#------------------------------------------------------------------------------
#$Date: 2022-04-12 01:18:21 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566780
loop_
_publ_author_name
'Somerville, Rosie J.'
'Campos, Jesús'
'Carmona, Ernesto'
'Grabowsky, Simon'
'Malaspina, Lorraine A.'
'Balcells, David'
'Hevia, Eva'
'Nova, Ainara'
'Pérez-Jiménez, Marina'
'Borys, Andryj M.'
_publ_section_title
;
 Unmasking the constitution and bonding of the proposed lithium nickelate
 “Li3NiPh3(solv)3”: Revealing the hidden C6H4 ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01244H
_journal_year                    2022
_chemical_formula_moiety         '2(C32 H46 Na2 Ni O3)'
_chemical_formula_sum            'C64 H92 Na4 Ni2 O6'
_chemical_formula_weight         1166.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.1210(10)
_cell_angle_beta                 90.4700(10)
_cell_angle_gamma                109.7120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.66550(10)
_cell_length_b                   12.7905(2)
_cell_length_c                   22.7870(2)
_cell_measurement_reflns_used    69243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.036
_cell_measurement_theta_min      3.792
_cell_volume                     3088.75(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  -4.00   0.50    0.60    --  -21.00 113.00  57.00  116
  2  ω     26.00  89.00   0.50    0.60    --   47.78-113.00 -34.00  126
  3  ω     42.00 109.00   0.50    3.00    --  113.25-113.00 -34.00  134
  4  ω    102.00 177.00   0.50    3.00    --  113.25 113.00  57.00  150
  5  ω    -36.00  52.00   0.50    0.60    --  -21.00  57.00  30.00  176
  6  ω    -93.00  -8.00   0.50    0.60    --  -21.00 -45.00  90.00  170
  7  ω     -4.00  28.00   0.50    0.60    --   28.00  97.00  99.55   64
  8  ω     -3.00  31.00   0.50    0.60    --   28.00  95.00-164.03   68
  9  ω      0.00  43.00   0.50    0.60    --   28.00  89.00 -78.71   86
 10  ω      5.00  34.00   0.50    0.60    --   36.00  94.00  96.18   58
 11  ω     13.00  43.00   0.50    0.60    --   40.00  86.00-148.92   60
 12  ω     10.00  41.00   0.50    0.60    --   40.00  92.00 -40.98   62
 13  ω    -24.00  63.00   0.50    0.60    --   47.78 -57.00  30.00  174
 14  ω     34.00  96.00   0.50    0.60    --   47.78-125.00 -90.00  124
 15  ω     26.00 121.00   0.50    0.60    --   48.00  76.00-120.52  190
 16  ω     30.00 125.00   0.50    0.60    --   52.00  76.00  14.54  190
 17  ω     30.00 125.00   0.50    0.60    --   52.00  76.00  94.04  190
 18  ω     34.00 129.00   0.50    0.60    --   56.00  76.00 -18.69  190
 19  ω     33.00 129.00   0.50    0.60    --   56.00  77.00 124.61  192
 20  ω     37.00 132.00   0.50    0.60    --   60.00  77.00  47.49  190
 21  ω     37.00 132.00   0.50    0.60    --   60.00  77.00-103.74  190
 22  ω     39.00 132.00   0.50    0.60    --   60.00  73.00 -40.54  186
 23  ω     41.00 137.00   0.50    0.60    --   64.00  77.00 152.01  192
 24  ω     42.00 137.00   0.50    0.60    --   64.00  76.00  75.08  190
 25  ω     45.00 140.00   0.50    0.60    --   68.00  77.00 -78.63  190
 26  ω     46.00 140.00   0.50    0.60    --   68.00  76.00-166.81  188
 27  ω     46.00 140.00   0.50    0.60    --   68.00  75.00  -0.41  188
 28  ω     45.00 140.00   0.50    0.60    --   68.00  77.00 106.04  190
 29  ω     46.00 140.00   0.50    0.60    --   68.00  75.00 163.64  188
 30  ω     46.00 140.00   0.50    0.60    --   68.00  76.00 -98.24  188
