . . .
H36B H 0.264118 0.529548 0.572404 0.153 Uiso 1 1 calc R U . . .
H36C H 0.189789 0.517028 0.608683 0.153 Uiso 1 1 calc R U . . .
C87 C 0.1460(5) 0.9944(5) 0.5178(5) 0.104(3) Uani 1 1 d . . . . .
H87A H 0.130942 1.023372 0.48888 0.125 Uiso 1 1 calc R U . . .
H87B H 0.122207 0.998136 0.562106 0.125 Uiso 1 1 calc R U . . .
C39 C 0.2628(6) 0.5450(4) 0.2949(4) 0.095(3) Uani 1 1 d . . . . .
H39B H 0.265743 0.578566 0.271902 0.114 Uiso 1 1 calc R U . . .
H39A H 0.213689 0.531608 0.289425 0.114 Uiso 1 1 calc R U . . .
C35 C 0.1299(4) 0.4750(5) 0.5027(5) 0.100(4) Uani 1 1 d . . . . .
H35A H 0.112249 0.505791 0.478856 0.12 Uiso 1 1 calc R U . . .
H35B H 0.100272 0.469768 0.543429 0.12 Uiso 1 1 calc R U . . .
C85 C 0.1284(5) 0.9004(4) 0.3847(5) 0.100(3) Uani 1 1 d . . . . .
H85A H 0.154784 0.897198 0.342224 0.149 Uiso 1 1 calc R U . . .
H85B H 0.077579 0.905547 0.375075 0.149 Uiso 1 1 calc R U . . .
H85C H 0.134634 0.8692 0.411396 0.149 Uiso 1 1 calc R U . . .
C82 C 0.6423(4) 0.7960(4) 0.4629(4) 0.078(2) Uani 1 1 d . . . . .
H82A H 0.63026 0.828389 0.439577 0.094 Uiso 1 1 calc R U . . .
H82B H 0.677694 0.777502 0.434888 0.094 Uiso 1 1 calc R U . . .
C84 C 0.6596(4) 0.8458(4) 0.6345(4) 0.077(2) Uani 1 1 d . . . . .
H84A H 0.626027 0.866047 0.661507 0.116 Uiso 1 1 calc R U . . .
H84B H 0.704119 0.865106 0.628708 0.116 Uiso 1 1 calc R U . . .
H84C H 0.669759 0.813472 0.657624 0.116 Uiso 1 1 calc R U . . .
C91 C 0.2551(7) 1.0383(4) 0.2885(6) 0.119(4) Uani 1 1 d . . . . .
H91A H 0.253982 1.070463 0.262136 0.143 Uiso 1 1 calc R U . . .
H91B H 0.205898 1.02459 0.290888 0.143 Uiso 1 1 calc R U . . .
C89 C 0.3417(5) 0.9142(4) 0.2528(5) 0.104(3) Uani 1 1 d . . . . .
H89A H 0.392466 0.922946 0.256219 0.156 Uiso 1 1 calc R U . . .
H89B H 0.327797 0.912801 0.205189 0.156 Uiso 1 1 calc R U . . .
H89C H 0.333393 0.880675 0.273659 0.156 Uiso 1 1 calc R U . . .
C38 C 0.3152(6) 0.5086(4) 0.2642(4) 0.094(3) Uani 1 1 d . . . . .
H38B H 0.30789 0.507174 0.214791 0.113 Uiso 1 1 calc R U . . .
H38A H 0.36445 0.520612 0.272863 0.113 Uiso 1 1 calc R U . . .
C37 C 0.3513(5) 0.4230(4) 0.2611(5) 0.095(3) Uani 1 1 d . . . . .
H37A H 0.401284 0.432135 0.269453 0.142 Uiso 1 1 calc R U . . .
H37B H 0.342437 0.422302 0.212403 0.142 Uiso 1 1 calc R U . . .
H37C H 0.341529 0.389069 0.280152 0.142 Uiso 1 1 calc R U . . .
C90 C 0.3020(7) 1.0009(5) 0.2549(5) 0.121(4) Uani 1 1 d . . . . .
H90A H 0.287064 0.997156 0.207329 0.145 Uiso 1 1 calc R U . . .
H90B H 0.351713 1.013869 0.255341 0.145 Uiso 1 1 calc R U . . .
C88 C 0.2451(9) 1.0309(7) 0.5684(7) 0.175(6) Uani 1 1 d . U . . .
H88A H 0.229773 1.064928 0.553381 0.262 Uiso 1 1 calc R U . . .
H88B H 0.297416 1.029332 0.568811 0.262 Uiso 1 1 calc R U . . .
H88C H 0.226849 1.024466 0.613884 0.262 Uiso 1 1 calc R U . . .
H1 H 0.257(3) 0.377(2) 0.541(3) 0.043(15) Uiso 1 1 d . . . . .
H54 H 0.245(3) 0.872(2) 0.474(3) 0.050(17) Uiso 1 1 d . . . . .
H2 H 0.275(3) 0.351(2) 0.429(3) 0.051(17) Uiso 1 1 d . . . . .
H53 H 0.254(3) 0.868(2) 0.595(3) 0.052(17) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 K1 3.0662(14) . ?
Ni1 K2 3.0007(15) . ?
Ni1 C2 1.989(6) . ?
Ni1 C41 1.937(6) . ?
Ni1 C47 1.935(6) . ?
Ni1 C1 1.987(6) . ?
Ni2 K3 3.1045(14) . ?
Ni2 K4 3.2462(19) . ?
Ni2 C54 1.976(6) . ?
Ni2 C93 1.930(6) . ?
Ni2 C99 1.939(6) . ?
Ni2 C53 1.992(6) . ?
K1 O1 2.808(4) . ?
K1 O2 2.772(4) . ?
K1 O3 2.761(5) . ?
K1 O4 2.762(4) . ?
K1 C24 3.334(5) . ?
K1 C41 3.482(6) . ?
K1 C19 3.332(5) . ?
K1 C47 3.337(6) . ?
K1 C28 3.530(6) . ?
K1 C48 3.347(6) . ?
K1 C30 3.519(6) . ?
K3 O10 2.788(4) . ?
K3 O9 2.807(4) . ?
K3 O11 2.779(5) . ?
K3 O12 2.758(5) . ?
K3 C71 3.289(5) . ?
K3 C93 3.505(6) . ?
K3 C99 3.239(6) . ?
K3 C100 3.280(7) . ?
K2 O8 2.697(4) . ?
K2 O5 2.802(5) . ?
K2 O7 2.761(5) . ?
K2 O6 2.678(5) . ?
K2 C2 3.488(7) . ?
K2 C41 3.185(5) . ?
K2 C46 3.167(5) . ?
K2 C34 3.538(8) . ?
K2 C39 3.525(8) . ?
K2 C38 3.514(9) . ?
K2 H2 2.99(6) . ?
K4 O13 2.789(5) . ?
K4 O16 2.721(5) . ?
K4 C54 3.319(6) . ?
K4 O15 2.726(7) . ?
K4 C98 3.029(6) . ?
K4 C93 2.993(5) . ?
K4 O14 2.711(7) . ?
K4 C91 3.478(10) . ?
K4 C90 3.512(10) . ?
K4 H54 2.73(6) . ?
O1 C26 1.413(7) . ?
O1 C25 1.419(7) . ?
O8 C40 1.416(8) . ?
O8 C39 1.389(9) . ?
O10 C80 1.431(8) . ?
O10 C79 1.410(8) . ?
O2 C28 1.425(7) . ?
O2 C27 1.415(7) . ?
O9 C78 1.408(7) . ?
O9 C77 1.419(7) . ?
O3 C29 1.436(8) . ?
O3 C30 1.419(8) . ?
O4 C31 1.424(8) . ?
O4 C32 1.425(8) . ?
O11 C81 1.408(8) . ?
O11 C82 1.405(9) . ?
O13 C86 1.420(9) . ?
O13 C85 1.417(9) . ?
O16 C92 1.427(10) . ?
O16 C91 1.386(11) . ?
O5 C34 1.399(10) . ?
O5 C33 1.431(10) . ?
O12 C83 1.390(9) . ?
O12 C84 1.426(8) . ?
O7 C38 1.398(11) . ?
O7 C37 1.420(9) . ?
O6 C36 1.419(12) . ?
O6 C35 1.421(9) . ?
C15 C23 1.436(9) . ?
C15 C16 1.397(10) . ?
C15 C14 1.413(9) . ?
C76 C75 1.430(8) . ?
C76 C71 1.429(8) . ?
C76 C67 1.418(8) . ?
C75 C74 1.431(9) . ?
C75 C64 1.407(8) . ?
C45 H45 0.95 . ?
C45 C46 1.391(8) . ?
C45 C44 1.381(9) . ?
C23 C24 1.413(8) . ?
C23 C22 1.424(9) . ?
C71 C72 1.447(8) . ?
C71 C70 1.420(8) . ?
C24 C19 1.443(8) . ?
C24 C18 1.412(8) . ?
C54 C55 1.421(9) . ?
C54 C53 1.464(9) . ?
C54 H54 1.05(6) . ?
C74 C61 1.406(8) . ?
C74 C73 1.434(8) . ?
C2 C3 1.427(9) . ?
C2 C1 1.475(9) . ?
C2 H2 0.98(6) . ?
C68 H68 0.95 . ?
C68 C67 1.414(9) . ?
C68 C69 1.352(9) . ?
C58 C73 1.431(8) . ?
C58 C59 1.422(10) . ?
C58 C57 1.393(9) . ?
C43 H43 0.95 . ?
C43 C42 1.382(8) . ?
C43 C44 1.373(8) . ?
C67 C66 1.417(9) . ?
C41 C42 1.404(8) . ?
C41 C46 1.420(8) . ?
C19 C20 1.435(8) . ?
C19 C3 1.414(8) . ?
C72 C73 1.404(8) . ?
C72 C55 1.428(8) . ?
C94 H94 0.95 . ?
C94 C93 1.418(8) . ?
C94 C95 1.401(8) . ?
C5 H5 0.95 . ?
C5 C6 1.405(9) . ?
C5 C4 1.378(10) . ?
C69 H69 0.95 . ?
C69 C70 1.428(9) . ?
C61 C62 1.404(9) . ?
C61 C60 1.422(9) . ?
C20 C21 1.439(9) . ?
C20 C6 1.413(9) . ?
C42 H42 0.95 . ?
C46 H46 0.95 . ?
C47 C52 1.413(8) . ?
C47 C48 1.426(8) . ?
C64 C63 1.413(9) . ?
C64 C65 1.431(9) . ?
C21 C9 1.421(9) . ?
C21 C22 1.414(9) . ?
C16 H16 0.95 . ?
C16 C17 1.364(9) . ?
C97 H97 0.95 . ?
C97 C98 1.397(9) . ?
C97 C96 1.372(9) . ?
C18 C1 1.424(9) . ?
C18 C17 1.409(8) . ?
O15 C89 1.435(11) . ?
O15 C90 1.419(12) . ?
C70 C53 1.421(9) . ?
C66 H66 0.95 . ?
C66 C65 1.373(10) . ?
C50 H50 0.95 . ?
C50 C51 1.379(10) . ?
C50 C49 1.372(10) . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
C78 C79 1.485(9) . ?
C62 H62 0.95 . ?
C62 C63 1.367(9) . ?
C55 C56 1.416(9) . ?
C6 C7 1.431(9) . ?
C63 H63 0.95 . ?
C56 H56 0.95 . ?
C56 C57 1.366(10) . ?
C44 H44 0.95 . ?
C13 H13 0.95 . ?
C13 C14 1.350(11) . ?
C13 C12 1.400(10) . ?
C52 H52 0.95 . ?
C52 C51 1.391(10) . ?
C98 H98 0.95 . ?
C98 C93 1.417(8) . ?
C9 C8 1.418(10) . ?
C9 C10 1.403(10) . ?
C60 H60 0.95 . ?
C60 C59 1.370(10) . ?
C22 C12 1.429(9) . ?
C96 H96 0.95 . ?
C96 C95 1.380(9) . ?
C51 H51 0.95 . ?
C3 C4 1.424(9) . ?
C1 H1 0.93(6) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C26 C27 1.503(9) . ?
C103 H103 0.95 . ?
C103 C104 1.399(10) . ?
C103 C102 1.374(11) . ?
C99 C104 1.408(9) . ?
C99 C100 1.404(8) . ?
C95 H95 0.95 . ?
C53 H53 1.02(6) . ?
O14 C87 1.388(10) . ?
O14 C88 1.336(14) . ?
C17 H17 0.95 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C14 H14 0.95 . ?
C28 H28C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C59 H59 0.95 . ?
C57 H57 0.95 . ?
C8 H8 0.95 . ?
C8 C7 1.363(11) . ?
C7 H7 0.95 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C65 H65 0.95 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C49 H49 0.95 . ?
C49 C48 1.381(8) . ?
C12 C11 1.416(11) . ?
C4 H4 0.95 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C48 H48 0.95 . ?
C10 H10 0.95 . ?
C10 C11 1.368(11) . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C101 H101 0.95 . ?
C101 C102 1.371(10) . ?
C101 C100 1.399(9) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C31 C30 1.472(9) . ?
C30 H30B 0.99 . ?
C30 H30A 0.99 . ?
C104 H104 0.95 . ?
C11 H11 0.95 . ?
C102 H102 0.95 . ?
C100 H100 1 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C34 C35 1.491(14) . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
C86 C87 1.448(13) . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C83 C82 1.456(11) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C87 H87A 0.99 . ?
C87 H87B 0.99 . ?
C39 H39B 0.99 . ?
C39 H39A 0.99 . ?
C39 C38 1.496(13) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C82 H82A 0.99 . ?
C82 H82B 0.99 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C91 H91A 0.99 . ?
C91 H91B 0.99 . ?
C91 C90 1.473(15) . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C38 H38B 0.99 . ?
C38 H38A 0.99 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C90 H90A 0.99 . ?
C90 H90B 0.99 . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 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
K2 Ni1 K1 160.90(5) . . ?
C2 Ni1 K1 105.68(19) . . ?
C2 Ni1 K2 86.18(18) . . ?
C41 Ni1 K1 85.02(15) . . ?
C41 Ni1 K2 77.01(15) . . ?
C41 Ni1 C2 107.9(2) . . ?
C41 Ni1 C1 151.1(3) . . ?
C47 Ni1 K1 80.25(16) . . ?
C47 Ni1 K2 97.21(17) . . ?
C47 Ni1 C2 149.5(3) . . ?
C47 Ni1 C41 102.4(2) . . ?
C47 Ni1 C1 106.0(3) . . ?
C1 Ni1 K1 105.26(18) . . ?
C1 Ni1 K2 93.66(18) . . ?
C1 Ni1 C2 43.6(3) . . ?
K3 Ni2 K4 149.20(6) . . ?
C54 Ni2 K3 113.10(18) . . ?
C54 Ni2 K4 74.51(18) . . ?
C54 Ni2 C53 43.3(3) . . ?
C93 Ni2 K3 84.83(16) . . ?
C93 Ni2 K4 64.94(16) . . ?
C93 Ni2 C54 109.8(3) . . ?
C93 Ni2 C99 101.4(2) . . ?
C93 Ni2 C53 152.4(3) . . ?
C99 Ni2 K3 76.03(17) . . ?
C99 Ni2 K4 114.14(18) . . ?
C99 Ni2 C54 148.0(3) . . ?
C99 Ni2 C53 106.1(3) . . ?
C53 Ni2 K3 99.92(18) . . ?
C53 Ni2 K4 104.37(18) . . ?
Ni1 K1 C24 64.86(10) . . ?
Ni1 K1 C41 33.66(9) . . ?
Ni1 K1 C19 64.70(10) . . ?
Ni1 K1 C47 34.85(10) . . ?
Ni1 K1 C28 96.35(10) . . ?
Ni1 K1 C48 55.14(10) . . ?
Ni1 K1 C30 114.09(12) . . ?
O1 K1 Ni1 153.55(10) . . ?
O1 K1 C24 88.72(13) . . ?
O1 K1 C41 159.32(13) . . ?
O1 K1 C19 90.93(13) . . ?
O1 K1 C47 147.84(14) . . ?
O1 K1 C28 79.82(14) . . ?
O1 K1 C48 140.89(13) . . ?
O1 K1 C30 86.76(15) . . ?
O2 K1 Ni1 118.57(9) . . ?
O2 K1 O1 60.40(12) . . ?
O2 K1 C24 91.54(13) . . ?
O2 K1 C41 140.06(13) . . ?
O2 K1 C19 114.08(14) . . ?
O2 K1 C47 89.15(13) . . ?
O2 K1 C28 22.23(13) . . ?
O2 K1 C48 82.54(13) . . ?
O2 K1 C30 114.90(14) . . ?
O3 K1 Ni1 117.73(10) . . ?
O3 K1 O1 75.55(13) . . ?
O3 K1 O2 121.80(13) . . ?
O3 K1 O4 62.59(13) . . ?
O3 K1 C24 125.19(14) . . ?
O3 K1 C41 86.79(13) . . ?
O3 K1 C19 101.89(14) . . ?
O3 K1 C47 134.38(14) . . ?
O3 K1 C28 143.00(14) . . ?
O3 K1 C48 119.88(14) . . ?
O3 K1 C30 22.19(15) . . ?
O4 K1 Ni1 117.19(10) . . ?
O4 K1 O1 89.10(13) . . ?
O4 K1 O2 79.73(13) . . ?
O4 K1 C24 170.92(14) . . ?
O4 K1 C41 92.27(13) . . ?
O4 K1 C19 163.92(15) . . ?
O4 K1 C47 95.74(14) . . ?
O4 K1 C28 90.11(14) . . ?
O4 K1 C48 71.23(13) . . ?
O4 K1 C30 42.49(15) . . ?
C24 K1 C41 92.88(13) . . ?
C24 K1 C47 81.52(14) . . ?
C24 K1 C28 80.83(15) . . ?
C24 K1 C48 105.38(14) . . ?
C24 K1 C30 146.08(16) . . ?
C41 K1 C28 120.79(14) . . ?
C41 K1 C30 80.44(15) . . ?
C19 K1 C24 25.00(14) . . ?
C19 K1 C41 82.14(13) . . ?
C19 K1 C47 92.77(14) . . ?
C19 K1 C28 105.72(15) . . ?
C19 K1 C48 117.16(14) . . ?
C19 K1 C30 121.46(16) . . ?
C47 K1 C41 52.47(13) . . ?
C47 K1 C28 68.42(14) . . ?
C47 K1 C48 24.64(13) . . ?
C47 K1 C30 117.76(16) . . ?
C48 K1 C41 58.05(13) . . ?
C48 K1 C28 67.18(15) . . ?
C48 K1 C30 99.12(16) . . ?
C30 K1 C28 131.05(15) . . ?
Ni2 K3 C71 64.84(10) . . ?
Ni2 K3 C93 33.26(9) . . ?
Ni2 K3 C99 35.51(11) . . ?
Ni2 K3 C100 55.36(11) . . ?
O10 K3 Ni2 116.43(10) . . ?
O10 K3 O9 60.80(13) . . ?
O10 K3 C71 101.67(14) . . ?
O10 K3 C93 137.87(14) . . ?
O10 K3 C99 86.53(15) . . ?
O10 K3 C100 81.56(15) . . ?
O9 K3 Ni2 150.65(10) . . ?
O9 K3 C71 86.58(14) . . ?
O9 K3 C93 161.32(14) . . ?
O9 K3 C99 144.92(15) . . ?
O9 K3 C100 140.85(15) . . ?
O11 K3 Ni2 119.76(11) . . ?
O11 K3 O10 122.13(13) . . ?
O11 K3 O9 76.38(14) . . ?
O11 K3 C71 113.26(15) . . ?
O11 K3 C93 89.42(14) . . ?
O11 K3 C99 136.68(15) . . ?
O11 K3 C100 120.50(16) . . ?
O12 K3 Ni2 119.23(13) . . ?
O12 K3 O10 79.75(15) . . ?
O12 K3 O9 89.72(15) . . ?
O12 K3 O11 62.07(14) . . ?
O12 K3 C71 174.70(16) . . ?
O12 K3 C93 94.32(15) . . ?
O12 K3 C99 97.08(16) . . ?
O12 K3 C100 72.23(16) . . ?
C71 K3 C93 88.02(13) . . ?
C99 K3 C71 88.12(15) . . ?
C99 K3 C93 52.54(15) . . ?
C99 K3 C100 24.86(14) . . ?
C100 K3 C71 112.98(15) . . ?
C100 K3 C93 57.26(15) . . ?
Ni1 K2 C2 34.68(10) . . ?
Ni1 K2 C41 36.35(10) . . ?
Ni1 K2 C46 56.97(10) . . ?
Ni1 K2 C34 98.69(14) . . ?
Ni1 K2 C39 158.23(17) . . ?
Ni1 K2 C38 133.69(17) . . ?
Ni1 K2 H2 49.2(12) . . ?
O8 K2 Ni1 164.93(10) . . ?
O8 K2 O5 84.87(14) . . ?
O8 K2 O7 62.12(15) . . ?
O8 K2 C2 156.87(15) . . ?
O8 K2 C41 131.12(14) . . ?
O8 K2 C46 108.53(14) . . ?
O8 K2 C34 96.21(17) . . ?
O8 K2 C39 20.84(18) . . ?
O8 K2 C38 42.04(19) . . ?
O8 K2 H2 142.0(12) . . ?
O5 K2 Ni1 109.95(11) . . ?
O5 K2 C2 77.39(14) . . ?
O5 K2 C41 129.50(16) . . ?
O5 K2 C46 152.10(17) . . ?
O5 K2 C34 21.77(18) . . ?
O5 K2 C39 76.0(2) . . ?
O5 K2 C38 85.2(2) . . ?
O5 K2 H2 65.4(12) . . ?
O7 K2 Ni1 117.42(12) . . ?
O7 K2 O5 76.60(15) . . ?
O7 K2 C2 98.95(16) . . ?
O7 K2 C41 90.15(15) . . ?
O7 K2 C46 88.02(15) . . ?
O7 K2 C34 98.3(2) . . ?
O7 K2 C39 42.11(18) . . ?
O7 K2 C38 21.8(2) . . ?
O7 K2 H2 87.2(12) . . ?
O6 K2 Ni1 96.87(12) . . ?
O6 K2 O8 92.74(16) . . ?
O6 K2 O5 61.00(17) . . ?
O6 K2 O7 132.80(15) . . ?
O6 K2 C2 91.52(18) . . ?
O6 K2 C41 132.21(16) . . ?
O6 K2 C46 139.12(16) . . ?
O6 K2 C34 41.9(2) . . ?
O6 K2 C39 104.0(2) . . ?
O6 K2 C38 127.5(2) . . ?
O6 K2 H2 92.8(11) . . ?
C2 K2 C34 72.30(18) . . ?
C2 K2 C39 137.0(2) . . ?
C2 K2 C38 120.6(2) . . ?
C2 K2 H2 14.9(12) . . ?
C41 K2 C2 56.58(14) . . ?
C41 K2 C34 128.87(19) . . ?
C41 K2 C39 123.6(2) . . ?
C41 K2 C38 100.2(2) . . ?
C41 K2 H2 65.4(12) . . ?
C46 K2 C2 82.30(14) . . ?
C46 K2 C41 25.82(14) . . ?
C46 K2 C34 154.45(19) . . ?
C46 K2 C39 107.8(2) . . ?
C46 K2 C38 89.0(2) . . ?
C46 K2 H2 91.0(11) . . ?
C34 K2 H2 64.8(11) . . ?
C39 K2 C34 93.0(2) . . ?
C39 K2 H2 122.6(12) . . ?
C38 K2 C34 106.0(2) . . ?
C38 K2 C39 24.5(2) . . ?
C38 K2 H2 109.0(12) . . ?
Ni2 K4 C54 35.02(11) . . ?
Ni2 K4 C91 169.0(2) . . ?
Ni2 K4 C90 144.9(2) . . ?
Ni2 K4 H54 50.2(13) . . ?
O13 K4 Ni2 106.67(11) . . ?
O13 K4 C54 75.71(14) . . ?
O13 K4 C98 162.53(16) . . ?
O13 K4 C93 135.82(16) . . ?
O13 K4 C91 80.5(3) . . ?
O13 K4 C90 91.9(2) . . ?
O13 K4 H54 59.1(13) . . ?
O16 K4 Ni2 160.74(13) . . ?
O16 K4 O13 88.85(15) . . ?
O16 K4 C54 163.79(16) . . ?
O16 K4 O15 63.26(19) . . ?
O16 K4 C98 108.61(16) . . ?
O16 K4 C93 133.84(17) . . ?
O16 K4 C91 21.8(2) . . ?
O16 K4 C90 41.8(2) . . ?
O16 K4 H54 147.6(13) . . ?
C54 K4 C91 145.5(3) . . ?
C54 K4 C90 132.3(3) . . ?
C54 K4 H54 16.7(13) . . ?
O15 K4 Ni2 127.28(14) . . ?
O15 K4 O13 87.53(17) . . ?
O15 K4 C54 110.37(19) . . ?
O15 K4 C98 99.59(17) . . ?
O15 K4 C93 101.13(17) . . ?
O15 K4 C91 43.4(2) . . ?
O15 K4 C90 22.0(3) . . ?
O15 K4 H54 107.2(12) . . ?
C98 K4 Ni2 56.42(12) . . ?
C98 K4 C54 86.85(15) . . ?
C98 K4 C91 115.6(3) . . ?
C98 K4 C90 100.6(2) . . ?
C98 K4 H54 103.5(13) . . ?
C93 K4 Ni2 35.75(12) . . ?
C93 K4 C54 60.58(15) . . ?
C93 K4 C98 27.22(16) . . ?
C93 K4 C91 133.8(3) . . ?
C93 K4 C90 112.1(2) . . ?
C93 K4 H54 77.1(13) . . ?
O14 K4 Ni2 87.10(17) . . ?
O14 K4 O13 60.49(17) . . ?
O14 K4 O16 90.9(2) . . ?
O14 K4 C54 85.8(2) . . ?
O14 K4 O15 140.06(19) . . ?
O14 K4 C98 118.11(19) . . ?
O14 K4 C93 118.3(2) . . ?
O14 K4 C91 103.8(3) . . ?
O14 K4 C90 127.9(3) . . ?
O14 K4 H54 77.8(12) . . ?
C91 K4 C90 24.3(2) . . ?
C91 K4 H54 132.9(13) . . ?
C90 K4 H54 127.3(12) . . ?
C26 O1 K1 115.7(3) . . ?
C26 O1 C25 111.7(5) . . ?
C25 O1 K1 122.6(4) . . ?
C40 O8 K2 119.2(4) . . ?
C39 O8 K2 115.5(4) . . ?
C39 O8 C40 111.8(6) . . ?
C80 O10 K3 112.8(4) . . ?
C79 O10 K3 112.9(4) . . ?
C79 O10 C80 112.1(5) . . ?
C28 O2 K1 110.4(3) . . ?
C27 O2 K1 114.4(4) . . ?
C27 O2 C28 111.8(5) . . ?
C78 O9 K3 115.0(4) . . ?
C78 O9 C77 112.5(5) . . ?
C77 O9 K3 121.8(4) . . ?
C29 O3 K1 125.5(4) . . ?
C30 O3 K1 110.5(4) . . ?
C30 O3 C29 111.9(5) . . ?
C31 O4 K1 112.1(4) . . ?
C31 O4 C32 111.4(5) . . ?
C32 O4 K1 117.6(4) . . ?
C81 O11 K3 125.7(4) . . ?
C82 O11 K3 112.2(4) . . ?
C82 O11 C81 113.7(6) . . ?
C86 O13 K4 111.3(4) . . ?
C85 O13 K4 118.8(5) . . ?
C85 O13 C86 112.5(7) . . ?
C92 O16 K4 117.4(5) . . ?
C91 O16 K4 111.6(5) . . ?
C91 O16 C92 111.3(7) . . ?
C34 O5 K2 110.2(4) . . ?
C34 O5 C33 112.3(7) . . ?
C33 O5 K2 119.6(5) . . ?
C83 O12 K3 113.9(4) . . ?
C83 O12 C84 113.2(6) . . ?
C84 O12 K3 116.9(4) . . ?
C38 O7 K2 111.0(5) . . ?
C38 O7 C37 112.0(7) . . ?
C37 O7 K2 117.1(5) . . ?
C36 O6 K2 117.0(5) . . ?
C36 O6 C35 112.9(7) . . ?
C35 O6 K2 119.4(5) . . ?
C16 C15 C23 117.4(5) . . ?
C16 C15 C14 123.8(6) . . ?
C14 C15 C23 118.8(6) . . ?
C71 C76 C75 120.6(5) . . ?
C67 C76 C75 119.2(5) . . ?
C67 C76 C71 120.2(5) . . ?
C76 C75 C74 120.0(5) . . ?
C64 C75 C76 120.6(5) . . ?
C64 C75 C74 119.4(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.5(5) . . ?
C24 C23 C15 120.3(6) . . ?
C24 C23 C22 120.5(6) . . ?
C22 C23 C15 119.2(5) . . ?
C76 C71 K3 94.8(3) . . ?
C76 C71 C72 118.7(5) . . ?
C72 C71 K3 90.3(3) . . ?
C70 C71 K3 88.9(3) . . ?
C70 C71 C76 121.0(5) . . ?
C70 C71 C72 120.2(5) . . ?
C23 C24 K1 99.7(3) . . ?
C23 C24 C19 120.1(5) . . ?
C19 C24 K1 77.4(3) . . ?
C18 C24 K1 97.2(3) . . ?
C18 C24 C23 120.0(5) . . ?
C18 C24 C19 119.7(5) . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 H54 119(3) . . ?
C53 C54 H54 115(3) . . ?
C75 C74 C73 119.2(5) . . ?
C61 C74 C75 119.9(5) . . ?
C61 C74 C73 120.8(6) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 119(4) . . ?
C1 C2 H2 117(4) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C69 C68 C67 122.2(6) . . ?
C59 C58 C73 118.7(6) . . ?
C57 C58 C73 117.9(6) . . ?
C57 C58 C59 123.4(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.4(6) . . ?
C68 C67 C76 117.6(6) . . ?
C68 C67 C66 123.1(6) . . ?
C66 C67 C76 119.3(6) . . ?
Ni1 C41 K1 61.32(14) . . ?
Ni1 C41 K2 66.65(14) . . ?
K2 C41 K1 127.60(17) . . ?
C42 C41 Ni1 125.4(4) . . ?
C42 C41 K1 88.3(3) . . ?
C42 C41 K2 128.8(4) . . ?
C42 C41 C46 112.6(5) . . ?
C46 C41 Ni1 121.9(4) . . ?
C46 C41 K1 127.4(3) . . ?
C46 C41 K2 76.4(3) . . ?
C24 C19 K1 77.6(3) . . ?
C20 C19 K1 98.6(3) . . ?
C20 C19 C24 119.5(5) . . ?
C3 C19 K1 97.2(3) . . ?
C3 C19 C24 120.4(5) . . ?
C3 C19 C20 120.0(6) . . ?
C73 C72 C71 120.6(5) . . ?
C73 C72 C55 120.7(5) . . ?
C55 C72 C71 118.6(5) . . ?
C93 C94 H94 118.3 . . ?
C95 C94 H94 118.3 . . ?
C95 C94 C93 123.3(6) . . ?
C6 C5 H5 119 . . ?
C4 C5 H5 119 . . ?
C4 C5 C6 122.0(6) . . ?
C68 C69 H69 118.8 . . ?
C68 C69 C70 122.5(6) . . ?
C70 C69 H69 118.8 . . ?
C74 C61 C60 118.9(6) . . ?
C62 C61 C74 118.6(6) . . ?
C62 C61 C60 122.4(6) . . ?
C58 C73 C74 118.9(5) . . ?
C72 C73 C74 120.7(5) . . ?
C72 C73 C58 120.4(5) . . ?
C19 C20 C21 119.3(6) . . ?
C6 C20 C19 121.1(5) . . ?
C6 C20 C21 119.6(6) . . ?
C43 C42 C41 124.3(6) . . ?
C43 C42 H42 117.9 . . ?
C41 C42 H42 117.9 . . ?
K2 C46 H46 66.7 . . ?
C45 C46 K2 125.6(4) . . ?
C45 C46 C41 124.1(5) . . ?
C45 C46 H46 118 . . ?
C41 C46 K2 77.8(3) . . ?
C41 C46 H46 118 . . ?
Ni1 C47 K1 64.90(15) . . ?
C52 C47 Ni1 123.9(5) . . ?
C52 C47 K1 134.0(4) . . ?
C52 C47 C48 112.0(5) . . ?
C48 C47 Ni1 124.1(4) . . ?
C48 C47 K1 78.1(3) . . ?
C75 C64 C63 119.8(6) . . ?
C75 C64 C65 119.0(6) . . ?
C63 C64 C65 121.2(6) . . ?
C9 C21 C20 119.6(6) . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 C9 119.8(6) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(6) . . ?
C17 C16 H16 118.8 . . ?
C98 C97 H97 119.9 . . ?
C96 C97 H97 119.9 . . ?
C96 C97 C98 120.1(6) . . ?
C24 C18 C1 120.7(5) . . ?
C17 C18 C24 118.5(6) . . ?
C17 C18 C1 120.8(6) . . ?
C89 O15 K4 121.0(5) . . ?
C90 O15 K4 111.9(6) . . ?
C90 O15 C89 113.3(8) . . ?
C71 C70 C69 116.5(5) . . ?
C71 C70 C53 120.8(6) . . ?
C53 C70 C69 122.7(6) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 C67 121.5(6) . . ?
C65 C66 H66 119.3 . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.4(6) . . ?
O9 C78 H78A 109.7 . . ?
O9 C78 H78B 109.7 . . ?
O9 C78 C79 109.7(5) . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122.4(6) . . ?
C63 C62 H62 118.8 . . ?
C54 C55 C72 121.4(6) . . ?
C56 C55 C54 122.1(6) . . ?
C56 C55 C72 116.5(6) . . ?
C5 C6 C20 117.5(6) . . ?
C5 C6 C7 123.2(7) . . ?
C20 C6 C7 119.3(6) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 C64 119.8(6) . . ?
C62 C63 H63 120.1 . . ?
C55 C56 H56 118.7 . . ?
C57 C56 C55 122.7(6) . . ?
C57 C56 H56 118.7 . . ?
C45 C44 H44 120.5 . . ?
C43 C44 C45 119.1(5) . . ?
C43 C44 H44 120.5 . . ?
C14 C13 H13 119 . . ?
C14 C13 C12 122.0(7) . . ?
C12 C13 H13 119 . . ?
C47 C52 H52 117.9 . . ?
C51 C52 C47 124.2(6) . . ?
C51 C52 H52 117.9 . . ?
K4 C98 H98 79.5 . . ?
C97 C98 K4 115.5(4) . . ?
C97 C98 H98 117.8 . . ?
C97 C98 C93 124.3(6) . . ?
C93 C98 K4 75.0(3) . . ?
C93 C98 H98 117.8 . . ?
C8 C9 C21 119.0(6) . . ?
C10 C9 C21 119.5(7) . . ?
C10 C9 C8 121.4(7) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 C61 121.0(6) . . ?
C59 C60 H60 119.5 . . ?
Ni2 C93 K3 61.90(15) . . ?
Ni2 C93 K4 79.31(18) . . ?
K4 C93 K3 140.8(2) . . ?
C94 C93 Ni2 122.8(4) . . ?
C94 C93 K3 83.4(3) . . ?
C94 C93 K4 115.7(4) . . ?
C98 C93 Ni2 124.5(4) . . ?
C98 C93 K3 128.3(4) . . ?
C98 C93 K4 77.8(3) . . ?
C98 C93 C94 112.7(5) . . ?
C23 C22 C12 119.5(6) . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 C12 120.4(6) . . ?
C97 C96 H96 120.6 . . ?
C97 C96 C95 118.8(6) . . ?
C95 C96 H96 120.6 . . ?
C50 C51 C52 120.5(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C19 C3 C2 120.6(6) . . ?
C19 C3 C4 117.4(6) . . ?
C4 C3 C2 122.0(6) . . ?
Ni1 C1 H1 99(4) . . ?
C2 C1 Ni1 68.3(3) . . ?
C2 C1 H1 117(4) . . ?
C18 C1 Ni1 113.0(4) . . ?
C18 C1 C2 119.4(6) . . ?
C18 C1 H1 122(4) . . ?
O1 C26 H26A 109.9 . . ?
O1 C26 H26B 109.9 . . ?
O1 C26 C27 109.0(5) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.8(7) . . ?
Ni2 C99 K3 68.45(17) . . ?
C104 C99 Ni2 121.9(5) . . ?
C104 C99 K3 132.6(4) . . ?
C100 C99 Ni2 124.6(4) . . ?
C100 C99 K3 79.2(4) . . ?
C100 C99 C104 113.2(6) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 C94 120.7(6) . . ?
C96 C95 H95 119.6 . . ?
Ni2 C53 H53 110(4) . . ?
C54 C53 Ni2 67.8(3) . . ?
C54 C53 H53 119(3) . . ?
C70 C53 Ni2 113.5(4) . . ?
C70 C53 C54 119.1(6) . . ?
C70 C53 H53 117(3) . . ?
C87 O14 K4 117.8(5) . . ?
C88 O14 K4 120.0(8) . . ?
C88 O14 C87 116.3(10) . . ?
C16 C17 C18 121.3(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
O2 C28 H28C 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28C C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.6(6) . . ?
C60 C59 H59 119.2 . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.5(6) . . ?
C56 C57 H57 119.3 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(6) . . ?
C66 C65 H65 119.8 . . ?
O2 C27 C26 109.1(5) . . ?
O2 C27 H27A 109.9 . . ?
O2 C27 H27B 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C50 C49 H49 119.6 . . ?
C50 C49 C48 120.7(6) . . ?
C48 C49 H49 119.6 . . ?
C13 C12 C22 119.1(7) . . ?
C13 C12 C11 123.9(7) . . ?
C11 C12 C22 117.0(7) . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
O10 C80 H80A 109.5 . . ?
O10 C80 H80B 109.5 . . ?
O10 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
K1 C48 H48 62.7 . . ?
C47 C48 K1 77.3(3) . . ?
C47 C48 H48 117.9 . . ?
C49 C48 K1 130.5(4) . . ?
C49 C48 C47 124.2(5) . . ?
C49 C48 H48 117.9 . . ?
C9 C10 H10 120 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120 . . ?
O9 C77 H77A 109.5 . . ?
O9 C77 H77B 109.5 . . ?
O9 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O10 C79 C78 110.6(5) . . ?
O10 C79 H79A 109.5 . . ?
O10 C79 H79B 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C102 C101 H101 119.5 . . ?
C102 C101 C100 121.1(7) . . ?
C100 C101 H101 119.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 C30 110.7(5) . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
O3 C30 C31 108.9(5) . . ?
O3 C30 H30B 109.9 . . ?
O3 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C31 C30 H30A 109.9 . . ?
H30B C30 H30A 108.3 . . ?
C103 C104 C99 123.5(7) . . ?
C103 C104 H104 118.2 . . ?
C99 C104 H104 118.2 . . ?
C12 C11 H11 118.5 . . ?
C10 C11 C12 123.1(7) . . ?
C10 C11 H11 118.5 . . ?
C103 C102 H102 121 . . ?
C101 C102 C103 117.9(7) . . ?
C101 C102 H102 121 . . ?
K3 C100 H100 106.6 . . ?
C99 C100 K3 75.9(3) . . ?
C99 C100 H100 106.6 . . ?
C101 C100 K3 133.2(5) . . ?
C101 C100 C99 123.4(6) . . ?
C101 C100 H100 106.6 . . ?
O16 C92 H92A 109.5 . . ?
O16 C92 H92B 109.5 . . ?
O16 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
K2 C34 H34A 86.2 . . ?
K2 C34 H34B 157.4 . . ?
O5 C34 K2 48.0(3) . . ?
O5 C34 H34A 109.7 . . ?
O5 C34 H34B 109.7 . . ?
O5 C34 C35 109.7(7) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 K2 80.0(4) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
O13 C86 H86A 109.7 . . ?
O13 C86 H86B 109.7 . . ?
O13 C86 C87 109.7(7) . . ?
H86A C86 H86B 108.2 . . ?
C87 C86 H86A 109.7 . . ?
C87 C86 H86B 109.7 . . ?
O11 C81 H81A 109.5 . . ?
O11 C81 H81B 109.5 . . ?
O11 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 C83 H83A 108.9 . . ?
O12 C83 H83B 108.9 . . ?
O12 C83 C82 113.4(6) . . ?
H83A C83 H83B 107.7 . . ?
C82 C83 H83A 108.9 . . ?
C82 C83 H83B 108.9 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O14 C87 C86 109.7(8) . . ?
O14 C87 H87A 109.7 . . ?
O14 C87 H87B 109.7 . . ?
C86 C87 H87A 109.7 . . ?
C86 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
O8 C39 H39B 109.8 . . ?
O8 C39 H39A 109.8 . . ?
O8 C39 C38 109.4(7) . . ?
H39B C39 H39A 108.3 . . ?
C38 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
O6 C35 C34 108.6(7) . . ?
O6 C35 H35A 110 . . ?
O6 C35 H35B 110 . . ?
C34 C35 H35A 110 . . ?
C34 C35 H35B 110 . . ?
H35A C35 H35B 108.3 . . ?
O13 C85 H85A 109.5 . . ?
O13 C85 H85B 109.5 . . ?
O13 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 C82 C83 112.0(6) . . ?
O11 C82 H82A 109.2 . . ?
O11 C82 H82B 109.2 . . ?
C83 C82 H82A 109.2 . . ?
C83 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
O12 C84 H84A 109.5 . . ?
O12 C84 H84B 109.5 . . ?
O12 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O16 C91 H91A 109.6 . . ?
O16 C91 H91B 109.6 . . ?
O16 C91 C90 110.1(9) . . ?
H91A C91 H91B 108.1 . . ?
C90 C91 H91A 109.6 . . ?
C90 C91 H91B 109.6 . . ?
O15 C89 H89A 109.5 . . ?
O15 C89 H89B 109.5 . . ?
O15 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O7 C38 C39 109.8(8) . . ?
O7 C38 H38B 109.7 . . ?
O7 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C39 C38 H38A 109.7 . . ?
H38B C38 H38A 108.2 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C90 C91 112.0(10) . . ?
O15 C90 H90A 109.2 . . ?
O15 C90 H90B 109.2 . . ?
C91 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O14 C88 H88A 109.5 . . ?
O14 C88 H88B 109.5 . . ?
O14 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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 C41 C42 C43 178.0(5) . . . . ?
Ni1 C41 C46 K2 -50.9(3) . . . . ?
Ni1 C41 C46 C45 -175.8(4) . . . . ?
Ni1 C47 C52 C51 180.0(5) . . . . ?
Ni1 C47 C48 K1 -48.2(4) . . . . ?
Ni1 C47 C48 C49 -178.9(5) . . . . ?
Ni2 C99 C104 C103 -173.0(6) . . . . ?
Ni2 C99 C100 K3 -54.1(4) . . . . ?
Ni2 C99 C100 C101 173.0(5) . . . . ?
K1 O1 C26 C27 43.3(6) . . . . ?
K1 O2 C27 C26 52.3(5) . . . . ?
K1 O3 C30 C31 54.2(6) . . . . ?
K1 O4 C31 C30 45.2(6) . . . . ?
K1 C24 C19 C20 92.9(4) . . . . ?
K1 C24 C19 C3 -91.2(4) . . . . ?
K1 C24 C18 C1 72.7(5) . . . . ?
K1 C24 C18 C17 -107.0(5) . . . . ?
K1 C41 C42 C43 -129.7(6) . . . . ?
K1 C41 C46 K2 -127.2(3) . . . . ?
K1 C41 C46 C45 107.8(6) . . . . ?
K1 C19 C20 C21 78.0(4) . . . . ?
K1 C19 C20 C6 -104.2(5) . . . . ?
K1 C19 C3 C2 -73.2(5) . . . . ?
K1 C19 C3 C4 108.1(4) . . . . ?
K1 C47 C52 C51 93.5(8) . . . . ?
K1 C47 C48 C49 -130.7(6) . . . . ?
K3 O10 C79 C78 51.6(6) . . . . ?
K3 O9 C78 C79 43.4(6) . . . . ?
K3 O11 C82 C83 46.2(8) . . . . ?
K3 O12 C83 C82 42.0(9) . . . . ?
K3 C71 C72 C73 92.6(4) . . . . ?
K3 C71 C72 C55 -91.6(4) . . . . ?
K3 C71 C70 C69 -96.7(4) . . . . ?
K3 C71 C70 C53 83.5(5) . . . . ?
K3 C99 C104 C103 97.9(8) . . . . ?
K3 C99 C100 C101 -132.9(7) . . . . ?
K2 O8 C39 C38 -45.1(10) . . . . ?
K2 O5 C34 C35 55.2(7) . . . . ?
K2 O7 C38 C39 -50.9(8) . . . . ?
K2 O6 C35 C34 37.6(9) . . . . ?
K2 C41 C42 C43 91.0(7) . . . . ?
K2 C41 C46 C45 -125.0(6) . . . . ?
K2 C34 C35 O6 -24.1(6) . . . . ?
K4 O13 C86 C87 52.2(8) . . . . ?
K4 O16 C91 C90 -51.6(12) . . . . ?
K4 O15 C90 C91 -42.4(11) . . . . ?
K4 C98 C93 Ni2 -67.7(4) . . . . ?
K4 C98 C93 K3 -147.1(4) . . . . ?
K4 C98 C93 C94 113.0(4) . . . . ?
K4 O14 C87 C86 42.7(11) . . . . ?
O1 C26 C27 O2 -63.7(6) . . . . ?
O8 C39 C38 O7 65.6(11) . . . . ?
O9 C78 C79 O10 -64.5(7) . . . . ?
O4 C31 C30 O3 -69.0(7) . . . . ?
O13 C86 C87 O14 -63.7(10) . . . . ?
O16 C91 C90 O15 65.4(14) . . . . ?
O5 C34 C35 O6 -62.4(9) . . . . ?
O12 C83 C82 O11 -61.3(10) . . . . ?
C15 C23 C24 K1 104.3(4) . . . . ?
C15 C23 C24 C19 -174.7(5) . . . . ?
C15 C23 C24 C18 0.0(8) . . . . ?
C15 C23 C22 C21 175.2(5) . . . . ?
C15 C23 C22 C12 -2.5(7) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C76 C75 C74 C61 179.5(5) . . . . ?
C76 C75 C74 C73 -3.6(7) . . . . ?
C76 C75 C64 C63 -179.4(5) . . . . ?
C76 C75 C64 C65 0.5(8) . . . . ?
C76 C71 C72 C73 -3.0(7) . . . . ?
C76 C71 C72 C55 172.8(5) . . . . ?
C76 C71 C70 C69 -1.9(7) . . . . ?
C76 C71 C70 C53 178.4(5) . . . . ?
C76 C67 C66 C65 0.7(8) . . . . ?
C75 C76 C71 K3 -88.6(4) . . . . ?
C75 C76 C71 C72 4.3(7) . . . . ?
C75 C76 C71 C70 179.9(5) . . . . ?
C75 C76 C67 C68 -178.1(5) . . . . ?
C75 C76 C67 C66 -0.2(7) . . . . ?
C75 C74 C61 C62 0.7(8) . . . . ?
C75 C74 C61 C60 177.8(5) . . . . ?
C75 C74 C73 C58 -174.2(5) . . . . ?
C75 C74 C73 C72 5.0(7) . . . . ?
C75 C64 C63 C62 -0.7(8) . . . . ?
C75 C64 C65 C66 0.0(9) . . . . ?
C23 C15 C16 C17 -1.4(9) . . . . ?
C23 C15 C14 C13 0.4(9) . . . . ?
C23 C24 C19 K1 -94.1(4) . . . . ?
C23 C24 C19 C20 -1.1(7) . . . . ?
C23 C24 C19 C3 174.8(5) . . . . ?
C23 C24 C18 C1 178.3(5) . . . . ?
C23 C24 C18 C17 -1.3(8) . . . . ?
C23 C22 C12 C13 1.6(8) . . . . ?
C23 C22 C12 C11 -179.7(5) . . . . ?
C71 C76 C75 C74 -1.1(7) . . . . ?
C71 C76 C75 C64 -179.0(5) . . . . ?
C71 C76 C67 C68 0.4(7) . . . . ?
C71 C76 C67 C66 178.4(5) . . . . ?
C71 C72 C73 C74 -1.7(7) . . . . ?
C71 C72 C73 C58 177.4(5) . . . . ?
C71 C72 C55 C54 8.5(8) . . . . ?
C71 C72 C55 C56 -172.2(5) . . . . ?
C71 C70 C53 Ni2 -67.5(7) . . . . ?
C71 C70 C53 C54 9.3(8) . . . . ?
C24 C23 C22 C21 -3.9(7) . . . . ?
C24 C23 C22 C12 178.4(5) . . . . ?
C24 C19 C20 C21 -2.5(7) . . . . ?
C24 C19 C20 C6 175.3(5) . . . . ?
C24 C19 C3 C2 6.5(7) . . . . ?
C24 C19 C3 C4 -172.1(5) . . . . ?
C24 C18 C1 Ni1 -69.9(7) . . . . ?
C24 C18 C1 C2 7.2(8) . . . . ?
C24 C18 C17 C16 1.3(9) . . . . ?
C54 C55 C56 C57 173.4(6) . . . . ?
C74 C75 C64 C63 2.6(8) . . . . ?
C74 C75 C64 C65 -177.4(5) . . . . ?
C74 C61 C62 C63 1.3(9) . . . . ?
C74 C61 C60 C59 -3.2(9) . . . . ?
C2 C3 C4 C5 177.2(5) . . . . ?
C68 C67 C66 C65 178.5(6) . . . . ?
C68 C69 C70 C71 0.6(8) . . . . ?
C68 C69 C70 C53 -179.6(6) . . . . ?
C67 C76 C75 C74 177.5(5) . . . . ?
C67 C76 C75 C64 -0.4(7) . . . . ?
C67 C76 C71 K3 92.9(5) . . . . ?
C67 C76 C71 C72 -174.2(4) . . . . ?
C67 C76 C71 C70 1.3(7) . . . . ?
C67 C68 C69 C70 1.2(9) . . . . ?
C67 C66 C65 C64 -0.7(9) . . . . ?
C19 C24 C18 C1 -6.9(8) . . . . ?
C19 C24 C18 C17 173.4(5) . . . . ?
C19 C20 C21 C9 -178.7(5) . . . . ?
C19 C20 C21 C22 3.0(7) . . . . ?
C19 C20 C6 C5 -2.3(8) . . . . ?
C19 C20 C6 C7 179.0(5) . . . . ?
C19 C3 C4 C5 -4.2(8) . . . . ?
C72 C71 C70 C69 173.6(5) . . . . ?
C72 C71 C70 C53 -6.1(8) . . . . ?
C72 C55 C56 C57 -5.9(9) . . . . ?
C5 C6 C7 C8 -177.3(6) . . . . ?
C69 C68 C67 C76 -1.7(8) . . . . ?
C69 C68 C67 C66 -179.6(6) . . . . ?
C69 C70 C53 Ni2 112.8(5) . . . . ?
C69 C70 C53 C54 -170.5(5) . . . . ?
C61 C74 C73 C58 2.8(8) . . . . ?
C61 C74 C73 C72 -178.1(5) . . . . ?
C61 C62 C63 C64 -1.3(9) . . . . ?
C61 C60 C59 C58 1.7(9) . . . . ?
C73 C74 C61 C62 -176.3(5) . . . . ?
C73 C74 C61 C60 0.9(8) . . . . ?
C73 C58 C59 C60 2.1(9) . . . . ?
C73 C58 C57 C56 2.8(9) . . . . ?
C73 C72 C55 C54 -175.7(5) . . . . ?
C73 C72 C55 C56 3.6(8) . . . . ?
C20 C19 C3 C2 -177.6(5) . . . . ?
C20 C19 C3 C4 3.8(7) . . . . ?
C20 C21 C9 C8 -1.8(8) . . . . ?
C20 C21 C9 C10 -179.7(5) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C20 C21 C22 C12 177.8(5) . . . . ?
C20 C6 C7 C8 1.4(9) . . . . ?
C42 C43 C44 C45 1.4(9) . . . . ?
C42 C41 C46 K2 126.7(4) . . . . ?
C42 C41 C46 C45 1.7(8) . . . . ?
C46 C45 C44 C43 0.7(9) . . . . ?
C46 C41 C42 C43 0.5(8) . . . . ?
C47 C52 C51 C50 -0.5(10) . . . . ?
C64 C75 C74 C61 -2.6(7) . . . . ?
C64 C75 C74 C73 174.4(5) . . . . ?
C21 C20 C6 C5 175.5(5) . . . . ?
C21 C20 C6 C7 -3.2(8) . . . . ?
C21 C9 C8 C7 0.0(9) . . . . ?
C21 C9 C10 C11 0.9(10) . . . . ?
C21 C22 C12 C13 -176.1(5) . . . . ?
C21 C22 C12 C11 2.6(8) . . . . ?
C16 C15 C23 C24 1.3(8) . . . . ?
C16 C15 C23 C22 -177.8(5) . . . . ?
C16 C15 C14 C13 179.7(6) . . . . ?
C97 C98 C93 Ni2 -178.6(5) . . . . ?
C97 C98 C93 K3 102.1(7) . . . . ?
C97 C98 C93 K4 -110.8(6) . . . . ?
C97 C98 C93 C94 2.2(9) . . . . ?
C97 C96 C95 C94 1.0(10) . . . . ?
C18 C24 C19 K1 91.2(4) . . . . ?
C18 C24 C19 C20 -175.9(5) . . . . ?
C18 C24 C19 C3 0.0(7) . . . . ?
C70 C71 C72 C73 -178.6(5) . . . . ?
C70 C71 C72 C55 -2.8(7) . . . . ?
C50 C49 C48 K1 -105.0(7) . . . . ?
C50 C49 C48 C47 -1.7(10) . . . . ?
C62 C61 C60 C59 173.9(6) . . . . ?
C55 C54 C53 Ni2 101.9(5) . . . . ?
C55 C54 C53 C70 -3.5(8) . . . . ?
C55 C72 C73 C74 -177.4(5) . . . . ?
C55 C72 C73 C58 1.7(8) . . . . ?
C55 C56 C57 C58 2.7(10) . . . . ?
C6 C5 C4 C3 1.4(9) . . . . ?
C6 C20 C21 C9 3.5(7) . . . . ?
C6 C20 C21 C22 -174.8(5) . . . . ?
C63 C64 C65 C66 180.0(6) . . . . ?
C44 C45 C46 K2 -102.2(6) . . . . ?
C44 C45 C46 C41 -2.4(9) . . . . ?
C44 C43 C42 C41 -2.1(10) . . . . ?
C13 C12 C11 C10 175.4(6) . . . . ?
C52 C47 C48 K1 132.9(5) . . . . ?
C52 C47 C48 C49 2.2(8) . . . . ?
C98 C97 C96 C95 0.9(10) . . . . ?
C9 C21 C22 C23 -178.1(5) . . . . ?
C9 C21 C22 C12 -0.4(8) . . . . ?
C9 C8 C7 C6 0.2(10) . . . . ?
C9 C10 C11 C12 1.5(11) . . . . ?
C60 C61 C62 C63 -175.7(6) . . . . ?
C93 C94 C95 C96 -1.4(10) . . . . ?
C22 C23 C24 K1 -76.7(5) . . . . ?
C22 C23 C24 C19 4.4(7) . . . . ?
C22 C23 C24 C18 179.1(5) . . . . ?
C22 C21 C9 C8 176.5(5) . . . . ?
C22 C21 C9 C10 -1.4(8) . . . . ?
C22 C12 C11 C10 -3.2(10) . . . . ?
C96 C97 C98 K4 -91.4(7) . . . . ?
C96 C97 C98 C93 -2.7(10) . . . . ?
C51 C50 C49 C48 -0.1(10) . . . . ?
C3 C2 C1 Ni1 104.3(5) . . . . ?
C3 C2 C1 C18 -0.7(8) . . . . ?
C3 C19 C20 C21 -178.4(4) . . . . ?
C3 C19 C20 C6 -0.6(7) . . . . ?
C1 C2 C3 C19 -6.1(8) . . . . ?
C1 C2 C3 C4 172.5(5) . . . . ?
C1 C18 C17 C16 -178.4(6) . . . . ?
C95 C94 C93 Ni2 -179.4(5) . . . . ?
C95 C94 C93 K3 -129.1(6) . . . . ?
C95 C94 C93 K4 86.8(6) . . . . ?
C95 C94 C93 C98 -0.2(8) . . . . ?
C53 C54 C55 C72 -5.4(8) . . . . ?
C53 C54 C55 C56 175.4(5) . . . . ?
C17 C18 C1 Ni1 109.7(5) . . . . ?
C17 C18 C1 C2 -173.1(5) . . . . ?
C25 O1 C26 C27 -170.1(5) . . . . ?
C14 C15 C23 C24 -179.4(5) . . . . ?
C14 C15 C23 C22 1.5(8) . . . . ?
C14 C15 C16 C17 179.3(6) . . . . ?
C14 C13 C12 C22 0.4(9) . . . . ?
C14 C13 C12 C11 -178.2(7) . . . . ?
C28 O2 C27 C26 178.7(5) . . . . ?
C59 C58 C73 C74 -4.2(8) . . . . ?
C59 C58 C73 C72 176.7(5) . . . . ?
C59 C58 C57 C56 -178.9(6) . . . . ?
C57 C58 C73 C74 174.1(5) . . . . ?
C57 C58 C73 C72 -5.0(8) . . . . ?
C57 C58 C59 C60 -176.2(6) . . . . ?
C8 C9 C10 C11 -176.9(6) . . . . ?
C40 O8 C39 C38 174.1(8) . . . . ?
C65 C64 C63 C62 179.3(6) . . . . ?
C49 C50 C51 C52 1.2(10) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C4 C5 C6 C20 1.9(8) . . . . ?
C4 C5 C6 C7 -179.4(6) . . . . ?
C80 O10 C79 C78 -179.6(5) . . . . ?
C48 C47 C52 C51 -1.1(9) . . . . ?
C10 C9 C8 C7 177.8(6) . . . . ?
C77 O9 C78 C79 -171.4(6) . . . . ?
C29 O3 C30 C31 -160.8(5) . . . . ?
C104 C103 C102 C101 0.9(11) . . . . ?
C104 C99 C100 K3 131.9(5) . . . . ?
C104 C99 C100 C101 -1.0(9) . . . . ?
C102 C103 C104 C99 -1.2(11) . . . . ?
C102 C101 C100 K3 -101.9(8) . . . . ?
C102 C101 C100 C99 0.9(11) . . . . ?
C100 C99 C104 C103 1.1(10) . . . . ?
C100 C101 C102 C103 -0.8(11) . . . . ?
C92 O16 C91 C90 175.2(10) . . . . ?
C81 O11 C82 C83 -163.7(7) . . . . ?
C32 O4 C31 C30 179.3(6) . . . . ?
C33 O5 C34 K2 136.0(7) . . . . ?
C33 O5 C34 C35 -168.8(6) . . . . ?
C36 O6 C35 C34 -179.0(8) . . . . ?
C85 O13 C86 C87 -171.6(7) . . . . ?
C84 O12 C83 C82 178.7(8) . . . . ?
C89 O15 C90 C91 176.4(9) . . . . ?
C37 O7 C38 C39 176.2(7) . . . . ?
C88 O14 C87 C86 -164.1(11) . . . . ?