 31  ω     54.00 145.00   0.50    0.60    --   72.00  65.00  91.61  182
 32  ω     49.00 145.00   0.50    0.60    --   72.00  77.00-152.32  192
 33  ω     54.00 149.00   0.50    0.60    --   76.00  76.00  23.92  190
 34  ω     53.00 149.00   0.50    0.60    --   76.00  77.00 -46.99  192
 35  ω     60.00 153.00   0.50    0.60    --   80.00  70.00 156.75  186
 36  ω     71.00 161.00   0.50    3.00    --   88.00  62.00 -90.11  180
 37  ω     78.00 165.00   0.50    3.00    --   92.00  51.00-110.30  174
 38  ω     76.00 164.00   0.50    3.00    --   92.00  60.00 -23.56  176
 39  ω     78.00 169.00   0.50    3.00    --   96.00  65.00 -81.12  182
 40  ω    139.00 169.00   0.50    3.00    --   96.00  63.00  29.81   60
 41  ω     79.00 114.00   0.50    3.00    --   96.00  63.00  29.81   70
 42  ω    139.00 169.00   0.50    3.00    --   96.00  69.00  50.21   60
 43  ω     77.00 107.00   0.50    3.00    --   96.00  69.00  50.21   60
 44  ω     84.00 130.00   0.50    3.00    --  100.00  66.00 -31.70   92
 45  ω     44.00 100.00   0.50    3.00    --  113.25 -94.00  60.00  112
 46  ω     42.00  99.00   0.50    3.00    --  113.25-125.00 -90.00  114
 47  ω     77.00 106.00   0.50    3.00    --  113.25 -94.00   0.00   58
 48  ω     42.00  86.00   0.50    3.00    --  113.25 -77.00 -60.00   88
 49  ω    128.00 164.00   0.50    3.00    --  113.25  61.00-180.00   72
 50  ω     97.00 123.00   0.50    3.00    --  113.25  61.00-180.00   52
 51  ω     43.00  95.00   0.50    3.00    --  113.25 -77.00   0.00  104
 52  ω     81.00 106.00   0.50    3.00    --  113.25 -94.00-180.00   50
 53  ω     91.00 129.00   0.50    3.00    --  113.25  77.00 -90.00   76
 54  ω    133.00 165.00   0.50    3.00    --  113.25  77.00 -90.00   64
 55  ω     43.00  98.00   0.50    3.00    --  113.25 -94.00 150.00  110
 56  ω     97.00 175.00   0.50    3.00    --  113.25  61.00  60.00  156
 57  ω    139.00 176.00   0.50    3.00    --  113.25  77.00  60.00   74
 58  ω     91.00 130.00   0.50    3.00    --  113.25  77.00  60.00   78
 59  ω     98.00 137.00   0.50    3.00    --  113.25  61.00-150.00   78
 60  ω     44.00  70.00   0.50    3.00    --  113.25 -94.00-180.00   52
 61  ω     97.00 155.00   0.50    3.00    --  113.25  61.00 120.00  116
 62  ω    145.00 175.00   0.50    3.00    --  113.25  77.00 150.00   60
 63  ω    149.00 177.00   0.50    3.00    --  113.25  77.00 -30.00   56
 64  ω     91.00 136.00   0.50    3.00    --  113.25  77.00 150.00   90
 65  ω     91.00 172.00   0.50    3.00    --  113.25  77.00   0.00  162
 66  ω     91.00 126.00   0.50    3.00    --  113.25  77.00 -30.00   70
 67  ω    139.00 177.00   0.50    3.00    --  113.25  77.00 120.00   76
 68  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 120.00  128
 69  ω     91.00 119.00   0.50    3.00    --  113.25  77.00 120.00   56
 70  ω    126.00 177.00   0.50    3.00    --  113.25  77.00  90.00  102
 71  ω     42.00 103.00   0.50    3.00    --  113.25-125.00  30.00  122
 72  ω    102.00 149.00   0.50    3.00    --  113.25 125.00-180.00   94
 73  ω     91.00 122.00   0.50    3.00    --  113.25  77.00  90.00   62
 74  ω     42.00 108.00   0.50    3.00    --  113.25-106.00 -78.64  132
 75  ω     43.00 106.00   0.50    3.00    --  113.25 -94.00  90.00  126
 76  ω     92.00 176.00   0.50    3.00    --  113.25  77.00 -60.00  168
 77  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 -60.00  128
 78  ω     44.00 106.00   0.50    3.00    --  113.25 -94.00-150.00  124
 79  ω     97.00 174.00   0.50    3.00    --  113.25  61.00-120.00  154
 80  ω     97.00 163.00   0.50    3.00    --  113.25  61.00 150.00  132
 81  ω     92.00 147.00   0.50    3.00    --  113.25  77.00  30.00  110
 82  ω     98.00 155.00   0.50    3.00    --  113.25  61.00   0.00  114
 83  ω    130.00 156.00   0.50    3.00    --  113.25  77.00-150.00   52
 84  ω     98.00 156.00   0.50    3.00    --  113.25  61.00 -90.00  116
 85  ω    103.00 167.00   0.50    3.00    --  113.25 125.00 -60.00  128
 86  ω     94.00 136.00   0.50    3.00    --  113.25  77.00-120.00   84
 87  ω     91.00 122.00   0.50    3.00    --  113.25  77.00-150.00   62
 88  ω     97.00 159.00   0.50    3.00    --  113.25  61.00 -60.00  124
 89  ω    127.00 169.00   0.50    3.00    --  113.25  61.00  30.00   84
 90  ω    135.00 173.00   0.50    3.00    --  113.25  77.00-180.00   76
 91  ω     97.00 124.00   0.50    3.00    --  113.25  61.00  30.00   54
 92  ω     91.00 130.00   0.50    3.00    --  113.25  77.00-180.00   78
 93  ω     97.00 156.00   0.50    3.00    --  113.25  61.00  90.00  118
;
_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      0.0420428
_diffrn_orient_matrix_UB_12      0.0217002
_diffrn_orient_matrix_UB_13      0.0675366
_diffrn_orient_matrix_UB_21      -0.134514
_diffrn_orient_matrix_UB_22      -0.0450769
_diffrn_orient_matrix_UB_23      0.0134913
_diffrn_orient_matrix_UB_31      0.0035545
_diffrn_orient_matrix_UB_32      -0.122777
_diffrn_orient_matrix_UB_33      -0.0128447
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            112942
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        65.529
_diffrn_reflns_theta_max         65.529
_diffrn_reflns_theta_min         3.804
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.038
_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     1068
_refine_ls_number_reflns         10643
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²+1.7745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0
_reflns_number_gt                9836
_reflns_number_total             10643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01244h5.cif
_cod_data_source_block           21EH072_AMB-438
_cod_database_code               1566780
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.854
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
        2. Rigid bond restraints
 C43A, C42A, C44A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C29, C30, C30A, O3
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C27A, C28, C26A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
        3. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.2
Uanis(C29) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C59A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35A) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C61A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        4. Others
 Sof(Ni2A)=Sof(H53C)=Sof(H53D)=Sof(H60D)=Sof(H60C)=Sof(H64C)=Sof(H64D)=
 Sof(H62C)=Sof(H62D)=Sof(H58C)=Sof(H58D)=Sof(C45A)=Sof(H45A)=Sof(C50A)=
 Sof(H50A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(C49A)=Sof(H49A)=Sof(C46A)=Sof(H46A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=
 Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C59A)=
 Sof(H59C)=Sof(H59D)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C39A)=Sof(Na4A)=
 Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C63A)=
 Sof(H63D)=Sof(H63C)=Sof(O6A)=1-FVAR(1)