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


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

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

data_23eh192_amb-1150-dme
_database_code_depnum_ccdc_archive 'CCDC 2326099'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H50 K2 Ni O7'
_chemical_formula_sum            'C37 H50 K2 Ni O7'
_chemical_formula_weight         743.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C312  H440  K16  Ni8  O60  '
_chemical_oxdiff_usercomment     AMB-1150_DME
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'
K K 0.2009 0.2494 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.5914(4)
_cell_length_b                   15.6226(2)
_cell_length_c                   19.9575(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.4080(10)
_cell_angle_gamma                90
_cell_volume                     8201.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    54386
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      33.5360
_cell_measurement_theta_min      2.3560
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1570
1 1 0 0.1305
1 0 1 0.1439
1 1 1 0.1242
-1 -1 -1 0.1223
0 -1 0 0.0864
0 1 0 0.1214
0 -1 -1 0.0647
0 1 1 0.1029
0 0 -1 0.1223
0 0 1 0.1209
-1 1 1 0.1585
1 -1 -1 0.1272
-1 1 0 0.1766
1 -1 1 0.1266
-1 1 -1 0.1419
-1 0 1 0.1864
1 0 -1 0.1924
-1 0 0 0.2161
1 0 0 0.1557
-1 -1 1 0.1679
1 1 -1 0.1357
0 1 -1 0.0974
0 -1 1 0.1196
-35 -6 11 0.1867

_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.168
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
-0.9993 -0.9990 -0.0001 -0.0480 0.0118 0.0185
0.9993 0.9990 0.0001 0.0480 -0.0118 -0.0185
0.9991 -0.0003 0.9990 0.0316 -0.0014 0.0360
0.9994 0.9988 0.9992 0.0653 0.0070 0.0067
-0.9994 -0.9988 -0.9992 -0.0653 -0.0070 -0.0067
-0.0003 -0.9991 -0.0001 -0.0336 -0.0084 0.0293
0.0003 0.9991 0.0001 0.0336 0.0084 -0.0293
-0.0004 -0.9989 -0.9992 -0.0510 -0.0271 0.0040
0.0004 0.9989 0.9992 0.0510 0.0271 -0.0040
-0.0001 0.0002 -0.9990 -0.0173 -0.0187 -0.0253
0.0001 -0.0002 0.9990 0.0173 0.0187 0.0253
-0.9986 0.9990 0.9992 0.0366 0.0472 -0.0147
0.9986 -0.9990 -0.9992 -0.0366 -0.0472 0.0147
-0.9987 0.9992 0.0001 0.0193 0.0285 -0.0400
0.9987 -0.9995 0.9989 -0.0020 -0.0097 0.0652
-0.9987 0.9995 -0.9989 0.0020 0.0097 -0.0652
-0.9989 -0.0001 0.9990 0.0030 0.0389 0.0145
0.9989 0.0001 -0.9990 -0.0030 -0.0389 -0.0145
-0.9990 0.0001 0.0000 -0.0143 0.0201 -0.0107
0.9990 -0.0001 -0.0000 0.0143 -0.0201 0.0107
-0.9992 -0.9993 0.9989 -0.0307 0.0305 0.0438
0.9992 0.9993 -0.9989 0.0307 -0.0305 -0.0438
0.0003 0.9994 -0.9989 0.0163 -0.0104 -0.0545
-0.0003 -0.9994 0.9989 -0.0163 0.0104 0.0545
-34.9655 -5.9940 10.9890 -0.5128 0.8605 0.0779

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            121855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  51.00   0.50    1.00    --   13.22 -92.00  69.00  174
  2  ω    -51.00  40.00   0.50    1.00    --  -13.69  92.00-177.00  182
  3  ω    -35.00  23.00   0.50    1.00    --  -13.69 -92.00  69.00  116
  4  ω     -8.00  90.00   0.50    1.00    --   13.22  57.00   0.00  196
  5  ω     -8.00  90.00   0.50    1.00    --   13.22  57.00-150.00  196
  6  ω    -56.00  42.00   0.50    1.00    --   13.22 -77.00-120.00  196
  7  ω    -25.00  67.00   0.50    1.00    --  -13.69  19.00 -30.00  184
  8  ω    -18.00  54.00   0.50    1.00    --   13.22 -99.00 120.00  144
  9  ω    -18.00  54.00   0.50    1.00    --   13.22 -99.00 -30.00  144
 10  ω    -19.00  28.00   0.50    1.00    --  -13.69 -99.00-150.00   94
 11  ω    -19.00   6.00   0.50    1.00    --  -13.69 -99.00   0.00   50
 12  ω    -87.00 -42.00   0.50    1.00    --  -13.69-178.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143450000
_diffrn_orient_matrix_UB_12      0.0336645000
_diffrn_orient_matrix_UB_13      0.0173423000
_diffrn_orient_matrix_UB_21      -0.0201474000
_diffrn_orient_matrix_UB_22      0.0083632000
_diffrn_orient_matrix_UB_23      0.0187638000
_diffrn_orient_matrix_UB_31      0.0107321000
_diffrn_orient_matrix_UB_32      -0.0292848000
_diffrn_orient_matrix_UB_33      0.0252679000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10154
_reflns_number_total             12004
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12004
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+5.7371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0970
_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
 O4-C30 \\sim O4A-C30A
 with sigma of 0.02
 O4-C31 \\sim O4A-C31A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 O5-C32 \\sim O5A-C32A
 with sigma of 0.02
 O5-C33 \\sim O5A-C33A
 with sigma of 0.02
3. Rigid bond restraints
 C31A, O4A, C30A
 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(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4A)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
5. Others
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(O4A)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(O5A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=1-FVAR(1)
 Sof(O4)=Sof(O5)=Sof(C31)=Sof(H31B)=Sof(H31A)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C30)=Sof(H30B)=Sof(H30A)=Sof(H30C)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C27(H27A,H27B), C36(H36A,H36B), C35(H35A,H35B), C31(H31B,
 H31A), C32(H32A,H32B), C31A(H31C,H31D), C32A(H32C,H32D)
6.b Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C30(H30B,H30A,H30C), C30A(H30D,H30E,H30F), C33A(H33D,
 H33E,H33F)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C15(H15), C11(H11), C8(H8), C25(H25), C2(H2), C21(H21),
 C19(H19), C9(H9), C6(H6), C3(H3), C16(H16), C17(H17), C18(H18), C24(H24),
 C23(H23), C4(H4), C5(H5)
6.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C37(H37A,H37B,
 H37C)
;
_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
Ni1 Ni 0.63491(2) 0.52156(2) 0.41610(2) 0.02218(5) Uani 1 1 d . . . . .
K2 K 0.79948(2) 0.45116(2) 0.43951(2) 0.02724(7) Uani 1 1 d . . . . .
K1 K 0.54295(2) 0.71118(2) 0.41719(2) 0.03267(8) Uani 1 1 d . . . . .
O1 O 0.70041(4) 0.46617(6) 0.42883(5) 0.02441(19) Uani 1 1 d . . . . .
O3 O 0.83500(4) 0.41300(8) 0.31784(6) 0.0353(2) Uani 1 1 d . . . . .
O6 O 0.49251(5) 0.84231(8) 0.34216(6) 0.0386(3) Uani 1 1 d . . . . .
O2 O 0.80045(5) 0.27507(8) 0.39121(6) 0.0389(3) Uani 1 1 d . . . . .
O7 O 0.59668(5) 0.81497(8) 0.34038(6) 0.0402(3) Uani 1 1 d . . . . .
C1 C 0.63436(5) 0.59536(9) 0.49346(7) 0.0250(3) Uani 1 1 d . . . . .
C12 C 0.56360(5) 0.58283(9) 0.30220(7) 0.0256(3) Uani 1 1 d . . . . .
H12 H 0.592860 0.597203 0.282375 0.031 Uiso 1 1 calc R U . . .
C7 C 0.57048(5) 0.53987(8) 0.36544(7) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.67426(5) 0.44835(9) 0.36571(7) 0.0238(3) Uani 1 1 d . . . . .
C14 C 0.65367(5) 0.36040(9) 0.35528(7) 0.0247(3) Uani 1 1 d . . . . .
C10 C 0.47198(6) 0.58297(10) 0.29363(8) 0.0318(3) Uani 1 1 d . . . . .
H10 H 0.439504 0.599611 0.271064 0.038 Uiso 1 1 calc R U . . .
C15 C 0.67513(6) 0.29284(10) 0.39602(8) 0.0309(3) Uani 1 1 d . . . . .
H15 H 0.703759 0.303692 0.429342 0.037 Uiso 1 1 calc R U . . .
C20 C 0.68864(5) 0.49953(9) 0.30918(7) 0.0252(3) Uani 1 1 d . . . . .
C11 C 0.51598(6) 0.60501(10) 0.26769(7) 0.0294(3) Uani 1 1 d . . . . .
H11 H 0.513567 0.635432 0.226130 0.035 Uiso 1 1 calc R U . . .
C8 C 0.52446(5) 0.51584(9) 0.38805(8) 0.0281(3) Uani 1 1 d . . . . .
H8 H 0.526300 0.484302 0.429035 0.034 Uiso 1 1 calc R U . . .
C25 C 0.67664(6) 0.47800(10) 0.24018(7) 0.0296(3) Uani 1 1 d . . . . .
H25 H 0.659610 0.425602 0.227951 0.036 Uiso 1 1 calc R U . . .
C2 C 0.59831(6) 0.59670(10) 0.53881(7) 0.0292(3) Uani 1 1 d . . . . .
H2 H 0.569465 0.560368 0.529782 0.035 Uiso 1 1 calc R U . . .
C21 C 0.71561(5) 0.57684(9) 0.32415(8) 0.0286(3) Uani 1 1 d . . . . .
H21 H 0.725374 0.592968 0.370109 0.034 Uiso 1 1 calc R U . . .
C22 C 0.72817(6) 0.62992(10) 0.27292(9) 0.0351(3) Uani 1 1 d . . . . .
C19 C 0.61090(5) 0.34114(10) 0.30763(7) 0.0282(3) Uani 1 1 d . . . . .
H19 H 0.594935 0.385648 0.279838 0.034 Uiso 1 1 calc R U . . .
C9 C 0.47663(6) 0.53602(10) 0.35335(8) 0.0317(3) Uani 1 1 d . . . . .
H9 H 0.446987 0.517567 0.370614 0.038 Uiso 1 1 calc R U . . .
C6 C 0.67540(6) 0.65281(10) 0.51148(8) 0.0313(3) Uani 1 1 d . . . . .
H6 H 0.701118 0.655514 0.483134 0.038 Uiso 1 1 calc R U . . .
C3 C 0.60290(7) 0.64879(11) 0.59636(8) 0.0362(3) Uani 1 1 d . . . . .
H3 H 0.577685 0.646469 0.625473 0.043 Uiso 1 1 calc R U . . .
C16 C 0.65551(7) 0.21035(10) 0.38882(9) 0.0370(3) Uani 1 1 d . . . . .
H16 H 0.670876 0.165672 0.416969 0.044 Uiso 1 1 calc R U . . .
C17 C 0.61355(7) 0.19291(10) 0.34067(8) 0.0357(3) Uani 1 1 d . . . . .
H17 H 0.600179 0.136519 0.335549 0.043 Uiso 1 1 calc R U . . .
C18 C 0.59140(6) 0.25902(10) 0.30010(8) 0.0319(3) Uani 1 1 d . . . . .
H18 H 0.562701 0.247777 0.266996 0.038 Uiso 1 1 calc R U . . .
C24 C 0.68917(6) 0.53178(11) 0.18941(8) 0.0365(3) Uani 1 1 d . . . . .
H24 H 0.680127 0.515855 0.143281 0.044 Uiso 1 1 calc R U . . .
C28 C 0.81371(7) 0.26579(12) 0.32516(9) 0.0408(4) Uani 1 1 d . . . . .
H28A H 0.793846 0.218494 0.301184 0.049 Uiso 1 1 calc R U . . .
H28B H 0.850257 0.251485 0.328379 0.049 Uiso 1 1 calc R U . . .
C27 C 0.80302(7) 0.34687(12) 0.28660(8) 0.0393(4) Uani 1 1 d . . . . .
H27A H 0.809252 0.338758 0.239312 0.047 Uiso 1 1 calc R U . . .
H27B H 0.766932 0.363055 0.285722 0.047 Uiso 1 1 calc R U . . .
C23 C 0.71462(7) 0.60815(11) 0.20528(9) 0.0383(4) Uani 1 1 d . . . . .
H23 H 0.722655 0.644967 0.170471 0.046 Uiso 1 1 calc R U . . .
C4 C 0.64373(7) 0.70354(11) 0.61123(8) 0.0387(4) Uani 1 1 d . . . . .
H4 H 0.646817 0.739258 0.650144 0.046 Uiso 1 1 calc R U . . .
O4 O 0.45076(10) 0.72368(14) 0.47788(12) 0.0482(6) Uani 0.711(5) 1 d D U P A 1
C5 C 0.68014(7) 0.70526(11) 0.56811(9) 0.0376(3) Uani 1 1 d . . . . .
H5 H 0.708508 0.742583 0.577420 0.045 Uiso 1 1 calc R U . . .
C36 C 0.56396(7) 0.84815(12) 0.28382(9) 0.0441(4) Uani 1 1 d . . . . .
H36A H 0.549397 0.800580 0.254414 0.053 Uiso 1 1 calc R U . . .
H36B H 0.583440 0.885626 0.256939 0.053 Uiso 1 1 calc R U . . .
C26 C 0.83384(7) 0.48624(12) 0.27570(9) 0.0407(4) Uani 1 1 d . . . . .
H26A H 0.798452 0.502214 0.259878 0.061 Uiso 1 1 calc R U . . .
H26B H 0.851012 0.473332 0.236661 0.061 Uiso 1 1 calc R U . . .
H26C H 0.851239 0.533790 0.301436 0.061 Uiso 1 1 calc R U . . .
C35 C 0.52231(7) 0.89796(11) 0.30794(10) 0.0438(4) Uani 1 1 d . . . . .
H35A H 0.536904 0.943941 0.338978 0.053 Uiso 1 1 calc R U . . .
H35B H 0.500768 0.924822 0.268921 0.053 Uiso 1 1 calc R U . . .
C29 C 0.80262(8) 0.19593(13) 0.42569(11) 0.0509(5) Uani 1 1 d . . . . .
H29A H 0.837420 0.173627 0.430864 0.076 Uiso 1 1 calc R U . . .
H29B H 0.779531 0.155118 0.399636 0.076 Uiso 1 1 calc R U . . .
H29C H 0.792417 0.204107 0.470491 0.076 Uiso 1 1 calc R U . . .
O5 O 0.53736(9) 0.8188(2) 0.51999(16) 0.0596(8) Uani 0.711(5) 1 d D U P A 1
C34 C 0.45513(8) 0.88797(15) 0.37193(11) 0.0547(5) Uani 1 1 d . . . . .
H34A H 0.434086 0.847442 0.393033 0.082 Uiso 1 1 calc R U . . .
H34B H 0.433630 0.920645 0.336855 0.082 Uiso 1 1 calc R U . . .
H34C H 0.471919 0.927294 0.406410 0.082 Uiso 1 1 calc R U . . .
C37 C 0.64174(8) 0.77816(14) 0.32204(12) 0.0534(5) Uani 1 1 d . . . . .
H37A H 0.660987 0.750074 0.361631 0.080 Uiso 1 1 calc R U . . .
H37B H 0.662620 0.823200 0.305837 0.080 Uiso 1 1 calc R U . . .
H37C H 0.632628 0.735878 0.286040 0.080 Uiso 1 1 calc R U . . .
C31 C 0.47095(13) 0.7276(3) 0.54665(16) 0.0536(9) Uani 0.711(5) 1 d D U P A 1
H31B H 0.494686 0.679359 0.558613 0.064 Uiso 0.711(5) 1 calc R U P A 1
H31A H 0.443299 0.723642 0.574759 0.064 Uiso 0.711(5) 1 calc R U P A 1
C32 C 0.4993(2) 0.8134(3) 0.5599(2) 0.0657(12) Uani 0.711(5) 1 d D U P A 1
H32A H 0.475193 0.861506 0.549417 0.079 Uiso 0.711(5) 1 calc R U P A 1
H32B H 0.514155 0.817416 0.608306 0.079 Uiso 0.711(5) 1 calc R U P A 1
C33 C 0.5693(2) 0.8903(3) 0.5359(3) 0.0852(16) Uani 0.711(5) 1 d D U P A 1
H33A H 0.595577 0.891099 0.506182 0.128 Uiso 0.711(5) 1 calc R U P A 1
H33B H 0.549128 0.942883 0.529359 0.128 Uiso 0.711(5) 1 calc R U P A 1
H33C H 0.585456 0.886464 0.583197 0.128 Uiso 0.711(5) 1 calc R U P A 1
C30 C 0.41585(12) 0.6551(2) 0.46683(19) 0.0481(7) Uani 0.711(5) 1 d D U P A 1
H30B H 0.401758 0.652475 0.418679 0.072 Uiso 0.711(5) 1 calc R U P A 1
H30A H 0.433317 0.601283 0.480449 0.072 Uiso 0.711(5) 1 calc R U P A 1
H30C H 0.388264 0.664100 0.493708 0.072 Uiso 0.711(5) 1 calc R U P A 1
C30A C 0.4314(4) 0.6790(7) 0.5008(6) 0.068(3) Uani 0.289(5) 1 d D U P A 2
H30D H 0.435477 0.629891 0.471549 0.103 Uiso 0.289(5) 1 calc R U P A 2
H30E H 0.425387 0.658627 0.545393 0.103 Uiso 0.289(5) 1 calc R U P A 2
H30F H 0.402496 0.713717 0.480436 0.103 Uiso 0.289(5) 1 calc R U P A 2
O4A O 0.4774(3) 0.7307(5) 0.5084(4) 0.080(2) Uani 0.289(5) 1 d D U P A 2
C31A C 0.4730(4) 0.7988(9) 0.5485(6) 0.077(3) Uani 0.289(5) 1 d D U P A 2
H31C H 0.462794 0.779530 0.591816 0.092 Uiso 0.289(5) 1 calc R U P A 2
H31D H 0.446255 0.837741 0.526108 0.092 Uiso 0.289(5) 1 calc R U P A 2
C32A C 0.5241(4) 0.8470(7) 0.5625(5) 0.063(2) Uani 0.289(5) 1 d D U P A 2
H32C H 0.519634 0.899674 0.588578 0.076 Uiso 0.289(5) 1 calc R U P A 2
H32D H 0.549482 0.810486 0.590209 0.076 Uiso 0.289(5) 1 calc R U P A 2
O5A O 0.5415(3) 0.8683(7) 0.5041(4) 0.070(2) Uani 0.289(5) 1 d D U P A 2
C33A C 0.5882(5) 0.9092(9) 0.5119(7) 0.080(3) Uani 0.289(5) 1 d D U P A 2
H33D H 0.597582 0.921887 0.467250 0.120 Uiso 0.289(5) 1 calc R U P A 2
H33E H 0.586132 0.962638 0.537024 0.120 Uiso 0.289(5) 1 calc R U P A 2
H33F H 0.614038 0.871882 0.536994 0.120 Uiso 0.289(5) 1 calc R U P A 2
H22 H 0.7469(7) 0.6815(13) 0.2847(9) 0.037(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 K2 3.3298(3) 2_656 ?
Ni1 K1 3.8434(4) . ?
Ni1 O1 1.9280(10) . ?
Ni1 C1 1.9287(14) . ?
Ni1 C7 1.8798(13) . ?
Ni1 C13 1.9292(14) . ?
K2 K2 3.8226(6) 2_656 ?
K2 O1 2.6223(10) . ?
K2 O1 2.6376(10) 2_656 ?
K2 O3 2.7954(11) . ?
K2 O2 2.9163(12) . ?
K2 C1 3.0448(14) 2_656 ?
K2 C13 3.4387(13) . ?
K2 C2 3.5214(15) 2_656 ?
K2 C6 3.3369(16) 2_656 ?
K2 C27 3.4727(16) . ?
K2 C30 3.484(3) 6_665 ?
K1 O6 2.7659(12) . ?
K1 O7 2.7677(12) . ?
K1 C1 3.2276(14) . ?
K1 C12 3.1554(14) . ?
K1 C7 2.9976(14) . ?
K1 C11 3.3972(15) . ?
K1 C8 3.1320(15) . ?
K1 C2 3.1957(15) . ?
K1 O4 2.896(2) . ?
K1 O5 2.674(2) . ?
K1 O4A 2.716(6) . ?
K1 O5A 3.009(9) . ?
O1 C13 1.3754(16) . ?
O3 C27 1.423(2) . ?
O3 C26 1.418(2) . ?
O6 C35 1.417(2) . ?
O6 C34 1.422(2) . ?
O2 C28 1.421(2) . ?
O2 C29 1.412(2) . ?
O7 C36 1.419(2) . ?
O7 C37 1.424(2) . ?
C1 C2 1.412(2) . ?
C1 C6 1.418(2) . ?
C12 H12 0.9500 . ?
C12 C7 1.4175(19) . ?
C12 C11 1.394(2) . ?
C7 C8 1.415(2) . ?
C13 C14 1.4824(19) . ?
C13 C20 1.478(2) . ?
C14 C15 1.402(2) . ?
C14 C19 1.404(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C10 C9 1.389(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C20 C25 1.408(2) . ?
C20 C21 1.414(2) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(2) . ?
C22 C23 1.388(3) . ?
C22 H22 0.96(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(2) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.385(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.488(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
O4 C31 1.400(4) . ?
O4 C30 1.413(4) . ?
C5 H5 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.490(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O5 C32 1.380(5) . ?
O5 C33 1.411(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 H31B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 C32 1.541(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30A O4A 1.454(11) . ?
O4A C31A 1.347(13) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.543(13) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A O5A 1.357(11) . ?
O5A C33A 1.386(12) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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
K2 Ni1 K1 120.196(9) 2_656 . ?
O1 Ni1 K2 52.33(3) . 2_656 ?
O1 Ni1 K1 155.29(3) . . ?
O1 Ni1 C1 105.98(5) . . ?
O1 Ni1 C13 41.78(5) . . ?
C1 Ni1 K2 64.47(4) . 2_656 ?
C1 Ni1 K1 57.00(4) . . ?
C1 Ni1 C13 147.13(6) . . ?
C7 Ni1 K2 146.80(4) . 2_656 ?
C7 Ni1 K1 49.84(4) . . ?
C7 Ni1 O1 150.93(5) . . ?
C7 Ni1 C1 103.09(6) . . ?
C7 Ni1 C13 109.33(6) . . ?
C13 Ni1 K2 90.00(4) . 2_656 ?
C13 Ni1 K1 148.64(4) . . ?
Ni1 K2 K2 77.014(10) 2_656 2_656 ?
Ni1 K2 C13 136.63(2) 2_656 . ?
Ni1 K2 C2 51.91(2) 2_656 2_656 ?
Ni1 K2 C6 51.50(3) 2_656 2_656 ?
Ni1 K2 C27 146.86(3) 2_656 . ?
Ni1 K2 C30 71.40(6) 2_656 6_665 ?
O1 K2 Ni1 115.71(2) . 2_656 ?
O1 K2 Ni1 35.35(2) 2_656 2_656 ?
O1 K2 K2 43.23(2) 2_656 2_656 ?
O1 K2 K2 43.55(2) . 2_656 ?
O1 K2 O1 85.86(3) . 2_656 ?
O1 K2 O3 114.30(3) . . ?
O1 K2 O3 158.91(3) 2_656 . ?
O1 K2 O2 96.59(3) . . ?
O1 K2 O2 114.48(3) 2_656 . ?
O1 K2 C1 65.17(3) 2_656 2_656 ?
O1 K2 C1 118.59(4) . 2_656 ?
O1 K2 C13 106.73(3) 2_656 . ?
O1 K2 C13 21.24(3) . . ?
O1 K2 C2 86.09(3) 2_656 2_656 ?
O1 K2 C2 134.46(3) . 2_656 ?
O1 K2 C6 95.45(3) . 2_656 ?
O1 K2 C6 69.70(3) 2_656 2_656 ?
O1 K2 C27 157.06(4) 2_656 . ?
O1 K2 C27 97.27(4) . . ?
O1 K2 C30 90.85(6) 2_656 6_665 ?
O1 K2 C30 156.08(6) . 6_665 ?
O3 K2 Ni1 128.42(2) . 2_656 ?
O3 K2 K2 154.14(3) . 2_656 ?
O3 K2 O2 59.42(3) . . ?
O3 K2 C1 107.01(4) . 2_656 ?
O3 K2 C13 93.10(3) . . ?
O3 K2 C2 83.78(3) . 2_656 ?
O3 K2 C6 112.17(4) . 2_656 ?
O3 K2 C27 23.16(4) . . ?
O3 K2 C30 68.23(6) . 6_665 ?
O2 K2 Ni1 124.66(3) . 2_656 ?
O2 K2 K2 104.41(2) . 2_656 ?
O2 K2 C1 144.16(4) . 2_656 ?
O2 K2 C13 84.33(3) . . ?
O2 K2 C2 127.28(4) . 2_656 ?
O2 K2 C6 167.51(4) . 2_656 ?
O2 K2 C27 42.64(4) . . ?
O2 K2 C30 63.35(6) . 6_665 ?
C1 K2 Ni1 34.86(3) 2_656 2_656 ?
C1 K2 K2 97.43(3) 2_656 2_656 ?
C1 K2 C13 131.20(4) 2_656 . ?
C1 K2 C2 23.41(3) 2_656 2_656 ?
C1 K2 C6 25.14(4) 2_656 2_656 ?
C1 K2 C27 130.17(4) 2_656 . ?
C1 K2 C30 80.85(6) 2_656 6_665 ?
C13 K2 K2 63.75(2) . 2_656 ?
C13 K2 C2 137.95(4) . 2_656 ?
C13 K2 C27 76.50(4) . . ?
C13 K2 C30 147.49(6) . 6_665 ?
C2 K2 K2 120.84(2) 2_656 2_656 ?
C6 K2 K2 86.65(3) 2_656 2_656 ?
C6 K2 C13 106.10(4) 2_656 . ?
C6 K2 C2 40.24(4) 2_656 2_656 ?
C6 K2 C27 132.11(4) 2_656 . ?
C6 K2 C30 105.60(6) 2_656 6_665 ?
C27 K2 K2 131.66(3) . 2_656 ?
C27 K2 C2 106.94(4) . 2_656 ?
C27 K2 C30 77.08(7) . 6_665 ?
C30 K2 K2 125.37(6) 6_665 2_656 ?
C30 K2 C2 68.69(6) 6_665 2_656 ?
O6 K1 O7 60.99(4) . . ?
O6 K1 C1 160.51(4) . . ?
O6 K1 C12 101.48(4) . . ?
O6 K1 C7 126.74(4) . . ?
O6 K1 C11 82.11(4) . . ?
O6 K1 C8 124.79(4) . . ?
O6 K1 C2 163.48(4) . . ?
O6 K1 O4 78.65(6) . . ?
O6 K1 O5A 70.22(16) . . ?
O7 K1 C1 100.11(4) . . ?
O7 K1 C12 79.09(4) . . ?
O7 K1 C7 99.23(4) . . ?
O7 K1 C11 81.92(4) . . ?
O7 K1 C8 123.22(4) . . ?
O7 K1 C2 122.06(4) . . ?
O7 K1 O4 136.83(5) . . ?
O7 K1 O5A 83.82(17) . . ?
C1 K1 C11 100.85(4) . . ?
C12 K1 C1 77.74(4) . . ?
C12 K1 C11 24.20(4) . . ?
C12 K1 C2 94.99(4) . . ?
C7 K1 C1 57.11(4) . . ?
C7 K1 C12 26.48(4) . . ?
C7 K1 C11 44.96(4) . . ?
C7 K1 C8 26.59(4) . . ?
C7 K1 C2 69.73(4) . . ?
C7 K1 O5A 162.04(15) . . ?
C8 K1 C1 68.18(4) . . ?
C8 K1 C12 44.36(4) . . ?
C8 K1 C11 49.76(4) . . ?
C8 K1 C2 68.78(4) . . ?
C2 K1 C1 25.38(4) . . ?
C2 K1 C11 114.11(4) . . ?
O4 K1 C1 117.76(6) . . ?
O4 K1 C12 126.52(5) . . ?
O4 K1 C7 117.95(5) . . ?
O4 K1 C11 108.50(6) . . ?
O4 K1 C8 91.36(5) . . ?
O4 K1 C2 92.53(6) . . ?
O5 K1 O6 82.68(8) . . ?
O5 K1 O7 98.49(8) . . ?
O5 K1 C1 96.51(7) . . ?
O5 K1 C12 173.15(6) . . ?
O5 K1 C7 150.43(8) . . ?
O5 K1 C11 162.30(7) . . ?
O5 K1 C8 136.93(9) . . ?
O5 K1 C2 80.81(8) . . ?
O5 K1 O4 59.41(7) . . ?
O4A K1 O6 88.38(15) . . ?
O4A K1 O7 137.69(18) . . ?
O4A K1 C1 105.06(16) . . ?
O4A K1 C12 139.1(2) . . ?
O4A K1 C7 122.97(19) . . ?
O4A K1 C11 124.7(2) . . ?
O4A K1 C8 97.8(2) . . ?
O4A K1 C2 79.82(16) . . ?
O4A K1 O5A 57.2(2) . . ?
O5A K1 C1 104.95(15) . . ?
O5A K1 C12 162.90(17) . . ?
O5A K1 C11 152.32(16) . . ?
O5A K1 C8 152.50(17) . . ?
O5A K1 C2 93.57(16) . . ?
Ni1 O1 K2 158.17(5) . . ?
Ni1 O1 K2 92.33(4) . 2_656 ?
K2 O1 K2 93.23(3) . 2_656 ?
C13 O1 Ni1 69.16(7) . . ?
C13 O1 K2 145.21(8) . 2_656 ?
C13 O1 K2 115.07(8) . . ?
C27 O3 K2 106.22(9) . . ?
C26 O3 K2 111.24(9) . . ?
C26 O3 C27 111.49(13) . . ?
C35 O6 K1 117.02(10) . . ?
C35 O6 C34 111.57(15) . . ?
C34 O6 K1 117.30(11) . . ?
C28 O2 K2 114.73(10) . . ?
C29 O2 K2 131.81(11) . . ?
C29 O2 C28 111.39(14) . . ?
C36 O7 K1 110.40(10) . . ?
C36 O7 C37 112.59(15) . . ?
C37 O7 K1 115.31(11) . . ?
Ni1 C1 K2 80.67(4) . 2_656 ?
Ni1 C1 K1 92.92(5) . . ?
K2 C1 K1 165.67(5) 2_656 . ?
C2 C1 Ni1 127.41(11) . . ?
C2 C1 K2 97.60(9) . 2_656 ?
C2 C1 K1 76.05(8) . . ?
C2 C1 C6 113.43(13) . . ?
C6 C1 Ni1 119.06(11) . . ?
C6 C1 K2 89.03(9) . 2_656 ?
C6 C1 K1 105.27(9) . . ?
K1 C12 H12 113.1 . . ?
C7 C12 K1 70.54(8) . . ?
C7 C12 H12 118.4 . . ?
C11 C12 K1 87.66(9) . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C7 123.18(13) . . ?
Ni1 C7 K1 101.53(5) . . ?
C12 C7 Ni1 122.67(10) . . ?
C12 C7 K1 82.98(8) . . ?
C8 C7 Ni1 123.42(10) . . ?
C8 C7 K1 82.01(8) . . ?
C8 C7 C12 113.85(12) . . ?
Ni1 C13 K2 109.52(5) . . ?
O1 C13 Ni1 69.06(7) . . ?
O1 C13 K2 43.69(6) . . ?
O1 C13 C14 116.30(12) . . ?
O1 C13 C20 115.92(12) . . ?
C14 C13 Ni1 113.91(9) . . ?
C14 C13 K2 112.74(8) . . ?
C20 C13 Ni1 107.32(9) . . ?
C20 C13 K2 88.72(8) . . ?
C20 C13 C14 121.72(12) . . ?
C15 C14 C13 120.38(12) . . ?
C15 C14 C19 116.88(13) . . ?
C19 C14 C13 122.66(13) . . ?
K1 C10 H10 122.4 . . ?
C11 C10 K1 74.01(9) . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.43(13) . . ?
C9 C10 K1 74.16(9) . . ?
C9 C10 H10 120.8 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.56(14) . . ?
C16 C15 H15 119.2 . . ?
C25 C20 C13 124.77(13) . . ?
C25 C20 C21 116.49(13) . . ?
C21 C20 C13 118.72(13) . . ?
K1 C11 H11 120.1 . . ?
C12 C11 K1 68.13(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 K1 82.82(9) . . ?
C10 C11 C12 120.51(13) . . ?
C10 C11 H11 119.7 . . ?
K1 C8 H8 111.0 . . ?
C7 C8 K1 71.41(8) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 K1 88.80(9) . . ?
C9 C8 C7 123.42(13) . . ?
C9 C8 H8 118.3 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.53(15) . . ?
C24 C25 H25 119.2 . . ?
K2 C2 H2 103.0 2_656 . ?
K1 C2 K2 135.74(5) . 2_656 ?
K1 C2 H2 85.5 . . ?
C1 C2 K2 58.99(8) . 2_656 ?
C1 C2 K1 78.57(8) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 K2 107.56(10) . 2_656 ?
C3 C2 K1 105.86(10) . . ?
C3 C2 C1 123.32(14) . . ?
C3 C2 H2 118.3 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.42(15) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.5(12) . . ?
C23 C22 C21 120.77(16) . . ?
C23 C22 H22 119.8(12) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.72(14) . . ?
C18 C19 H19 119.1 . . ?
K1 C9 H9 121.4 . . ?
C10 C9 K1 82.69(9) . . ?
C10 C9 C8 120.42(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 K1 67.04(8) . . ?
C8 C9 H9 119.8 . . ?
K2 C6 H6 94.9 2_656 . ?
C1 C6 K2 65.83(8) . 2_656 ?
C1 C6 H6 118.1 . . ?
C5 C6 K2 109.17(11) . 2_656 ?
C5 C6 C1 123.75(15) . . ?
C5 C6 H6 118.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.59(15) . . ?
C4 C3 H3 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.32(15) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.13(15) . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.39(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 120.91(15) . . ?
C23 C24 H24 119.5 . . ?
O2 C28 H28A 109.7 . . ?
O2 C28 H28B 109.7 . . ?
O2 C28 C27 109.77(14) . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
O3 C27 C28 109.56(13) . . ?
O3 C27 H27A 109.8 . . ?
O3 C27 H27B 109.8 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.83(15) . . ?
C24 C23 H23 120.6 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.51(15) . . ?
C5 C4 H4 120.7 . . ?
C31 O4 K1 100.73(19) . . ?
C31 O4 C30 109.6(2) . . ?
C30 O4 K1 117.42(18) . . ?
C6 C5 C4 120.39(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
K1 C36 H36A 84.3 . . ?
K1 C36 H36B 157.2 . . ?
O7 C36 K1 47.42(7) . . ?
O7 C36 H36A 109.8 . . ?
O7 C36 H36B 109.8 . . ?
O7 C36 C35 109.39(15) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 K1 82.28(10) . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C35 C36 109.25(14) . . ?
O6 C35 H35A 109.8 . . ?
O6 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 O5 K1 122.2(2) . . ?
C32 O5 C33 112.8(4) . . ?
C33 O5 K1 124.8(3) . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C31 H31B 110.0 . . ?
O4 C31 H31A 110.0 . . ?
O4 C31 C32 108.4(3) . . ?
H31B C31 H31A 108.4 . . ?
C32 C31 H31B 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O5 C32 C31 109.6(3) . . ?
O5 C32 H32A 109.8 . . ?
O5 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30B C30 H30A 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O4A C30A H30D 109.5 . . ?
O4A C30A H30E 109.5 . . ?
O4A C30A H30F 109.5 . . ?
C30A O4A K1 118.7(6) . . ?
C31A O4A K1 127.4(7) . . ?
C31A O4A C30A 110.8(9) . . ?
O4A C31A H31C 109.7 . . ?
O4A C31A H31D 109.7 . . ?
O4A C31A C32A 110.0(9) . . ?
H31C C31A H31D 108.2 . . ?
C32A C31A H31C 109.7 . . ?
C32A C31A H31D 109.7 . . ?
C31A C32A H32C 109.3 . . ?
C31A C32A H32D 109.3 . . ?
H32C C32A H32D 108.0 . . ?
O5A C32A C31A 111.5(9) . . ?
O5A C32A H32C 109.3 . . ?
O5A C32A H32D 109.3 . . ?
C32A O5A K1 109.3(7) . . ?
C32A O5A C33A 115.4(10) . . ?
C33A O5A K1 110.7(7) . . ?
O5A C33A H33D 109.5 . . ?
O5A C33A H33E 109.5 . . ?
O5A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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 O1 C13 K2 156.71(6) . . . . ?
Ni1 O1 C13 C14 -107.15(11) . . . . ?
Ni1 O1 C13 C20 99.70(11) . . . . ?
Ni1 C1 C2 K2 84.04(11) . . . 2_656 ?
Ni1 C1 C2 K1 -82.88(10) . . . . ?
Ni1 C1 C2 C3 175.54(12) . . . . ?
Ni1 C1 C6 K2 -78.76(8) . . . 2_656 ?
Ni1 C1 C6 C5 -176.41(13) . . . . ?
Ni1 C7 C8 K1 98.58(10) . . . . ?
Ni1 C7 C8 C9 174.19(12) . . . . ?
Ni1 C13 C14 C15 -100.58(13) . . . . ?
Ni1 C13 C14 C19 76.02(15) . . . . ?
Ni1 C13 C20 C25 -122.30(13) . . . . ?
Ni1 C13 C20 C21 56.45(14) . . . . ?
K2 Ni1 C7 K1 84.96(8) 2_656 . . . ?
K2 Ni1 C7 C12 173.97(7) 2_656 . . . ?
K2 Ni1 C7 C8 -3.01(17) 2_656 . . . ?
K2 O1 C13 Ni1 -156.71(6) . . . . ?
K2 O1 C13 Ni1 61.85(13) 2_656 . . . ?
K2 O1 C13 K2 -141.44(17) 2_656 . . . ?
K2 O1 C13 C14 -45.3(2) 2_656 . . . ?
K2 O1 C13 C14 96.14(11) . . . . ?
K2 O1 C13 C20 161.55(10) 2_656 . . . ?
K2 O1 C13 C20 -57.00(13) . . . . ?
K2 O3 C27 C28 -70.78(13) . . . . ?
K2 O2 C28 C27 -23.48(16) . . . . ?
K2 C1 C2 K1 -166.92(5) 2_656 . . . ?
K2 C1 C2 C3 91.50(15) 2_656 . . . ?
K2 C1 C6 C5 -97.65(15) 2_656 . . . ?
K2 C13 C14 C15 25.02(16) . . . . ?
K2 C13 C14 C19 -158.37(11) . . . . ?
K2 C13 C20 C25 127.64(13) . . . . ?
K2 C13 C20 C21 -53.62(12) . . . . ?
K2 C2 C3 C4 64.86(17) 2_656 . . . ?
K2 C6 C5 C4 -72.99(18) 2_656 . . . ?
K1 Ni1 C7 C12 89.01(12) . . . . ?
K1 Ni1 C7 C8 -87.97(12) . . . . ?
K1 O6 C35 C36 35.32(18) . . . . ?
K1 O7 C36 C35 58.88(15) . . . . ?
K1 C1 C2 K2 166.92(5) . . . 2_656 ?
K1 C1 C2 C3 -101.58(15) . . . . ?
K1 C1 C6 K2 178.99(7) . . . 2_656 ?
K1 C1 C6 C5 81.34(16) . . . . ?
K1 C12 C7 Ni1 -99.22(10) . . . . ?
K1 C12 C7 C8 78.02(11) . . . . ?
K1 C12 C11 C10 -66.87(14) . . . . ?
K1 C7 C8 C9 75.61(15) . . . . ?
K1 C10 C11 C12 59.34(13) . . . . ?
K1 C10 C9 C8 -57.90(14) . . . . ?
K1 C8 C9 C10 65.86(15) . . . . ?
K1 C2 C3 C4 -85.70(16) . . . . ?
K1 O4 C31 C32 67.9(3) . . . . ?
K1 C36 C35 O6 -24.09(12) . . . . ?
K1 O5 C32 C31 13.0(5) . . . . ?
K1 O4A C31A C32A -26.8(14) . . . . ?
O1 Ni1 C7 K1 -158.17(8) . . . . ?
O1 Ni1 C7 C12 -69.17(16) . . . . ?
O1 Ni1 C7 C8 113.86(14) . . . . ?
O1 C13 C14 C15 -23.11(19) . . . . ?
O1 C13 C14 C19 153.49(13) . . . . ?
O1 C13 C20 C25 163.05(13) . . . . ?
O1 C13 C20 C21 -18.21(18) . . . . ?
O2 C28 C27 O3 64.60(18) . . . . ?
O7 C36 C35 O6 -63.59(19) . . . . ?
C1 Ni1 C7 K1 21.88(6) . . . . ?
C1 Ni1 C7 C12 110.89(12) . . . . ?
C1 Ni1 C7 C8 -66.09(13) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C12 C7 C8 K1 -78.64(11) . . . . ?
C12 C7 C8 C9 -3.0(2) . . . . ?
C7 C12 C11 K1 64.85(12) . . . . ?
C7 C12 C11 C10 -2.0(2) . . . . ?
C7 C8 C9 K1 -66.67(13) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C13 Ni1 C7 K1 -152.63(5) . . . . ?
C13 Ni1 C7 C12 -63.62(13) . . . . ?
C13 Ni1 C7 C8 119.40(12) . . . . ?
C13 C14 C15 C16 177.84(15) . . . . ?
C13 C14 C19 C18 -178.06(14) . . . . ?
C13 C20 C25 C24 176.55(14) . . . . ?
C13 C20 C21 C22 -176.97(13) . . . . ?
C14 C13 C20 C25 11.5(2) . . . . ?
C14 C13 C20 C21 -169.77(12) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C14 C19 C18 C17 0.9(2) . . . . ?
C15 C14 C19 C18 -1.3(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C20 C13 C14 C15 128.36(15) . . . . ?
C20 C13 C14 C19 -55.04(19) . . . . ?
C20 C25 C24 C23 0.9(2) . . . . ?
C20 C21 C22 C23 -0.2(2) . . . . ?
C11 C12 C7 Ni1 -172.80(11) . . . . ?
C11 C12 C7 K1 -73.58(14) . . . . ?
C11 C12 C7 C8 4.4(2) . . . . ?
C11 C10 C9 K1 61.37(14) . . . . ?
C11 C10 C9 C8 3.5(2) . . . . ?
C25 C20 C21 C22 1.9(2) . . . . ?
C25 C24 C23 C22 0.9(2) . . . . ?
C2 C1 C6 K2 97.86(11) . . . 2_656 ?
C2 C1 C6 C5 0.2(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C21 C20 C25 C24 -2.2(2) . . . . ?
C21 C22 C23 C24 -1.2(2) . . . . ?
C19 C14 C15 C16 1.0(2) . . . . ?
C9 C10 C11 K1 -61.45(14) . . . . ?
C9 C10 C11 C12 -2.1(2) . . . . ?
C6 C1 C2 K2 -92.24(12) . . . 2_656 ?
C6 C1 C2 K1 100.84(11) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
O4 C31 C32 O5 -59.0(5) . . . . ?
C26 O3 C27 C28 167.89(13) . . . . ?
C29 O2 C28 C27 170.92(15) . . . . ?
C34 O6 C35 C36 174.37(15) . . . . ?
C37 O7 C36 K1 130.45(16) . . . . ?
C37 O7 C36 C35 -170.68(15) . . . . ?
C33 O5 C32 C31 -172.0(4) . . . . ?
C30 O4 C31 C32 -167.7(3) . . . . ?
C30A O4A C31A C32A 173.6(9) . . . . ?
O4A C31A C32A O5A 54.1(14) . . . . ?
C31A C32A O5A K1 -52.2(10) . . . . ?
C31A C32A O5A C33A -177.8(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.038 0.500 178.9 39.3 ?
2 0.250 0.462 1.000 178.9 39.2 ?
3 0.750 -0.038 0.500 178.9 39.2 ?
4 0.750 0.538 1.000 178.9 39.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_23eh113_amb-1078
_database_code_depnum_ccdc_archive 'CCDC 2326102'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H40 D24 Li Ni2 O6 P3'
_chemical_formula_sum            'C63 H40 D24 Li Ni2 O6 P3'
_chemical_formula_weight         1158.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C126  H126  Li2  Ni4  O12  P6  '
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'
D D 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'
P P 0.1023 0.0942 '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                   11.81670(10)
_cell_length_b                   12.24780(10)
_cell_length_c                   22.25210(10)
_cell_angle_alpha                93.0750(10)
_cell_angle_beta                 90.7380(10)
_cell_angle_gamma                111.0290(10)
_cell_volume                     2999.91(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    64387
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      32.3330
_cell_measurement_theta_min      2.2210
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0954
0 0 -1 0.0604
-1 0 0 0.0639
-1 -1 -1 0.0502
1 1 1 0.0434
0 -1 -1 0.0418
1 -1 -1 0.0760
-1 1 1 0.0692
1 1 0 0.0327
-1 -1 0 0.0543
0 -1 0 0.0305
0 1 0 0.0010
1 -1 0 0.0665
-1 1 0 0.0502
0 -1 1 0.0556
-1 0 1 0.0896
1 0 -1 0.0752
1 -1 1 0.0715
-1 1 -1 0.0513