 Sof(Ni2)=Sof(Na4)=Sof(O6)=Sof(C39)=Sof(C43)=Sof(H43)=Sof(C42)=Sof(H42)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C34)=Sof(H34)=Sof(C40)=Sof(H40)=Sof(C46)=
 Sof(H46)=Sof(C44)=Sof(H44)=Sof(C35)=Sof(H35)=Sof(C33)=Sof(C45)=Sof(H45)=
 Sof(H53A)=Sof(H53B)=Sof(C41)=Sof(H41)=Sof(C38)=Sof(H38)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H60A)=Sof(H60B)=Sof(C37)=Sof(H37)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H64B)=Sof(H64A)=
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C36)=Sof(H36)=Sof(H62A)=Sof(H62B)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(H28D)=Sof(H28C)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(H28B)=Sof(H28A)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(H32C)=Sof(H32D)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=
 Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(3)
 Sof(H32A)=Sof(H32B)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=FVAR(3)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C24A)=
 Sof(H24C)=Sof(H24D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(O1A)=1-FVAR(4)
 Sof(O1)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23C)=Sof(H23D)=FVAR(4)
 Sof(H8B)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=1-FVAR(5)
 Sof(H8A)=Sof(C12)=Sof(H12)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11)=Sof(C10)=
 Sof(H10)=FVAR(5)
        5.a Ternary CH refined with riding coordinates:
 C14(H14), C13(H13), C8(H8A), C8(H8B), C46(H46), C45(H45), C45A(H45A),
 C46A(H46A)
        5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C15(H15A,H15B), C16(H16A,H16B), C56(H56A,
 H56B), C25(H25A,H25B), C25(H25C,H25D), C57(H57A,H57B), C53(H53A,H53B),
 C53(H53C,H53D), C47(H47A,H47B), C51(H51A,H51B), C60(H60A,H60B), C60(H60D,H60C),
  C48(H48A,H48B), C52(H52A,H52B), C64(H64B,H64A), C64(H64C,H64D), C32(H32A,
 H32B), C32(H32C,H32D), C63(H63A,H63B), C55(H55A,H55B), C62(H62A,H62B),
 C62(H62C,H62D), C61(H61A,H61B), C29(H29A,H29B), C29(H29C,H29D), C54(H54A,H54B),
  C28(H28D,H28C), C28(H28B,H28A), C58(H58A,H58B), C58(H58C,H58D), C30(H30A,
 H30B), C27(H27A,H27B), C21(H21A,H21B), C59(H59A,H59B), C26(H26A,H26B),
 C24(H24A,H24B), C22(H22A,H22B), C23A(H23A,H23B), C31(H31A,H31B), C47A(H47C,
 H47D), C52A(H52C,H52D), C48A(H48C,H48D), C55A(H55C,H55D), C54A(H54C,H54D),
 C26A(H26C,H26D), C59A(H59C,H59D), C30A(H30C,H30D), C31A(H31C,H31D), C23(H23C,
 H23D), C22A(H22C,H22D), C24A(H24C,H24D), C21A(H21C,H21D), C27A(H27C,H27D),
 C56A(H56C,H56D), C51A(H51C,H51D), C61A(H61C,H61D), C63A(H63D,H63C)
        5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C18(H18), C43(H43), C17(H17), C42(H42), C5(H5), C3(H3),
 C12(H12), C4(H4), C34(H34), C40(H40), C9(H9), C44(H44), C35(H35), C41(H41),
 C38(H38), C11(H11), C10(H10), C37(H37), C50(H50), C49(H49), C36(H36),
 C50A(H50A), C49A(H49A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A), C34A(H34A),
 C38A(H38A), C37A(H37A), C36A(H36A), C35A(H35A)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.02130(3) 0.66053(3) 0.54540(2) 0.03500(9) Uani 1 1 d . . . . .
Ni2 Ni 0.41918(3) 0.60318(3) 0.96979(2) 0.03738(13) Uani 0.7924(10) 1 d . . P A
1
Na1 Na 0.09978(7) 0.56574(6) 0.44533(3) 0.04062(17) Uani 1 1 d . . . . .
Na3 Na 0.63433(6) 0.63237(6) 1.03744(3) 0.04270(18) Uani 1 1 d . . . . .
Na4 Na 0.4073(3) 0.6884(3) 0.85611(15) 0.0449(4) Uani 0.7924(10) 1 d . . P A 1
Na2 Na 0.09945(9) 0.87572(7) 0.63970(4) 0.0648(3) Uani 1 1 d . . . . .
O4 O 0.81090(13) 0.78484(14) 1.07449(7) 0.0563(4) Uani 1 1 d . . . . .