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.0003 0.9998 -0.0310 0.0038 0.0065
0.0002 -0.0003 -0.9998 0.0310 -0.0038 -0.0065
-0.9990 -0.0011 0.0006 0.0168 0.0173 0.0596
-0.9980 -1.0018 -0.9987 0.0600 0.0743 0.0562
0.9980 1.0018 0.9987 -0.0600 -0.0743 -0.0562
0.0010 -1.0007 -0.9993 0.0432 0.0570 -0.0034
1.0001 -0.9996 -0.9999 0.0264 0.0398 -0.0630
-1.0001 0.9996 0.9999 -0.0264 -0.0398 0.0630
0.9982 1.0015 -0.0011 -0.0290 -0.0782 -0.0627
-0.9982 -1.0015 0.0011 0.0290 0.0782 0.0627
0.0009 -1.0004 0.0005 0.0122 0.0609 0.0031
-0.0009 1.0004 -0.0005 -0.0122 -0.0609 -0.0031
0.9999 -0.9994 -0.0001 -0.0046 0.0436 -0.0566
-0.9999 0.9994 0.0001 0.0046 -0.0436 0.0566
0.0007 -1.0002 1.0002 -0.0188 0.0647 0.0095
-0.9992 -0.0008 1.0004 -0.0142 0.0211 0.0661
0.9992 0.0008 -1.0004 0.0142 -0.0211 -0.0661
0.9997 -0.9991 0.9996 -0.0356 0.0475 -0.0501
-0.9997 0.9991 -0.9996 0.0356 -0.0475 0.0501

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            156694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  64.00   0.50    9.00    --   14.06-111.00 -53.00  114
  2  ω    -64.00  -3.00   0.50    9.00    --  -14.53 111.00  39.00  122
  3  ω     -9.00  96.00   0.50    9.00    --   14.06  38.00 120.00  210
  4  ω    -64.00  38.00   0.50    9.00    --   14.06 -57.00 -30.00  204
  5  ω     -9.00  96.00   0.50    9.00    --   14.06  38.00 -30.00  210
  6  ω    -64.00  38.00   0.50    9.00    --   14.06 -57.00-180.00  204
  7  ω    -18.00  29.00   0.50    9.00    --  -14.53 -99.00 -60.00   94
  8  ω    -25.00  68.00   0.50    9.00    --  -14.53  19.00  30.00  186
  9  ω    -18.00  29.00   0.50    9.00    --  -14.53 -99.00 120.00   94
 10  ω    -87.00 -24.00   0.50    9.00    --  -14.53 145.00-148.66  126
 11  ω    -83.00 -21.00   0.50    9.00    --  -14.53 139.00  86.61  124
 12  ω    -82.00 -21.00   0.50    9.00    --  -14.53 138.00 -34.27  122
 13  ω    -93.00   9.00   0.50    9.00    --  -14.53 -57.00-120.00  204
 14  ω    -63.00  19.00   0.50    9.00    --   14.06   0.00-150.00  164
 15  ω      6.50  58.00   0.50    9.00    --   14.06 -99.00-150.00  103
 16  ω    -63.00  92.00   0.50    9.00    --   14.06   0.00-180.00  310
 17  ω    -91.00 -51.00   0.50    9.00    --  -14.53-178.00 -90.00   80
 18  ω    -25.00  68.00   0.50    9.00    --  -14.53  19.00-180.00  186
 19  ω    -81.00 -20.00   0.50    9.00    --  -14.53 137.00  29.37  122
 20  ω    -88.00 -26.00   0.50    9.00    --  -14.53 148.00-165.92  124
 21  ω    -71.50 -36.00   0.50    9.00    --  -14.53 144.00 -73.67   71
 22  ω    -91.00 -61.00   0.50    9.00    --  -14.53-178.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168223000
_diffrn_orient_matrix_UB_12      -0.0122182000
_diffrn_orient_matrix_UB_13      -0.0310433000
_diffrn_orient_matrix_UB_21      -0.0172290000
_diffrn_orient_matrix_UB_22      -0.0608735000
_diffrn_orient_matrix_UB_23      0.0038642000
_diffrn_orient_matrix_UB_31      -0.0596711000
_diffrn_orient_matrix_UB_32      -0.0031175000
_diffrn_orient_matrix_UB_33      0.0064483000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13983
_reflns_number_total             16811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         16811
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+1.2813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C55-C54A \\sim C55-C54
 with sigma of 0.02
 C54A-C53 \\sim C54-C53
 with sigma of 0.02
 C63-C62A \\sim C63-C62
 with sigma of 0.02
 C62A-C61 \\sim C62-C61
 with sigma of 0.02
 C59-C58 \\sim C59-C58A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56
 with sigma of 0.02
 C58-C57 \\sim C58A-C57A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C54A) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
4. Others
 Sof(D53C)=Sof(D53D)=Sof(D55C)=Sof(D55D)=Sof(C54A)=Sof(D54C)=Sof(D54D)=1-FVAR(1)
 Sof(D53A)=Sof(D53B)=Sof(D55A)=Sof(D55B)=Sof(C54)=Sof(D54A)=Sof(D54B)=FVAR(1)
 Sof(D63C)=Sof(D63D)=Sof(D61C)=Sof(D61D)=Sof(C62A)=Sof(D62C)=Sof(D62D)=1-FVAR(2)
 Sof(D63A)=Sof(D63B)=Sof(D61A)=Sof(D61B)=Sof(C62)=Sof(D62A)=Sof(D62B)=FVAR(2)
 Sof(D59C)=Sof(D59D)=Sof(D56C)=Sof(D56D)=Sof(C58A)=Sof(D58C)=Sof(D58D)=
 Sof(C57A)=Sof(D57C)=Sof(D57D)=1-FVAR(3)
 Sof(D59A)=Sof(D59B)=Sof(D56A)=Sof(D56B)=Sof(C58)=Sof(D58A)=Sof(D58B)=Sof(C57)=
 Sof(D57A)=Sof(D57B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C52(D52A,D52B), C53(D53A,D53B), C53(D53C,D53D), C63(D63A,D63B), C63(D63C,
 D63D), C61(D61A,D61B), C61(D61C,D61D), C60(D60A,D60B), C55(D55A,D55B),
 C55(D55C,D55D), C59(D59A,D59B), C59(D59C,D59D), C56(D56A,D56B), C56(D56C,D56D),
  C62(D62A,D62B), C54(D54A,D54B), C54A(D54C,D54D), C62A(D62C,D62D), C58(D58A,
 D58B), C57(D57A,D57B), C58A(D58C,D58D), C57A(D57C,D57D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C39(H39), C33(H33), C27(H27), C9(H9), C23(H23), C45(H45),
 C47(H47), C35(H35), C51(H51), C21(H21), C18(H18), C38(H38), C41(H41), C19(H19),
  C32(H32), C8(H8), C43(H43), C6(H6), C7(H7), C37(H37), C36(H36), C31(H31),
 C44(H44), C20(H20), C48(H48), C49(H49), C15(H15), C50(H50), C11(H11), C26(H26),
  C29(H29), C42(H42), C24(H24), C30(H30), C25(H25), C13(H13), C14(H14), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_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
Ni2 Ni 0.60210(2) 0.44220(2) 0.75210(2) 0.02455(5) Uani 1 1 d . . . . .
Ni1 Ni 0.71312(2) 0.30581(2) 0.76257(2) 0.02405(5) Uani 1 1 d . . . . .
P3 P 0.54731(4) 0.46245(4) 0.65990(2) 0.02529(8) Uani 1 1 d . . . . .
P2 P 0.80336(4) 0.49770(3) 0.75423(2) 0.02516(8) Uani 1 1 d . . . . .
P1 P 0.75922(4) 0.25804(4) 0.85069(2) 0.02542(8) Uani 1 1 d . . . . .
O2 O 0.44959(12) 0.19780(12) 0.75697(7) 0.0458(3) Uani 1 1 d . . . . .
O4 O 0.32461(15) 0.07998(13) 0.86606(7) 0.0500(3) Uani 1 1 d . . . . .
O1 O 0.75866(16) 0.13941(14) 0.67738(7) 0.0562(4) Uani 1 1 d . . . . .
O5 O 0.34891(15) -0.07374(14) 0.74362(7) 0.0579(4) Uani 1 1 d . . . . .
O6 O 0.16832(14) 0.05376(18) 0.75486(8) 0.0664(5) Uani 1 1 d . . . . .
O3 O 0.47788(16) 0.53615(17) 0.84064(8) 0.0674(5) Uani 1 1 d . . . . .
C40 C 0.38372(14) 0.40586(14) 0.63949(7) 0.0286(3) Uani 1 1 d . . . . .
C22 C 0.89826(15) 0.59380(14) 0.81563(7) 0.0315(3) Uani 1 1 d . . . . .
C16 C 0.68797(14) 0.28760(15) 0.91942(7) 0.0288(3) Uani 1 1 d . . . . .
C28 C 0.89183(14) 0.55674(14) 0.68872(7) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.54420(15) 0.27698(15) 0.75793(7) 0.0302(3) Uani 1 1 d . . . . .
C4 C 0.92166(14) 0.32178(15) 0.87157(7) 0.0291(3) Uani 1 1 d . . . . .
C46 C 0.60613(15) 0.39388(16) 0.59887(7) 0.0319(3) Uani 1 1 d . . . . .
C34 C 0.58558(14) 0.61489(15) 0.63975(7) 0.0287(3) Uani 1 1 d . . . . .
C5 C 0.96871(16) 0.36998(16) 0.92888(8) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.915124 0.371491 0.960107 0.042 Uiso 1 1 calc R U . . .
C1 C 0.74013(16) 0.20831(15) 0.70884(7) 0.0323(3) Uani 1 1 d . . . . .
C17 C 0.66322(16) 0.39049(16) 0.92357(8) 0.0353(4) Uani 1 1 d . . . . .
H17 H 0.682450 0.441130 0.891312 0.042 Uiso 1 1 calc R U . . .
C39 C 0.55094(17) 0.64355(16) 0.58415(8) 0.0364(4) Uani 1 1 d . . . . .
H39 H 0.506516 0.582881 0.555213 0.044 Uiso 1 1 calc R U . . .
C33 C 0.91816(16) 0.48522(17) 0.64496(8) 0.0376(4) Uani 1 1 d . . . . .
H33 H 0.895462 0.403860 0.650506 0.045 Uiso 1 1 calc R U . . .
C3 C 0.52970(16) 0.49887(17) 0.80664(8) 0.0361(4) Uani 1 1 d . . . . .
C27 C 1.02074(17) 0.60848(17) 0.82247(9) 0.0433(4) Uani 1 1 d . . . . .
H27 H 1.057255 0.575413 0.792375 0.052 Uiso 1 1 calc R U . . .
C9 C 1.00278(16) 0.32150(18) 0.82659(8) 0.0384(4) Uani 1 1 d . . . . .
H9 H 0.972602 0.290811 0.787064 0.046 Uiso 1 1 calc R U . . .
C10 C 0.73011(16) 0.10072(15) 0.85434(7) 0.0323(3) Uani 1 1 d . . . . .
C23 C 0.84951(19) 0.64618(16) 0.86027(8) 0.0399(4) Uani 1 1 d . . . . .
H23 H 0.767172 0.639741 0.856328 0.048 Uiso 1 1 calc R U . . .
C45 C 0.33531(17) 0.34982(17) 0.58390(8) 0.0391(4) Uani 1 1 d . . . . .
H45 H 0.387410 0.335568 0.554854 0.047 Uiso 1 1 calc R U . . .
C47 C 0.67770(17) 0.45353(19) 0.55309(8) 0.0411(4) Uani 1 1 d . . . . .
H47 H 0.696709 0.535504 0.551376 0.049 Uiso 1 1 calc R U . . .
C35 C 0.64653(16) 0.70563(16) 0.68210(8) 0.0369(4) Uani 1 1 d . . . . .
H35 H 0.669829 0.687850 0.720295 0.044 Uiso 1 1 calc R U . . .
C51 C 0.58136(19) 0.27399(17) 0.60063(8) 0.0403(4) Uani 1 1 d . . . . .
H51 H 0.532845 0.231853 0.631499 0.048 Uiso 1 1 calc R U . . .
C21 C 0.65645(19) 0.21338(19) 0.96683(8) 0.0424(4) Uani 1 1 d . . . . .
H21 H 0.672103 0.142436 0.964742 0.051 Uiso 1 1 calc R U . . .
C18 C 0.61072(18) 0.41994(18) 0.97434(9) 0.0438(4) Uani 1 1 d . . . . .
H18 H 0.596124 0.491414 0.976988 0.053 Uiso 1 1 calc R U . . .
C38 C 0.58087(19) 0.75964(18) 0.57093(9) 0.0434(4) Uani 1 1 d . . . . .
H38 H 0.558844 0.778126 0.532639 0.052 Uiso 1 1 calc R U . . .
C41 C 0.30507(17) 0.42681(18) 0.68086(9) 0.0416(4) Uani 1 1 d . . . . .
H41 H 0.336135 0.464598 0.719147 0.050 Uiso 1 1 calc R U . . .
C19 C 0.57965(18) 0.3461(2) 1.02091(8) 0.0460(5) Uani 1 1 d . . . . .
H19 H 0.542929 0.366130 1.055417 0.055 Uiso 1 1 calc R U . . .
C32 C 0.97728(19) 0.5304(2) 0.59298(9) 0.0474(5) Uani 1 1 d . . . . .
H32 H 0.994785 0.479761 0.563759 0.057 Uiso 1 1 calc R U . . .
C8 C 1.12676(18) 0.3654(2) 0.83887(9) 0.0462(5) Uani 1 1 d . . . . .
H8 H 1.180772 0.362833 0.808038 0.055 Uiso 1 1 calc R U . . .
C43 C 0.13518(17) 0.33555(19) 0.61160(10) 0.0479(5) Uani 1 1 d . . . . .
H43 H 0.050644 0.310863 0.602394 0.057 Uiso 1 1 calc R U . . .
C6 C 1.09330(17) 0.41577(18) 0.94064(9) 0.0421(4) Uani 1 1 d . . . . .
H6 H 1.124376 0.449156 0.979673 0.051 Uiso 1 1 calc R U . . .
C7 C 1.17221(17) 0.41294(19) 0.89572(9) 0.0444(4) Uani 1 1 d . . . . .
H7 H 1.257303 0.443546 0.903945 0.053 Uiso 1 1 calc R U . . .
C37 C 0.64282(18) 0.84884(17) 0.61339(10) 0.0442(4) Uani 1 1 d . . . . .
H37 H 0.663988 0.928386 0.604102 0.053 Uiso 1 1 calc R U . . .
C36 C 0.67370(18) 0.82179(17) 0.66921(10) 0.0437(4) Uani 1 1 d . . . . .
H36 H 0.713628 0.882778 0.698877 0.052 Uiso 1 1 calc R U . . .
C31 C 1.01026(19) 0.6471(2) 0.58375(10) 0.0520(5) Uani 1 1 d . . . . .
H31 H 1.049874 0.677531 0.548122 0.062 Uiso 1 1 calc R U . . .
C44 C 0.21139(18) 0.31432(19) 0.57031(10) 0.0471(5) Uani 1 1 d . . . . .
H44 H 0.179525 0.275320 0.532365 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6022(2) 0.2429(2) 1.01713(9) 0.0493(5) Uani 1 1 d . . . . .
H20 H 0.580511 0.191672 1.049096 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7215(2) 0.3936(2) 0.50984(9) 0.0527(5) Uani 1 1 d . . . . .
H48 H 0.769030 0.434710 0.478423 0.063 Uiso 1 1 calc R U . . .
C49 C 0.6964(2) 0.2756(2) 0.51242(9) 0.0553(6) Uani 1 1 d . . . . .
H49 H 0.726862 0.235342 0.482946 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6218(2) 0.02204(18) 0.82896(10) 0.0490(5) Uani 1 1 d . . . . .
H15 H 0.566360 0.050848 0.810179 0.059 Uiso 1 1 calc R U . . .
C50 C 0.6268(2) 0.2153(2) 0.55774(9) 0.0520(5) Uani 1 1 d . . . . .
H50 H 0.610031 0.133724 0.559643 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8106(2) 0.05601(18) 0.88062(10) 0.0461(5) Uani 1 1 d . . . . .
H11 H 0.885266 0.107916 0.898551 0.055 Uiso 1 1 calc R U . . .
C26 C 1.0899(2) 0.6707(2) 0.87263(11) 0.0553(6) Uani 1 1 d . . . . .
H26 H 1.172898 0.679276 0.876571 0.066 Uiso 1 1 calc R U . . .
C29 C 0.92764(19) 0.67566(18) 0.67882(10) 0.0463(5) Uani 1 1 d . . . . .
H29 H 0.912288 0.727321 0.708226 0.056 Uiso 1 1 calc R U . . .
C42 C 0.18224(18) 0.3932(2) 0.66685(10) 0.0513(5) Uani 1 1 d . . . . .
H42 H 0.130080 0.409746 0.695130 0.062 Uiso 1 1 calc R U . . .
C24 C 0.9194(2) 0.70792(18) 0.91067(9) 0.0528(5) Uani 1 1 d . . . . .
H24 H 0.883936 0.741690 0.940966 0.063 Uiso 1 1 calc R U . . .
C30 C 0.9855(2) 0.7199(2) 0.62653(12) 0.0578(6) Uani 1 1 d . . . . .
H30 H 1.008117 0.801027 0.620358 0.069 Uiso 1 1 calc R U . . .
C25 C 1.0392(2) 0.72002(19) 0.91661(10) 0.0574(6) Uani 1 1 d . . . . .
H25 H 1.086756 0.762171 0.950887 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3306(2) 0.19125(19) 0.89265(11) 0.0550(5) Uani 1 1 d . . . . .
D52A D 0.294503 0.231255 0.864863 0.066 Uiso 1 1 calc R U . . .
D52B D 0.415784 0.242299 0.902505 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6733(3) -0.1408(2) 0.85587(11) 0.0615(6) Uani 1 1 d . . . . .
H13 H 0.654097 -0.222994 0.856352 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5929(3) -0.0981(2) 0.83053(12) 0.0628(6) Uani 1 1 d . . . . .
H14 H 0.517236 -0.150708 0.813982 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7818(3) -0.0647(2) 0.88065(12) 0.0614(6) Uani 1 1 d . . . . .
H12 H 0.837777 -0.094624 0.897963 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2588(3) 0.1637(3) 0.94925(13) 0.0715(7) Uani 1 1 d D U . . .
D53A D 0.311127 0.201829 0.985188 0.086 Uiso 0.545(15) 1 calc R U P A 1
D53B D 0.190182 0.191923 0.947697 0.086 Uiso 0.545(15) 1 calc R U P A 1
D53C D 0.171402 0.146300 0.940802 0.086 Uiso 0.455(15) 1 calc R U P A 2
D53D D 0.289342 0.228965 0.980503 0.086 Uiso 0.455(15) 1 calc R U P A 2
C63 C 0.1415(3) 0.0796(3) 0.69636(13) 0.0772(8) Uani 1 1 d D U . . .
D63A D 0.181269 0.045602 0.665591 0.093 Uiso 0.198(16) 1 calc R U P B 1
D63B D 0.168947 0.165313 0.692683 0.093 Uiso 0.198(16) 1 calc R U P B 1
D63C D 0.144233 0.018068 0.666280 0.093 Uiso 0.802(16) 1 calc R U P B 2
D63D D 0.200863 0.155919 0.685660 0.093 Uiso 0.802(16) 1 calc R U P B 2
C61 C -0.0421(2) 0.0026(3) 0.74653(14) 0.0740(8) Uani 1 1 d D U . . .
D61A D -0.102704 -0.077973 0.747030 0.089 Uiso 0.198(16) 1 calc R U P B 1
D61B D -0.082478 0.058366 0.758242 0.089 Uiso 0.198(16) 1 calc R U P B 1
D61C D -0.106024 0.025031 0.766107 0.089 Uiso 0.802(16) 1 calc R U P B 2
D61D D -0.078290 -0.079586 0.729842 0.089 Uiso 0.802(16) 1 calc R U P B 2
C60 C 0.0601(2) 0.0175(3) 0.78984(14) 0.0765(8) Uani 1 1 d . U . . .
D60A D 0.065042 0.077918 0.822210 0.092 Uiso 1 1 calc R U . . .
D60B D 0.049371 -0.057143 0.808312 0.092 Uiso 1 1 calc R U . . .
C55 C 0.3148(3) 0.0048(3) 0.91305(13) 0.0818(9) Uani 1 1 d D U . . .
D55A D 0.392293 0.025245 0.936387 0.098 Uiso 0.545(15) 1 calc R U P A 1
D55B D 0.286834 -0.078454 0.897969 0.098 Uiso 0.545(15) 1 calc R U P A 1
D55C D 0.393104 -0.005913 0.919585 0.098 Uiso 0.455(15) 1 calc R U P A 2
D55D D 0.252148 -0.072909 0.901860 0.098 Uiso 0.455(15) 1 calc R U P A 2
C59 C 0.4086(3) -0.0710(4) 0.68852(14) 0.0904(10) Uani 1 1 d D U . . .
D59A D 0.497352 -0.049230 0.694461 0.108 Uiso 0.437(18) 1 calc R U P C 1
D59B D 0.391169 -0.019127 0.660075 0.108 Uiso 0.437(18) 1 calc R U P C 1
D59C D 0.487632 -0.079514 0.696245 0.108 Uiso 0.563(18) 1 calc R U P C 2
D59D D 0.424576 0.005738 0.671219 0.108 Uiso 0.563(18) 1 calc R U P C 2
C56 C 0.2637(4) -0.1886(3) 0.74966(18) 0.1006(11) Uani 1 1 d D U . . .
D56A D 0.261171 -0.202507 0.793126 0.121 Uiso 0.437(18) 1 calc R U P C 1
D56B D 0.183103 -0.187865 0.737571 0.121 Uiso 0.437(18) 1 calc R U P C 1
D56C D 0.179127 -0.191180 0.746800 0.121 Uiso 0.563(18) 1 calc R U P C 2
D56D D 0.277156 -0.220589 0.787911 0.121 Uiso 0.563(18) 1 calc R U P C 2
C62 C 0.0026(11) 0.0230(18) 0.6891(6) 0.057(4) Uani 0.198(16) 1 d D U P B 1
D62A D -0.030547 0.076090 0.669245 0.068 Uiso 0.198(16) 1 calc R U P B 1
D62B D -0.020751 -0.051619 0.664095 0.068 Uiso 0.198(16) 1 calc R U P B 1
Li1 Li 0.3257(3) 0.0609(3) 0.78083(15) 0.0435(7) Uani 1 1 d . . . . .
C54 C 0.2131(11) 0.0334(6) 0.9518(4) 0.085(3) Uani 0.545(15) 1 d D U P A 1
D54A D 0.131091 -0.004114 0.932696 0.102 Uiso 0.545(15) 1 calc R U P A 1
D54B D 0.212424 0.009434 0.993616 0.102 Uiso 0.545(15) 1 calc R U P A 1
C54A C 0.2823(11) 0.0539(7) 0.9682(3) 0.072(2) Uani 0.455(15) 1 d D U P A 2
D54C D 0.349254 0.075553 0.998944 0.086 Uiso 0.455(15) 1 calc R U P A 2
D54D D 0.208535 -0.002872 0.984813 0.086 Uiso 0.455(15) 1 calc R U P A 2
C62A C 0.0159(4) 0.0838(8) 0.6980(2) 0.0753(17) Uani 0.802(16) 1 d D U P B 2
D62C D -0.028352 0.055570 0.658773 0.090 Uiso 0.802(16) 1 calc R U P B 2
D62D D 0.018581 0.164295 0.708514 0.090 Uiso 0.802(16) 1 calc R U P B 2
C58 C 0.3382(12) -0.2132(12) 0.6680(6) 0.085(4) Uani 0.437(18) 1 d D U P C 1
D58A D 0.276739 -0.220992 0.635736 0.102 Uiso 0.437(18) 1 calc R U P C 1
D58B D 0.398225 -0.244576 0.651065 0.102 Uiso 0.437(18) 1 calc R U P C 1
C57 C 0.2762(13) -0.2864(10) 0.7193(7) 0.098(4) Uani 0.437(18) 1 d D U P C 1
D57A D 0.197777 -0.348715 0.707037 0.117 Uiso 0.437(18) 1 calc R U P C 1
D57B D 0.329118 -0.318943 0.741240 0.117 Uiso 0.437(18) 1 calc R U P C 1
C58A C 0.3375(8) -0.1623(12) 0.6464(4) 0.087(3) Uani 0.563(18) 1 d D U P C 2
D58C D 0.386591 -0.182663 0.615076 0.105 Uiso 0.563(18) 1 calc R U P C 2
D58D D 0.269669 -0.145503 0.627560 0.105 Uiso 0.563(18) 1 calc R U P C 2
C57A C 0.2957(10) -0.2541(8) 0.6938(6) 0.093(3) Uani 0.563(18) 1 d D U P C 2
D57C D 0.361162 -0.282872 0.704446 0.111 Uiso 0.563(18) 1 calc R U P C 2
D57D D 0.223613 -0.321535 0.678550 0.111 Uiso 0.563(18) 1 calc R U P C 2


_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 2.4845(3) . ?
Ni2 P3 2.1966(4) . ?
Ni2 P2 2.2257(4) . ?
Ni2 C2 1.9017(17) . ?
Ni2 C3 1.7462(17) . ?
Ni1 P2 2.2245(4) . ?
Ni1 P1 2.1928(4) . ?
Ni1 C2 1.8986(16) . ?
Ni1 C1 1.7571(17) . ?
P3 C40 1.8454(16) . ?
P3 C46 1.8314(16) . ?
P3 C34 1.8387(17) . ?
P2 C22 1.8303(17) . ?
P2 C28 1.8305(16) . ?
P1 C16 1.8362(16) . ?
P1 C4 1.8364(17) . ?
P1 C10 1.8384(17) . ?
O2 C2 1.187(2) . ?
O2 Li1 1.894(3) . ?
O4 C52 1.434(3) . ?
O4 C55 1.409(3) . ?
O4 Li1 1.899(4) . ?
O1 C1 1.150(2) . ?
O5 C59 1.418(3) . ?
O5 C56 1.420(3) . ?
O5 Li1 1.915(4) . ?
O6 C63 1.414(3) . ?
O6 C60 1.447(3) . ?
O6 Li1 1.910(4) . ?
O3 C3 1.154(2) . ?
C40 C45 1.392(2) . ?
C40 C41 1.395(2) . ?
C22 C27 1.398(3) . ?
C22 C23 1.394(3) . ?
C16 C17 1.391(2) . ?
C16 C21 1.396(2) . ?
C28 C33 1.387(2) . ?
C28 C29 1.394(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.395(2) . ?
C46 C47 1.395(3) . ?
C46 C51 1.393(3) . ?
C34 C39 1.399(2) . ?
C34 C35 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(3) . ?
C10 C15 1.387(3) . ?
C10 C11 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.368(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(3) . ?
C43 C42 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.380(3) . ?
C36 H36 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.375(3) . ?
C44 H44 0.9500 . ?
C20 H20 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.372(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(3) . ?
C50 H50 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C42 H42 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.374(4) . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C52 D52A 0.9900 . ?
C52 D52B 0.9900 . ?
C52 C53 1.512(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(4) . ?
C13 C12 1.374(4) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C53 D53A 0.9900 . ?
C53 D53B 0.9900 . ?
C53 D53C 0.9900 . ?
C53 D53D 0.9900 . ?
C53 C54 1.495(7) . ?
C53 C54A 1.546(8) . ?
C63 D63A 0.9900 . ?
C63 D63B 0.9900 . ?
C63 D63C 0.9900 . ?
C63 D63D 0.9900 . ?
C63 C62 1.538(12) . ?
C63 C62A 1.505(4) . ?
C61 D61A 0.9900 . ?
C61 D61B 0.9900 . ?
C61 D61C 0.9900 . ?
C61 D61D 0.9900 . ?
C61 C60 1.488(4) . ?
C61 C62 1.391(13) . ?
C61 C62A 1.507(6) . ?
C60 D60A 0.9900 . ?
C60 D60B 0.9900 . ?
C55 D55A 0.9900 . ?
C55 D55B 0.9900 . ?
C55 D55C 0.9900 . ?
C55 D55D 0.9900 . ?
C55 C54 1.614(8) . ?
C55 C54A 1.455(7) . ?
C59 D59A 0.9900 . ?
C59 D59B 0.9900 . ?
C59 D59C 0.9900 . ?
C59 D59D 0.9900 . ?
C59 C58 1.673(12) . ?
C59 C58A 1.424(8) . ?
C56 D56A 0.9900 . ?
C56 D56B 0.9900 . ?
C56 D56C 0.9900 . ?
C56 D56D 0.9900 . ?
C56 C57 1.399(10) . ?
C56 C57A 1.566(10) . ?
C62 D62A 0.9900 . ?
C62 D62B 0.9900 . ?
C54 D54A 0.9900 . ?
C54 D54B 0.9900 . ?
C54A D54C 0.9900 . ?
C54A D54D 0.9900 . ?
C62A D62C 0.9900 . ?
C62A D62D 0.9900 . ?
C58 D58A 0.9900 . ?
C58 D58B 0.9900 . ?
C58 C57 1.518(12) . ?
C57 D57A 0.9900 . ?
C57 D57B 0.9900 . ?
C58A D58C 0.9900 . ?
C58A D58D 0.9900 . ?
C58A C57A 1.537(11) . ?
C57A D57C 0.9900 . ?
C57A D57D 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
P3 Ni2 Ni1 116.057(13) . . ?
P3 Ni2 P2 106.458(16) . . ?
P2 Ni2 Ni1 56.041(12) . . ?
C2 Ni2 Ni1 49.12(5) . . ?
C2 Ni2 P3 103.51(5) . . ?
C2 Ni2 P2 105.15(5) . . ?
C3 Ni2 Ni1 129.44(6) . . ?
C3 Ni2 P3 112.67(6) . . ?
C3 Ni2 P2 120.48(6) . . ?
C3 Ni2 C2 107.04(8) . . ?
P2 Ni1 Ni2 56.084(12) . . ?
P1 Ni1 Ni2 122.154(14) . . ?
P1 Ni1 P2 110.049(17) . . ?
C2 Ni1 Ni2 49.23(5) . . ?
C2 Ni1 P2 105.30(5) . . ?
C2 Ni1 P1 108.90(5) . . ?
C1 Ni1 Ni2 130.16(5) . . ?
C1 Ni1 P2 119.10(6) . . ?
C1 Ni1 P1 106.33(5) . . ?
C1 Ni1 C2 106.84(8) . . ?
C40 P3 Ni2 117.91(5) . . ?
C46 P3 Ni2 116.64(5) . . ?
C46 P3 C40 101.18(7) . . ?
C46 P3 C34 104.56(8) . . ?
C34 P3 Ni2 114.95(5) . . ?
C34 P3 C40 99.10(7) . . ?
Ni1 P2 Ni2 67.875(13) . . ?
C22 P2 Ni2 122.00(6) . . ?
C22 P2 Ni1 121.64(5) . . ?
C28 P2 Ni2 121.55(5) . . ?
C28 P2 Ni1 121.70(6) . . ?
C28 P2 C22 101.34(8) . . ?
C16 P1 Ni1 121.46(5) . . ?
C16 P1 C4 102.72(7) . . ?
C16 P1 C10 101.22(7) . . ?
C4 P1 Ni1 113.90(5) . . ?
C4 P1 C10 101.25(8) . . ?
C10 P1 Ni1 113.65(6) . . ?
C2 O2 Li1 159.13(17) . . ?
C52 O4 Li1 118.32(17) . . ?
C55 O4 C52 107.63(18) . . ?
C55 O4 Li1 134.01(19) . . ?
C59 O5 C56 109.2(2) . . ?
C59 O5 Li1 122.8(2) . . ?
C56 O5 Li1 121.3(2) . . ?
C63 O6 C60 110.50(19) . . ?
C63 O6 Li1 123.31(18) . . ?
C60 O6 Li1 126.14(19) . . ?
C45 C40 P3 123.78(13) . . ?
C45 C40 C41 118.18(16) . . ?
C41 C40 P3 117.93(13) . . ?
C27 C22 P2 120.76(14) . . ?
C23 C22 P2 121.62(14) . . ?
C23 C22 C27 117.36(17) . . ?
C17 C16 P1 117.12(12) . . ?
C17 C16 C21 118.58(15) . . ?
C21 C16 P1 124.30(13) . . ?
C33 C28 P2 122.06(13) . . ?
C33 C28 C29 117.30(16) . . ?
C29 C28 P2 120.47(14) . . ?
Ni1 C2 Ni2 81.65(7) . . ?
O2 C2 Ni2 138.10(14) . . ?
O2 C2 Ni1 140.20(14) . . ?
C5 C4 P1 124.58(13) . . ?
C9 C4 P1 117.09(13) . . ?
C9 C4 C5 118.33(16) . . ?
C47 C46 P3 124.91(14) . . ?
C51 C46 P3 116.63(13) . . ?
C51 C46 C47 118.39(16) . . ?
C39 C34 P3 122.43(13) . . ?
C35 C34 P3 119.14(12) . . ?
C35 C34 C39 118.37(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.56(16) . . ?
C6 C5 H5 119.7 . . ?
O1 C1 Ni1 174.59(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.70(17) . . ?
C18 C17 H17 119.6 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.59(17) . . ?
C38 C39 H39 119.7 . . ?
C28 C33 H33 119.3 . . ?
C28 C33 C32 121.30(18) . . ?
C32 C33 H33 119.3 . . ?
O3 C3 Ni2 176.80(17) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.82(17) . . ?
C8 C9 H9 119.6 . . ?
C15 C10 P1 117.86(14) . . ?
C15 C10 C11 118.20(18) . . ?
C11 C10 P1 123.94(15) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.84(18) . . ?
C44 C45 H45 119.6 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H47 119.8 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.82(17) . . ?
C36 C35 H35 119.6 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.75(19) . . ?
C50 C51 H51 119.6 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.25(18) . . ?
C20 C21 H21 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.38(18) . . ?
C19 C18 H18 119.8 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.21(18) . . ?
C37 C38 H38 119.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.86(18) . . ?
C42 C41 H41 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.60(17) . . ?
C20 C19 H19 120.2 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.30(18) . . ?
C7 C8 H8 119.8 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.69(18) . . ?
C42 C43 H43 120.2 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.26(17) . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.71(18) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.80(18) . . ?
C36 C37 H37 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.14(18) . . ?
C37 C36 H36 119.9 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.35(19) . . ?
C30 C31 H31 120.3 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.22(18) . . ?
C43 C44 H44 119.9 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.47(19) . . ?
C19 C20 H20 119.8 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.11(18) . . ?
C50 C49 H49 119.9 . . ?
C10 C15 H15 119.4 . . ?
C10 C15 C14 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 H50 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29 119.5 . . ?
C41 C42 C43 120.18(19) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.62(19) . . ?
C24 C25 H25 120.2 . . ?
O4 C52 D52A 110.7 . . ?
O4 C52 D52B 110.7 . . ?
O4 C52 C53 105.30(19) . . ?
D52A C52 D52B 108.8 . . ?
C53 C52 D52A 110.7 . . ?
C53 C52 D52B 110.7 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C52 C53 D53A 110.5 . . ?
C52 C53 D53B 110.5 . . ?
C52 C53 D53C 111.4 . . ?
C52 C53 D53D 111.4 . . ?
C52 C53 C54A 101.7(3) . . ?
D53A C53 D53B 108.7 . . ?
D53C C53 D53D 109.3 . . ?
C54 C53 C52 106.3(3) . . ?
C54 C53 D53A 110.5 . . ?
C54 C53 D53B 110.5 . . ?
C54A C53 D53C 111.4 . . ?
C54A C53 D53D 111.4 . . ?
O6 C63 D63A 110.8 . . ?
O6 C63 D63B 110.8 . . ?
O6 C63 D63C 110.5 . . ?
O6 C63 D63D 110.5 . . ?
O6 C63 C62 104.5(6) . . ?
O6 C63 C62A 106.1(2) . . ?
D63A C63 D63B 108.9 . . ?
D63C C63 D63D 108.7 . . ?
C62 C63 D63A 110.8 . . ?
C62 C63 D63B 110.8 . . ?
C62A C63 D63C 110.5 . . ?
C62A C63 D63D 110.5 . . ?
D61A C61 D61B 108.3 . . ?
D61C C61 D61D 109.0 . . ?
C60 C61 D61A 109.9 . . ?
C60 C61 D61B 109.9 . . ?
C60 C61 D61C 111.0 . . ?
C60 C61 D61D 111.0 . . ?
C60 C61 C62A 103.9(3) . . ?
C62 C61 D61A 109.9 . . ?
C62 C61 D61B 109.9 . . ?
C62 C61 C60 109.1(6) . . ?
C62A C61 D61C 111.0 . . ?
C62A C61 D61D 111.0 . . ?
O6 C60 C61 105.7(2) . . ?
O6 C60 D60A 110.6 . . ?
O6 C60 D60B 110.6 . . ?
C61 C60 D60A 110.6 . . ?
C61 C60 D60B 110.6 . . ?
D60A C60 D60B 108.7 . . ?
O4 C55 D55A 111.9 . . ?
O4 C55 D55B 111.9 . . ?
O4 C55 D55C 109.6 . . ?
O4 C55 D55D 109.6 . . ?
O4 C55 C54 99.5(4) . . ?
O4 C55 C54A 110.2(4) . . ?
D55A C55 D55B 109.6 . . ?
D55C C55 D55D 108.1 . . ?
C54 C55 D55A 111.9 . . ?
C54 C55 D55B 111.9 . . ?
C54A C55 D55C 109.6 . . ?
C54A C55 D55D 109.6 . . ?
O5 C59 D59A 112.6 . . ?
O5 C59 D59B 112.6 . . ?
O5 C59 D59C 109.4 . . ?
O5 C59 D59D 109.4 . . ?
O5 C59 C58 95.9(4) . . ?
O5 C59 C58A 111.3(5) . . ?
D59A C59 D59B 110.1 . . ?
D59C C59 D59D 108.0 . . ?
C58 C59 D59A 112.6 . . ?
C58 C59 D59B 112.6 . . ?
C58A C59 D59C 109.4 . . ?
C58A C59 D59D 109.4 . . ?
O5 C56 D56A 107.0 . . ?
O5 C56 D56B 107.0 . . ?
O5 C56 D56C 111.8 . . ?
O5 C56 D56D 111.8 . . ?
O5 C56 C57A 99.8(5) . . ?
D56A C56 D56B 106.7 . . ?
D56C C56 D56D 109.5 . . ?
C57 C56 O5 121.4(7) . . ?
C57 C56 D56A 107.0 . . ?
C57 C56 D56B 107.0 . . ?
C57A C56 D56C 111.8 . . ?
C57A C56 D56D 111.8 . . ?
C63 C62 D62A 110.3 . . ?
C63 C62 D62B 110.3 . . ?
C61 C62 C63 107.0(8) . . ?
C61 C62 D62A 110.3 . . ?
C61 C62 D62B 110.3 . . ?
D62A C62 D62B 108.6 . . ?
O2 Li1 O4 105.30(17) . . ?
O2 Li1 O5 108.94(17) . . ?
O2 Li1 O6 111.91(19) . . ?
O4 Li1 O5 120.0(2) . . ?
O4 Li1 O6 103.96(17) . . ?
O6 Li1 O5 106.71(18) . . ?
C53 C54 C55 99.6(5) . . ?
C53 C54 D54A 111.9 . . ?
C53 C54 D54B 111.9 . . ?
C55 C54 D54A 111.9 . . ?
C55 C54 D54B 111.9 . . ?
D54A C54 D54B 109.6 . . ?
C53 C54A D54C 110.8 . . ?
C53 C54A D54D 110.8 . . ?
C55 C54A C53 104.7(4) . . ?
C55 C54A D54C 110.8 . . ?
C55 C54A D54D 110.8 . . ?
D54C C54A D54D 108.9 . . ?
C63 C62A C61 102.9(3) . . ?
C63 C62A D62C 111.2 . . ?
C63 C62A D62D 111.2 . . ?
C61 C62A D62C 111.2 . . ?
C61 C62A D62D 111.2 . . ?
D62C C62A D62D 109.1 . . ?
C59 C58 D58A 108.8 . . ?
C59 C58 D58B 108.8 . . ?
D58A C58 D58B 107.7 . . ?
C57 C58 C59 113.6(7) . . ?
C57 C58 D58A 108.8 . . ?
C57 C58 D58B 108.8 . . ?
C56 C57 C58 91.1(7) . . ?
C56 C57 D57A 113.4 . . ?
C56 C57 D57B 113.4 . . ?
C58 C57 D57A 113.4 . . ?
C58 C57 D57B 113.4 . . ?
D57A C57 D57B 110.7 . . ?
C59 C58A D58C 112.9 . . ?
C59 C58A D58D 112.9 . . ?
C59 C58A C57A 94.2(6) . . ?
D58C C58A D58D 110.3 . . ?
C57A C58A D58C 112.9 . . ?
C57A C58A D58D 112.9 . . ?
C56 C57A D57C 110.7 . . ?
C56 C57A D57D 110.7 . . ?
C58A C57A C56 105.1(5) . . ?
C58A C57A D57C 110.7 . . ?
C58A C57A D57D 110.7 . . ?
D57C C57A D57D 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
Ni2 Ni1 C2 O2 177.7(2) . . . . ?
Ni2 P3 C40 C45 -141.15(14) . . . . ?
Ni2 P3 C40 C41 42.85(16) . . . . ?
Ni2 P3 C46 C47 -120.50(14) . . . . ?
Ni2 P3 C46 C51 56.35(15) . . . . ?
Ni2 P3 C34 C39 -176.11(12) . . . . ?
Ni2 P3 C34 C35 0.96(15) . . . . ?
Ni2 P2 C22 C27 167.05(12) . . . . ?
Ni2 P2 C22 C23 -6.91(17) . . . . ?
Ni2 P2 C28 C33 -89.47(14) . . . . ?
Ni2 P2 C28 C29 85.65(16) . . . . ?
Ni1 P2 C22 C27 84.90(15) . . . . ?
Ni1 P2 C22 C23 -89.06(15) . . . . ?
Ni1 P2 C28 C33 -7.53(16) . . . . ?
Ni1 P2 C28 C29 167.59(13) . . . . ?
Ni1 P1 C16 C17 -36.08(16) . . . . ?
Ni1 P1 C16 C21 143.23(14) . . . . ?
Ni1 P1 C4 C5 137.92(14) . . . . ?
Ni1 P1 C4 C9 -42.06(15) . . . . ?
Ni1 P1 C10 C15 -44.00(16) . . . . ?
Ni1 P1 C10 C11 135.50(14) . . . . ?
P3 C40 C45 C44 -176.79(15) . . . . ?
P3 C40 C41 C42 175.91(17) . . . . ?
P3 C46 C47 C48 177.72(15) . . . . ?
P3 C46 C51 C50 -177.13(15) . . . . ?
P3 C34 C39 C38 179.51(14) . . . . ?
P3 C34 C35 C36 -178.01(15) . . . . ?
P2 Ni1 C2 Ni2 -1.40(6) . . . . ?
P2 Ni1 C2 O2 176.3(2) . . . . ?
P2 C22 C27 C26 -172.78(16) . . . . ?
P2 C22 C23 C24 172.33(15) . . . . ?
P2 C28 C33 C32 174.83(15) . . . . ?
P2 C28 C29 C30 -174.25(18) . . . . ?
P1 Ni1 C2 Ni2 116.59(4) . . . . ?
P1 Ni1 C2 O2 -65.7(2) . . . . ?
P1 C16 C17 C18 -179.26(14) . . . . ?
P1 C16 C21 C20 -179.72(16) . . . . ?
P1 C4 C5 C6 179.65(14) . . . . ?
P1 C4 C9 C8 -178.51(16) . . . . ?
P1 C10 C15 C14 -179.33(19) . . . . ?
P1 C10 C11 C12 -179.12(17) . . . . ?
O4 C52 C53 C54 -0.5(6) . . . . ?
O4 C52 C53 C54A 32.1(5) . . . . ?
O4 C55 C54 C53 -42.7(7) . . . . ?
O4 C55 C54A C53 5.9(8) . . . . ?
O5 C59 C58 C57 -16.5(13) . . . . ?
O5 C59 C58A C57A -40.5(7) . . . . ?
O5 C56 C57 C58 -30.3(11) . . . . ?
O5 C56 C57A C58A -31.8(6) . . . . ?
O6 C63 C62 C61 18.0(14) . . . . ?
O6 C63 C62A C61 -27.7(6) . . . . ?
C40 P3 C46 C47 110.24(16) . . . . ?
C40 P3 C46 C51 -72.91(14) . . . . ?
C40 P3 C34 C39 -49.43(15) . . . . ?
C40 P3 C34 C35 127.64(14) . . . . ?
C40 C45 C44 C43 0.8(3) . . . . ?
C40 C41 C42 C43 1.5(3) . . . . ?
C22 P2 C28 C33 131.29(14) . . . . ?
C22 P2 C28 C29 -53.58(16) . . . . ?
C22 C27 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 1.2(3) . . . . ?
C16 P1 C4 C5 4.67(17) . . . . ?
C16 P1 C4 C9 -175.30(14) . . . . ?
C16 P1 C10 C15 87.89(16) . . . . ?
C16 P1 C10 C11 -92.61(16) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C16 C21 C20 C19 -0.4(3) . . . . ?
C28 P2 C22 C27 -53.95(16) . . . . ?
C28 P2 C22 C23 132.09(15) . . . . ?
C28 C33 C32 C31 -0.4(3) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C2 O2 Li1 O4 40.1(6) . . . . ?
C2 O2 Li1 O5 -89.9(5) . . . . ?
C2 O2 Li1 O6 152.4(4) . . . . ?
C4 P1 C16 C17 92.60(14) . . . . ?
C4 P1 C16 C21 -88.09(17) . . . . ?
C4 P1 C10 C15 -166.55(15) . . . . ?
C4 P1 C10 C11 12.95(17) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4 C9 C8 C7 -1.6(3) . . . . ?
C46 P3 C40 C45 -12.70(17) . . . . ?
C46 P3 C40 C41 171.30(15) . . . . ?
C46 P3 C34 C39 54.72(15) . . . . ?
C46 P3 C34 C35 -128.21(14) . . . . ?
C46 C47 C48 C49 -1.1(3) . . . . ?
C46 C51 C50 C49 -0.6(3) . . . . ?
C34 P3 C40 C45 94.23(16) . . . . ?
C34 P3 C40 C41 -81.77(15) . . . . ?
C34 P3 C46 C47 7.66(17) . . . . ?
C34 P3 C46 C51 -175.49(13) . . . . ?
C34 C39 C38 C37 -1.7(3) . . . . ?
C34 C35 C36 C37 -1.5(3) . . . . ?
C5 C4 C9 C8 1.5(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C1 Ni1 C2 Ni2 -128.95(7) . . . . ?
C1 Ni1 C2 O2 48.8(2) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C39 C34 C35 C36 -0.8(3) . . . . ?
C39 C38 C37 C36 -0.6(3) . . . . ?
C33 C28 C29 C30 1.1(3) . . . . ?
C33 C32 C31 C30 0.6(3) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
C27 C26 C25 C24 -0.3(3) . . . . ?
C9 C4 C5 C6 -0.4(3) . . . . ?
C9 C8 C7 C6 0.5(3) . . . . ?
C10 P1 C16 C17 -163.01(14) . . . . ?
C10 P1 C16 C21 16.30(18) . . . . ?
C10 P1 C4 C5 -99.71(16) . . . . ?
C10 P1 C4 C9 80.32(15) . . . . ?
C10 C15 C14 C13 -1.9(4) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C23 C22 C27 C26 1.4(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C45 C40 C41 C42 -0.3(3) . . . . ?
C47 C46 C51 C50 -0.1(3) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C35 C34 C39 C38 2.4(3) . . . . ?
C51 C46 C47 C48 0.9(3) . . . . ?
C21 C16 C17 C18 1.4(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C38 C37 C36 C35 2.2(3) . . . . ?
C41 C40 C45 C44 -0.8(3) . . . . ?
C32 C31 C30 C29 0.1(4) . . . . ?
C44 C43 C42 C41 -1.5(4) . . . . ?
C48 C49 C50 C51 0.5(3) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
C11 C10 C15 C14 1.1(3) . . . . ?
C29 C28 C33 C32 -0.4(3) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C52 O4 C55 C54 45.3(5) . . . . ?
C52 O4 C55 C54A 15.0(6) . . . . ?
C52 O4 Li1 O2 45.0(2) . . . . ?
C52 O4 Li1 O5 168.14(19) . . . . ?
C52 O4 Li1 O6 -72.8(2) . . . . ?
C52 C53 C54 C55 25.6(7) . . . . ?
C52 C53 C54A C55 -22.9(7) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C63 O6 C60 C61 9.3(4) . . . . ?
C60 O6 C63 C62 -16.5(9) . . . . ?
C60 O6 C63 C62A 11.9(5) . . . . ?
C60 C61 C62 C63 -12.7(14) . . . . ?
C60 C61 C62A C63 32.8(6) . . . . ?
C55 O4 C52 C53 -30.0(3) . . . . ?
C55 O4 Li1 O2 -137.6(3) . . . . ?
C55 O4 Li1 O5 -14.4(4) . . . . ?
C55 O4 Li1 O6 104.6(3) . . . . ?
C59 O5 C56 C57 23.5(9) . . . . ?
C59 O5 C56 C57A 6.8(5) . . . . ?
C59 C58 C57 C56 26.1(13) . . . . ?
C59 C58A C57A C56 42.9(6) . . . . ?
C56 O5 C59 C58 -1.9(8) . . . . ?
C56 O5 C59 C58A 23.3(6) . . . . ?
C62 C61 C60 O6 2.8(10) . . . . ?
Li1 O2 C2 Ni2 -130.7(4) . . . . ?
Li1 O2 C2 Ni1 52.7(6) . . . . ?
Li1 O4 C52 C53 148.1(2) . . . . ?
Li1 O4 C55 C54 -132.4(5) . . . . ?
Li1 O4 C55 C54A -162.7(6) . . . . ?
Li1 O5 C59 C58 -153.6(7) . . . . ?
Li1 O5 C59 C58A -128.4(6) . . . . ?
Li1 O5 C56 C57 175.7(9) . . . . ?
Li1 O5 C56 C57A 159.0(4) . . . . ?
Li1 O6 C63 C62 161.2(8) . . . . ?
Li1 O6 C63 C62A -170.5(4) . . . . ?
Li1 O6 C60 C61 -168.3(2) . . . . ?
C62A C61 C60 O6 -26.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 39.3 0.0 ?
2 -0.523 0.000 0.500 257.8 22.9 ?
3 0.336 0.675 0.841 13.1 0.0 ?
4 0.333 0.333 0.055 7.2 0.0 ?
5 0.664 0.325 0.159 13.1 0.0 ?
6 0.667 0.667 0.945 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.895
####################################################################### 
# 
# 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_23eh099_amb-1074
_database_code_depnum_ccdc_archive 'CCDC 2326098'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C74 H88 Li4 Ni2 O8)'
_chemical_formula_sum            'C74 H88 Li4 Ni2 O8'
_chemical_formula_weight         1250.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C296  H350  Li16  Ni8  O32  '
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                   18.8977(2)
_cell_length_b                   19.4534(2)
_cell_length_c                   22.3454(4)
_cell_angle_alpha                80.1410(10)
_cell_angle_beta                 87.6060(10)
_cell_angle_gamma                89.5510(10)
_cell_volume                     8086.34(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    125037
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.1210
_cell_measurement_theta_min      2.1210
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0914
1 0 0 0.1041
0 1 0 0.0544
0 -1 0 0.0926
-1 -1 1 0.0747
-1 0 1 0.0703
-1 1 1 0.0659
1 -1 -1 0.1154
1 0 -1 0.0805
1 1 -1 0.0512
0 0 1 0.0131
0 0 -1 0.0325
1 -1 1 0.0982
-1 1 -1 0.0739
0 -1 -1 0.0901
0 1 1 0.0532
-1 0 -1 0.0894
1 0 1 0.0876
-1 -1 -1 0.0749
-9 -23 8 0.0703

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.046
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
-0.9991 0.0008 -0.0010 0.0344 -0.0069 0.0134
0.9991 -0.0008 0.0010 -0.0344 0.0069 -0.0134
-0.0002 0.9997 0.0008 -0.0144 -0.0070 0.0334
0.0002 -0.9997 -0.0008 0.0144 0.0070 -0.0334
-0.9998 -0.9990 0.9996 0.0552 0.0316 -0.0166
-1.0001 0.0007 1.0004 0.0408 0.0245 0.0167
-1.0003 1.0004 1.0012 0.0265 0.0175 0.0501
1.0003 -1.0004 -1.0012 -0.0265 -0.0175 -0.0501
1.0001 -0.0007 -1.0004 -0.0408 -0.0245 -0.0167
0.9998 0.9990 -0.9996 -0.0552 -0.0316 0.0166
-0.0010 -0.0001 1.0014 0.0065 0.0315 0.0033
0.0010 0.0001 -1.0014 -0.0065 -0.0315 -0.0033
0.9983 -1.0005 1.0016 -0.0135 0.0454 -0.0435
-0.9983 1.0005 -1.0016 0.0135 -0.0454 0.0435
0.0012 -0.9996 -1.0022 0.0079 -0.0244 -0.0367
-0.0012 0.9996 1.0022 -0.0079 0.0244 0.0367
-0.9981 0.0008 -1.0024 0.0279 -0.0384 0.0101
0.9981 -0.0008 1.0024 -0.0279 0.0384 -0.0101
-0.9979 -0.9989 -1.0032 0.0422 -0.0313 -0.0233
-8.9945 -22.9872 7.9835 0.6914 0.3512 -0.6200

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            486489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -27.00   0.50   17.00    --  -13.54 151.00 100.00  122
  2  ω    -68.00 -12.00   0.50   17.00    --  -13.54 122.00 -60.00  112
  3  ω    -56.00  42.00   0.50   17.00    --   13.07 -77.00-120.00  196
  4  ω     -8.00  90.00   0.50   17.00    --   13.07  57.00   0.00  196
  5  ω    -94.00   7.00   0.50   17.00    --  -13.54 -38.00-180.00  202
  6  ω    -25.00  67.00   0.50   17.00    --  -13.54  19.00   0.00  184
  7  ω    -80.00 -21.00   0.50   17.00    --  -13.54 139.00-169.78  118
  8  ω    -25.00  67.00   0.50   17.00    --  -13.54  19.00 150.00  184
  9  ω    -19.00  29.00   0.50   17.00    --  -13.54 -99.00   0.00   96
 10  ω    -82.00 -23.00   0.50   17.00    --  -13.54 142.00  51.85  118
 11  ω    -78.00 -20.00   0.50   17.00    --  -13.54 136.00 -40.06  116
 12  ω    -94.00   7.00   0.50   17.00    --  -13.54 -38.00  60.00  202
 13  ω    -87.00 -42.00   0.50   17.00    --  -13.54-178.00 -60.00   90
 14  ω    -25.00  67.00   0.50   17.00    --  -13.54  19.00-150.00  184
 15  ω    -74.00 -17.00   0.50   17.00    --  -13.54 130.00 -98.40  114
 16  ω    -19.00  29.00   0.50   17.00    --  -13.54 -99.00 120.00   96
 17  ω    -82.00 -23.00   0.50   17.00    --  -13.54 142.00   6.83  118
 18  ω    -88.00 -27.00   0.50   17.00    --  -13.54 151.00 148.12  122
 19  ω    -74.00 -17.00   0.50   17.00    --  -13.54 130.00  91.50  114
 20  ω    -78.00 -20.00   0.50   17.00    --  -13.54 136.00 -69.52  116
 21  ω    -82.00 -23.00   0.50   17.00    --  -13.54 142.00  29.35  118
 22  ω    -19.00  29.00   0.50   17.00    --  -13.54 -99.00 -30.00   96
 23  ω    -62.00  11.00   0.50   17.00    --   13.07   0.00-180.00  146
 24  ω    -25.00  67.00   0.50   17.00    --  -13.54  19.00  30.00  184
 25  ω    -77.00 -19.00   0.50   17.00    --  -13.54 135.00-146.42  116
 26  ω    -74.00 -17.00   0.50   17.00    --  -13.54 130.00   6.27  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0344132000
_diffrn_orient_matrix_UB_12      -0.0143768000
_diffrn_orient_matrix_UB_13      0.0064406000
_diffrn_orient_matrix_UB_21      0.0068800000
_diffrn_orient_matrix_UB_22      -0.0070554000
_diffrn_orient_matrix_UB_23      0.0314228000
_diffrn_orient_matrix_UB_31      -0.0134030000
_diffrn_orient_matrix_UB_32      0.0333636000
_diffrn_orient_matrix_UB_33      0.0033019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31691
_reflns_number_total             47321
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1816
_refine_ls_number_reflns         47321
_refine_ls_number_restraints     461
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+3.1260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C68-C67 \\sim C68A-C67A \\sim C70A-C69A \\sim C70-C69
 with sigma of 0.002
 C68-C69 \\sim C68A-C69A
 with sigma of 0.002
 O8-C67 \\sim O8-C70A \\sim O8-C70 \\sim O8-C67A
 with sigma of 0.002
 C1G-C152 \\sim C138-C137 \\sim C1F-C1E \\sim C140-C139
 with sigma of 0.002
 C139-C138 \\sim C1G-C1F
 with sigma of 0.002
 O16A-C152 \\sim O16-C137 \\sim O16A-C1E \\sim O16-C140
 with sigma of 0.002
 C1E-C1F \\sim C140-C139
 with sigma of 0.02
 O8-C70A \\sim O8-C70
 with sigma of 0.02
 C1G-C1F \\sim C139-C138
 with sigma of 0.002
 C1A-C151 \\sim C144-C143 \\sim C1C-C1B \\sim C142-C141
 with sigma of 0.002
 C142-C141 \\sim C1C-C1B
 with sigma of 0.02
 C143-C142 \\sim C1B-C1A
 with sigma of 0.002
 O15-C141 \\sim O15-C1C \\sim O15-C144 \\sim O15-C151
 with sigma of 0.002
 O15-C144 \\sim O15-C151
 with sigma of 0.02
 C109-C108 \\sim C149-C108 \\sim C150-C111 \\sim C111-C110
 with sigma of 0.002
 O15-C1C \\sim O15-C141
 with sigma of 0.02
 C110-C109 \\sim C150-C149
 with sigma of 0.002
3. Rigid bond restraints
 O16A, C152, C1G, C1E, C1F
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O16, C137, C138, C139, C140
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C20, C19A, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20, C19, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, C144, C143, C141, C142
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, C151, C1A, C1B, C1C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O14, C108, C149, C150, C111
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C109, C108, O14, C111, C110
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O7, C66, C65, C64, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C67A, C68A, C69A, C70A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C56, C55A, C54A, C53A, C52A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O16) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C139)
\\sim Ueq, Uanis(C140) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.02
Uanis(C70A) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O16A) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1G)
\\sim Ueq, Uanis(C1F) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C144) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C108) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1H) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C147)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C89) \\sim Ueq, Uanis(C89A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54A)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(C67)+Sof(H67C)+Sof(H67D)]+1*[Sof(C70)+Sof(H70A)+Sof(H70B)]+1*[Sof(C68)+
 Sof(H68C)+Sof(H68D)]+1*[Sof(C69)+Sof(H69A)+Sof(H69B)]+1*[Sof(C67A)+Sof(H67A)+
 Sof(H67B)]+1*[Sof(C68A)+Sof(H68A)+Sof(H68B)]+1*[Sof(C70A)+Sof(H70C)+Sof(H70D)]+
 1*[Sof(C69A)+Sof(H69C)+Sof(H69D)]=4 with esd of 0.0001
 Sof(H10K)=Sof(H10L)=Sof(H11C)=Sof(H11D)=1-FVAR(1)
 Sof(H10I)=Sof(H10J)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Sof(H14Q)=Sof(H14R)=Sof(H14U)=Sof(H14V)=Sof(C153)=Sof(H15I)=Sof(H15J)=
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=1-FVAR(2)
 Sof(H14O)=Sof(H14P)=Sof(H14S)=Sof(H14T)=Sof(C146)=Sof(H14W)=Sof(H14X)=
 Sof(C147)=Sof(H14Y)=Sof(H)=FVAR(2)
 Sof(H20C)=Sof(H20D)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(3)
 Sof(H20A)=Sof(H20B)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(3)
 Sof(H90C)=Sof(H90D)=Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=1-FVAR(4)
 Sof(H90A)=Sof(H90B)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(4)
 Sof(C67)=Sof(H67C)=Sof(H67D)=FVAR(5)
 Sof(C70)=Sof(H70A)=Sof(H70B)=FVAR(6)
 Sof(C68)=Sof(H68C)=Sof(H68D)=FVAR(7)
 Sof(O16A)=1-FVAR(8)
 Sof(O16)=FVAR(8)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(9)
 Sof(C143)=Sof(H14G)=Sof(H14H)=FVAR(9)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(10)
 Sof(C142)=Sof(H14I)=Sof(H14J)=FVAR(10)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=1-FVAR(11)
 Sof(C141)=Sof(H14E)=Sof(H14F)=FVAR(11)
 Sof(C151)=Sof(H15E)=Sof(H15F)=1-FVAR(12)
 Sof(C144)=Sof(H14C)=Sof(H14D)=FVAR(12)
 Sof(C149)=Sof(H14K)=Sof(H14L)=1-FVAR(13)
 Sof(C109)=Sof(H10M)=Sof(H10N)=FVAR(13)
 Sof(C150)=Sof(H15A)=Sof(H15B)=1-FVAR(14)
 Sof(C110)=Sof(H11E)=Sof(H11F)=FVAR(14)
 Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(15)
 Sof(C67A)=Sof(H67A)=Sof(H67B)=FVAR(16)
 Sof(C68A)=Sof(H68A)=Sof(H68B)=FVAR(17)
 Sof(C70A)=Sof(H70C)=Sof(H70D)=FVAR(18)
 Sof(C69A)=Sof(H69C)=Sof(H69D)=FVAR(19)
 Sof(C1E)=Sof(H1EB)=Sof(H1EA)=1-FVAR(20)
 Sof(C140)=Sof(H14A)=Sof(H14B)=FVAR(20)
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=1-FVAR(21)
 Sof(C139)=Sof(H13A)=Sof(H13B)=FVAR(21)
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=1-FVAR(22)
 Sof(C138)=Sof(H13C)=Sof(H13D)=FVAR(22)
 Sof(C152)=Sof(H15C)=Sof(H15D)=1-FVAR(23)
 Sof(C137)=Sof(H13E)=Sof(H13F)=FVAR(23)
 Sof(H56A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(H55A)=1-FVAR(24)
 Sof(H56)=Sof(C52)=Sof(H52)=Sof(C55)=Sof(H55)=Sof(C53)=Sof(H53)=Sof(C54)=
 Sof(H54)=FVAR(24)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C37(H37A,H37B), C107(H10A,H10B), C36(H36A,H36B), C13(H13G,
 H13H), C105(H10C,H10D), C87(H87A,H87B), C104(H10E,H10F), C90(H90A,H90B),
 C90(H90C,H90D), C17(H17A,H17B), C20(H20A,H20B), C20(H20C,H20D), C106(H10G,
 H10H), C83(H83A,H83B), C16(H16A,H16B), C85(H85A,H85B), C14(H14M,H14N),
 C35(H35A,H35B), C86(H86A,H86B), C84(H84A,H84B), C15(H15G,H15H), C63(H63A,H63B),
  C140(H14A,H14B), C145(H14O,H14P), C145(H14Q,H14R), C64(H64A,H64B), C88(H88A,
 H88B), C88(H88C,H88D), C148(H14S,H14T), C148(H14U,H14V), C18(H18A,H18B),
 C18(H18C,H18D), C108(H10I,H10J), C108(H10K,H10L), C111(H11A,H11B), C111(H11C,
 H11D), C139(H13A,H13B), C89(H89A,H89B), C19(H19A,H19B), C66(H66A,H66B),
 C144(H14C,H14D), C65(H65A,H65B), C146(H14W,H14X), C138(H13C,H13D), C147(H14Y,
 H), C137(H13E,H13F), C70(H70A,H70B), C141(H14E,H14F), C143(H14G,H14H),
 C67A(H67A,H67B), C142(H14I,H14J), C110(H11E,H11F), C69(H69A,H69B), C68A(H68A,
 H68B), C109(H10M,H10N), C70A(H70C,H70D), C69A(H69C,H69D), C68(H68C,H68D),
 C67(H67C,H67D), C149(H14K,H14L), C150(H15A,H15B), C152(H15C,H15D), C1E(H1EB,
 H1EA), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C153(H15I,H15J), C1H(H1HA,H1HB),
 C19A(H19C,H19D), C89A(H89C,H89D), C151(H15E,H15F), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C4(H4), C5(H5), C97(H97), C6(H6), C79(H79), C80(H80),
 C12(H12), C78(H78), C76(H76), C82(H82), C27(H27), C33(H33), C93(H93), C32(H32),
  C75(H75), C29(H29), C26(H26), C9(H9), C11(H11), C74(H74), C23(H23),
 C100(H100), C103(H103), C99(H99), C44(H44), C81(H81), C50(H50), C73(H73),
 C3(H3), C120(H120), C31(H31), C96(H96), C10(H10), C72(H72), C24(H24), C47(H47),
  C48(H48), C43(H43), C94(H94), C25(H25), C46(H46), C118(H118), C40(H40),
 C102(H102), C30(H30), C101(H101), C95(H95), C62(H62), C124(H124), C117(H117),
 C136(H136), C49(H49), C114(H114), C121(H121), C115(H115), C41(H41), C130(H130),
  C56(H56), C56(H56A), C58(H58), C116(H116), C42(H42), C52(H52), C123(H123),
 C132(H132), C122(H122), C59(H59), C128(H128), C61(H61), C133(H133), C134(H134),
  C129(H129), C135(H135), C60(H60), C55(H55), C126(H126), C53(H53), C127(H127),
 C54(H54), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni 0.24635(2) -0.01907(2) 0.42685(2) 0.02641(6) Uani 1 1 d . . . . .
Ni3 Ni 0.25474(2) 0.45430(2) 0.57203(2) 0.02758(6) Uani 1 1 d . . . . .
Ni2 Ni 0.22225(2) -0.05065(2) 0.18038(2) 0.03598(7) Uani 1 1 d . . . . .
Ni4 Ni 0.27378(2) 0.32737(2) 0.81926(2) 0.03854(7) Uani 1 1 d . . . . .
O3 O 0.22809(7) 0.02726(6) 0.34572(6) 0.0294(3) Uani 1 1 d . . . . .
O11 O 0.27251(7) 0.46953(6) 0.65307(6) 0.0310(3) Uani 1 1 d . . . . .
O13 O 0.32098(7) 0.36085(7) 0.74189(6) 0.0355(3) Uani 1 1 d . . . . .
O4 O 0.07895(7) -0.07643(7) 0.38149(6) 0.0342(3) Uani 1 1 d . . . . .
O5 O 0.17638(7) -0.04715(7) 0.25838(6) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.34009(7) -0.16225(7) 0.57195(7) 0.0396(3) Uani 1 1 d . . . . .
O1 O 0.42894(7) -0.07489(7) 0.47895(7) 0.0376(3) Uani 1 1 d . . . . .
O9 O 0.07165(7) 0.41886(7) 0.52110(7) 0.0395(3) Uani 1 1 d . . . . .
O12 O 0.42143(7) 0.37846(7) 0.61960(6) 0.0348(3) Uani 1 1 d . . . . .
O10 O 0.16059(7) 0.36767(7) 0.42758(7) 0.0392(3) Uani 1 1 d . . . . .
O6 O 0.21304(9) 0.12615(7) 0.21575(7) 0.0483(4) Uani 1 1 d . . . . .
O14 O 0.28582(10) 0.51747(8) 0.78357(8) 0.0545(4) Uani 1 1 d . U . . .
C1 C 0.25977(9) -0.11840(9) 0.42149(9) 0.0286(4) Uani 1 1 d . . . . .
O7 O 0.35400(13) -0.19168(11) 0.16340(9) 0.0790(6) Uani 1 1 d . U . . .
C92 C 0.33699(9) 0.57229(9) 0.60068(9) 0.0298(4) Uani 1 1 d . . . . .
C8 C 0.29400(10) 0.02609(10) 0.53819(10) 0.0342(4) Uani 1 1 d . . . . .
H8 H 0.330462 0.051139 0.513276 0.041 Uiso 1 1 calc R U . . .
C7 C 0.24689(9) -0.01470(9) 0.51111(9) 0.0294(4) Uani 1 1 d . . . . .
C112 C 0.36572(11) 0.32019(10) 0.78131(10) 0.0372(4) Uani 1 1 d . . . . .
C77 C 0.24225(9) 0.35300(9) 0.57692(9) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.32078(10) -0.14083(9) 0.39126(9) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.354958 -0.106783 0.374056 0.039 Uiso 1 1 calc R U . . .
C28 C 0.16278(9) 0.11009(9) 0.39784(9) 0.0296(4) Uani 1 1 d . . . . .
C91 C 0.26882(9) 0.53215(9) 0.61257(9) 0.0290(4) Uani 1 1 d . . . . .
C21 C 0.23127(9) 0.07443(9) 0.38594(9) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.29758(9) 0.11669(9) 0.37998(9) 0.0294(4) Uani 1 1 d . . . . .
O15 O 0.10293(11) 0.23817(13) 0.93807(9) 0.0826(6) Uani 1 1 d D U . . .
C4 C 0.28433(10) -0.26098(9) 0.40807(10) 0.0352(4) Uani 1 1 d . . . . .
H4 H 0.292584 -0.308175 0.403839 0.042 Uiso 1 1 calc R U . . .
C38 C 0.13172(11) -0.07356(10) 0.21999(9) 0.0350(4) Uani 1 1 d . . . . .
C5 C 0.22288(10) -0.24211(9) 0.43710(10) 0.0346(4) Uani 1 1 d . . . . .
H5 H 0.188179 -0.276425 0.452391 0.042 Uiso 1 1 calc R U . . .
C71 C 0.25335(9) 0.49107(9) 0.48781(9) 0.0303(4) Uani 1 1 d . . . . .
C97 C 0.35434(10) 0.61327(9) 0.54463(10) 0.0339(4) Uani 1 1 d . . . . .
H97 H 0.323206 0.614756 0.512139 0.041 Uiso 1 1 calc R U . . .
C6 C 0.21177(10) -0.17299(9) 0.44398(9) 0.0315(4) Uani 1 1 d . . . . .
H6 H 0.169573 -0.161915 0.464949 0.038 Uiso 1 1 calc R U . . .
C79 C 0.28027(10) 0.23542(10) 0.56053(10) 0.0351(4) Uani 1 1 d . . . . .
H79 H 0.315567 0.206911 0.545609 0.042 Uiso 1 1 calc R U . . .
C80 C 0.21877(11) 0.20560(10) 0.58788(10) 0.0384(5) Uani 1 1 d . . . . .
H80 H 0.210985 0.156882 0.591229 0.046 Uiso 1 1 calc R U . . .
C98 C 0.20212(9) 0.57233(9) 0.61834(10) 0.0309(4) Uani 1 1 d . . . . .
C12 C 0.19532(10) -0.05104(10) 0.55231(10) 0.0353(4) Uani 1 1 d . . . . .
H12 H 0.162925 -0.080472 0.537347 0.042 Uiso 1 1 calc R U . . .
C78 C 0.29130(10) 0.30693(10) 0.55451(10) 0.0329(4) Uani 1 1 d . . . . .
H78 H 0.333827 0.325915 0.534361 0.039 Uiso 1 1 calc R U . . .
O16 O 0.1369(3) 0.18598(18) 0.82749(12) 0.0547(10) Uani 0.632(11) 1 d D U P A 1
C76 C 0.20570(10) 0.54238(9) 0.46078(10) 0.0359(4) Uani 1 1 d . . . . .
H76 H 0.169466 0.558291 0.485854 0.043 Uiso 1 1 calc R U . . .
C82 C 0.18117(10) 0.31910(9) 0.60571(10) 0.0337(4) Uani 1 1 d . . . . .
H82 H 0.146554 0.346417 0.622961 0.040 Uiso 1 1 calc R U . . .
C27 C 0.30862(10) 0.16822(9) 0.41546(10) 0.0350(4) Uani 1 1 d . . . . .
H27 H 0.272839 0.176758 0.444428 0.042 Uiso 1 1 calc R U . . .
C33 C 0.14540(10) 0.13067(9) 0.45360(10) 0.0335(4) Uani 1 1 d . . . . .
H33 H 0.177107 0.120624 0.485850 0.040 Uiso 1 1 calc R U . . .
C45 C 0.07120(11) -0.02679(10) 0.19864(10) 0.0383(5) Uani 1 1 d . . . . .
C93 C 0.38523(11) 0.56921(10) 0.64700(11) 0.0390(5) Uani 1 1 d . . . . .
H93 H 0.374836 0.541136 0.685464 0.047 Uiso 1 1 calc R U . . .
C32 C 0.08217(11) 0.16575(10) 0.46257(11) 0.0412(5) Uani 1 1 d . . . . .
H32 H 0.071775 0.180179 0.500502 0.049 Uiso 1 1 calc R U . . .
C75 C 0.20933(12) 0.57054(10) 0.39949(11) 0.0428(5) Uani 1 1 d . . . . .
H75 H 0.175528 0.604497 0.383608 0.051 Uiso 1 1 calc R U . . .
O8 O 0.39350(11) -0.08831(15) 0.05737(10) 0.0885(7) Uani 1 1 d D U . . .
C57 C 0.31794(12) -0.01381(12) 0.18450(10) 0.0417(5) Uani 1 1 d . . . . .
C29 C 0.11394(10) 0.12435(10) 0.35195(10) 0.0374(4) Uani 1 1 d . . . . .
H29 H 0.124270 0.110614 0.313721 0.045 Uiso 1 1 calc R U . . .
C119 C 0.42416(12) 0.35923(11) 0.80352(10) 0.0421(5) Uani 1 1 d . . . . .
C26 C 0.37071(11) 0.20709(10) 0.40923(11) 0.0407(5) Uani 1 1 d . . . . .
H26 H 0.376863 0.241512 0.434022 0.049 Uiso 1 1 calc R U . . .
C9 C 0.28932(11) 0.03109(11) 0.59934(11) 0.0417(5) Uani 1 1 d . . . . .
H9 H 0.322262 0.059245 0.615162 0.050 Uiso 1 1 calc R U . . .
C11 C 0.18992(11) -0.04563(12) 0.61364(10) 0.0423(5) Uani 1 1 d . . . . .
H11 H 0.153704 -0.070223 0.639200 0.051 Uiso 1 1 calc R U . . .
C74 C 0.26160(12) 0.54983(12) 0.36105(11) 0.0454(5) Uani 1 1 d . . . . .
H74 H 0.264346 0.569697 0.319108 0.054 Uiso 1 1 calc R U . . .
C39 C 0.12052(11) -0.15010(10) 0.23398(9) 0.0362(4) Uani 1 1 d . . . . .
C34 C 0.01935(10) -0.11423(11) 0.36567(11) 0.0394(5) Uani 1 1 d . . . . .
H34A H 0.016512 -0.161338 0.390807 0.047 Uiso 1 1 calc R U . . .
H34B H 0.023179 -0.119067 0.322269 0.047 Uiso 1 1 calc R U . . .
C23 C 0.35198(10) 0.10591(10) 0.33820(10) 0.0349(4) Uani 1 1 d . . . . .
H23 H 0.346514 0.071138 0.313637 0.042 Uiso 1 1 calc R U . . .
C113 C 0.37918(12) 0.24905(11) 0.76754(10) 0.0403(5) Uani 1 1 d . . . . .
C100 C 0.12780(11) 0.67397(10) 0.58851(12) 0.0442(5) Uani 1 1 d . . . . .
H100 H 0.121160 0.717899 0.563313 0.053 Uiso 1 1 calc R U . . .
C37 C 0.05475(10) -0.04997(11) 0.43510(10) 0.0359(4) Uani 1 1 d . . . . .
H37A H 0.085159 -0.011090 0.441980 0.043 Uiso 1 1 calc R U . . .
H37B H 0.055167 -0.087190 0.471357 0.043 Uiso 1 1 calc R U . . .
C107 C 0.48184(10) 0.33481(11) 0.63633(11) 0.0402(5) Uani 1 1 d . . . . .
H10A H 0.485869 0.297178 0.611635 0.048 Uiso 1 1 calc R U . . .
H10B H 0.477809 0.313435 0.679846 0.048 Uiso 1 1 calc R U . . .
C103 C 0.14790(11) 0.54620(10) 0.66045(11) 0.0391(5) Uani 1 1 d . . . . .
H103 H 0.153948 0.502097 0.685532 0.047 Uiso 1 1 calc R U . . .
C99 C 0.19047(10) 0.63757(10) 0.58255(11) 0.0374(5) Uani 1 1 d . . . . .
H99 H 0.226147 0.657313 0.553630 0.045 Uiso 1 1 calc R U . . .
C44 C 0.16552(12) -0.19232(10) 0.27356(10) 0.0385(4) Uani 1 1 d . . . . .
H44 H 0.201821 -0.171221 0.292332 0.046 Uiso 1 1 calc R U . . .
C81 C 0.16850(11) 0.24739(10) 0.61039(10) 0.0381(5) Uani 1 1 d . . . . .
H81 H 0.125492 0.227677 0.628987 0.046 Uiso 1 1 calc R U . . .
C36 C -0.02033(10) -0.02472(11) 0.42244(11) 0.0408(5) Uani 1 1 d . . . . .
H36A H -0.020794 0.025196 0.403612 0.049 Uiso 1 1 calc R U . . .
H36B H -0.050507 -0.031276 0.460272 0.049 Uiso 1 1 calc R U . . .
C50 C 0.04173(12) 0.01796(11) 0.23570(11) 0.0435(5) Uani 1 1 d . . . . .
H50 H 0.059603 0.017543 0.274876 0.052 Uiso 1 1 calc R U . . .
C73 C 0.30999(11) 0.49939(12) 0.38502(11) 0.0447(5) Uani 1 1 d . . . . .
H73 H 0.346203 0.484400 0.359403 0.054 Uiso 1 1 calc R U . . .
C3 C 0.33348(10) -0.20985(10) 0.38534(10) 0.0357(4) Uani 1 1 d . . . . .
H3 H 0.376115 -0.221964 0.365588 0.043 Uiso 1 1 calc R U . . .
C13 C 0.44827(11) -0.01579(11) 0.43229(11) 0.0424(5) Uani 1 1 d . . . . .
H13G H 0.450981 0.027246 0.450166 0.051 Uiso 1 1 calc R U . . .
H13H H 0.412679 -0.008747 0.400523 0.051 Uiso 1 1 calc R U . . .
C105 C 0.51987(11) 0.44618(11) 0.57859(11) 0.0398(5) Uani 1 1 d . . . . .
H10C H 0.518892 0.489108 0.596861 0.048 Uiso 1 1 calc R U . . .
H10D H 0.550496 0.454120 0.541025 0.048 Uiso 1 1 calc R U . . .
C120 C 0.45400(13) 0.41782(12) 0.76612(12) 0.0493(6) Uani 1 1 d . . . . .
H120 H 0.437650 0.431549 0.726203 0.059 Uiso 1 1 calc R U . . .
C87 C 0.12336(13) 0.40263(12) 0.37607(12) 0.0495(6) Uani 1 1 d . . . . .
H87A H 0.140853 0.451034 0.363740 0.059 Uiso 1 1 calc R U . . .
H87B H 0.071963 0.404213 0.386304 0.059 Uiso 1 1 calc R U . . .
C104 C 0.44556(10) 0.42508(11) 0.56547(10) 0.0359(4) Uani 1 1 d . . . . .
H10E H 0.414311 0.466450 0.557535 0.043 Uiso 1 1 calc R U . . .
H10F H 0.446415 0.401168 0.529738 0.043 Uiso 1 1 calc R U . . .
C31 C 0.03453(11) 0.17967(11) 0.41671(12) 0.0473(6) Uani 1 1 d . . . . .
H31 H -0.008511 0.203507 0.422936 0.057 Uiso 1 1 calc R U . . .
C96 C 0.41689(11) 0.65227(10) 0.53545(11) 0.0415(5) Uani 1 1 d . . . . .
H96 H 0.427182 0.681094 0.497318 0.050 Uiso 1 1 calc R U . . .
C10 C 0.23732(12) -0.00436(12) 0.63764(11) 0.0446(5) Uani 1 1 d . . . . .
H10 H 0.234047 -0.000593 0.679497 0.054 Uiso 1 1 calc R U . . .
C51 C 0.21190(13) -0.06715(13) 0.10014(11) 0.0482(5) Uani 1 1 d . U . . .
C72 C 0.30537(10) 0.47104(11) 0.44624(10) 0.0369(4) Uani 1 1 d . . . . .
H72 H 0.338790 0.436290 0.461319 0.044 Uiso 1 1 calc R U . . .
C125 C 0.17786(12) 0.36572(11) 0.81274(11) 0.0437(5) Uani 1 1 d . . . . .
C90 C 0.21168(13) 0.32059(12) 0.40695(12) 0.0490(6) Uani 1 1 d . . . . .
H90A H 0.199015 0.271666 0.424002 0.059 Uiso 0.480(19) 1 calc R U P B 1
H90B H 0.259460 0.330118 0.420145 0.059 Uiso 0.480(19) 1 calc R U P B 1
H90C H 0.213570 0.276489 0.436469 0.059 Uiso 0.520(19) 1 calc R U P B 2
H90D H 0.259411 0.341939 0.402114 0.059 Uiso 0.520(19) 1 calc R U P B 2
C24 C 0.41387(11) 0.14504(11) 0.33190(11) 0.0432(5) Uani 1 1 d . . . . .
H24 H 0.449899 0.136706 0.303067 0.052 Uiso 1 1 calc R U . . .
C17 C 0.37787(13) -0.14647(13) 0.62271(12) 0.0512(6) Uani 1 1 d . . . . .
H17A H 0.359878 -0.102672 0.634743 0.061 Uiso 1 1 calc R U . . .
H17B H 0.429095 -0.141004 0.611890 0.061 Uiso 1 1 calc R U . . .
C47 C -0.01135(14) 0.02036(13) 0.12175(12) 0.0552(6) Uani 1 1 d . . . . .
H47 H -0.029715 0.020750 0.082757 0.066 Uiso 1 1 calc R U . . .
C48 C -0.03976(14) 0.06455(13) 0.15895(14) 0.0601(7) Uani 1 1 d . . . . .
H48 H -0.077050 0.095650 0.145417 0.072 Uiso 1 1 calc R U . . .
C43 C 0.15764(14) -0.26424(11) 0.28553(11) 0.0495(6) Uani 1 1 d . . . . .
H43 H 0.188517 -0.291666 0.312491 0.059 Uiso 1 1 calc R U . . .
C20 C 0.28927(13) -0.21652(11) 0.59380(12) 0.0502(5) Uani 1 1 d . U . . .
H20A H 0.302212 -0.259697 0.578043 0.060 Uiso 0.540(17) 1 calc R U P C 1
H20B H 0.241402 -0.201812 0.580307 0.060 Uiso 0.540(17) 1 calc R U P C 1
H20C H 0.287401 -0.249995 0.565148 0.060 Uiso 0.460(17) 1 calc R U P C 2
H20D H 0.241465 -0.196398 0.598365 0.060 Uiso 0.460(17) 1 calc R U P C 2
C94 C 0.44860(11) 0.60706(12) 0.63720(12) 0.0469(6) Uani 1 1 d . . . . .
H94 H 0.481193 0.603862 0.668801 0.056 Uiso 1 1 calc R U . . .
C25 C 0.42377(11) 0.19602(11) 0.36709(12) 0.0452(5) Uani 1 1 d . . . . .
H25 H 0.466034 0.222871 0.362459 0.054 Uiso 1 1 calc R U . . .
C106 C 0.54598(11) 0.38340(12) 0.62380(11) 0.0438(5) Uani 1 1 d . . . . .
H10G H 0.586407 0.360195 0.605809 0.053 Uiso 1 1 calc R U . . .
H10H H 0.560779 0.398126 0.661666 0.053 Uiso 1 1 calc R U . . .
C83 C 0.05143(11) 0.45936(11) 0.56820(11) 0.0437(5) Uani 1 1 d . . . . .
H83A H 0.048592 0.509603 0.550784 0.052 Uiso 1 1 calc R U . . .
H83B H 0.086456 0.453061 0.600422 0.052 Uiso 1 1 calc R U . . .
C46 C 0.04395(13) -0.02466(12) 0.14113(11) 0.0464(5) Uani 1 1 d . . . . .
H46 H 0.063387 -0.054267 0.114959 0.056 Uiso 1 1 calc R U . . .
C118 C 0.33765(12) 0.22230(11) 0.72615(10) 0.0419(5) Uani 1 1 d . . . . .
H118 H 0.301838 0.250831 0.706023 0.050 Uiso 1 1 calc R U . . .
C131 C 0.28214(13) 0.27913(13) 0.89971(11) 0.0496(6) Uani 1 1 d . . . . .
C16 C 0.47862(11) -0.13135(12) 0.47494(12) 0.0456(5) Uani 1 1 d . . . . .
H16A H 0.453185 -0.176046 0.476967 0.055 Uiso 1 1 calc R U . . .
H16B H 0.511763 -0.136225 0.508569 0.055 Uiso 1 1 calc R U . . .
C40 C 0.06727(14) -0.18415(12) 0.20807(11) 0.0500(6) Uani 1 1 d . . . . .
H40 H 0.035598 -0.157357 0.181446 0.060 Uiso 1 1 calc R U . . .
C85 C -0.01690(12) 0.35608(12) 0.58516(13) 0.0526(6) Uani 1 1 d . . . . .
H85A H 0.008586 0.327074 0.618267 0.063 Uiso 1 1 calc R U . . .
H85B H -0.064971 0.336749 0.583617 0.063 Uiso 1 1 calc R U . . .
C102 C 0.08549(12) 0.58295(11) 0.66660(12) 0.0489(6) Uani 1 1 d . . . . .
H102 H 0.049704 0.563929 0.695723 0.059 Uiso 1 1 calc R U . . .
C30 C 0.05037(11) 0.15838(11) 0.36149(12) 0.0470(6) Uani 1 1 d . . . . .
H30 H 0.017615 0.167090 0.329946 0.056 Uiso 1 1 calc R U . . .
C101 C 0.07517(11) 0.64749(11) 0.63030(13) 0.0511(6) Uani 1 1 d . . . . .
H101 H 0.032555 0.672838 0.634279 0.061 Uiso 1 1 calc R U . . .
C95 C 0.46400(11) 0.64900(11) 0.58188(12) 0.0460(6) Uani 1 1 d . . . . .
H95 H 0.506530 0.675430 0.575647 0.055 Uiso 1 1 calc R U . . .
C14 C 0.51953(12) -0.03245(12) 0.40549(12) 0.0493(6) Uani 1 1 d . . . . .
H14M H 0.558519 -0.015714 0.427515 0.059 Uiso 1 1 calc R U . . .
H14N H 0.524646 -0.011665 0.361884 0.059 Uiso 1 1 calc R U . . .
C35 C -0.04554(11) -0.07078(12) 0.37828(11) 0.0433(5) Uani 1 1 d . . . . .
H35A H -0.085149 -0.101164 0.396948 0.052 Uiso 1 1 calc R U . . .
H35B H -0.061317 -0.041901 0.340299 0.052 Uiso 1 1 calc R U . . .
C86 C 0.02344(12) 0.36017(12) 0.52477(12) 0.0465(5) Uani 1 1 d . . . . .
H86A H 0.050101 0.316485 0.523095 0.056 Uiso 1 1 calc R U . . .
H86B H -0.009348 0.368079 0.490842 0.056 Uiso 1 1 calc R U . . .
C62 C 0.35991(12) -0.03685(14) 0.23419(12) 0.0504(6) Uani 1 1 d . . . . .
H62 H 0.342959 -0.074290 0.264251 0.060 Uiso 1 1 calc R U . . .
C84 C -0.02011(12) 0.43227(13) 0.59369(13) 0.0518(6) Uani 1 1 d . . . . .
H84A H -0.058865 0.457571 0.570778 0.062 Uiso 1 1 calc R U . . .
H84B H -0.026662 0.436169 0.637172 0.062 Uiso 1 1 calc R U . . .
C15 C 0.51809(12) -0.11167(13) 0.41433(13) 0.0527(6) Uani 1 1 d . . . . .
H15G H 0.492747 -0.128034 0.381515 0.063 Uiso 1 1 calc R U . . .
H15H H 0.566618 -0.131261 0.415561 0.063 Uiso 1 1 calc R U . . .
C124 C 0.44994(14) 0.34039(14) 0.86158(12) 0.0534(6) Uani 1 1 d . . . . .
H124 H 0.430795 0.300813 0.887974 0.064 Uiso 1 1 calc R U . . .
C117 C 0.34764(14) 0.15529(12) 0.71394(12) 0.0509(6) Uani 1 1 d . . . . .
H117 H 0.318631 0.138623 0.685791 0.061 Uiso 1 1 calc R U . . .
C136 C 0.28066(15) 0.31433(15) 0.94986(12) 0.0592(7) Uani 1 1 d . . . . .
H136 H 0.267096 0.362061 0.943901 0.071 Uiso 1 1 calc R U . . .
C49 C -0.01323(13) 0.06302(13) 0.21624(13) 0.0553(6) Uani 1 1 d . . . . .
H49 H -0.032733 0.092866 0.242154 0.066 Uiso 1 1 calc R U . . .
C114 C 0.43204(14) 0.20534(12) 0.79530(11) 0.0507(6) Uani 1 1 d . . . . .
H114 H 0.461750 0.221862 0.823024 0.061 Uiso 1 1 calc R U . . .
C121 C 0.50678(16) 0.45609(15) 0.78610(15) 0.0661(8) Uani 1 1 d . . . . .
H121 H 0.525762 0.496058 0.760124 0.079 Uiso 1 1 calc R U . . .
C115 C 0.44177(16) 0.13766(13) 0.78282(13) 0.0615(7) Uani 1 1 d . . . . .
H115 H 0.477756 0.108803 0.802320 0.074 Uiso 1 1 calc R U . . .
C41 C 0.06013(16) -0.25620(13) 0.22070(13) 0.0609(7) Uani 1 1 d . . . . .
H41 H 0.023499 -0.277943 0.202861 0.073 Uiso 1 1 calc R U . . .
C63 C 0.36022(15) -0.21675(15) 0.22839(13) 0.0625(6) Uani 1 1 d . U . . .
H63A H 0.319441 -0.200953 0.251825 0.075 Uiso 1 1 calc R U . . .
H63B H 0.404443 -0.199542 0.242917 0.075 Uiso 1 1 calc R U . . .
C130 C 0.13842(14) 0.36432(15) 0.76091(13) 0.0587(7) Uani 1 1 d . . . . .
H130 H 0.158356 0.341393 0.729891 0.070 Uiso 1 1 calc R U . . .
C56 C 0.19932(14) -0.13370(16) 0.08514(12) 0.0590(6) Uani 1 1 d . U . . .
H56 H 0.201448 -0.172385 0.117357 0.071 Uiso 0.787(18) 1 calc R U P D 1
H56A H 0.202556 -0.177619 0.111100 0.071 Uiso 0.213(18) 1 calc R U P D 2
C58 C 0.34745(15) 0.04147(15) 0.14290(14) 0.0619(7) Uani 1 1 d . . . . .
H58 H 0.322015 0.059892 0.107934 0.074 Uiso 1 1 calc R U . . .
C116 C 0.39953(16) 0.11244(13) 0.74241(13) 0.0597(7) Uani 1 1 d . . . . .
H116 H 0.406001 0.066386 0.734284 0.072 Uiso 1 1 calc R U . . .
C140 C 0.13966(17) 0.18523(15) 0.76281(12) 0.0522(7) Uani 0.847(6) 1 d D U P A
1
H14A H 0.182606 0.209554 0.743173 0.063 Uiso 0.847(6) 1 calc R U P A 1
H14B H 0.097432 0.208479 0.743722 0.063 Uiso 0.847(6) 1 calc R U P A 1
C42 C 0.10556(16) -0.29659(12) 0.25881(12) 0.0593(7) Uani 1 1 d . . . . .
H42 H 0.101103 -0.345961 0.266592 0.071 Uiso 1 1 calc R U . . .
C145 C 0.17604(17) 0.14098(13) 0.16038(12) 0.0604(7) Uani 1 1 d . . . . .
H14O H 0.127398 0.121743 0.165586 0.073 Uiso 0.279(16) 1 calc R U P E 1
H14P H 0.201676 0.122485 0.126984 0.073 Uiso 0.279(16) 1 calc R U P E 1
H14Q H 0.141735 0.103437 0.157998 0.073 Uiso 0.721(16) 1 calc R U P E 2
H14R H 0.209681 0.145180 0.124778 0.073 Uiso 0.721(16) 1 calc R U P E 2
C64 C 0.36114(19) -0.29522(17) 0.23504(17) 0.0812(8) Uani 1 1 d . U . . .
H64A H 0.410302 -0.313003 0.233566 0.097 Uiso 1 1 calc R U . . .
H64B H 0.337214 -0.317013 0.273833 0.097 Uiso 1 1 calc R U . . .
C52 C 0.2049(5) -0.0143(4) 0.0508(3) 0.0630(17) Uani 0.787(18) 1 d . U P D 1
H52 H 0.211469 0.032512 0.056486 0.076 Uiso 0.787(18) 1 calc R U P D 1
C123 C 0.50320(16) 0.37870(17) 0.88132(15) 0.0686(8) Uani 1 1 d . . . . .
H123 H 0.519981 0.365078 0.921103 0.082 Uiso 1 1 calc R U . . .
C132 C 0.29918(16) 0.20751(15) 0.91343(14) 0.0686(8) Uani 1 1 d . . . . .
H132 H 0.300168 0.180875 0.881518 0.082 Uiso 1 1 calc R U . . .
C88 C 0.13696(17) 0.36206(19) 0.32616(14) 0.0760(9) Uani 1 1 d . . . . .
H88A H 0.136504 0.392549 0.285870 0.091 Uiso 0.480(19) 1 calc R U P B 1
H88B H 0.101582 0.324457 0.327780 0.091 Uiso 0.480(19) 1 calc R U P B 1
H88C H 0.092401 0.341237 0.315836 0.091 Uiso 0.520(19) 1 calc R U P B 2
H88D H 0.156630 0.392770 0.289386 0.091 Uiso 0.520(19) 1 calc R U P B 2
C122 C 0.53215(17) 0.43640(17) 0.84391(16) 0.0738(9) Uani 1 1 d . . . . .
H122 H 0.568883 0.462206 0.857553 0.089 Uiso 1 1 calc R U . . .
C148 C 0.2400(2) 0.19118(13) 0.22655(15) 0.0735(9) Uani 1 1 d . . . . .
H14S H 0.225756 0.196533 0.268651 0.088 Uiso 0.279(16) 1 calc R U P E 1
H14T H 0.292373 0.189202 0.223881 0.088 Uiso 0.279(16) 1 calc R U P E 1
H14U H 0.284906 0.203769 0.202950 0.088 Uiso 0.721(16) 1 calc R U P E 2
H14V H 0.247607 0.190122 0.270268 0.088 Uiso 0.721(16) 1 calc R U P E 2
C59 C 0.41326(18) 0.07070(19) 0.15096(18) 0.0824(10) Uani 1 1 d . . . . .
H59 H 0.430985 0.108655 0.121819 0.099 Uiso 1 1 calc R U . . .
C18 C 0.36544(19) -0.20658(19) 0.67341(15) 0.0801(9) Uani 1 1 d . U . . .
H18A H 0.367817 -0.191889 0.713564 0.096 Uiso 0.540(17) 1 calc R U P C 1
H18B H 0.400059 -0.244529 0.670857 0.096 Uiso 0.540(17) 1 calc R U P C 1
H18C H 0.410125 -0.232370 0.682666 0.096 Uiso 0.460(17) 1 calc R U P C 2
H18D H 0.347227 -0.189824 0.710542 0.096 Uiso 0.460(17) 1 calc R U P C 2
C108 C 0.26266(19) 0.58804(14) 0.77313(15) 0.0765(8) Uani 1 1 d D U . . .
H10I H 0.233188 0.597821 0.737039 0.092 Uiso 0.43(3) 1 calc R U P F 1
H10J H 0.303302 0.620631 0.767482 0.092 Uiso 0.43(3) 1 calc R U P F 1
H10K H 0.215809 0.593085 0.793461 0.092 Uiso 0.57(3) 1 calc R U P F 2
H10L H 0.259870 0.606226 0.729119 0.092 Uiso 0.57(3) 1 calc R U P F 2
C111 C 0.31197(17) 0.50481(14) 0.84362(13) 0.0669(7) Uani 1 1 d D U . . .
H11A H 0.361004 0.522247 0.843952 0.080 Uiso 0.43(3) 1 calc R U P F 1
H11B H 0.310735 0.454467 0.861042 0.080 Uiso 0.43(3) 1 calc R U P F 1
H11C H 0.341486 0.462117 0.850200 0.080 Uiso 0.57(3) 1 calc R U P F 2
H11D H 0.272612 0.500011 0.874705 0.080 Uiso 0.57(3) 1 calc R U P F 2
C128 C 0.04119(16) 0.42603(19) 0.79369(19) 0.0816(10) Uani 1 1 d . . . . .
H128 H -0.005151 0.444703 0.788207 0.098 Uiso 1 1 calc R U . . .
C61 C 0.42563(14) -0.00743(19) 0.24174(16) 0.0701(9) Uani 1 1 d . . . . .
H61 H 0.451716 -0.024866 0.276563 0.084 Uiso 1 1 calc R U . . .
C133 C 0.31463(18) 0.1741(2) 0.97187(18) 0.0854(11) Uani 1 1 d . . . . .
H133 H 0.324810 0.125562 0.979427 0.102 Uiso 1 1 calc R U . . .
C134 C 0.31499(18) 0.2124(2) 1.01867(18) 0.0887(12) Uani 1 1 d . . . . .
H134 H 0.326804 0.190452 1.058309 0.106 Uiso 1 1 calc R U . . .
C139 C 0.1415(2) 0.10920(18) 0.75658(19) 0.0689(10) Uani 0.852(8) 1 d D U P A 1
H13A H 0.168271 0.102115 0.719098 0.083 Uiso 0.852(8) 1 calc R U P A 1
H13B H 0.093057 0.090195 0.756282 0.083 Uiso 0.852(8) 1 calc R U P A 1
C129 C 0.07170(16) 0.39471(19) 0.75256(16) 0.0757(9) Uani 1 1 d . . . . .
H129 H 0.048137 0.392503 0.716205 0.091 Uiso 1 1 calc R U . . .
C135 C 0.29833(18) 0.28187(19) 1.00787(14) 0.0763(9) Uani 1 1 d . . . . .
H135 H 0.298793 0.308090 1.040024 0.092 Uiso 1 1 calc R U . . .
C60 C 0.45227(16) 0.0454(2) 0.20005(19) 0.0807(11) Uani 1 1 d . . . . .
H60 H 0.497309 0.064737 0.204742 0.097 Uiso 1 1 calc R U . . .
C55 C 0.1845(3) -0.1482(5) 0.0294(3) 0.0650(13) Uani 0.787(18) 1 d . U P D 1
H55 H 0.178626 -0.194835 0.023008 0.078 Uiso 0.787(18) 1 calc R U P D 1
C126 C 0.14292(17) 0.40174(19) 0.85432(16) 0.0763(9) Uani 1 1 d . . . . .
H126 H 0.165614 0.405875 0.890678 0.092 Uiso 1 1 calc R U . . .
C89 C 0.2107(6) 0.3322(8) 0.3394(4) 0.063(3) Uani 0.480(19) 1 d . U P B 1
H89A H 0.217719 0.287906 0.323790 0.075 Uiso 0.480(19) 1 calc R U P B 1
H89B H 0.247962 0.365725 0.320940 0.075 Uiso 0.480(19) 1 calc R U P B 1
C19 C 0.2905(5) -0.2289(6) 0.6620(3) 0.0688(18) Uani 0.540(17) 1 d . U P C 1
H19A H 0.282228 -0.278714 0.679243 0.083 Uiso 0.540(17) 1 calc R U P C 1
H19B H 0.254423 -0.200170 0.679673 0.083 Uiso 0.540(17) 1 calc R U P C 1
C53 C 0.1885(4) -0.0263(5) -0.0071(3) 0.0762(17) Uani 0.787(18) 1 d . U P D 1
H53 H 0.184558 0.012079 -0.039329 0.091 Uiso 0.787(18) 1 calc R U P D 1
C66 C 0.3495(3) -0.2501(2) 0.13278(18) 0.1034(12) Uani 1 1 d . U . . .
H66A H 0.396529 -0.261711 0.115905 0.124 Uiso 1 1 calc R U . . .
H66B H 0.316111 -0.240753 0.099374 0.124 Uiso 1 1 calc R U . . .
C127 C 0.07613(19) 0.4319(2) 0.8448(2) 0.0976(12) Uani 1 1 d . . . . .
H127 H 0.054916 0.456672 0.874027 0.117 Uiso 1 1 calc R U . . .
C144 C 0.1259(5) 0.2024(7) 0.9962(3) 0.072(2) Uani 0.57(3) 1 d D U P G 1
H14C H 0.166776 0.171745 0.990329 0.087 Uiso 0.57(3) 1 calc R U P G 1
H14D H 0.140487 0.236570 1.021442 0.087 Uiso 0.57(3) 1 calc R U P G 1
Li2 Li 0.17249(17) -0.05759(16) 0.34413(16) 0.0332(7) Uani 1 1 d . . . . .
C54 C 0.1783(3) -0.0917(6) -0.0176(3) 0.0744(18) Uani 0.787(18) 1 d . U P D 1
H54 H 0.166857 -0.099219 -0.056981 0.089 Uiso 0.787(18) 1 calc R U P D 1
Li5 Li 0.17081(17) 0.40636(17) 0.49965(17) 0.0375(8) Uani 1 1 d . . . . .
C65 C 0.3223(2) -0.3094(2) 0.1827(2) 0.1039(11) Uani 1 1 d . U . . .
H65A H 0.270411 -0.306470 0.190073 0.125 Uiso 1 1 calc R U . . .
H65B H 0.334476 -0.355818 0.172588 0.125 Uiso 1 1 calc R U . . .
C146 C 0.1755(12) 0.2205(8) 0.1491(8) 0.072(4) Uani 0.279(16) 1 d . U P E 1
H14W H 0.191789 0.237656 0.106480 0.086 Uiso 0.279(16) 1 calc R U P E 1
H14X H 0.126275 0.236880 0.154251 0.086 Uiso 0.279(16) 1 calc R U P E 1
C138 C 0.1804(3) 0.0750(3) 0.8149(3) 0.0794(14) Uani 0.667(13) 1 d D U P A 1
H13C H 0.169922 0.024538 0.826014 0.095 Uiso 0.667(13) 1 calc R U P A 1
H13D H 0.232232 0.082102 0.810062 0.095 Uiso 0.667(13) 1 calc R U P A 1
C147 C 0.2185(12) 0.2494(7) 0.1879(7) 0.069(4) Uani 0.279(16) 1 d . U P E 1
H14Y H 0.259249 0.274686 0.165320 0.083 Uiso 0.279(16) 1 calc R U P E 1
H H 0.191264 0.281473 0.210145 0.083 Uiso 0.279(16) 1 calc R U P E 1
Li3 Li 0.23194(19) 0.03490(17) 0.25961(17) 0.0385(8) Uani 1 1 d . . . . .
Li7 Li 0.2672(2) 0.44436(17) 0.73896(17) 0.0404(8) Uani 1 1 d . . . . .
Li6 Li 0.32775(17) 0.38333(17) 0.65623(16) 0.0347(7) Uani 1 1 d . . . . .
Li1 Li 0.33000(17) -0.09588(17) 0.49940(17) 0.0356(7) Uani 1 1 d . . . . .
C137 C 0.1472(3) 0.11602(18) 0.86022(19) 0.0755(12) Uani 0.739(7) 1 d D U P A 1
H13E H 0.101258 0.095140 0.876671 0.091 Uiso 0.739(7) 1 calc R U P A 1
H13F H 0.178726 0.116556 0.894390 0.091 Uiso 0.739(7) 1 calc R U P A 1
C70 C 0.3762(3) -0.0976(5) -0.0039(2) 0.094(2) Uani 0.586(3) 1 d D U P H 1
H70A H 0.332523 -0.125749 -0.001769 0.113 Uiso 0.586(3) 1 calc R U P H 1
H70B H 0.367170 -0.051440 -0.028845 0.113 Uiso 0.586(3) 1 calc R U P H 1
C141 C 0.0378(6) 0.2023(8) 0.9306(4) 0.084(3) Uani 0.392(19) 1 d D U P G 1
H14E H -0.000821 0.236937 0.922480 0.100 Uiso 0.392(19) 1 calc R U P G 1
H14F H 0.043682 0.178446 0.894932 0.100 Uiso 0.392(19) 1 calc R U P G 1
C143 C 0.0672(2) 0.1615(3) 1.0257(2) 0.1001(16) Uani 0.841(6) 1 d D U P G 1
H14G H 0.084551 0.115679 1.046091 0.120 Uiso 0.841(6) 1 calc R U P G 1
H14H H 0.044426 0.185678 1.056967 0.120 Uiso 0.841(6) 1 calc R U P G 1
Li8 Li 0.1695(3) 0.2574(2) 0.8712(2) 0.0660(13) Uani 1 1 d . . . . .
C67A C 0.4598(4) -0.1274(6) 0.0650(5) 0.100(3) Uani 0.394(3) 1 d D U P H 2
H67A H 0.496640 -0.097591 0.077742 0.120 Uiso 0.394(3) 1 calc R U P H 2
H67B H 0.452873 -0.168624 0.097446 0.120 Uiso 0.394(3) 1 calc R U P H 2
C142 C 0.0182(4) 0.1518(6) 0.9834(3) 0.099(2) Uani 0.549(12) 1 d D U P G 1
H14I H -0.030569 0.160369 0.998509 0.119 Uiso 0.549(12) 1 calc R U P G 1
H14J H 0.021000 0.103823 0.974259 0.119 Uiso 0.549(12) 1 calc R U P G 1
Li4 Li 0.3261(3) -0.0998(3) 0.1254(2) 0.0597(11) Uani 1 1 d . . . . .
C110 C 0.2594(3) 0.5468(3) 0.8787(3) 0.0866(16) Uani 0.566(6) 1 d D U P I 1
H11E H 0.227007 0.514709 0.905998 0.104 Uiso 0.566(6) 1 calc R U P I 1
H11F H 0.285534 0.574754 0.903640 0.104 Uiso 0.566(6) 1 calc R U P I 1
C69 C 0.4325(4) -0.1314(6) -0.0319(5) 0.124(3) Uani 0.540(3) 1 d D U P H 1
H69A H 0.434344 -0.119303 -0.076765 0.149 Uiso 0.540(3) 1 calc R U P H 1
H69B H 0.432433 -0.182720 -0.018887 0.149 Uiso 0.540(3) 1 calc R U P H 1
C68A C 0.4832(7) -0.1497(7) 0.0099(4) 0.156(4) Uani 0.517(3) 1 d D U P H 2
H68A H 0.464027 -0.195815 0.005834 0.187 Uiso 0.517(3) 1 calc R U P H 2
H68B H 0.535329 -0.148995 0.003614 0.187 Uiso 0.517(3) 1 calc R U P H 2
C109 C 0.2186(4) 0.5935(4) 0.8321(3) 0.115(2) Uani 0.513(6) 1 d D U P I 1
H10M H 0.217063 0.641980 0.840144 0.138 Uiso 0.513(6) 1 calc R U P I 1
H10N H 0.169608 0.576384 0.830440 0.138 Uiso 0.513(6) 1 calc R U P I 1
C70A C 0.3789(5) -0.0528(5) -0.0039(2) 0.106(3) Uani 0.505(3) 1 d D U P H 2
H70C H 0.333278 -0.068428 -0.017145 0.127 Uiso 0.505(3) 1 calc R U P H 2
H70D H 0.377431 -0.001574 -0.005885 0.127 Uiso 0.505(3) 1 calc R U P H 2
C69A C 0.4367(6) -0.0725(8) -0.0405(5) 0.126(4) Uani 0.363(3) 1 d D U P H 2
H69C H 0.469861 -0.032966 -0.052823 0.151 Uiso 0.363(3) 1 calc R U P H 2
H69D H 0.419357 -0.087193 -0.077583 0.151 Uiso 0.363(3) 1 calc R U P H 2
C68 C 0.5049(4) -0.0848(7) 0.0057(4) 0.122(3) Uani 0.482(3) 1 d D U P H 1
H68C H 0.550271 -0.110797 0.008021 0.147 Uiso 0.482(3) 1 calc R U P H 1
H68D H 0.513048 -0.036247 -0.015235 0.147 Uiso 0.482(3) 1 calc R U P H 1
C67 C 0.4701(2) -0.0878(5) 0.0639(3) 0.103(2) Uani 0.614(3) 1 d D U P H 1
H67C H 0.483575 -0.046842 0.081832 0.123 Uiso 0.614(3) 1 calc R U P H 1
H67D H 0.484685 -0.130489 0.091483 0.123 Uiso 0.614(3) 1 calc R U P H 1
C149 C 0.3213(4) 0.6258(3) 0.8018(4) 0.098(2) Uani 0.487(6) 1 d D U P I 2
H14K H 0.355699 0.648310 0.769933 0.118 Uiso 0.487(6) 1 calc R U P I 2
H14L H 0.300234 0.662074 0.823200 0.118 Uiso 0.487(6) 1 calc R U P I 2
C150 C 0.3569(4) 0.5708(3) 0.8456(4) 0.095(2) Uani 0.434(6) 1 d D U P I 2
H15A H 0.355594 0.582731 0.886921 0.114 Uiso 0.434(6) 1 calc R U P I 2
H15B H 0.406751 0.564214 0.832269 0.114 Uiso 0.434(6) 1 calc R U P I 2
O16A O 0.1694(7) 0.1730(4) 0.8348(5) 0.099(3) Uani 0.368(11) 1 d D U P A 2
C152 C 0.2097(10) 0.1094(8) 0.8356(8) 0.125(4) Uani 0.261(7) 1 d D U P A 2
H15C H 0.203194 0.077450 0.874956 0.149 Uiso 0.261(7) 1 calc R U P A 2
H15D H 0.260801 0.119037 0.826871 0.149 Uiso 0.261(7) 1 calc R U P A 2
C1E C 0.0942(7) 0.1601(15) 0.8338(11) 0.100(4) Uani 0.153(6) 1 d D U P A 2
H1EB H 0.065723 0.203195 0.824524 0.121 Uiso 0.153(6) 1 calc R U P A 2
H1EA H 0.075085 0.129763 0.870999 0.121 Uiso 0.153(6) 1 calc R U P A 2
C1F C 0.1052(13) 0.1225(15) 0.7804(13) 0.125(5) Uani 0.148(8) 1 d D U P A 2
H1FA H 0.105963 0.156829 0.742157 0.150 Uiso 0.148(8) 1 calc R U P A 2
H1FB H 0.065326 0.090034 0.779616 0.150 Uiso 0.148(8) 1 calc R U P A 2
C1G C 0.1766(9) 0.0807(10) 0.7848(10) 0.125(4) Uani 0.333(13) 1 d D U P A 2
H1GA H 0.168400 0.029786 0.795522 0.151 Uiso 0.333(13) 1 calc R U P A 2
H1GB H 0.205741 0.090855 0.746455 0.151 Uiso 0.333(13) 1 calc R U P A 2
C153 C 0.1783(5) 0.2430(3) 0.2034(3) 0.078(2) Uani 0.721(16) 1 d . U P E 2
H15I H 0.147136 0.251998 0.238026 0.094 Uiso 0.721(16) 1 calc R U P E 2
H15J H 0.197788 0.287995 0.181887 0.094 Uiso 0.721(16) 1 calc R U P E 2
C1H C 0.1387(5) 0.2082(4) 0.1620(3) 0.081(2) Uani 0.721(16) 1 d . U P E 2
H1HA H 0.138802 0.236972 0.120862 0.098 Uiso 0.721(16) 1 calc R U P E 2
H1HB H 0.088985 0.199923 0.177197 0.098 Uiso 0.721(16) 1 calc R U P E 2
C19A C 0.3136(5) -0.2515(4) 0.6531(4) 0.0553(15) Uani 0.460(17) 1 d . U P C 2
H19C H 0.273067 -0.259743 0.682958 0.066 Uiso 0.460(17) 1 calc R U P C 2
H19D H 0.335301 -0.297076 0.649202 0.066 Uiso 0.460(17) 1 calc R U P C 2
C89A C 0.1877(6) 0.3073(4) 0.3478(4) 0.052(2) Uani 0.520(19) 1 d . U P B 2
H89C H 0.228501 0.308498 0.318345 0.062 Uiso 0.520(19) 1 calc R U P B 2
H89D H 0.165029 0.260884 0.352716 0.062 Uiso 0.520(19) 1 calc R U P B 2
C151 C 0.1122(6) 0.2275(8) 1.00295(17) 0.0687(19) Uani 0.43(3) 1 d D U P G 2
H15E H 0.129839 0.179888 1.017863 0.082 Uiso 0.43(3) 1 calc R U P G 2
H15F H 0.145967 0.261864 1.013452 0.082 Uiso 0.43(3) 1 calc R U P G 2
C1A C 0.0425(7) 0.2375(12) 1.0283(9) 0.094(3) Uani 0.159(6) 1 d D U P G 2
H1AA H 0.038905 0.218399 1.072351 0.113 Uiso 0.159(6) 1 calc R U P G 2
H1AB H 0.029158 0.287477 1.021853 0.113 Uiso 0.159(6) 1 calc R U P G 2
C1B C 0.0011(5) 0.2000(8) 0.9955(4) 0.106(3) Uani 0.451(12) 1 d D U P G 2
H1BA H -0.050307 0.205919 1.003472 0.128 Uiso 0.451(12) 1 calc R U P G 2
H1BB H 0.013634 0.149914 1.000905 0.128 Uiso 0.451(12) 1 calc R U P G 2
C1C C 0.02630(19) 0.2387(8) 0.9379(3) 0.100(2) Uani 0.608(19) 1 d D U P G 2
H1CA H 0.008306 0.287161 0.932625 0.120 Uiso 0.608(19) 1 calc R U P G 2
H1CB H 0.009859 0.216589 0.904241 0.120 Uiso 0.608(19) 1 calc R U P G 2
C52A C 0.2200(15) -0.0012(11) 0.0531(11) 0.046(3) Uani 0.213(18) 1 d . U P D 2
H52A H 0.240288 0.039222 0.063910 0.056 Uiso 0.213(18) 1 calc R U P D 2
C53A C 0.1990(12) 0.0004(11) -0.0027(8) 0.055(3) Uani 0.213(18) 1 d . U P D 2
H53A H 0.194934 0.044137 -0.028767 0.066 Uiso 0.213(18) 1 calc R U P D 2
C54A C 0.1831(12) -0.0592(14) -0.0242(9) 0.057(3) Uani 0.213(18) 1 d . U P D 2
H54A H 0.175849 -0.057060 -0.066298 0.069 Uiso 0.213(18) 1 calc R U P D 2
C55A C 0.1777(12) -0.1191(14) 0.0128(11) 0.059(3) Uani 0.213(18) 1 d . U P D 2
H55A H 0.159943 -0.157451 -0.003200 0.071 Uiso 0.213(18) 1 calc R U P D 2


_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 O3 1.9250(13) . ?
Ni1 C1 1.9702(17) . ?
Ni1 C7 1.900(2) . ?
Ni1 C21 1.9156(17) . ?
Ni1 Li2 2.575(3) . ?
Ni1 Li1 2.590(3) . ?
Ni3 O11 1.9276(14) . ?
Ni3 C77 1.9703(17) . ?
Ni3 C91 1.9186(17) . ?
Ni3 C71 1.897(2) . ?
Ni3 Li5 2.599(3) . ?
Ni3 Li6 2.578(3) . ?
Ni2 O5 1.9254(14) . ?
Ni2 C38 1.913(2) . ?
Ni2 C57 1.962(2) . ?
Ni2 C51 1.893(2) . ?
Ni2 Li3 2.642(4) . ?
Ni2 Li4 2.538(4) . ?
Ni4 O13 1.9244(14) . ?
Ni4 C112 1.916(2) . ?
Ni4 C125 1.956(2) . ?
Ni4 C131 1.892(2) . ?
Ni4 Li7 2.652(4) . ?
Ni4 Li8 2.528(5) . ?
O3 C21 1.393(2) . ?
O3 Li2 1.970(3) . ?
O3 Li3 1.903(4) . ?
O11 C91 1.391(2) . ?
O11 Li7 1.896(4) . ?
O11 Li6 1.961(3) . ?
O13 C112 1.389(2) . ?
O13 Li7 1.903(4) . ?
O13 Li6 1.888(4) . ?
O4 C34 1.439(2) . ?
O4 C37 1.439(2) . ?
O4 Li2 1.933(3) . ?
O5 C38 1.389(2) . ?
O5 Li2 1.891(4) . ?
O5 Li3 1.922(4) . ?
O2 C17 1.442(3) . ?
O2 C20 1.441(3) . ?
O2 Li1 1.907(4) . ?
O1 C13 1.451(3) . ?
O1 C16 1.451(2) . ?
O1 Li1 1.936(4) . ?
O9 C83 1.456(3) . ?
O9 C86 1.455(2) . ?
O9 Li5 1.939(4) . ?
O12 C107 1.441(2) . ?
O12 C104 1.442(2) . ?
O12 Li6 1.928(3) . ?
O10 C87 1.440(3) . ?
O10 C90 1.441(2) . ?
O10 Li5 1.908(4) . ?
O6 C145 1.432(3) . ?
O6 C148 1.430(3) . ?
O6 Li3 1.914(4) . ?
O14 C108 1.421(3) . ?
O14 C111 1.430(3) . ?
O14 Li7 1.914(4) . ?
C1 C2 1.415(3) . ?
C1 C6 1.413(3) . ?
C1 Li2 2.572(4) . ?
C1 Li1 2.334(4) . ?
O7 C63 1.460(3) . ?
O7 C66 1.429(4) . ?
O7 Li4 1.922(5) . ?
C92 C91 1.502(2) . ?
C92 C97 1.393(3) . ?
C92 C93 1.401(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.417(3) . ?
C8 C9 1.386(3) . ?
C8 Li1 2.734(4) . ?
C7 C12 1.418(3) . ?
C7 Li1 2.258(4) . ?
C112 C119 1.494(3) . ?
C112 C113 1.486(3) . ?
C77 C78 1.419(3) . ?
C77 C82 1.409(3) . ?
C77 Li5 2.333(4) . ?
C77 Li6 2.591(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C2 Li1 2.719(4) . ?
C28 C21 1.499(2) . ?
C28 C33 1.398(3) . ?
C28 C29 1.399(3) . ?
C91 C98 1.491(2) . ?
C21 C22 1.493(2) . ?
C22 C27 1.402(3) . ?
C22 C23 1.399(3) . ?
O15 C144 1.448(3) . ?
O15 C141 1.450(3) . ?
O15 Li8 1.902(5) . ?
O15 C151 1.447(3) . ?
O15 C1C 1.448(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C4 C3 1.383(3) . ?
C38 C45 1.498(3) . ?
C38 C39 1.483(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C71 C76 1.413(3) . ?
C71 C72 1.422(3) . ?
C71 Li5 2.253(4) . ?
C97 H97 0.9500 . ?
C97 C96 1.398(3) . ?
C6 H6 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.375(3) . ?
C79 C78 1.391(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.380(3) . ?
C98 C103 1.399(3) . ?
C98 C99 1.400(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(3) . ?
C78 H78 0.9500 . ?
O16 C140 1.447(3) . ?
O16 C137 1.446(3) . ?
O16 Li8 1.947(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.384(3) . ?
C76 Li5 2.717(4) . ?
C82 H82 0.9500 . ?
C82 C81 1.403(3) . ?
C82 Li5 2.682(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.396(3) . ?
C45 C50 1.398(3) . ?
C45 C46 1.398(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.385(3) . ?
O8 C70 1.461(4) . ?
O8 C67A 1.462(4) . ?
O8 Li4 1.927(5) . ?
O8 C70A 1.461(4) . ?
O8 C67 1.462(4) . ?
C57 C62 1.400(3) . ?
C57 C58 1.398(3) . ?
C57 Li3 2.578(4) . ?
C57 Li4 2.302(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C119 C120 1.400(3) . ?
C119 C124 1.394(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(3) . ?
C74 H74 0.9500 . ?
C74 C73 1.390(3) . ?
C39 C44 1.408(3) . ?
C39 C40 1.406(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C113 C118 1.405(3) . ?
C113 C114 1.401(3) . ?
C100 H100 0.9500 . ?
C100 C99 1.388(3) . ?
C100 C101 1.376(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.520(3) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C106 1.530(3) . ?
C103 H103 0.9500 . ?
C103 C102 1.388(3) . ?
C99 H99 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.387(3) . ?
C81 H81 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.534(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(3) . ?
C73 H73 0.9500 . ?
C73 C72 1.384(3) . ?
C3 H3 0.9500 . ?
C13 H13G 0.9900 . ?
C13 H13H 0.9900 . ?
C13 C14 1.506(3) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C104 1.520(3) . ?
C105 C106 1.538(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.382(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.486(4) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.388(4) . ?
C96 H96 0.9500 . ?
C96 C95 1.388(3) . ?
C10 H10 0.9500 . ?
C51 C56 1.416(4) . ?
C51 C52 1.383(7) . ?
C51 Li4 2.310(5) . ?
C51 C52A 1.52(2) . ?
C72 H72 0.9500 . ?
C125 C130 1.407(4) . ?
C125 C126 1.398(4) . ?
C125 Li7 2.618(4) . ?
C125 Li8 2.284(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 H90C 0.9900 . ?
C90 H90D 0.9900 . ?
C90 C89 1.489(10) . ?
C90 C89A 1.479(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.495(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(4) . ?
C47 C46 1.393(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.382(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C19 1.503(8) . ?
C20 C19A 1.472(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.381(4) . ?
C25 H25 0.9500 . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.508(3) . ?
C46 H46 0.9500 . ?
C118 H118 0.9500 . ?
C118 C117 1.387(3) . ?
C131 C136 1.409(4) . ?
C131 C132 1.412(4) . ?
C131 Li8 2.310(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.510(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.512(4) . ?
C85 C84 1.527(3) . ?
C102 H102 0.9500 . ?
C102 C101 1.390(3) . ?
C30 H30 0.9500 . ?
C101 H101 0.9500 . ?
C95 H95 0.9500 . ?
C14 H14M 0.9900 . ?
C14 H14N 0.9900 . ?
C14 C15 1.520(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C62 H62 0.9500 . ?
C62 C61 1.400(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C15 H15G 0.9900 . ?
C15 H15H 0.9900 . ?
C124 H124 0.9500 . ?
C124 C123 1.387(4) . ?
C117 H117 0.9500 . ?
C117 C116 1.385(4) . ?
C136 H136 0.9500 . ?
C136 C135 1.394(4) . ?
C49 H49 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.401(3) . ?
C121 H121 0.9500 . ?
C121 C122 1.387(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.508(4) . ?
C130 H130 0.9500 . ?
C130 C129 1.394(4) . ?
C56 H56 0.9500 . ?
C56 H56A 0.9500 . ?
C56 C55 1.363(5) . ?
C56 C55A 1.66(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.403(4) . ?
C116 H116 0.9500 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C139 1.509(4) . ?
C42 H42 0.9500 . ?
C145 H14O 0.9900 . ?
C145 H14P 0.9900 . ?
C145 H14Q 0.9900 . ?
C145 H14R 0.9900 . ?
C145 C146 1.524(16) . ?
C145 C1H 1.487(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.473(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(8) . ?
C123 H123 0.9500 . ?
C123 C122 1.381(5) . ?
C132 H132 0.9500 . ?
C132 C133 1.397(4) . ?
C132 Li8 2.772(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C88 C89 1.527(9) . ?
C88 C89A 1.461(8) . ?
C122 H122 0.9500 . ?
C148 H14S 0.9900 . ?
C148 H14T 0.9900 . ?
C148 H14U 0.9900 . ?
C148 H14V 0.9900 . ?
C148 C147 1.371(14) . ?
C148 C153 1.580(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.366(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.529(8) . ?
C18 C19A 1.454(8) . ?
C108 H10I 0.9900 . ?
C108 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C108 C109 1.549(4) . ?
C108 C149 1.552(4) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C110 1.552(4) . ?
C111 C150 1.553(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.300(5) . ?
C128 C127 1.364(5) . ?
C61 H61 0.9500 . ?
C61 C60 1.349(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.384(5) . ?
C134 H134 0.9500 . ?
C134 C135 1.368(5) . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C139 C138 1.567(8) . ?
C129 H129 0.9500 . ?
C135 H135 0.9500 . ?
C60 H60 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.392(7) . ?
C126 H126 0.9500 . ?
C126 C127 1.397(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C54 1.351(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.536(6) . ?
C127 H127 0.9500 . ?
C144 H14C 0.9900 . ?
C144 H14D 0.9900 . ?
C144 C143 1.437(6) . ?
Li2 Li3 2.599(5) . ?
C54 H54 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C146 H14W 0.9900 . ?
C146 H14X 0.9900 . ?
C146 C147 1.40(2) . ?
C138 H13C 0.9900 . ?
C138 H13D 0.9900 . ?
C138 C137 1.507(5) . ?
C147 H14Y 0.9900 . ?
C147 H 0.9900 . ?
Li7 Li6 2.587(5) . ?
C137 H13E 0.9900 . ?
C137 H13F 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.425(5) . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C141 C142 1.438(6) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C143 C142 1.387(8) . ?
Li8 O16A 1.952(10) . ?
Li8 C1E 2.64(2) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67A C68A 1.426(5) . ?
C142 H14I 0.9900 . ?
C142 H14J 0.9900 . ?
C110 H11E 0.9900 . ?
C110 H11F 0.9900 . ?
C110 C109 1.496(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.944(10) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68A C69A 1.945(10) . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C69A 1.426(5) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C68 C67 1.426(5) . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?
C149 H14K 0.9900 . ?
C149 H14L 0.9900 . ?
C149 C150 1.497(8) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
O16A C152 1.446(4) . ?
O16A C1E 1.446(4) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C152 C1G 1.509(5) . ?
C1E H1EB 0.9900 . ?
C1E H1EA 0.9900 . ?
C1E C1F 1.508(5) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C1G 1.567(8) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C153 C1H 1.469(9) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 C1A 1.438(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.386(8) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.438(6) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.32(2) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.37(2) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.31(2) . ?
C55A H55A 0.9500 . ?

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
O3 Ni1 C1 105.93(7) . . ?
O3 Ni1 Li2 49.36(8) . . ?
O3 Ni1 Li1 148.37(9) . . ?
C1 Ni1 Li2 67.40(9) . . ?
C1 Ni1 Li1 59.75(9) . . ?
C7 Ni1 O3 148.08(6) . . ?
C7 Ni1 C1 105.37(8) . . ?
C7 Ni1 C21 106.26(8) . . ?
C7 Ni1 Li2 143.60(9) . . ?
C7 Ni1 Li1 57.97(9) . . ?
C21 Ni1 O3 42.54(7) . . ?
C21 Ni1 C1 148.34(8) . . ?
C21 Ni1 Li2 86.24(9) . . ?
C21 Ni1 Li1 143.07(9) . . ?
Li2 Ni1 Li1 127.15(10) . . ?
O11 Ni3 C77 106.72(7) . . ?
O11 Ni3 Li5 148.20(9) . . ?
O11 Ni3 Li6 49.02(8) . . ?
C77 Ni3 Li5 59.51(9) . . ?
C77 Ni3 Li6 67.93(9) . . ?
C91 Ni3 O11 42.39(7) . . ?
C91 Ni3 C77 148.99(8) . . ?
C91 Ni3 Li5 142.61(9) . . ?
C91 Ni3 Li6 86.05(9) . . ?
C71 Ni3 O11 148.14(6) . . ?
C71 Ni3 C77 104.62(8) . . ?
C71 Ni3 C91 106.38(8) . . ?
C71 Ni3 Li5 57.64(10) . . ?
C71 Ni3 Li6 144.73(9) . . ?
Li6 Ni3 Li5 127.43(11) . . ?
O5 Ni2 C57 105.65(8) . . ?
O5 Ni2 Li3 46.58(9) . . ?
O5 Ni2 Li4 145.14(11) . . ?
C38 Ni2 O5 42.44(7) . . ?
C38 Ni2 C57 148.09(9) . . ?
C38 Ni2 Li3 84.47(10) . . ?
C38 Ni2 Li4 143.47(13) . . ?
C57 Ni2 Li3 66.22(10) . . ?
C57 Ni2 Li4 59.93(13) . . ?
C51 Ni2 O5 146.56(9) . . ?
C51 Ni2 C38 104.32(10) . . ?
C51 Ni2 C57 107.48(10) . . ?
C51 Ni2 Li3 151.24(11) . . ?
C51 Ni2 Li4 60.78(13) . . ?
Li4 Ni2 Li3 125.43(14) . . ?
O13 Ni4 C125 105.33(8) . . ?
O13 Ni4 Li7 45.81(9) . . ?
O13 Ni4 Li8 144.30(12) . . ?
C112 Ni4 O13 42.41(7) . . ?
C112 Ni4 C125 147.73(9) . . ?
C112 Ni4 Li7 83.16(10) . . ?
C112 Ni4 Li8 143.82(14) . . ?
C125 Ni4 Li7 67.29(10) . . ?
C125 Ni4 Li8 59.61(14) . . ?
C131 Ni4 O13 146.88(9) . . ?
C131 Ni4 C112 104.59(10) . . ?
C131 Ni4 C125 107.58(10) . . ?
C131 Ni4 Li7 151.50(11) . . ?
C131 Ni4 Li8 61.03(14) . . ?
Li8 Ni4 Li7 126.15(15) . . ?
Ni1 O3 Li2 82.78(11) . . ?
C21 O3 Ni1 68.37(9) . . ?
C21 O3 Li2 134.31(15) . . ?
C21 O3 Li3 134.85(15) . . ?
Li3 O3 Ni1 153.44(12) . . ?
Li3 O3 Li2 84.31(15) . . ?
Ni3 O11 Li6 83.06(12) . . ?
C91 O11 Ni3 68.46(9) . . ?
C91 O11 Li7 134.62(15) . . ?
C91 O11 Li6 135.16(15) . . ?
Li7 O11 Ni3 153.10(13) . . ?
Li7 O11 Li6 84.21(15) . . ?
C112 O13 Ni4 68.48(11) . . ?
C112 O13 Li7 138.23(17) . . ?
C112 O13 Li6 129.25(16) . . ?
Li7 O13 Ni4 87.71(13) . . ?
Li6 O13 Ni4 154.81(13) . . ?
Li6 O13 Li7 86.04(16) . . ?
C34 O4 C37 104.55(14) . . ?
C34 O4 Li2 132.61(16) . . ?
C37 O4 Li2 122.82(15) . . ?
C38 O5 Ni2 68.30(10) . . ?
C38 O5 Li2 129.74(16) . . ?
C38 O5 Li3 139.15(16) . . ?
Li2 O5 Ni2 154.24(12) . . ?
Li2 O5 Li3 85.97(15) . . ?
Li3 O5 Ni2 86.72(12) . . ?
C17 O2 Li1 122.15(16) . . ?
C20 O2 C17 108.95(18) . . ?
C20 O2 Li1 123.52(16) . . ?
C13 O1 Li1 119.78(15) . . ?
C16 O1 C13 108.97(16) . . ?
C16 O1 Li1 119.63(16) . . ?
C83 O9 Li5 120.16(16) . . ?
C86 O9 C83 109.39(16) . . ?
C86 O9 Li5 119.03(15) . . ?
C107 O12 C104 104.31(14) . . ?
C107 O12 Li6 132.73(16) . . ?
C104 O12 Li6 122.94(15) . . ?
C87 O10 C90 108.76(17) . . ?
C87 O10 Li5 123.03(16) . . ?
C90 O10 Li5 122.85(16) . . ?
C145 O6 Li3 125.39(18) . . ?
C148 O6 C145 106.61(19) . . ?
C148 O6 Li3 127.55(19) . . ?
C108 O14 C111 106.1(2) . . ?
C108 O14 Li7 129.2(2) . . ?
C111 O14 Li7 123.01(18) . . ?
Ni1 C1 Li2 67.59(9) . . ?
Ni1 C1 Li1 73.43(10) . . ?
C2 C1 Ni1 120.55(13) . . ?
C2 C1 Li2 110.56(15) . . ?
C2 C1 Li1 89.51(14) . . ?
C6 C1 Ni1 126.05(14) . . ?
C6 C1 C2 113.36(16) . . ?
C6 C1 Li2 92.78(13) . . ?
C6 C1 Li1 109.94(16) . . ?
Li1 C1 Li2 141.02(13) . . ?
C63 O7 Li4 126.8(2) . . ?
C66 O7 C63 109.1(3) . . ?
C66 O7 Li4 121.4(2) . . ?
C97 C92 C91 122.15(17) . . ?
C97 C92 C93 118.10(18) . . ?
C93 C92 C91 119.75(18) . . ?
C7 C8 H8 118.5 . . ?
C7 C8 Li1 55.54(11) . . ?
C9 C8 H8 118.5 . . ?
C9 C8 C7 123.0(2) . . ?
C9 C8 Li1 121.89(16) . . ?
Li1 C8 H8 92.3 . . ?
Ni1 C7 Li1 76.52(11) . . ?
C8 C7 Ni1 125.19(15) . . ?
C8 C7 C12 114.11(18) . . ?
C8 C7 Li1 93.29(14) . . ?
C12 C7 Ni1 120.62(14) . . ?
C12 C7 Li1 104.43(15) . . ?
O13 C112 Ni4 69.12(11) . . ?
O13 C112 C119 114.91(17) . . ?
O13 C112 C113 114.60(18) . . ?
C119 C112 Ni4 116.47(15) . . ?
C113 C112 Ni4 111.72(15) . . ?
C113 C112 C119 119.71(18) . . ?
Ni3 C77 Li5 73.78(10) . . ?
Ni3 C77 Li6 67.26(9) . . ?
C78 C77 Ni3 125.93(14) . . ?
C78 C77 Li5 110.55(16) . . ?
C78 C77 Li6 93.33(13) . . ?
C82 C77 Ni3 120.77(13) . . ?
C82 C77 C78 113.29(16) . . ?
C82 C77 Li5 87.96(14) . . ?
C82 C77 Li6 110.94(15) . . ?
Li5 C77 Li6 141.03(13) . . ?
C1 C2 H2 118.2 . . ?
C1 C2 Li1 59.12(12) . . ?
C3 C2 C1 123.69(18) . . ?
C3 C2 H2 118.2 . . ?
C3 C2 Li1 122.03(16) . . ?
Li1 C2 H2 89.0 . . ?
C33 C28 C21 122.40(17) . . ?
C33 C28 C29 117.79(17) . . ?
C29 C28 C21 119.81(18) . . ?
O11 C91 Ni3 69.15(9) . . ?
O11 C91 C92 115.20(15) . . ?
O11 C91 C98 114.64(16) . . ?
C92 C91 Ni3 119.05(13) . . ?
C98 C91 Ni3 111.76(12) . . ?
C98 C91 C92 117.82(14) . . ?
O3 C21 Ni1 69.09(9) . . ?
O3 C21 C28 115.20(15) . . ?
O3 C21 C22 114.78(15) . . ?
C28 C21 Ni1 118.91(13) . . ?
C22 C21 Ni1 111.75(12) . . ?
C22 C21 C28 117.86(14) . . ?
C27 C22 C21 122.36(17) . . ?
C23 C22 C21 120.62(17) . . ?
C23 C22 C27 117.02(17) . . ?
C144 O15 C141 102.9(5) . . ?
C144 O15 Li8 119.6(5) . . ?
C141 O15 Li8 118.9(6) . . ?
C151 O15 Li8 131.3(5) . . ?
C151 O15 C1C 99.4(5) . . ?
C1C O15 Li8 128.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.76(17) . . ?
O5 C38 Ni2 69.26(10) . . ?
O5 C38 C45 114.76(16) . . ?
O5 C38 C39 115.10(16) . . ?
C45 C38 Ni2 116.68(14) . . ?
C39 C38 Ni2 111.58(14) . . ?
C39 C38 C45 119.38(17) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.22(18) . . ?
C6 C5 H5 119.9 . . ?
Ni3 C71 Li5 77.04(12) . . ?
C76 C71 Ni3 125.20(15) . . ?
C76 C71 C72 113.79(19) . . ?
C76 C71 Li5 92.80(14) . . ?
C72 C71 Ni3 120.89(14) . . ?
C72 C71 Li5 105.00(15) . . ?
C92 C97 H97 119.5 . . ?
C92 C97 C96 121.0(2) . . ?
C96 C97 H97 119.5 . . ?
C1 C6 H6 118.2 . . ?
C5 C6 C1 123.65(18) . . ?
C5 C6 H6 118.2 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C78 120.62(18) . . ?
C78 C79 H79 119.7 . . ?
C79 C80 H80 120.4 . . ?
C79 C80 C81 119.12(17) . . ?
C81 C80 H80 120.4 . . ?
C103 C98 C91 120.99(17) . . ?
C103 C98 C99 116.74(17) . . ?
C99 C98 C91 122.28(18) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 C7 123.09(19) . . ?
C11 C12 H12 118.5 . . ?
C77 C78 H78 118.3 . . ?
C79 C78 C77 123.36(18) . . ?
C79 C78 H78 118.3 . . ?
C140 O16 Li8 129.2(3) . . ?
C137 O16 C140 109.6(3) . . ?
C137 O16 Li8 112.7(3) . . ?
C71 C76 H76 118.5 . . ?
C71 C76 Li5 55.91(11) . . ?
C75 C76 C71 123.1(2) . . ?
C75 C76 H76 118.5 . . ?
C75 C76 Li5 121.16(16) . . ?
Li5 C76 H76 92.6 . . ?
C77 C82 H82 118.1 . . ?
C77 C82 Li5 60.36(12) . . ?
C81 C82 C77 123.83(18) . . ?
C81 C82 H82 118.1 . . ?
C81 C82 Li5 121.23(16) . . ?
Li5 C82 H82 88.5 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.54(19) . . ?
C26 C27 H27 119.2 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C50 C45 C38 120.13(19) . . ?
C50 C45 C46 118.0(2) . . ?
C46 C45 C38 121.8(2) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 C92 120.7(2) . . ?
C94 C93 H93 119.6 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C76 C75 H75 119.6 . . ?
C76 C75 C74 120.8(2) . . ?
C74 C75 H75 119.6 . . ?
C70 O8 Li4 123.8(3) . . ?
C70 O8 C67 111.1(4) . . ?
C67A O8 Li4 117.4(5) . . ?
C70A O8 C67A 117.1(5) . . ?
C70A O8 Li4 124.8(4) . . ?
C67 O8 Li4 123.3(3) . . ?
Ni2 C57 Li3 69.64(10) . . ?
Ni2 C57 Li4 72.56(14) . . ?
C62 C57 Ni2 121.35(18) . . ?
C62 C57 Li3 86.94(16) . . ?
C62 C57 Li4 105.43(19) . . ?
C58 C57 Ni2 124.32(19) . . ?
C58 C57 C62 114.0(2) . . ?
C58 C57 Li3 109.38(18) . . ?
C58 C57 Li4 99.1(2) . . ?
Li4 C57 Li3 141.13(18) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C120 C119 C112 120.1(2) . . ?
C124 C119 C112 122.3(2) . . ?
C124 C119 C120 117.7(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C75 C74 H74 120.7 . . ?
C75 C74 C73 118.7(2) . . ?
C73 C74 H74 120.7 . . ?
C44 C39 C38 120.01(18) . . ?
C40 C39 C38 122.99(19) . . ?
C40 C39 C44 116.98(19) . . ?
O4 C34 H34A 110.7 . . ?
O4 C34 H34B 110.7 . . ?
O4 C34 C35 105.25(16) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.32(19) . . ?
C24 C23 H23 119.3 . . ?
C118 C113 C112 120.49(19) . . ?
C114 C113 C112 122.5(2) . . ?
C114 C113 C118 117.0(2) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C101 C100 C99 121.1(2) . . ?
O4 C37 H37A 110.7 . . ?
O4 C37 H37B 110.7 . . ?
O4 C37 C36 104.99(17) . . ?
H37A C37 H37B 108.8 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
O12 C107 H10A 110.7 . . ?
O12 C107 H10B 110.7 . . ?
O12 C107 C106 105.36(16) . . ?
H10A C107 H10B 108.8 . . ?
C106 C107 H10A 110.7 . . ?
C106 C107 H10B 110.7 . . ?
C98 C103 H103 119.1 . . ?
C102 C103 C98 121.8(2) . . ?
C102 C103 H103 119.1 . . ?
C98 C99 H99 119.3 . . ?
C100 C99 C98 121.3(2) . . ?
C100 C99 H99 119.3 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.0(2) . . ?
C43 C44 H44 119.5 . . ?
C80 C81 C82 119.73(19) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C37 C36 C35 103.58(16) . . ?
H36A C36 H36B 109.0 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.1(2) . . ?
C49 C50 H50 119.4 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0(2) . . ?
C72 C73 H73 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.29(18) . . ?
C4 C3 H3 119.9 . . ?
O1 C13 H13G 110.4 . . ?
O1 C13 H13H 110.4 . . ?
O1 C13 C14 106.67(17) . . ?
H13G C13 H13H 108.6 . . ?
C14 C13 H13G 110.4 . . ?
C14 C13 H13H 110.4 . . ?
H10C C105 H10D 109.0 . . ?
C104 C105 H10C 111.0 . . ?
C104 C105 H10D 111.0 . . ?
C104 C105 C106 103.64(17) . . ?
C106 C105 H10C 111.0 . . ?
C106 C105 H10D 111.0 . . ?
C119 C120 H120 119.3 . . ?
C121 C120 C119 121.3(3) . . ?
C121 C120 H120 119.3 . . ?
O10 C87 H87A 110.4 . . ?
O10 C87 H87B 110.4 . . ?
O10 C87 C88 106.8(2) . . ?
H87A C87 H87B 108.6 . . ?
C88 C87 H87A 110.4 . . ?
C88 C87 H87B 110.4 . . ?
O12 C104 C105 104.92(16) . . ?
O12 C104 H10E 110.8 . . ?
O12 C104 H10F 110.8 . . ?
C105 C104 H10E 110.8 . . ?
C105 C104 H10F 110.8 . . ?
H10E C104 H10F 108.8 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.17(19) . . ?
C30 C31 H31 120.4 . . ?
C97 C96 H96 119.9 . . ?
C95 C96 C97 120.2(2) . . ?
C95 C96 H96 119.9 . . ?
C9 C10 C11 118.6(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
Ni2 C51 Li4 73.55(14) . . ?
C56 C51 Ni2 124.08(19) . . ?
C56 C51 Li4 90.4(2) . . ?
C56 C51 C52A 123.3(9) . . ?
C52 C51 Ni2 123.2(4) . . ?
C52 C51 C56 112.0(4) . . ?
C52 C51 Li4 116.6(4) . . ?
C52A C51 Ni2 112.6(8) . . ?
C52A C51 Li4 105.1(11) . . ?
C71 C72 H72 118.2 . . ?
C73 C72 C71 123.61(19) . . ?
C73 C72 H72 118.2 . . ?
Ni4 C125 Li7 69.13(10) . . ?
Ni4 C125 Li8 72.75(16) . . ?
C130 C125 Ni4 121.54(18) . . ?
C130 C125 Li7 85.73(17) . . ?
C130 C125 Li8 107.1(2) . . ?
C126 C125 Ni4 125.9(2) . . ?
C126 C125 C130 112.3(2) . . ?
C126 C125 Li7 112.8(2) . . ?
C126 C125 Li8 96.7(2) . . ?
Li8 C125 Li7 140.80(19) . . ?
O10 C90 H90A 110.3 . . ?
O10 C90 H90B 110.3 . . ?
O10 C90 H90C 110.5 . . ?
O10 C90 H90D 110.5 . . ?
O10 C90 C89 107.1(4) . . ?
O10 C90 C89A 106.2(4) . . ?
H90A C90 H90B 108.5 . . ?
H90C C90 H90D 108.7 . . ?
C89 C90 H90A 110.3 . . ?
C89 C90 H90B 110.3 . . ?
C89A C90 H90C 110.5 . . ?
C89A C90 H90D 110.5 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.5 . . ?
O2 C17 H17A 110.5 . . ?
O2 C17 H17B 110.5 . . ?
O2 C17 C18 106.3(2) . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.4(2) . . ?
C46 C47 H47 119.8 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(2) . . ?
C49 C48 H48 120.3 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
O2 C20 H20A 110.4 . . ?
O2 C20 H20B 110.4 . . ?
O2 C20 H20C 110.5 . . ?
O2 C20 H20D 110.5 . . ?
O2 C20 C19 106.7(3) . . ?
O2 C20 C19A 106.0(3) . . ?
H20A C20 H20B 108.6 . . ?
H20C C20 H20D 108.7 . . ?
C19 C20 H20A 110.4 . . ?
C19 C20 H20B 110.4 . . ?
C19A C20 H20C 110.5 . . ?
C19A C20 H20D 110.5 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.4(2) . . ?
C95 C94 H94 119.8 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.66(19) . . ?
C24 C25 H25 120.7 . . ?
C107 C106 C105 104.26(16) . . ?
C107 C106 H10G 110.9 . . ?
C107 C106 H10H 110.9 . . ?
C105 C106 H10G 110.9 . . ?
C105 C106 H10H 110.9 . . ?
H10G C106 H10H 108.9 . . ?
O9 C83 H83A 110.5 . . ?
O9 C83 H83B 110.5 . . ?
O9 C83 C84 106.06(18) . . ?
H83A C83 H83B 108.7 . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C113 C118 H118 119.2 . . ?
C117 C118 C113 121.6(2) . . ?
C117 C118 H118 119.2 . . ?
Ni4 C131 Li8 73.20(14) . . ?
C136 C131 Ni4 121.79(19) . . ?
C136 C131 C132 114.8(2) . . ?
C136 C131 Li8 111.8(2) . . ?
C132 C131 Ni4 123.0(2) . . ?
C132 C131 Li8 93.1(2) . . ?
O1 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
O1 C16 C15 105.63(18) . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(2) . . ?
C41 C40 H40 119.4 . . ?
H85A C85 H85B 109.1 . . ?
C86 C85 H85A 111.2 . . ?
C86 C85 H85B 111.2 . . ?
C86 C85 C84 102.7(2) . . ?
C84 C85 H85A 111.2 . . ?
C84 C85 H85B 111.2 . . ?
C103 C102 H102 119.9 . . ?
C103 C102 C101 120.3(2) . . ?
C101 C102 H102 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C100 C101 C102 118.79(19) . . ?
C100 C101 H101 120.6 . . ?
C102 C101 H101 120.6 . . ?
C96 C95 H95 120.2 . . ?
C94 C95 C96 119.5(2) . . ?
C94 C95 H95 120.2 . . ?
C13 C14 H14M 111.3 . . ?
C13 C14 H14N 111.3 . . ?
C13 C14 C15 102.28(18) . . ?
H14M C14 H14N 109.2 . . ?
C15 C14 H14M 111.3 . . ?
C15 C14 H14N 111.3 . . ?
C34 C35 C36 104.51(16) . . ?
C34 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
O9 C86 C85 105.40(18) . . ?
O9 C86 H86A 110.7 . . ?
O9 C86 H86B 110.7 . . ?
C85 C86 H86A 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
C57 C62 H62 118.4 . . ?
C61 C62 C57 123.2(3) . . ?
C61 C62 H62 118.4 . . ?
C83 C84 C85 102.31(18) . . ?
C83 C84 H84A 111.3 . . ?
C83 C84 H84B 111.3 . . ?
C85 C84 H84A 111.3 . . ?
C85 C84 H84B 111.3 . . ?
H84A C84 H84B 109.2 . . ?
C16 C15 C14 102.82(19) . . ?
C16 C15 H15G 111.2 . . ?
C16 C15 H15H 111.2 . . ?
C14 C15 H15G 111.2 . . ?
C14 C15 H15H 111.2 . . ?
H15G C15 H15H 109.1 . . ?
C119 C124 H124 119.6 . . ?
C123 C124 C119 120.8(3) . . ?
C123 C124 H124 119.6 . . ?
C118 C117 H117 119.7 . . ?
C116 C117 C118 120.6(2) . . ?
C116 C117 H117 119.7 . . ?
C131 C136 H136 118.7 . . ?
C135 C136 C131 122.6(3) . . ?
C135 C136 H136 118.7 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C113 C114 H114 119.5 . . ?
C115 C114 C113 121.1(2) . . ?
C115 C114 H114 119.5 . . ?
C120 C121 H121 119.8 . . ?
C120 C121 C122 120.3(3) . . ?
C122 C121 H121 119.8 . . ?
C114 C115 H115 119.7 . . ?
C116 C115 C114 120.7(2) . . ?
C116 C115 H115 119.7 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
O7 C63 H63A 110.7 . . ?
O7 C63 H63B 110.7 . . ?
O7 C63 C64 105.0(2) . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
C125 C130 H130 118.2 . . ?
C129 C130 C125 123.6(3) . . ?
C129 C130 H130 118.2 . . ?
C51 C56 H56 116.5 . . ?
C51 C56 H56A 127.1 . . ?
C51 C56 C55A 105.7(9) . . ?
C55 C56 C51 127.0(5) . . ?
C55 C56 H56 116.5 . . ?
C55A C56 H56A 127.1 . . ?
C57 C58 H58 118.8 . . ?
C57 C58 C59 122.3(3) . . ?
C59 C58 H58 118.8 . . ?
C117 C116 H116 120.5 . . ?
C115 C116 C117 119.0(2) . . ?
C115 C116 H116 120.5 . . ?
O16 C140 H14A 110.6 . . ?
O16 C140 H14B 110.6 . . ?
O16 C140 C139 105.6(3) . . ?
H14A C140 H14B 108.7 . . ?
C139 C140 H14A 110.6 . . ?
C139 C140 H14B 110.6 . . ?
C43 C42 H42 120.5 . . ?
C41 C42 C43 119.0(2) . . ?
C41 C42 H42 120.5 . . ?
O6 C145 H14O 111.5 . . ?
O6 C145 H14P 111.5 . . ?
O6 C145 H14Q 110.6 . . ?
O6 C145 H14R 110.6 . . ?
O6 C145 C146 101.2(7) . . ?
O6 C145 C1H 105.8(3) . . ?
H14O C145 H14P 109.3 . . ?
H14Q C145 H14R 108.7 . . ?
C146 C145 H14O 111.5 . . ?
C146 C145 H14P 111.5 . . ?
C1H C145 H14Q 110.6 . . ?
C1H C145 H14R 110.6 . . ?
C63 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
C65 C64 C63 104.0(3) . . ?
C65 C64 H64A 111.0 . . ?
C65 C64 H64B 111.0 . . ?
C51 C52 H52 118.4 . . ?
C51 C52 C53 123.2(5) . . ?
C53 C52 H52 118.4 . . ?
C124 C123 H123 119.6 . . ?
C122 C123 C124 120.9(3) . . ?
C122 C123 H123 119.6 . . ?
C131 C132 H132 118.6 . . ?
C131 C132 Li8 56.34(18) . . ?
C133 C132 C131 122.9(3) . . ?
C133 C132 H132 118.6 . . ?
C133 C132 Li8 128.1(2) . . ?
Li8 C132 H132 86.2 . . ?
C87 C88 H88A 111.3 . . ?
C87 C88 H88B 111.3 . . ?
C87 C88 H88C 110.3 . . ?
C87 C88 H88D 110.3 . . ?
C87 C88 C89 102.4(4) . . ?
H88A C88 H88B 109.2 . . ?
H88C C88 H88D 108.5 . . ?
C89 C88 H88A 111.3 . . ?
C89 C88 H88B 111.3 . . ?
C89A C88 C87 107.1(4) . . ?
C89A C88 H88C 110.3 . . ?
C89A C88 H88D 110.3 . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.0(3) . . ?
C123 C122 H122 120.5 . . ?
O6 C148 H14S 108.3 . . ?
O6 C148 H14T 108.3 . . ?
O6 C148 H14U 111.4 . . ?
O6 C148 H14V 111.4 . . ?
O6 C148 C153 101.6(4) . . ?
H14S C148 H14T 107.4 . . ?
H14U C148 H14V 109.3 . . ?
C147 C148 O6 115.8(6) . . ?
C147 C148 H14S 108.3 . . ?
C147 C148 H14T 108.3 . . ?
C153 C148 H14U 111.4 . . ?
C153 C148 H14V 111.4 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(3) . . ?
C60 C59 H59 119.5 . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C17 C18 H18C 110.4 . . ?
C17 C18 H18D 110.4 . . ?
C17 C18 C19 101.8(4) . . ?
H18A C18 H18B 109.3 . . ?
H18C C18 H18D 108.6 . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C19A C18 C17 106.8(3) . . ?
C19A C18 H18C 110.4 . . ?
C19A C18 H18D 110.4 . . ?
O14 C108 H10I 111.2 . . ?
O14 C108 H10J 111.2 . . ?
O14 C108 H10K 111.2 . . ?
O14 C108 H10L 111.2 . . ?
O14 C108 C109 102.7(3) . . ?
O14 C108 C149 102.6(3) . . ?
H10I C108 H10J 109.1 . . ?
H10K C108 H10L 109.2 . . ?
C109 C108 H10I 111.2 . . ?
C109 C108 H10J 111.2 . . ?
C149 C108 H10K 111.2 . . ?
C149 C108 H10L 111.2 . . ?
O14 C111 H11A 111.3 . . ?
O14 C111 H11B 111.3 . . ?
O14 C111 H11C 111.1 . . ?
O14 C111 H11D 111.1 . . ?
O14 C111 C110 102.5(3) . . ?
O14 C111 C150 103.2(4) . . ?
H11A C111 H11B 109.2 . . ?
H11C C111 H11D 109.1 . . ?
C110 C111 H11A 111.3 . . ?
C110 C111 H11B 111.3 . . ?
C150 C111 H11C 111.1 . . ?
C150 C111 H11D 111.1 . . ?
C129 C128 H128 120.2 . . ?
C129 C128 C127 119.6(3) . . ?
C127 C128 H128 120.2 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C132 C133 H133 120.3 . . ?
C134 C133 C132 119.4(3) . . ?
C134 C133 H133 120.3 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0(3) . . ?
C135 C134 H134 120.0 . . ?
C140 C139 H13A 111.3 . . ?
C140 C139 H13B 111.3 . . ?
C140 C139 C138 102.3(3) . . ?
H13A C139 H13B 109.2 . . ?
C138 C139 H13A 111.3 . . ?
C138 C139 H13B 111.3 . . ?
C130 C129 H129 119.4 . . ?
C128 C129 C130 121.1(3) . . ?
C128 C129 H129 119.4 . . ?
C136 C135 H135 119.9 . . ?
C134 C135 C136 120.2(3) . . ?
C134 C135 H135 119.9 . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.8(3) . . ?
C61 C60 H60 120.6 . . ?
C56 C55 H55 121.5 . . ?
C56 C55 C54 117.1(5) . . ?
C54 C55 H55 121.5 . . ?
C125 C126 H126 118.5 . . ?
C127 C126 C125 122.9(3) . . ?
C127 C126 H126 118.5 . . ?
C90 C89 C88 103.4(5) . . ?
C90 C89 H89A 111.1 . . ?
C90 C89 H89B 111.1 . . ?
C88 C89 H89A 111.1 . . ?
C88 C89 H89B 111.1 . . ?
H89A C89 H89B 109.0 . . ?
C20 C19 C18 102.7(5) . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.9(5) . . ?
C54 C53 H53 119.6 . . ?
O7 C66 H66A 111.0 . . ?
O7 C66 H66B 111.0 . . ?
O7 C66 C65 103.9(3) . . ?
H66A C66 H66B 109.0 . . ?
C65 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C128 C127 C126 120.4(3) . . ?
C128 C127 H127 119.8 . . ?
C126 C127 H127 119.8 . . ?
O15 C144 H14C 110.2 . . ?
O15 C144 H14D 110.2 . . ?
H14C C144 H14D 108.5 . . ?
C143 C144 O15 107.5(4) . . ?
C143 C144 H14C 110.2 . . ?
C143 C144 H14D 110.2 . . ?
Ni1 Li2 Li3 92.10(13) . . ?
O3 Li2 Ni1 47.86(8) . . ?
O3 Li2 C1 85.33(13) . . ?
O3 Li2 Li3 46.75(11) . . ?
O4 Li2 Ni1 105.26(15) . . ?
O4 Li2 O3 125.12(18) . . ?
O4 Li2 C1 106.06(15) . . ?
O4 Li2 Li3 137.34(18) . . ?
O5 Li2 Ni1 137.20(16) . . ?
O5 Li2 O3 94.27(15) . . ?
O5 Li2 O4 114.46(17) . . ?
O5 Li2 C1 129.73(16) . . ?
O5 Li2 Li3 47.52(12) . . ?
C1 Li2 Ni1 45.01(7) . . ?
C1 Li2 Li3 113.46(15) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.8(5) . . ?
C53 C54 H54 120.1 . . ?
Ni3 Li5 C76 67.28(9) . . ?
Ni3 Li5 C82 67.92(10) . . ?
O9 Li5 Ni3 112.55(16) . . ?
O9 Li5 C77 117.07(19) . . ?
O9 Li5 C71 124.83(17) . . ?
O9 Li5 C76 98.56(14) . . ?
O9 Li5 C82 88.24(15) . . ?
O10 Li5 Ni3 148.08(17) . . ?
O10 Li5 O9 99.16(16) . . ?
O10 Li5 C77 121.23(16) . . ?
O10 Li5 C71 112.59(19) . . ?
O10 Li5 C76 105.48(17) . . ?
O10 Li5 C82 118.54(16) . . ?
C77 Li5 Ni3 46.71(8) . . ?
C77 Li5 C76 112.24(14) . . ?
C77 Li5 C82 31.67(8) . . ?
C71 Li5 Ni3 45.32(8) . . ?
C71 Li5 C77 83.72(13) . . ?
C71 Li5 C76 31.30(8) . . ?
C71 Li5 C82 111.75(15) . . ?
C82 Li5 C76 133.77(15) . . ?
C64 C65 C66 101.0(3) . . ?
C64 C65 H65A 111.6 . . ?
C64 C65 H65B 111.6 . . ?
C66 C65 H65A 111.6 . . ?
C66 C65 H65B 111.6 . . ?
H65A C65 H65B 109.4 . . ?
C145 C146 H14W 108.9 . . ?
C145 C146 H14X 108.9 . . ?
H14W C146 H14X 107.7 . . ?
C147 C146 C145 113.4(11) . . ?
C147 C146 H14W 108.9 . . ?
C147 C146 H14X 108.9 . . ?
C139 C138 H13C 111.8 . . ?
C139 C138 H13D 111.8 . . ?
H13C C138 H13D 109.6 . . ?
C137 C138 C139 99.6(4) . . ?
C137 C138 H13C 111.8 . . ?
C137 C138 H13D 111.8 . . ?
C148 C147 C146 101.9(11) . . ?
C148 C147 H14Y 111.4 . . ?
C148 C147 H 111.4 . . ?
C146 C147 H14Y 111.4 . . ?
C146 C147 H 111.4 . . ?
H14Y C147 H 109.2 . . ?
O3 Li3 Ni2 136.69(17) . . ?
O3 Li3 O5 95.44(17) . . ?
O3 Li3 O6 115.02(19) . . ?
O3 Li3 C57 132.94(18) . . ?
O3 Li3 Li2 48.94(11) . . ?
O5 Li3 Ni2 46.69(9) . . ?
O5 Li3 C57 85.67(14) . . ?
O5 Li3 Li2 46.51(11) . . ?
O6 Li3 Ni2 105.80(16) . . ?
O6 Li3 O5 125.5(2) . . ?
O6 Li3 C57 101.51(16) . . ?
O6 Li3 Li2 139.10(19) . . ?
C57 Li3 Ni2 44.13(8) . . ?
C57 Li3 Li2 115.53(15) . . ?
Li2 Li3 Ni2 90.43(13) . . ?
O11 Li7 Ni4 136.56(16) . . ?
O11 Li7 O13 95.69(17) . . ?
O11 Li7 O14 115.93(19) . . ?
O11 Li7 C125 131.79(19) . . ?
O11 Li7 Li6 48.96(11) . . ?
O13 Li7 Ni4 46.48(9) . . ?
O13 Li7 O14 125.2(2) . . ?
O13 Li7 C125 84.51(14) . . ?
O13 Li7 Li6 46.74(11) . . ?
O14 Li7 Ni4 105.18(16) . . ?
O14 Li7 C125 102.16(17) . . ?
O14 Li7 Li6 139.3(2) . . ?
C125 Li7 Ni4 43.58(8) . . ?
Li6 Li7 Ni4 90.51(13) . . ?
Li6 Li7 C125 114.46(15) . . ?
Ni3 Li6 C77 44.81(7) . . ?
Ni3 Li6 Li7 92.12(13) . . ?
O11 Li6 Ni3 47.92(8) . . ?
O11 Li6 C77 85.64(13) . . ?
O11 Li6 Li7 46.84(11) . . ?
O13 Li6 Ni3 136.52(16) . . ?
O13 Li6 O11 94.05(15) . . ?
O13 Li6 O12 115.75(18) . . ?
O13 Li6 C77 129.36(17) . . ?
O13 Li6 Li7 47.22(12) . . ?
O12 Li6 Ni3 104.78(15) . . ?
O12 Li6 O11 124.27(18) . . ?
O12 Li6 C77 105.39(16) . . ?
O12 Li6 Li7 137.14(19) . . ?
Li7 Li6 C77 113.99(15) . . ?
Ni1 Li1 C8 67.32(8) . . ?
Ni1 Li1 C2 67.54(9) . . ?
O2 Li1 Ni1 147.98(17) . . ?
O2 Li1 O1 99.23(16) . . ?
O2 Li1 C1 121.69(17) . . ?
O2 Li1 C8 105.00(16) . . ?
O2 Li1 C7 112.10(18) . . ?
O2 Li1 C2 119.60(15) . . ?
O1 Li1 Ni1 112.45(16) . . ?
O1 Li1 C1 117.32(18) . . ?
O1 Li1 C8 97.72(14) . . ?
O1 Li1 C7 124.05(17) . . ?
O1 Li1 C2 88.67(14) . . ?
C1 Li1 Ni1 46.82(7) . . ?
C1 Li1 C8 112.47(13) . . ?
C1 Li1 C2 31.37(7) . . ?
C7 Li1 Ni1 45.50(8) . . ?
C7 Li1 C1 84.17(12) . . ?
C7 Li1 C8 31.17(7) . . ?
C7 Li1 C2 111.67(14) . . ?
C2 Li1 C8 133.30(14) . . ?
O16 C137 C138 106.1(4) . . ?
O16 C137 H13E 110.5 . . ?
O16 C137 H13F 110.5 . . ?
C138 C137 H13E 110.5 . . ?
C138 C137 H13F 110.5 . . ?
H13E C137 H13F 108.7 . . ?
O8 C70 H70A 109.4 . . ?
O8 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C69 C70 O8 111.1(5) . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
O15 C141 H14E 109.2 . . ?
O15 C141 H14F 109.2 . . ?
H14E C141 H14F 107.9 . . ?
C142 C141 O15 112.1(5) . . ?
C142 C141 H14E 109.2 . . ?
C142 C141 H14F 109.2 . . ?
C144 C143 H14G 109.6 . . ?
C144 C143 H14H 109.6 . . ?
H14G C143 H14H 108.1 . . ?
C142 C143 C144 110.3(5) . . ?
C142 C143 H14G 109.6 . . ?
C142 C143 H14H 109.6 . . ?
Ni4 Li8 C132 66.48(14) . . ?
Ni4 Li8 C1E 129.8(5) . . ?
O15 Li8 Ni4 149.3(3) . . ?
O15 Li8 O16 96.7(3) . . ?
O15 Li8 C125 121.3(3) . . ?
O15 Li8 C131 113.1(2) . . ?
O15 Li8 C132 106.6(2) . . ?
O15 Li8 O16A 104.2(3) . . ?
O15 Li8 C1E 80.9(5) . . ?
O16 Li8 Ni4 114.0(3) . . ?
O16 Li8 C125 113.6(2) . . ?
O16 Li8 C131 129.7(3) . . ?
O16 Li8 C132 103.9(3) . . ?
C125 Li8 Ni4 47.64(10) . . ?
C125 Li8 C131 85.06(17) . . ?
C125 Li8 C132 112.5(2) . . ?
C125 Li8 C1E 119.3(7) . . ?
C131 Li8 Ni4 45.77(11) . . ?
C131 Li8 C132 30.57(11) . . ?
C131 Li8 C1E 141.5(5) . . ?
O16A Li8 Ni4 104.7(3) . . ?
O16A Li8 C125 121.5(4) . . ?
O16A Li8 C131 110.2(5) . . ?
O16A Li8 C132 83.9(5) . . ?
O16A Li8 C1E 32.5(4) . . ?
C1E Li8 C132 112.2(6) . . ?
O8 C67A H67A 109.4 . . ?
O8 C67A H67B 109.4 . . ?
H67A C67A H67B 108.0 . . ?
C68A C67A O8 111.1(6) . . ?
C68A C67A H67A 109.4 . . ?
C68A C67A H67B 109.4 . . ?
C141 C142 H14I 110.9 . . ?
C141 C142 H14J 110.9 . . ?
C143 C142 C141 104.2(6) . . ?
C143 C142 H14I 110.9 . . ?
C143 C142 H14J 110.9 . . ?
H14I C142 H14J 108.9 . . ?
Ni2 Li4 C56 67.69(13) . . ?
O7 Li4 Ni2 113.6(2) . . ?
O7 Li4 O8 98.2(2) . . ?
O7 Li4 C57 118.0(2) . . ?
O7 Li4 C51 125.0(3) . . ?
O7 Li4 C56 98.2(2) . . ?
O8 Li4 Ni2 148.2(2) . . ?
O8 Li4 C57 118.5(3) . . ?
O8 Li4 C51 114.2(2) . . ?
O8 Li4 C56 107.8(2) . . ?
C57 Li4 Ni2 47.51(10) . . ?
C57 Li4 C51 84.75(16) . . ?
C57 Li4 C56 113.42(18) . . ?
C51 Li4 Ni2 45.67(10) . . ?
C51 Li4 C56 31.39(11) . . ?
C111 C110 H11E 110.3 . . ?
C111 C110 H11F 110.3 . . ?
H11E C110 H11F 108.6 . . ?
C109 C110 C111 106.9(4) . . ?
C109 C110 H11E 110.3 . . ?
C109 C110 H11F 110.3 . . ?
C70 C69 H69A 113.1 . . ?
C70 C69 H69B 113.1 . . ?
C70 C69 C68 93.0(5) . . ?
H69A C69 H69B 110.5 . . ?
C68 C69 H69A 113.1 . . ?
C68 C69 H69B 113.1 . . ?
C67A C68A H68A 113.1 . . ?
C67A C68A H68B 113.1 . . ?
C67A C68A C69A 93.1(7) . . ?
H68A C68A H68B 110.5 . . ?
C69A C68A H68A 113.1 . . ?
C69A C68A H68B 113.1 . . ?
C108 C109 H10M 111.5 . . ?
C108 C109 H10N 111.5 . . ?
C110 C109 C108 101.4(4) . . ?
C110 C109 H10M 111.5 . . ?
C110 C109 H10N 111.5 . . ?
H10M C109 H10N 109.3 . . ?
O8 C70A H70C 111.0 . . ?
O8 C70A H70D 111.0 . . ?
H70C C70A H70D 109.0 . . ?
C69A C70A O8 104.0(6) . . ?
C69A C70A H70C 111.0 . . ?
C69A C70A H70D 111.0 . . ?
C68A C69A H69C 110.6 . . ?
C68A C69A H69D 110.6 . . ?
C70A C69A C68A 105.8(7) . . ?
C70A C69A H69C 110.6 . . ?
C70A C69A H69D 110.6 . . ?
H69C C69A H69D 108.7 . . ?
C69 C68 H68C 112.2 . . ?
C69 C68 H68D 112.2 . . ?
H68C C68 H68D 109.8 . . ?
C67 C68 C69 97.8(6) . . ?
C67 C68 H68C 112.2 . . ?
C67 C68 H68D 112.2 . . ?
O8 C67 H67C 109.8 . . ?
O8 C67 H67D 109.8 . . ?
C68 C67 O8 109.3(5) . . ?
C68 C67 H67C 109.8 . . ?
C68 C67 H67D 109.8 . . ?
H67C C67 H67D 108.3 . . ?
C108 C149 H14K 110.5 . . ?
C108 C149 H14L 110.5 . . ?
H14K C149 H14L 108.7 . . ?
C150 C149 C108 106.2(4) . . ?
C150 C149 H14K 110.5 . . ?
C150 C149 H14L 110.5 . . ?
C111 C150 H15A 111.2 . . ?
C111 C150 H15B 111.2 . . ?
C149 C150 C111 102.9(4) . . ?
C149 C150 H15A 111.2 . . ?
C149 C150 H15B 111.2 . . ?
H15A C150 H15B 109.1 . . ?
C152 O16A Li8 139.5(11) . . ?
C1E O16A Li8 101.1(11) . . ?
C1E O16A C152 111.2(14) . . ?
O16A C152 H15C 111.7 . . ?
O16A C152 H15D 111.7 . . ?
O16A C152 C1G 100.5(11) . . ?
H15C C152 H15D 109.4 . . ?
C1G C152 H15C 111.7 . . ?
C1G C152 H15D 111.7 . . ?
O16A C1E H1EB 113.4 . . ?
O16A C1E H1EA 113.4 . . ?
O16A C1E C1F 91.3(15) . . ?
H1EB C1E H1EA 110.7 . . ?
C1F C1E H1EB 113.4 . . ?
C1F C1E H1EA 113.4 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F C1G 110.7(17) . . ?
H1FA C1F H1FB 108.1 . . ?
C1G C1F H1FA 109.5 . . ?
C1G C1F H1FB 109.5 . . ?
C152 C1G C1F 100.2(14) . . ?
C152 C1G H1GA 111.7 . . ?
C152 C1G H1GB 111.7 . . ?
C1F C1G H1GA 111.7 . . ?
C1F C1G H1GB 111.7 . . ?
H1GA C1G H1GB 109.5 . . ?
C148 C153 H15I 110.6 . . ?
C148 C153 H15J 110.6 . . ?
H15I C153 H15J 108.7 . . ?
C1H C153 C148 105.8(4) . . ?
C1H C153 H15I 110.6 . . ?
C1H C153 H15J 110.6 . . ?
C145 C1H H1HA 110.7 . . ?
C145 C1H H1HB 110.7 . . ?
C153 C1H C145 105.4(4) . . ?
C153 C1H H1HA 110.7 . . ?
C153 C1H H1HB 110.7 . . ?
H1HA C1H H1HB 108.8 . . ?
C20 C19A H19C 110.1 . . ?
C20 C19A H19D 110.1 . . ?
C18 C19A C20 108.1(4) . . ?
C18 C19A H19C 110.1 . . ?
C18 C19A H19D 110.1 . . ?
H19C C19A H19D 108.4 . . ?
C90 C89A H89C 110.3 . . ?
C90 C89A H89D 110.3 . . ?
C88 C89A C90 107.2(4) . . ?
C88 C89A H89C 110.3 . . ?
C88 C89A H89D 110.3 . . ?
H89C C89A H89D 108.5 . . ?
O15 C151 H15E 110.9 . . ?
O15 C151 H15F 110.9 . . ?
H15E C151 H15F 109.0 . . ?
C1A C151 O15 104.1(11) . . ?
C1A C151 H15E 110.9 . . ?
C1A C151 H15F 110.9 . . ?
C151 C1A H1AA 111.4 . . ?
C151 C1A H1AB 111.4 . . ?
H1AA C1A H1AB 109.3 . . ?
C1B C1A C151 101.8(10) . . ?
C1B C1A H1AA 111.4 . . ?
C1B C1A H1AB 111.4 . . ?
C1A C1B H1BA 113.1 . . ?
C1A C1B H1BB 113.1 . . ?
C1A C1B C1C 93.2(12) . . ?
H1BA C1B H1BB 110.5 . . ?
C1C C1B H1BA 113.1 . . ?
C1C C1B H1BB 113.1 . . ?
O15 C1C H1CA 110.3 . . ?
O15 C1C H1CB 110.3 . . ?
C1B C1C O15 107.1(5) . . ?
C1B C1C H1CA 110.3 . . ?
C1B C1C H1CB 110.3 . . ?
H1CA C1C H1CB 108.6 . . ?
C51 C52A H52A 119.7 . . ?
C53A C52A C51 120.5(16) . . ?
C53A C52A H52A 119.7 . . ?
C52A C53A H53A 119.0 . . ?
C52A C53A C54A 121.9(16) . . ?
C54A C53A H53A 119.0 . . ?
C53A C54A H54A 119.7 . . ?
C55A C54A C53A 120.6(17) . . ?
C55A C54A H54A 119.7 . . ?
C56 C55A H55A 117.2 . . ?
C54A C55A C56 125.6(15) . . ?
C54A C55A H55A 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O3 C21 C28 -113.08(15) . . . . ?
Ni1 O3 C21 C22 105.10(14) . . . . ?
Ni1 C1 C2 C3 -179.52(16) . . . . ?
Ni1 C1 C2 Li1 70.36(14) . . . . ?
Ni1 C1 C6 C5 177.73(15) . . . . ?
Ni1 C7 C12 C11 -175.10(15) . . . . ?
Ni1 C21 C22 C27 -105.97(18) . . . . ?
Ni1 C21 C22 C23 73.8(2) . . . . ?
Ni3 O11 C91 C92 -113.27(15) . . . . ?
Ni3 O11 C91 C98 105.17(15) . . . . ?
Ni3 O11 Li7 Ni4 36.5(5) . . . . ?
Ni3 O11 Li7 O13 62.2(3) . . . . ?
Ni3 O11 Li7 O14 -163.99(17) . . . . ?
Ni3 O11 Li7 C125 -25.5(4) . . . . ?
Ni3 O11 Li7 Li6 62.1(3) . . . . ?
Ni3 C77 C78 C79 178.46(15) . . . . ?
Ni3 C77 C82 C81 179.41(16) . . . . ?
Ni3 C77 C82 Li5 69.73(14) . . . . ?
Ni3 C91 C98 C103 74.3(2) . . . . ?
Ni3 C91 C98 C99 -105.94(18) . . . . ?
Ni3 C71 C76 C75 176.16(15) . . . . ?
Ni3 C71 C76 Li5 -76.09(16) . . . . ?
Ni3 C71 C72 C73 -175.60(16) . . . . ?
Ni2 O5 C38 C45 -110.74(17) . . . . ?
Ni2 O5 C38 C39 104.89(17) . . . . ?
Ni2 O5 Li2 Ni1 50.2(4) . . . . ?
Ni2 O5 Li2 O3 74.7(3) . . . . ?
Ni2 O5 Li2 O4 -153.38(19) . . . . ?
Ni2 O5 Li2 C1 -12.7(4) . . . . ?
Ni2 O5 Li2 Li3 73.9(3) . . . . ?
Ni2 C38 C45 C50 -109.0(2) . . . . ?
Ni2 C38 C45 C46 68.9(2) . . . . ?
Ni2 C38 C39 C44 62.0(2) . . . . ?
Ni2 C38 C39 C40 -116.2(2) . . . . ?
Ni2 C57 C62 C61 -173.82(19) . . . . ?
Ni2 C57 C58 C59 173.4(2) . . . . ?
Ni2 C51 C56 C55 173.0(3) . . . . ?
Ni2 C51 C56 C55A 168.5(8) . . . . ?
Ni2 C51 C52 C53 -171.8(6) . . . . ?
Ni2 C51 C52A C53A -165(2) . . . . ?
Ni4 O13 C112 C119 -110.42(17) . . . . ?
Ni4 O13 C112 C113 105.13(18) . . . . ?
Ni4 O13 Li6 Ni3 50.6(4) . . . . ?
Ni4 O13 Li6 O11 76.2(3) . . . . ?
Ni4 O13 Li6 O12 -152.47(19) . . . . ?
Ni4 O13 Li6 C77 -11.5(4) . . . . ?
Ni4 O13 Li6 Li7 76.0(3) . . . . ?
Ni4 C112 C119 C120 -110.2(2) . . . . ?
Ni4 C112 C119 C124 68.4(2) . . . . ?
Ni4 C112 C113 C118 63.5(2) . . . . ?
Ni4 C112 C113 C114 -115.3(2) . . . . ?
Ni4 C125 C130 C129 -175.9(2) . . . . ?
Ni4 C125 C126 C127 175.5(3) . . . . ?
Ni4 C131 C136 C135 -169.1(2) . . . . ?
Ni4 C131 C132 C133 171.2(2) . . . . ?
Ni4 C131 C132 Li8 -71.9(2) . . . . ?
O3 Ni1 C7 C8 -69.1(2) . . . . ?
O3 Ni1 C7 C12 107.46(17) . . . . ?
O3 Ni1 C7 Li1 -153.56(13) . . . . ?
O3 C21 C22 C27 177.86(16) . . . . ?
O3 C21 C22 C23 -2.4(2) . . . . ?
O11 Ni3 C71 C76 -68.2(2) . . . . ?
O11 Ni3 C71 C72 107.69(17) . . . . ?
O11 Ni3 C71 Li5 -152.42(13) . . . . ?
O11 C91 C98 C103 -1.9(3) . . . . ?
O11 C91 C98 C99 177.86(17) . . . . ?
O13 Ni4 C131 C136 106.1(2) . . . . ?
O13 Ni4 C131 C132 -65.6(3) . . . . ?
O13 Ni4 C131 Li8 -148.23(18) . . . . ?
O13 C112 C119 C120 -32.2(3) . . . . ?
O13 C112 C119 C124 146.4(2) . . . . ?
O13 C112 C113 C118 -12.6(3) . . . . ?
O13 C112 C113 C114 168.5(2) . . . . ?
O4 C34 C35 C36 -20.4(2) . . . . ?
O4 C37 C36 C35 27.8(2) . . . . ?
O5 Ni2 C51 C56 -70.2(3) . . . . ?
O5 Ni2 C51 C52 99.4(5) . . . . ?
O5 Ni2 C51 Li4 -149.22(17) . . . . ?
O5 Ni2 C51 C52A 110.9(12) . . . . ?
O5 C38 C45 C50 -30.8(3) . . . . ?
O5 C38 C45 C46 147.1(2) . . . . ?
O5 C38 C39 C44 -14.4(3) . . . . ?
O5 C38 C39 C40 167.4(2) . . . . ?
O2 C17 C18 C19 -32.9(6) . . . . ?
O2 C17 C18 C19A -7.0(6) . . . . ?
O2 C20 C19 C18 -26.6(8) . . . . ?
O2 C20 C19A C18 15.8(8) . . . . ?
O1 C13 C14 C15 28.9(2) . . . . ?
O1 C16 C15 C14 31.6(2) . . . . ?
O9 C83 C84 C85 30.1(2) . . . . ?
O12 C107 C106 C105 -20.5(2) . . . . ?
O10 C87 C88 C89 -30.7(7) . . . . ?
O10 C87 C88 C89A -5.2(6) . . . . ?
O10 C90 C89 C88 -24.5(10) . . . . ?
O10 C90 C89A C88 17.1(8) . . . . ?
O6 C145 C146 C147 9.6(14) . . . . ?
O6 C145 C1H C153 23.3(6) . . . . ?
O6 C148 C147 C146 -0.7(16) . . . . ?
O6 C148 C153 C1H -21.4(6) . . . . ?
O14 C108 C109 C110 35.5(7) . . . . ?
O14 C108 C149 C150 -20.9(7) . . . . ?
O14 C111 C110 C109 -13.4(6) . . . . ?
O14 C111 C150 C149 28.7(7) . . . . ?
C1 Ni1 C7 C8 122.42(15) . . . . ?
C1 Ni1 C7 C12 -61.00(15) . . . . ?
C1 Ni1 C7 Li1 37.97(11) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
O7 C63 C64 C65 -26.5(4) . . . . ?
O7 C66 C65 C64 -38.7(4) . . . . ?
C92 C91 C98 C103 -142.40(19) . . . . ?
C92 C91 C98 C99 37.4(3) . . . . ?
C92 C97 C96 C95 2.0(3) . . . . ?
C92 C93 C94 C95 1.1(3) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C7 C12 C11 C10 -1.5(3) . . . . ?
C112 Ni4 C131 C136 110.3(2) . . . . ?
C112 Ni4 C131 C132 -61.4(2) . . . . ?
C112 Ni4 C131 Li8 -144.02(15) . . . . ?
C112 O13 Li6 Ni3 179.16(18) . . . . ?
C112 O13 Li6 O11 -155.23(16) . . . . ?
C112 O13 Li6 O12 -23.9(3) . . . . ?
C112 O13 Li6 C77 117.1(2) . . . . ?
C112 O13 Li6 Li7 -155.4(2) . . . . ?
C112 C119 C120 C121 178.2(2) . . . . ?
C112 C119 C124 C123 -178.5(2) . . . . ?
C112 C113 C118 C117 -177.9(2) . . . . ?
C112 C113 C114 C115 177.8(2) . . . . ?
C77 Ni3 C71 C76 122.38(15) . . . . ?
C77 Ni3 C71 C72 -61.71(16) . . . . ?
C77 Ni3 C71 Li5 38.18(11) . . . . ?
C77 C82 C81 C80 2.4(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C28 C21 C22 C27 37.1(3) . . . . ?
C28 C21 C22 C23 -143.13(18) . . . . ?
C28 C33 C32 C31 1.3(3) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C91 Ni3 C71 C76 -58.38(17) . . . . ?
C91 Ni3 C71 C72 117.53(15) . . . . ?
C91 Ni3 C71 Li5 -142.58(10) . . . . ?
C91 O11 Li7 Ni4 -179.91(18) . . . . ?
C91 O11 Li7 O13 -154.20(16) . . . . ?
C91 O11 Li7 O14 -20.4(3) . . . . ?
C91 O11 Li7 C125 118.1(2) . . . . ?
C91 O11 Li7 Li6 -154.3(2) . . . . ?
C91 C92 C97 C96 177.50(17) . . . . ?
C91 C92 C93 C94 -179.01(18) . . . . ?
C91 C98 C103 C102 179.8(2) . . . . ?
C91 C98 C99 C100 179.73(19) . . . . ?
C21 Ni1 C7 C8 -58.65(16) . . . . ?
C21 Ni1 C7 C12 117.93(14) . . . . ?
C21 Ni1 C7 Li1 -143.10(11) . . . . ?
C21 C28 C33 C32 177.95(17) . . . . ?
C21 C28 C29 C30 -179.01(18) . . . . ?
C21 C22 C27 C26 -179.95(18) . . . . ?
C21 C22 C23 C24 179.69(19) . . . . ?
C22 C27 C26 C25 0.3(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
O15 C144 C143 C142 18.9(14) . . . . ?
O15 C141 C142 C143 5.8(17) . . . . ?
O15 C151 C1A C1B 44.5(19) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C38 Ni2 C51 C56 -64.8(2) . . . . ?
C38 Ni2 C51 C52 104.8(5) . . . . ?
C38 Ni2 C51 Li4 -143.84(15) . . . . ?
C38 Ni2 C51 C52A 116.3(12) . . . . ?
C38 O5 Li2 Ni1 178.22(18) . . . . ?
C38 O5 Li2 O3 -157.21(15) . . . . ?
C38 O5 Li2 O4 -25.3(3) . . . . ?
C38 O5 Li2 C1 115.3(2) . . . . ?
C38 O5 Li2 Li3 -158.1(2) . . . . ?
C38 C45 C50 C49 178.4(2) . . . . ?
C38 C45 C46 C47 -178.6(2) . . . . ?
C38 C39 C44 C43 -177.6(2) . . . . ?
C38 C39 C40 C41 177.7(2) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C71 C76 C75 C74 -0.8(3) . . . . ?
C97 C92 C91 Ni3 68.4(2) . . . . ?
C97 C92 C91 O11 147.55(17) . . . . ?
C97 C92 C91 C98 -72.2(2) . . . . ?
C97 C92 C93 C94 0.8(3) . . . . ?
C97 C96 C95 C94 -0.1(3) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C2 Li1 -111.59(18) . . . . ?
C79 C80 C81 C82 -0.7(3) . . . . ?
C80 C79 C78 C77 1.7(3) . . . . ?
C98 C103 C102 C101 0.2(4) . . . . ?
C12 C11 C10 C9 0.3(3) . . . . ?
C78 C77 C82 C81 -1.9(3) . . . . ?
C78 C77 C82 Li5 -111.54(19) . . . . ?
C78 C79 C80 C81 -1.2(3) . . . . ?
O16 C140 C139 C138 -30.2(4) . . . . ?
C76 C71 C72 C73 0.7(3) . . . . ?
C76 C75 C74 C73 0.8(3) . . . . ?
C82 C77 C78 C79 -0.2(3) . . . . ?
C27 C22 C23 C24 -0.5(3) . . . . ?
C27 C26 C25 C24 -0.7(3) . . . . ?
C33 C28 C21 Ni1 69.5(2) . . . . ?
C33 C28 C21 O3 148.50(17) . . . . ?
C33 C28 C21 C22 -70.9(2) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C33 C32 C31 C30 -0.1(3) . . . . ?
C45 C38 C39 C44 -157.0(2) . . . . ?
C45 C38 C39 C40 24.8(3) . . . . ?
C45 C50 C49 C48 -0.3(4) . . . . ?
C93 C92 C91 Ni3 -111.80(18) . . . . ?
C93 C92 C91 O11 -32.7(2) . . . . ?
C93 C92 C91 C98 107.6(2) . . . . ?
C93 C92 C97 C96 -2.3(3) . . . . ?
C93 C94 C95 C96 -1.4(3) . . . . ?
C32 C31 C30 C29 -1.0(3) . . . . ?
C75 C74 C73 C72 -0.1(3) . . . . ?
O8 C70 C69 C68 -35.9(9) . . . . ?
O8 C67A C68A C69A 27.6(12) . . . . ?
O8 C70A C69A C68A 13.5(12) . . . . ?
C57 Ni2 C51 C56 117.9(2) . . . . ?
C57 Ni2 C51 C52 -72.4(5) . . . . ?
C57 Ni2 C51 Li4 38.91(16) . . . . ?
C57 Ni2 C51 C52A -60.9(12) . . . . ?
C57 C62 C61 C60 -0.6(4) . . . . ?
C57 C58 C59 C60 0.9(5) . . . . ?
C29 C28 C21 Ni1 -111.06(18) . . . . ?
C29 C28 C21 O3 -32.1(2) . . . . ?
C29 C28 C21 C22 108.5(2) . . . . ?
C29 C28 C33 C32 -1.5(3) . . . . ?
C119 C112 C113 C118 -155.2(2) . . . . ?
C119 C112 C113 C114 25.9(3) . . . . ?
C119 C120 C121 C122 0.9(4) . . . . ?
C119 C124 C123 C122 -0.1(4) . . . . ?
C9 C8 C7 Ni1 175.63(14) . . . . ?
C9 C8 C7 C12 -1.1(3) . . . . ?
C9 C8 C7 Li1 -108.6(2) . . . . ?
C74 C73 C72 C71 -0.7(3) . . . . ?
C39 C38 C45 C50 111.9(2) . . . . ?
C39 C38 C45 C46 -70.1(3) . . . . ?
C39 C44 C43 C42 0.2(4) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C34 O4 C37 C36 -41.84(19) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C113 C112 C119 C120 110.3(2) . . . . ?
C113 C112 C119 C124 -71.1(3) . . . . ?
C113 C118 C117 C116 -0.2(4) . . . . ?
C113 C114 C115 C116 0.4(4) . . . . ?
C37 O4 C34 C35 38.7(2) . . . . ?
C37 C36 C35 C34 -4.4(2) . . . . ?
C107 O12 C104 C105 -42.27(19) . . . . ?
C103 C98 C99 C100 -0.5(3) . . . . ?
C103 C102 C101 C100 -0.1(4) . . . . ?
C99 C98 C103 C102 0.0(3) . . . . ?
C99 C100 C101 C102 -0.4(4) . . . . ?
C44 C39 C40 C41 -0.6(4) . . . . ?
C44 C43 C42 C41 -1.3(4) . . . . ?
C50 C45 C46 C47 -0.6(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C13 O1 C16 C15 -14.0(2) . . . . ?
C13 C14 C15 C16 -36.5(2) . . . . ?
C120 C119 C124 C123 0.1(4) . . . . ?
C120 C121 C122 C123 -0.9(5) . . . . ?
C87 O10 C90 C89 5.7(7) . . . . ?
C87 O10 C90 C89A -20.8(5) . . . . ?
C87 C88 C89 C90 33.3(10) . . . . ?
C87 C88 C89A C90 -7.3(8) . . . . ?
C104 O12 C107 C106 39.1(2) . . . . ?
C104 C105 C106 C107 -4.5(2) . . . . ?
C51 C56 C55 C54 -2.6(7) . . . . ?
C51 C56 C55A C54A 10(3) . . . . ?
C51 C52 C53 C54 0.3(12) . . . . ?
C51 C52A C53A C54A -14(4) . . . . ?
C72 C71 C76 C75 0.0(3) . . . . ?
C72 C71 C76 Li5 107.74(19) . . . . ?
C125 Ni4 C131 C136 -67.1(2) . . . . ?
C125 Ni4 C131 C132 121.2(2) . . . . ?
C125 Ni4 C131 Li8 38.56(17) . . . . ?
C125 C130 C129 C128 -0.9(5) . . . . ?
C125 C126 C127 C128 1.2(6) . . . . ?
C90 O10 C87 C88 16.3(3) . . . . ?
C17 O2 C20 C19 6.4(6) . . . . ?
C17 O2 C20 C19A -20.5(5) . . . . ?
C17 C18 C19 C20 35.8(8) . . . . ?
C17 C18 C19A C20 -5.4(8) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C48 C47 C46 C45 0.8(4) . . . . ?
C20 O2 C17 C18 17.1(3) . . . . ?
C106 C105 C104 O12 28.1(2) . . . . ?
C83 O9 C86 C85 -13.0(2) . . . . ?
C46 C45 C50 C49 0.3(3) . . . . ?
C46 C47 C48 C49 -0.8(4) . . . . ?
C118 C113 C114 C115 -1.1(4) . . . . ?
C118 C117 C116 C115 -0.6(4) . . . . ?
C131 C136 C135 C134 -3.0(5) . . . . ?
C131 C132 C133 C134 -1.4(5) . . . . ?
C16 O1 C13 C14 -9.6(2) . . . . ?
C40 C39 C44 C43 0.7(3) . . . . ?
C40 C41 C42 C43 1.4(5) . . . . ?
C101 C100 C99 C98 0.7(4) . . . . ?
C86 O9 C83 C84 -11.1(2) . . . . ?
C86 C85 C84 C83 -37.3(2) . . . . ?
C62 C57 C58 C59 -0.1(4) . . . . ?
C62 C61 C60 C59 1.3(4) . . . . ?
C84 C85 C86 O9 31.4(2) . . . . ?
C124 C119 C120 C121 -0.5(4) . . . . ?
C124 C123 C122 C121 0.5(5) . . . . ?
C136 C131 C132 C133 -1.1(4) . . . . ?
C136 C131 C132 Li8 115.8(3) . . . . ?
C114 C113 C118 C117 1.0(3) . . . . ?
C114 C115 C116 C117 0.5(4) . . . . ?
C63 O7 C66 C65 23.0(4) . . . . ?
C63 C64 C65 C66 39.3(4) . . . . ?
C130 C125 C126 C127 0.6(5) . . . . ?
C56 C51 C52 C53 -1.1(9) . . . . ?
C56 C51 C52A C53A 16(3) . . . . ?
C56 C55 C54 C53 1.5(8) . . . . ?
C58 C57 C62 C61 -0.1(3) . . . . ?
C58 C59 C60 C61 -1.5(5) . . . . ?
C140 O16 C137 C138 18.4(5) . . . . ?
C140 C139 C138 C137 39.7(4) . . . . ?
C145 O6 C148 C147 6.9(12) . . . . ?
C145 O6 C148 C153 36.6(5) . . . . ?
C145 C146 C147 C148 -5.6(16) . . . . ?
C52 C51 C56 C55 2.4(6) . . . . ?
C52 C53 C54 C55 -0.4(10) . . . . ?
C132 C131 C136 C135 3.3(4) . . . . ?
C132 C133 C134 C135 1.9(5) . . . . ?
C148 O6 C145 C146 -9.1(9) . . . . ?
C148 O6 C145 C1H -39.0(6) . . . . ?
C148 C153 C1H C145 -0.9(6) . . . . ?
C108 O14 C111 C110 37.6(4) . . . . ?
C108 O14 C111 C150 -44.4(4) . . . . ?
C108 C149 C150 C111 -4.7(8) . . . . ?
C111 O14 C108 C109 -46.9(4) . . . . ?
C111 O14 C108 C149 40.7(4) . . . . ?
C111 C110 C109 C108 -13.0(7) . . . . ?
C133 C134 C135 C136 0.3(5) . . . . ?
C139 C138 C137 O16 -35.7(5) . . . . ?
C129 C128 C127 C126 -3.0(6) . . . . ?
C126 C125 C130 C129 -0.8(4) . . . . ?
C66 O7 C63 C64 1.5(4) . . . . ?
C127 C128 C129 C130 2.8(5) . . . . ?
C144 O15 C141 C142 5.2(16) . . . . ?
C144 C143 C142 C141 -14.9(15) . . . . ?
Li2 Ni1 C7 C8 -164.95(16) . . . . ?
Li2 Ni1 C7 C12 11.6(2) . . . . ?
Li2 Ni1 C7 Li1 110.60(16) . . . . ?
Li2 O3 C21 Ni1 54.82(18) . . . . ?
Li2 O3 C21 C28 -58.3(3) . . . . ?
Li2 O3 C21 C22 159.92(18) . . . . ?
Li2 O4 C34 C35 -139.7(2) . . . . ?
Li2 O4 C37 C36 136.72(18) . . . . ?
Li2 O5 C38 Ni2 -158.38(17) . . . . ?
Li2 O5 C38 C45 90.9(2) . . . . ?
Li2 O5 C38 C39 -53.5(3) . . . . ?
Li2 C1 C2 C3 -104.1(2) . . . . ?
Li2 C1 C2 Li1 145.80(15) . . . . ?
Li2 C1 C6 C5 113.6(2) . . . . ?
Li5 Ni3 C71 C76 84.20(17) . . . . ?
Li5 Ni3 C71 C72 -99.89(17) . . . . ?
Li5 O9 C83 C84 -154.16(19) . . . . ?
Li5 O9 C86 C85 130.6(2) . . . . ?
Li5 O10 C87 C88 171.0(2) . . . . ?
Li5 O10 C90 C89 -149.1(7) . . . . ?
Li5 O10 C90 C89A -175.5(5) . . . . ?
Li5 C77 C78 C79 -97.1(2) . . . . ?
Li5 C77 C82 C81 109.7(2) . . . . ?
Li5 C71 C76 C75 -107.7(2) . . . . ?
Li5 C71 C72 C73 100.7(2) . . . . ?
Li5 C76 C75 C74 -68.0(2) . . . . ?
Li5 C82 C81 C80 75.6(2) . . . . ?
Li3 Ni2 C51 C56 -169.8(2) . . . . ?
Li3 Ni2 C51 C52 -0.2(6) . . . . ?
Li3 Ni2 C51 Li4 111.2(2) . . . . ?
Li3 Ni2 C51 C52A 11.3(12) . . . . ?
Li3 O3 C21 Ni1 -164.3(2) . . . . ?
Li3 O3 C21 C28 82.6(2) . . . . ?
Li3 O3 C21 C22 -59.2(3) . . . . ?
Li3 O5 C38 Ni2 56.3(2) . . . . ?
Li3 O5 C38 C45 -54.4(3) . . . . ?
Li3 O5 C38 C39 161.2(2) . . . . ?
Li3 O5 Li2 Ni1 -23.7(2) . . . . ?
Li3 O5 Li2 O3 0.86(15) . . . . ?
Li3 O5 Li2 O4 132.75(19) . . . . ?
Li3 O5 Li2 C1 -86.6(2) . . . . ?
Li3 O6 C145 C146 178.2(9) . . . . ?
Li3 O6 C145 C1H 148.2(5) . . . . ?
Li3 O6 C148 C147 179.5(12) . . . . ?
Li3 O6 C148 C153 -150.8(4) . . . . ?
Li3 C57 C62 C61 -110.0(2) . . . . ?
Li3 C57 C58 C59 95.4(3) . . . . ?
Li7 Ni4 C131 C136 7.5(4) . . . . ?
Li7 Ni4 C131 C132 -164.2(2) . . . . ?
Li7 Ni4 C131 Li8 113.2(3) . . . . ?
Li7 O11 C91 Ni3 -163.2(2) . . . . ?
Li7 O11 C91 C92 83.5(3) . . . . ?
Li7 O11 C91 C98 -58.0(3) . . . . ?
Li7 O13 C112 Ni4 59.6(2) . . . . ?
Li7 O13 C112 C119 -50.8(3) . . . . ?
Li7 O13 C112 C113 164.7(2) . . . . ?
Li7 O13 Li6 Ni3 -25.5(3) . . . . ?
Li7 O13 Li6 O11 0.13(16) . . . . ?
Li7 O13 Li6 O12 131.5(2) . . . . ?
Li7 O13 Li6 C77 -87.6(2) . . . . ?
Li7 O14 C108 C109 118.7(4) . . . . ?
Li7 O14 C108 C149 -153.7(4) . . . . ?
Li7 O14 C111 C110 -129.1(3) . . . . ?
Li7 O14 C111 C150 148.9(4) . . . . ?
Li7 C125 C130 C129 -113.7(3) . . . . ?
Li7 C125 C126 C127 95.5(4) . . . . ?
Li6 Ni3 C71 C76 -165.31(17) . . . . ?
Li6 Ni3 C71 C72 10.6(2) . . . . ?
Li6 Ni3 C71 Li5 110.49(17) . . . . ?
Li6 O11 C91 Ni3 54.5(2) . . . . ?
Li6 O11 C91 C92 -58.8(3) . . . . ?
Li6 O11 C91 C98 159.63(19) . . . . ?
Li6 O11 Li7 Ni4 -25.6(3) . . . . ?
Li6 O11 Li7 O13 0.13(16) . . . . ?
Li6 O11 Li7 O14 133.9(2) . . . . ?
Li6 O11 Li7 C125 -87.6(2) . . . . ?
Li6 O13 C112 Ni4 -159.05(18) . . . . ?
Li6 O13 C112 C119 90.5(2) . . . . ?
Li6 O13 C112 C113 -53.9(3) . . . . ?
Li6 O12 C107 C106 -139.1(2) . . . . ?
Li6 O12 C104 C105 136.11(18) . . . . ?
Li6 C77 C78 C79 114.3(2) . . . . ?
Li6 C77 C82 C81 -105.3(2) . . . . ?
Li6 C77 C82 Li5 145.02(15) . . . . ?
Li1 Ni1 C7 C8 84.45(17) . . . . ?
Li1 Ni1 C7 C12 -98.97(17) . . . . ?
Li1 O2 C17 C18 172.0(2) . . . . ?
Li1 O2 C20 C19 -148.0(6) . . . . ?
Li1 O2 C20 C19A -174.9(5) . . . . ?
Li1 O1 C13 C14 -152.67(18) . . . . ?
Li1 O1 C16 C15 129.1(2) . . . . ?
Li1 C1 C2 C3 110.1(2) . . . . ?
Li1 C1 C6 C5 -98.6(2) . . . . ?
Li1 C8 C7 Ni1 -75.81(15) . . . . ?
Li1 C8 C7 C12 107.41(18) . . . . ?
Li1 C8 C9 C10 -66.9(2) . . . . ?
Li1 C7 C12 C11 102.2(2) . . . . ?
Li1 C2 C3 C4 73.8(2) . . . . ?
C137 O16 C140 C139 8.2(5) . . . . ?
C70 O8 C67 C68 9.6(10) . . . . ?
C141 O15 C144 C143 -13.9(14) . . . . ?
Li8 Ni4 C131 C136 -105.7(3) . . . . ?
Li8 Ni4 C131 C132 82.6(3) . . . . ?
Li8 O15 C144 C143 -148.4(7) . . . . ?
Li8 O15 C141 C142 140.0(10) . . . . ?
Li8 O15 C151 C1A 162.2(10) . . . . ?
Li8 O15 C1C C1B 162.0(8) . . . . ?
Li8 O16 C140 C139 153.3(4) . . . . ?
Li8 O16 C137 C138 -132.8(4) . . . . ?
Li8 C125 C130 C129 104.1(3) . . . . ?
Li8 C125 C126 C127 -111.0(4) . . . . ?
Li8 C131 C136 C135 107.7(3) . . . . ?
Li8 C131 C132 C133 -116.9(3) . . . . ?
Li8 C132 C133 C134 -72.0(4) . . . . ?
Li8 O16A C152 C1G -171.1(12) . . . . ?
Li8 O16A C1E C1F 153.4(16) . . . . ?
C67A O8 C70A C69A 3.6(13) . . . . ?
Li4 Ni2 C51 C56 79.0(2) . . . . ?
Li4 Ni2 C51 C52 -111.3(5) . . . . ?
Li4 Ni2 C51 C52A -99.8(12) . . . . ?
Li4 O7 C63 C64 163.0(3) . . . . ?
Li4 O7 C66 C65 -139.7(3) . . . . ?
Li4 O8 C70 C69 -140.8(6) . . . . ?
Li4 O8 C67A C68A 144.4(9) . . . . ?
Li4 O8 C70A C69A -166.0(8) . . . . ?
Li4 O8 C67 C68 174.7(6) . . . . ?
Li4 C57 C62 C61 107.5(3) . . . . ?
Li4 C57 C58 C59 -111.5(3) . . . . ?
Li4 C51 C56 C55 -116.7(4) . . . . ?
Li4 C51 C56 C55A -121.2(8) . . . . ?
Li4 C51 C52 C53 101.1(8) . . . . ?
Li4 C51 C52A C53A 117(2) . . . . ?
C69 C68 C67 O8 -28.4(9) . . . . ?
C70A O8 C67A C68A -26.0(14) . . . . ?
C67 O8 C70 C69 24.1(9) . . . . ?
O16A C152 C1G C1F -19(2) . . . . ?
O16A C1E C1F C1G 35(3) . . . . ?
C152 O16A C1E C1F -52(2) . . . . ?
C1E O16A C152 C1G 48(2) . . . . ?
C1E C1F C1G C152 -11(3) . . . . ?
C151 O15 C1C C1B -24.6(13) . . . . ?
C151 C1A C1B C1C -56.0(17) . . . . ?
C1A C1B C1C O15 50.8(15) . . . . ?
C1C O15 C151 C1A -11.0(14) . . . . ?
C52A C51 C56 C55A -12.8(16) . . . . ?
C52A C53A C54A C55A 10(4) . . . . ?
C53A C54A C55A C56 -9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.554 0.500 0.000 1887.7 457.4 ?
2 -0.061 0.228 0.520 8.9 0.0 ?
3 0.061 0.772 0.480 8.9 0.0 ?
4 0.439 0.263 0.523 9.7 0.0 ?
5 0.561 0.737 0.477 9.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.872
####################################################################### 
# 
# 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_23eh145_amb-1106
_database_code_depnum_ccdc_archive 'CCDC 2326101'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H90 Li4 N2 Ni2 O6'
_chemical_formula_sum            'C76 H90 Li4 N2 Ni2 O6'
_chemical_formula_weight         1272.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168  H208  Li8  N4  Ni4  O16  '
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.77390(10)
_cell_length_b                   19.3181(2)
_cell_length_c                   14.30610(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.2280(10)
_cell_angle_gamma                90
_cell_volume                     3800.61(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    98531
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.6440
_cell_measurement_theta_min      2.2460
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.1270
0 1 0 0.0589
0 -1 0 0.0494
0 -1 1 0.1410
0 1 -1 0.0882
-1 -1 -1 0.0982
1 1 0 0.0775
-1 -1 0 0.0678
-1 -1 1 0.0901
1 1 -1 0.0943
0 0 -1 0.0947
1 0 1 0.1328
-1 0 -1 0.1054
-1 0 0 0.0742
1 0 0 0.0843
1 0 -1 0.0880
-1 1 1 0.0850
1 -1 -1 0.0722
1 -1 0 0.0678
-1 1 0 0.0738

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.108
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.9983 0.9985 -0.0380 -0.0044 -0.0483
0.0002 0.9983 0.0001 -0.0343 -0.0129 0.0004
-0.0002 -0.9983 -0.0001 0.0343 0.0129 -0.0004
-0.0003 -0.9982 0.9984 0.0306 0.0214 -0.0491
0.0003 0.9982 -0.9984 -0.0306 -0.0214 0.0491
-0.9985 -0.9980 -0.9986 0.0206 0.0512 0.0607
0.9986 0.9979 0.0001 -0.0168 -0.0597 -0.0120
-0.9986 -0.9979 -0.0001 0.0168 0.0597 0.0120
-0.9988 -0.9978 0.9984 0.0131 0.0682 -0.0367
0.9988 0.9978 -0.9984 -0.0131 -0.0682 0.0367
0.0001 -0.0001 -0.9985 0.0037 -0.0085 0.0487
0.9983 -0.0003 0.9985 0.0138 -0.0383 -0.0611
-0.9983 0.0003 -0.9985 -0.0138 0.0383 0.0611
-0.9985 0.0004 -0.0000 -0.0175 0.0468 0.0124
0.9985 -0.0004 0.0000 0.0175 -0.0468 -0.0124
0.9986 -0.0004 -0.9985 0.0212 -0.0553 0.0363
-0.9985 0.9987 0.9985 -0.0555 0.0424 -0.0359
0.9985 -0.9987 -0.9985 0.0555 -0.0424 0.0359
0.9983 -0.9986 -0.0001 0.0518 -0.0339 -0.0128
-0.9983 0.9986 0.0001 -0.0518 0.0339 0.0128

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            225483
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.222
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -18.00   0.50    2.30    --  -13.54 132.00  55.00  114
  2  ω    -79.00 -21.00   0.50    2.30    --  -13.54 138.00-128.00  116
  3  ω     -8.00  90.00   0.50    2.30    --   13.07  57.00 -30.00  196
  4  ω    -25.00  67.00   0.50    2.30    --  -13.54  19.00  60.00  184
  5  ω    -90.00   8.00   0.50    2.30    --  -13.54 -57.00-180.00  196
  6  ω    -35.00  63.00   0.50    2.30    --  -13.54  57.00 -60.00  196
  7  ω    -25.00  67.00   0.50    2.30    --  -13.54  19.00 150.00  184
  8  ω    -78.00 -20.00   0.50    2.30    --  -13.54 136.00 -68.21  116
  9  ω    -19.00  29.00   0.50    2.30    --  -13.54 -99.00 -30.00   96
 10  ω    -78.00 -20.00   0.50    2.30    --  -13.54 136.00-178.94  116
 11  ω    -25.00  67.00   0.50    2.30    --  -13.54  19.00-120.00  184
 12  ω    -90.00   8.00   0.50    2.30    --  -13.54 -57.00  90.00  196
 13  ω    -68.00  28.00   0.50    2.30    --   13.07 -19.00-120.00  192
 14  ω    -62.00 -13.00   0.50    2.30    --   13.07   0.00-150.00   98
 15  ω    -62.00  88.00   0.50    2.30    --   13.07   0.00-180.00  300
 16  ω    -90.00   8.00   0.50    2.30    --  -13.54 -57.00   0.00  196
 17  ω    -81.00 -22.00   0.50    2.30    --  -13.54 141.00  32.71  118
 18  ω    -78.00 -20.00   0.50    2.30    --  -13.54 136.00  73.79  116
 19  ω    -25.00  67.00   0.50    2.30    --  -13.54  19.00  90.00  184
 20  ω    -67.00 -10.00   0.50    2.30    --  -13.54 120.00 147.03  114
 21  ω    -80.00 -21.00   0.50    2.30    --  -13.54 139.00  -8.69  118
 22  ω    -78.00 -20.00   0.50    2.30    --  -13.54 136.00  98.84  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0174821000
_diffrn_orient_matrix_UB_12      -0.0343759000
_diffrn_orient_matrix_UB_13      -0.0037168000
_diffrn_orient_matrix_UB_21      -0.0469031000
_diffrn_orient_matrix_UB_22      -0.0128947000
_diffrn_orient_matrix_UB_23      0.0085062000
_diffrn_orient_matrix_UB_31      -0.0124317000
_diffrn_orient_matrix_UB_32      0.0003886000
_diffrn_orient_matrix_UB_33      -0.0487816000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10010
_reflns_number_total             11310
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         11310
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.7017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C36A-C35 \\sim C36-C35
 with sigma of 0.01
 C37-C36 \\sim C37A-C36A
 with sigma of 0.01
 C38-C37 \\sim C38-C37A
 with sigma of 0.01
 C32A-C31 \\sim C32-C31
 with sigma of 0.01
 C33-C32 \\sim C33A-C32A
 with sigma of 0.01
 C34-C33 \\sim C34-C33A
 with sigma of 0.01
3. Rigid bond restraints
 C38, C37A, C37, C36A, C36, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
5. Others
 Sof(H38C)=Sof(H38D)=Sof(H35C)=Sof(H35D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=FVAR(1)
 Sof(H31C)=Sof(H31D)=Sof(H34C)=Sof(H34D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=
 Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(2)
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H34A)=Sof(H34B)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C28(H28A,H28B), C29(H29A,H29B), C27(H27A,H27B), C31(H31A,
 H31B), C31(H31C,H31D), C38(H38A,H38B), C38(H38C,H38D), C35(H35A,H35B),
 C35(H35C,H35D), C32(H32A,H32B), C34(H34A,H34B), C34(H34C,H34D), C33(H33A,H33B),
  C36(H36A,H36B), C37(H37A,H37B), C37A(H37C,H37D), C36A(H36C,H36D), C33A(H33C,
 H33D), C32A(H32C,H32D)
6.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C23(H23), C20(H20), C12(H12), C8(H8), C24(H24), C25(H25),
 C16(H16), C11(H11), C9(H9), C6(H6), C19(H19), C2(H2), C3(H3), C18(H18),
 C17(H17), C10(H10), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni 0.41098(2) 0.60148(2) 0.62471(2) 0.01782(5) Uani 1 1 d . . . . .
O1 O 0.35744(7) 0.75007(5) 0.49152(7) 0.0268(2) Uani 1 1 d . . . . .
O3 O 0.48081(8) 0.60277(5) 0.36127(7) 0.0267(2) Uani 1 1 d . . . . .
O2 O 0.15530(7) 0.71753(6) 0.57643(7) 0.0299(2) Uani 1 1 d . . . . .
N1 N 0.52392(8) 0.55556(6) 0.57584(7) 0.01938(19) Uani 1 1 d . . . . .
C13 C 0.54324(9) 0.59204(6) 0.64595(8) 0.0174(2) Uani 1 1 d . . . . .
C15 C 0.66375(9) 0.68310(7) 0.68963(8) 0.0217(2) Uani 1 1 d . . . . .
C7 C 0.35496(9) 0.65674(7) 0.72050(9) 0.0229(2) Uani 1 1 d . . . . .
C14 C 0.64170(9) 0.60610(6) 0.69655(8) 0.0187(2) Uani 1 1 d . . . . .
H14 H 0.692185 0.580436 0.662821 0.022 Uiso 1 1 calc R U . . .
C21 C 0.64476(9) 0.57972(6) 0.79704(8) 0.0193(2) Uani 1 1 d . . . . .
C26 C 0.72535(10) 0.54260(7) 0.83251(9) 0.0241(2) Uani 1 1 d . . . . .
H26 H 0.777951 0.534162 0.793850 0.029 Uiso 1 1 calc R U . . .
C22 C 0.56775(10) 0.59090(7) 0.85484(9) 0.0232(2) Uani 1 1 d . . . . .
H22 H 0.511693 0.615381 0.831477 0.028 Uiso 1 1 calc R U . . .
C23 C 0.57279(11) 0.56631(8) 0.94648(10) 0.0300(3) Uani 1 1 d . . . . .
H23 H 0.520407 0.574586 0.985465 0.036 Uiso 1 1 calc R U . . .
C20 C 0.60820(11) 0.73246(7) 0.73350(10) 0.0270(3) Uani 1 1 d . . . . .
H20 H 0.556586 0.717733 0.770108 0.032 Uiso 1 1 calc R U . . .
C12 C 0.30957(10) 0.62323(8) 0.79477(10) 0.0282(3) Uani 1 1 d . . . . .
H12 H 0.305850 0.574132 0.793893 0.034 Uiso 1 1 calc R U . . .
C8 C 0.35615(10) 0.72970(8) 0.72930(10) 0.0274(3) Uani 1 1 d . . . . .
H8 H 0.386780 0.755818 0.683010 0.033 Uiso 1 1 calc R U . . .
C1 C 0.29559(9) 0.57094(7) 0.54592(9) 0.0227(2) Uani 1 1 d . . . . .
C24 C 0.65375(12) 0.52981(8) 0.98131(10) 0.0327(3) Uani 1 1 d . . . . .
H24 H 0.656988 0.513281 1.043948 0.039 Uiso 1 1 calc R U . . .
C30 C 0.46201(10) 0.74949(7) 0.48564(10) 0.0268(3) Uani 1 1 d . . . . .
H30A H 0.487372 0.701570 0.489893 0.032 Uiso 1 1 calc R U . . .
H30B H 0.493781 0.777268 0.536851 0.032 Uiso 1 1 calc R U . . .
C25 C 0.72966(11) 0.51769(8) 0.92419(10) 0.0302(3) Uani 1 1 d . . . . .
H25 H 0.784937 0.492305 0.947460 0.036 Uiso 1 1 calc R U . . .
C16 C 0.73830(11) 0.70591(8) 0.63549(10) 0.0309(3) Uani 1 1 d . . . . .
H16 H 0.776670 0.673234 0.604371 0.037 Uiso 1 1 calc R U . . .
C11 C 0.27016(11) 0.65822(9) 0.86892(10) 0.0337(3) Uani 1 1 d . . . . .
H11 H 0.242055 0.632688 0.917303 0.040 Uiso 1 1 calc R U . . .
C9 C 0.31480(12) 0.76572(9) 0.80230(11) 0.0333(3) Uani 1 1 d . . . . .
H9 H 0.316448 0.814878 0.803449 0.040 Uiso 1 1 calc R U . . .
C6 C 0.23634(11) 0.52091(8) 0.58744(11) 0.0314(3) Uani 1 1 d . . . . .
H6 H 0.250260 0.509630 0.651425 0.038 Uiso 1 1 calc R U . . .
C19 C 0.62685(13) 0.80290(8) 0.72473(11) 0.0343(3) Uani 1 1 d . . . . .
H19 H 0.588088 0.835727 0.755120 0.041 Uiso 1 1 calc R U . . .
C2 C 0.26677(10) 0.58534(7) 0.45128(10) 0.0244(2) Uani 1 1 d . . . . .
H2 H 0.302050 0.619268 0.419132 0.029 Uiso 1 1 calc R U . . .
C3 C 0.18872(11) 0.55202(8) 0.40260(11) 0.0317(3) Uani 1 1 d . . . . .
H3 H 0.172764 0.563380 0.338976 0.038 Uiso 1 1 calc R U . . .
C18 C 0.70215(14) 0.82519(9) 0.67153(12) 0.0401(4) Uani 1 1 d . . . . .
H18 H 0.715760 0.873185 0.666046 0.048 Uiso 1 1 calc R U . . .
C17 C 0.75702(13) 0.77694(9) 0.62669(12) 0.0394(4) Uani 1 1 d . . . . .
H17 H 0.807984 0.791979 0.589495 0.047 Uiso 1 1 calc R U . . .
C28 C 0.39416(11) 0.82865(8) 0.37200(10) 0.0312(3) Uani 1 1 d . . . . .
H28A H 0.404928 0.874139 0.402720 0.037 Uiso 1 1 calc R U . . .
H28B H 0.380566 0.835757 0.303992 0.037 Uiso 1 1 calc R U . . .
C10 C 0.27154(12) 0.72983(10) 0.87276(10) 0.0357(3) Uani 1 1 d . . . . .
H10 H 0.243479 0.753799 0.922570 0.043 Uiso 1 1 calc R U . . .
C29 C 0.48063(12) 0.78101(9) 0.39094(12) 0.0347(3) Uani 1 1 d . . . . .
H29A H 0.542403 0.807319 0.393553 0.042 Uiso 1 1 calc R U . . .
H29B H 0.483045 0.744815 0.342130 0.042 Uiso 1 1 calc R U . . .
C27 C 0.31296(11) 0.78947(8) 0.41452(11) 0.0329(3) Uani 1 1 d . . . . .
H27A H 0.263961 0.821942 0.437303 0.039 Uiso 1 1 calc R U . . .
H27B H 0.280555 0.758185 0.367661 0.039 Uiso 1 1 calc R U . . .
C31 C 0.08820(12) 0.72366(9) 0.49546(11) 0.0359(3) Uani 1 1 d D U . . .
H31A H 0.119411 0.708765 0.438119 0.043 Uiso 0.773(8) 1 calc R U P A 1
H31B H 0.065997 0.772125 0.487198 0.043 Uiso 0.773(8) 1 calc R U P A 1
H31C H 0.111036 0.695725 0.442988 0.043 Uiso 0.227(8) 1 calc R U P A 2
H31D H 0.082931 0.772557 0.475094 0.043 Uiso 0.227(8) 1 calc R U P A 2
C5 C 0.15910(12) 0.48739(9) 0.54007(14) 0.0403(4) Uani 1 1 d . . . . .
H5 H 0.122607 0.453798 0.571590 0.048 Uiso 1 1 calc R U . . .
C4 C 0.13506(12) 0.50276(9) 0.44698(13) 0.0401(4) Uani 1 1 d . . . . .
H4 H 0.082501 0.479783 0.414225 0.048 Uiso 1 1 calc R U . . .
C38 C 0.58320(13) 0.60563(9) 0.34891(14) 0.0402(4) Uani 1 1 d D U . . .
H38A H 0.620365 0.578181 0.397171 0.048 Uiso 0.712(7) 1 calc R U P B 1
H38B H 0.607418 0.653894 0.350161 0.048 Uiso 0.712(7) 1 calc R U P B 1
H38C H 0.612435 0.563383 0.377780 0.048 Uiso 0.288(7) 1 calc R U P B 2
H38D H 0.609461 0.645454 0.385835 0.048 Uiso 0.288(7) 1 calc R U P B 2
C35 C 0.42953(17) 0.60103(10) 0.27045(12) 0.0455(4) Uani 1 1 d D U . . .
H35A H 0.386818 0.642118 0.263252 0.055 Uiso 0.712(7) 1 calc R U P B 1
H35B H 0.388008 0.559205 0.265669 0.055 Uiso 0.712(7) 1 calc R U P B 1
H35C H 0.402775 0.646686 0.250955 0.055 Uiso 0.288(7) 1 calc R U P B 2
H35D H 0.377854 0.565370 0.265952 0.055 Uiso 0.288(7) 1 calc R U P B 2
C32 C 0.0032(2) 0.6765(2) 0.5150(2) 0.0396(8) Uani 0.773(8) 1 d D U P A 1
H32A H 0.016379 0.627944 0.497555 0.048 Uiso 0.773(8) 1 calc R U P A 1
H32B H -0.057706 0.692251 0.481551 0.048 Uiso 0.773(8) 1 calc R U P A 1
C34 C 0.10312(13) 0.69054(14) 0.65316(12) 0.0529(5) Uani 1 1 d D U . . .
H34A H 0.111524 0.721748 0.707910 0.063 Uiso 0.773(8) 1 calc R U P A 1
H34B H 0.128898 0.644373 0.671522 0.063 Uiso 0.773(8) 1 calc R U P A 1
H34C H 0.145715 0.660665 0.693999 0.063 Uiso 0.227(8) 1 calc R U P A 2
H34D H 0.077843 0.728620 0.691216 0.063 Uiso 0.227(8) 1 calc R U P A 2
C33 C -0.00102(17) 0.68512(18) 0.62321(17) 0.0384(7) Uani 0.773(8) 1 d D U P A
1
H33A H -0.037008 0.727460 0.639246 0.046 Uiso 0.773(8) 1 calc R U P A 1
H33B H -0.031565 0.644463 0.651751 0.046 Uiso 0.773(8) 1 calc R U P A 1
C36 C 0.4986(3) 0.60028(19) 0.1943(2) 0.0452(8) Uani 0.712(7) 1 d D U P B 1
H36A H 0.509589 0.647252 0.169244 0.054 Uiso 0.712(7) 1 calc R U P B 1
H36B H 0.476680 0.568997 0.142492 0.054 Uiso 0.712(7) 1 calc R U P B 1
C37 C 0.5885(2) 0.57243(15) 0.24884(18) 0.0393(8) Uani 0.712(7) 1 d D U P B 1
H37A H 0.648639 0.586761 0.219297 0.047 Uiso 0.712(7) 1 calc R U P B 1
H37B H 0.586767 0.521271 0.252413 0.047 Uiso 0.712(7) 1 calc R U P B 1
Li2 Li 0.43793(17) 0.54169(12) 0.46132(16) 0.0240(4) Uani 1 1 d . . . . .
Li1 Li 0.28933(18) 0.69027(13) 0.57441(17) 0.0263(5) Uani 1 1 d . . . . .
C37A C 0.6188(6) 0.6115(5) 0.2559(5) 0.060(2) Uani 0.288(7) 1 d D U P B 2
H37C H 0.676712 0.582565 0.246074 0.072 Uiso 0.288(7) 1 calc R U P B 2
H37D H 0.629355 0.659824 0.235781 0.072 Uiso 0.288(7) 1 calc R U P B 2
C36A C 0.5233(7) 0.5799(6) 0.2160(7) 0.071(3) Uani 0.288(7) 1 d D U P B 2
H36C H 0.529519 0.528851 0.217025 0.085 Uiso 0.288(7) 1 calc R U P B 2
H36D H 0.512963 0.594285 0.149737 0.085 Uiso 0.288(7) 1 calc R U P B 2
C33A C 0.0254(6) 0.6515(5) 0.6095(6) 0.044(2) Uani 0.227(8) 1 d D U P A 2
H33C H -0.027992 0.644967 0.652206 0.052 Uiso 0.227(8) 1 calc R U P A 2
H33D H 0.048074 0.605593 0.588919 0.052 Uiso 0.227(8) 1 calc R U P A 2
C32A C -0.0079(7) 0.6978(9) 0.5236(11) 0.065(5) Uani 0.227(8) 1 d D U P A 2
H32C H -0.041700 0.670408 0.473114 0.077 Uiso 0.227(8) 1 calc R U P A 2
H32D H -0.050544 0.736183 0.541996 0.077 Uiso 0.227(8) 1 calc R U P A 2


_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 N1 1.9540(11) . ?
Ni1 C13 1.8390(12) . ?
Ni1 C7 1.9318(13) . ?
Ni1 C1 1.9857(13) . ?
Ni1 Li2 2.652(2) . ?
Ni1 Li1 2.476(2) . ?
O1 C30 1.4476(17) . ?
O1 C27 1.4464(16) . ?
O1 Li1 1.936(3) . ?
O3 C38 1.432(2) . ?
O3 C35 1.4439(19) . ?
O3 Li2 1.971(3) . ?
O2 C31 1.4456(18) . ?
O2 C34 1.443(2) . ?
O2 Li1 1.921(3) . ?
N1 C13 1.2422(16) . ?
N1 Li2 1.985(2) . ?
N1 Li2 2.030(3) 3_666 ?
C13 C14 1.5254(17) . ?
C15 C14 1.5225(17) . ?
C15 C20 1.394(2) . ?
C15 C16 1.3921(19) . ?
C7 C12 1.4190(19) . ?
C7 C8 1.415(2) . ?
C7 Li1 2.322(3) . ?
C14 H14 1.0000 . ?
C14 C21 1.5236(17) . ?
C21 C26 1.3930(18) . ?
C21 C22 1.3980(18) . ?
C26 H26 0.9500 . ?
C26 C25 1.3953(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.3924(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(2) . ?
C8 Li1 2.471(3) . ?
C1 C6 1.4168(19) . ?
C1 C2 1.4170(18) . ?
C1 Li2 2.428(3) . ?
C1 Li1 2.343(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.520(2) . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.403(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.4038(19) . ?
C2 Li2 2.500(3) . ?
C2 Li1 2.692(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.517(2) . ?
C28 C27 1.507(2) . ?
C10 H10 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.521(3) . ?
C31 C32A 1.491(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C37 1.574(3) . ?
C38 C37A 1.448(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.487(4) . ?
C35 C36A 1.598(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.562(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C33 1.477(3) . ?
C34 C33A 1.426(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.524(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Li2 Li2 2.555(5) 3_666 ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C36A 1.532(8) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C32A 1.568(9) . ?
C32A H32C 0.9900 . ?
C32A H32D 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
N1 Ni1 C1 106.85(5) . . ?
N1 Ni1 Li2 48.18(6) . . ?
N1 Ni1 Li1 138.58(6) . . ?
C13 Ni1 N1 38.08(5) . . ?
C13 Ni1 C7 111.67(5) . . ?
C13 Ni1 C1 144.89(5) . . ?
C13 Ni1 Li2 85.17(6) . . ?
C13 Ni1 Li1 139.87(7) . . ?
C7 Ni1 N1 149.60(5) . . ?
C7 Ni1 C1 103.18(5) . . ?
C7 Ni1 Li2 161.30(6) . . ?
C7 Ni1 Li1 62.13(7) . . ?
C1 Ni1 Li2 61.15(6) . . ?
C1 Ni1 Li1 62.22(7) . . ?
Li1 Ni1 Li2 99.88(8) . . ?
C30 O1 Li1 123.31(11) . . ?
C27 O1 C30 109.88(10) . . ?
C27 O1 Li1 125.56(11) . . ?
C38 O3 C35 108.96(14) . . ?
C38 O3 Li2 116.76(12) . . ?
C35 O3 Li2 119.22(12) . . ?
C31 O2 Li1 125.58(12) . . ?
C34 O2 C31 108.41(12) . . ?
C34 O2 Li1 115.63(12) . . ?
Ni1 N1 Li2 84.64(8) . . ?
Ni1 N1 Li2 137.48(9) . 3_666 ?
C13 N1 Ni1 65.94(7) . . ?
C13 N1 Li2 146.48(12) . . ?
C13 N1 Li2 133.61(11) . 3_666 ?
Li2 N1 Li2 79.05(11) . 3_666 ?
N1 C13 Ni1 75.98(8) . . ?
N1 C13 C14 128.94(11) . . ?
C14 C13 Ni1 155.06(9) . . ?
C20 C15 C14 121.50(12) . . ?
C16 C15 C14 120.09(12) . . ?
C16 C15 C20 118.35(13) . . ?
Ni1 C7 Li1 70.52(7) . . ?
C12 C7 Ni1 119.31(10) . . ?
C12 C7 Li1 129.46(11) . . ?
C8 C7 Ni1 127.62(10) . . ?
C8 C7 C12 113.02(12) . . ?
C8 C7 Li1 78.71(10) . . ?
C13 C14 H14 107.8 . . ?
C15 C14 C13 108.57(10) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C21 113.15(10) . . ?
C21 C14 C13 111.40(10) . . ?
C21 C14 H14 107.8 . . ?
C26 C21 C14 119.67(12) . . ?
C26 C21 C22 118.67(12) . . ?
C22 C21 C14 121.66(11) . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.72(13) . . ?
C25 C26 H26 119.6 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.33(13) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.51(14) . . ?
C24 C23 H23 119.7 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.29(14) . . ?
C19 C20 H20 119.4 . . ?
C7 C12 H12 118.1 . . ?
C11 C12 C7 123.76(15) . . ?
C11 C12 H12 118.1 . . ?
C7 C8 H8 118.1 . . ?
C7 C8 Li1 67.13(9) . . ?
C9 C8 C7 123.87(14) . . ?
C9 C8 H8 118.1 . . ?
C9 C8 Li1 132.40(12) . . ?
Li1 C8 H8 72.3 . . ?
Ni1 C1 Li2 73.09(7) . . ?
Ni1 C1 Li1 69.21(7) . . ?
C6 C1 Ni1 115.24(10) . . ?
C6 C1 Li2 123.41(11) . . ?
C6 C1 Li1 124.78(12) . . ?
C2 C1 Ni1 131.02(10) . . ?
C2 C1 C6 113.42(12) . . ?
C2 C1 Li2 76.12(9) . . ?
C2 C1 Li1 87.82(10) . . ?
Li1 C1 Li2 110.75(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.53(13) . . ?
C25 C24 H24 120.2 . . ?
O1 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
O1 C30 C29 105.48(11) . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.24(13) . . ?
C24 C25 H25 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.29(15) . . ?
C17 C16 H16 119.9 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.65(14) . . ?
C10 C11 H11 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.19(15) . . ?
C10 C9 H9 119.9 . . ?
C1 C6 H6 118.1 . . ?
C5 C6 C1 123.85(14) . . ?
C5 C6 H6 118.1 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.00(16) . . ?
C18 C19 H19 120.0 . . ?
C1 C2 H2 118.3 . . ?
C1 C2 Li2 70.50(9) . . ?
C1 C2 Li1 60.45(9) . . ?
C3 C2 C1 123.34(13) . . ?
C3 C2 H2 118.3 . . ?
C3 C2 Li2 124.55(11) . . ?
C3 C2 Li1 136.62(12) . . ?
Li2 C2 H2 75.8 . . ?
Li2 C2 Li1 98.20(9) . . ?
Li1 C2 H2 75.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.17(14) . . ?
C4 C3 H3 119.9 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.36(15) . . ?
C17 C18 H18 120.3 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.69(15) . . ?
C18 C17 H17 119.7 . . ?
H28A C28 H28B 109.2 . . ?
C29 C28 H28A 111.3 . . ?
C29 C28 H28B 111.3 . . ?
C27 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
C27 C28 C29 102.49(12) . . ?
C11 C10 C9 118.46(14) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C30 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C28 C29 C30 103.41(12) . . ?
C28 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.0 . . ?
O1 C27 C28 106.23(12) . . ?
O1 C27 H27A 110.5 . . ?
O1 C27 H27B 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
O2 C31 H31A 110.6 . . ?
O2 C31 H31B 110.6 . . ?
O2 C31 H31C 110.3 . . ?
O2 C31 H31D 110.3 . . ?
O2 C31 C32 105.54(18) . . ?
O2 C31 C32A 107.1(5) . . ?
H31A C31 H31B 108.8 . . ?
H31C C31 H31D 108.6 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C32A C31 H31C 110.3 . . ?
C32A C31 H31D 110.3 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.24(15) . . ?
C4 C5 H5 119.9 . . ?
C3 C4 C5 118.96(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
O3 C38 H38A 111.5 . . ?
O3 C38 H38B 111.5 . . ?
O3 C38 H38C 107.3 . . ?
O3 C38 H38D 107.3 . . ?
O3 C38 C37 101.14(17) . . ?
O3 C38 C37A 120.2(4) . . ?
H38A C38 H38B 109.4 . . ?
H38C C38 H38D 106.9 . . ?
C37 C38 H38A 111.5 . . ?
C37 C38 H38B 111.5 . . ?
C37A C38 H38C 107.3 . . ?
C37A C38 H38D 107.3 . . ?
O3 C35 H35A 109.4 . . ?
O3 C35 H35B 109.4 . . ?
O3 C35 H35C 112.8 . . ?
O3 C35 H35D 112.8 . . ?
O3 C35 C36 111.0(2) . . ?
O3 C35 C36A 94.4(4) . . ?
H35A C35 H35B 108.0 . . ?
H35C C35 H35D 110.3 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C36A C35 H35C 112.8 . . ?
C36A C35 H35D 112.8 . . ?
C31 C32 H32A 111.6 . . ?
C31 C32 H32B 111.6 . . ?
C31 C32 C33 101.0(2) . . ?
H32A C32 H32B 109.4 . . ?
C33 C32 H32A 111.6 . . ?
C33 C32 H32B 111.6 . . ?
O2 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
O2 C34 H34C 110.8 . . ?
O2 C34 H34D 110.8 . . ?
O2 C34 C33 108.79(15) . . ?
H34A C34 H34B 108.3 . . ?
H34C C34 H34D 108.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C33A C34 O2 104.6(4) . . ?
C33A C34 H34C 110.8 . . ?
C33A C34 H34D 110.8 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C34 C33 C32 101.8(2) . . ?
C34 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C35 C36 H36A 111.9 . . ?
C35 C36 H36B 111.9 . . ?
C35 C36 C37 99.4(2) . . ?
H36A C36 H36B 109.6 . . ?
C37 C36 H36A 111.9 . . ?
C37 C36 H36B 111.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 C38 104.1(2) . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 109.0 . . ?
O3 Li2 Ni1 116.22(10) . . ?
O3 Li2 N1 109.22(12) . . ?
O3 Li2 N1 105.74(11) . 3_666 ?
O3 Li2 C1 120.40(11) . . ?
O3 Li2 C2 94.39(10) . . ?
O3 Li2 Li2 118.12(16) . 3_666 ?
N1 Li2 Ni1 47.19(6) . . ?
N1 Li2 Ni1 133.25(11) 3_666 . ?
N1 Li2 N1 100.95(11) . 3_666 ?
N1 Li2 C1 91.04(10) . . ?
N1 Li2 C1 125.05(12) 3_666 . ?
N1 Li2 C2 123.66(11) 3_666 . ?
N1 Li2 C2 121.25(11) . . ?
N1 Li2 Li2 49.70(8) 3_666 3_666 ?
N1 Li2 Li2 51.25(8) . 3_666 ?
C1 Li2 Ni1 45.76(5) . . ?
C1 Li2 C2 33.38(5) . . ?
C1 Li2 Li2 118.05(14) . 3_666 ?
C2 Li2 Ni1 74.07(7) . . ?
C2 Li2 Li2 147.49(16) . 3_666 ?
Li2 Li2 Ni1 90.93(11) 3_666 . ?
Ni1 Li1 C2 73.73(7) . . ?
O1 Li1 Ni1 104.36(11) . . ?
O1 Li1 C7 122.71(13) . . ?
O1 Li1 C8 101.33(11) . . ?
O1 Li1 C1 117.18(12) . . ?
O1 Li1 C2 95.20(10) . . ?
O2 Li1 Ni1 145.13(13) . . ?
O2 Li1 O1 110.17(12) . . ?
O2 Li1 C7 112.87(12) . . ?
O2 Li1 C8 102.22(11) . . ?
O2 Li1 C1 108.49(12) . . ?
O2 Li1 C2 98.08(11) . . ?
C7 Li1 Ni1 47.35(6) . . ?
C7 Li1 C8 34.16(6) . . ?
C7 Li1 C1 82.29(9) . . ?
C7 Li1 C2 113.81(10) . . ?
C8 Li1 Ni1 75.00(7) . . ?
C8 Li1 C2 147.38(11) . . ?
C1 Li1 Ni1 48.56(6) . . ?
C1 Li1 C8 116.33(10) . . ?
C1 Li1 C2 31.73(5) . . ?
C38 C37A H37C 113.8 . . ?
C38 C37A H37D 113.8 . . ?
C38 C37A C36A 89.0(6) . . ?
H37C C37A H37D 111.0 . . ?
C36A C37A H37C 113.8 . . ?
C36A C37A H37D 113.8 . . ?
C35 C36A H36C 108.6 . . ?
C35 C36A H36D 108.6 . . ?
C37A C36A C35 114.7(6) . . ?
C37A C36A H36C 108.6 . . ?
C37A C36A H36D 108.6 . . ?
H36C C36A H36D 107.6 . . ?
C34 C33A H33C 111.2 . . ?
C34 C33A H33D 111.2 . . ?
C34 C33A C32A 102.7(8) . . ?
H33C C33A H33D 109.1 . . ?
C32A C33A H33C 111.2 . . ?
C32A C33A H33D 111.2 . . ?
C31 C32A C33A 100.2(7) . . ?
C31 C32A H32C 111.7 . . ?
C31 C32A H32D 111.7 . . ?
C33A C32A H32C 111.7 . . ?
C33A C32A H32D 111.7 . . ?
H32C C32A H32D 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 N1 C13 C14 -178.94(14) . . . . ?
Ni1 C13 C14 C15 -60.5(2) . . . . ?
Ni1 C13 C14 C21 64.8(2) . . . . ?
Ni1 C7 C12 C11 177.61(11) . . . . ?
Ni1 C7 C8 C9 -178.92(11) . . . . ?
Ni1 C7 C8 Li1 54.33(11) . . . . ?
Ni1 C1 C6 C5 -172.39(14) . . . . ?
Ni1 C1 C2 C3 171.42(11) . . . . ?
Ni1 C1 C2 Li2 52.26(12) . . . . ?
Ni1 C1 C2 Li1 -59.74(12) . . . . ?
O1 C30 C29 C28 27.72(16) . . . . ?
O3 C38 C37 C36 38.2(2) . . . . ?
O3 C38 C37A C36A -23.5(9) . . . . ?
O3 C35 C36 C37 22.1(3) . . . . ?
O3 C35 C36A C37A -34.9(10) . . . . ?
O2 C31 C32 C33 34.6(3) . . . . ?
O2 C31 C32A C33A -22.0(13) . . . . ?
O2 C34 C33 C32 26.4(3) . . . . ?
O2 C34 C33A C32A -40.1(10) . . . . ?
N1 Ni1 C13 C14 178.0(3) . . . . ?
N1 C13 C14 C15 117.11(14) . . . . ?
N1 C13 C14 C21 -117.65(14) . . . . ?
C13 C14 C21 C26 134.75(12) . . . . ?
C13 C14 C21 C22 -44.29(16) . . . . ?
C15 C14 C21 C26 -102.60(13) . . . . ?
C15 C14 C21 C22 78.36(15) . . . . ?
C15 C20 C19 C18 -0.1(2) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C7 Ni1 C13 N1 176.14(7) . . . . ?
C7 Ni1 C13 C14 -5.8(2) . . . . ?
C7 C12 C11 C10 1.5(2) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C14 C15 C20 C19 -178.11(12) . . . . ?
C14 C15 C16 C17 178.12(13) . . . . ?
C14 C21 C26 C25 -179.75(12) . . . . ?
C14 C21 C22 C23 -179.82(12) . . . . ?
C21 C26 C25 C24 -0.2(2) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C26 C21 C22 C23 1.13(19) . . . . ?
C22 C21 C26 C25 -0.68(19) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C20 C15 C14 C13 66.15(14) . . . . ?
C20 C15 C14 C21 -58.06(16) . . . . ?
C20 C15 C16 C17 0.7(2) . . . . ?
C20 C19 C18 C17 0.9(2) . . . . ?
C12 C7 C8 C9 -1.5(2) . . . . ?
C12 C7 C8 Li1 -128.27(13) . . . . ?
C12 C11 C10 C9 -1.3(2) . . . . ?
C8 C7 C12 C11 0.0(2) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C1 Ni1 C13 N1 3.62(13) . . . . ?
C1 Ni1 C13 C14 -178.33(18) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C30 O1 C27 C28 -13.44(16) . . . . ?
C16 C15 C14 C13 -111.20(13) . . . . ?
C16 C15 C14 C21 124.59(13) . . . . ?
C16 C15 C20 C19 -0.7(2) . . . . ?
C6 C1 C2 C3 -1.6(2) . . . . ?
C6 C1 C2 Li2 -120.73(13) . . . . ?
C6 C1 C2 Li1 127.27(14) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C19 C18 C17 C16 -0.9(3) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C29 C28 C27 O1 30.21(16) . . . . ?
C27 O1 C30 C29 -9.13(16) . . . . ?
C27 C28 C29 C30 -35.06(16) . . . . ?
C31 O2 C34 C33 -5.0(3) . . . . ?
C31 O2 C34 C33A 27.0(5) . . . . ?
C31 C32 C33 C34 -36.5(4) . . . . ?
C38 O3 C35 C36 2.0(2) . . . . ?
C38 O3 C35 C36A 16.6(4) . . . . ?
C38 C37A C36A C35 34.8(10) . . . . ?
C35 O3 C38 C37 -24.38(18) . . . . ?
C35 O3 C38 C37A 4.6(5) . . . . ?
C35 C36 C37 C38 -35.9(3) . . . . ?
C34 O2 C31 C32 -19.5(2) . . . . ?
C34 O2 C31 C32A -1.3(8) . . . . ?
C34 C33A C32A C31 38.2(14) . . . . ?
Li2 Ni1 C13 N1 -12.25(8) . . . . ?
Li2 Ni1 C13 C14 165.8(2) . . . . ?
Li2 O3 C38 C37 114.31(15) . . . . ?
Li2 O3 C38 C37A 143.3(5) . . . . ?
Li2 O3 C35 C36 -135.57(19) . . . . ?
Li2 O3 C35 C36A -120.9(4) . . . . ?
Li2 N1 C13 Ni1 30.8(2) . . . . ?
Li2 N1 C13 Ni1 -133.59(14) 3_666 . . . ?
Li2 N1 C13 C14 -148.19(18) . . . . ?
Li2 N1 C13 C14 47.5(2) 3_666 . . . ?
Li2 C1 C6 C5 -86.65(19) . . . . ?
Li2 C1 C2 C3 119.16(15) . . . . ?
Li2 C1 C2 Li1 -112.00(9) . . . . ?
Li2 C2 C3 C4 88.67(19) . . . . ?
Li1 Ni1 C13 N1 -111.86(11) . . . . ?
Li1 Ni1 C13 C14 66.2(2) . . . . ?
Li1 O1 C30 C29 158.69(13) . . . . ?
Li1 O1 C27 C28 179.08(13) . . . . ?
Li1 O2 C31 C32 123.5(2) . . . . ?
Li1 O2 C31 C32A 141.7(8) . . . . ?
Li1 O2 C34 C33 -152.2(2) . . . . ?
Li1 O2 C34 C33A -120.1(5) . . . . ?
Li1 C7 C12 C11 -94.29(19) . . . . ?
Li1 C7 C8 C9 126.75(15) . . . . ?
Li1 C8 C9 C10 90.5(2) . . . . ?
Li1 C1 C6 C5 106.26(19) . . . . ?
Li1 C1 C2 C3 -128.84(14) . . . . ?
Li1 C1 C2 Li2 112.00(9) . . . . ?
Li1 C2 C3 C4 -80.1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 301.5 83.6 ?
2 0.500 0.000 0.500 301.5 83.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.882