O5 O 0.44932(15) 0.72785(15) 0.76377(7) 0.0606(4) Uani 1 1 d . . . . .
O6 O 0.2909(4) 0.8012(4) 0.8845(2) 0.0567(8) Uani 0.7924(10) 1 d . . P A 1
O2 O 0.25287(19) 0.98698(14) 0.71261(8) 0.0754(5) Uani 1 1 d . . . . .
O3 O -0.0035(2) 1.00313(16) 0.64906(8) 0.0861(6) Uani 1 1 d . U . . .
C1 C 0.15110(17) 0.75050(16) 0.54248(8) 0.0388(4) Uani 1 1 d . . . . .
C14 C -0.10952(17) 0.62415(16) 0.46526(8) 0.0391(4) Uani 1 1 d . . . . .
H14 H -0.098796 0.557515 0.435193 0.047 Uiso 1 1 calc R U . . .
O1 O 0.2130(5) 0.6566(4) 0.3771(2) 0.0567(11) Uani 0.637(5) 1 d . . P B 1
C13 C -0.19233(17) 0.59062(16) 0.50975(8) 0.0386(4) Uani 1 1 d . . . . .
H13 H -0.226768 0.505475 0.504182 0.046 Uiso 1 1 calc R U . . .
C7 C -0.02557(17) 0.66605(17) 0.63202(8) 0.0407(4) Uani 1 1 d . . . . .
C20 C -0.28032(17) 0.65149(17) 0.53501(9) 0.0418(4) Uani 1 1 d . . . . .
H20A H -0.233025 0.734463 0.551727 0.05 Uiso 1 1 calc R U . . .
H20B H -0.317342 0.621038 0.569064 0.05 Uiso 1 1 calc R U . . .
C2 C 0.25234(18) 0.72347(17) 0.56033(9) 0.0439(4) Uani 1 1 d . . . . .
H2 H 0.235813 0.653909 0.572115 0.053 Uiso 1 1 calc R U . . .
C19 C -0.38479(19) 0.63828(19) 0.48796(10) 0.0488(5) Uani 1 1 d . . . . .
H19A H -0.393024 0.572088 0.452822 0.059 Uiso 1 1 calc R U . . .
H19B H -0.462855 0.621343 0.506834 0.059 Uiso 1 1 calc R U . . .
C15 C -0.09538(19) 0.72653(18) 0.43977(9) 0.0443(4) Uani 1 1 d . . . . .
H15A H -0.020909 0.74104 0.417933 0.053 Uiso 1 1 calc R U . . .
H15B H -0.081918 0.79506 0.474275 0.053 Uiso 1 1 calc R U . . .
Ni2A Ni 0.56874(16) 0.52403(17) 0.91702(8) 0.0600(6) Uani 0.2076(10) 1 d . . P A
2
C39 C 0.3328(4) 0.5043(6) 0.8912(2) 0.0407(11) Uani 0.7924(10) 1 d . . P A 1
C6 C 0.18859(19) 0.85704(17) 0.52656(10) 0.0472(5) Uani 1 1 d . . . . .
H6 H 0.126863 0.881489 0.51327 0.057 Uiso 1 1 calc R U . . .
C18 C -0.3628(2) 0.7439(2) 0.46566(10) 0.0538(5) Uani 1 1 d . . . . .
H18 H -0.408568 0.791618 0.481462 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3135(6) 0.3991(6) 0.78221(17) 0.0510(13) Uani 0.7924(10) 1 d . . P A 1
H43 H 0.349143 0.361904 0.750134 0.061 Uiso 0.7924(10) 1 calc R U P A 1
C17 C -0.2854(2) 0.7767(2) 0.42601(10) 0.0550(5) Uani 1 1 d . . . . .
H17 H -0.280963 0.84545 0.415652 0.066 Uiso 1 1 calc R U . . .
C8 C -0.09971(19) 0.7183(2) 0.66907(9) 0.0557(6) Uani 1 1 d . . . . .
H8A H -0.179346 0.708628 0.647763 0.067 Uiso 0.60(4) 1 calc R U P C 1
H8B H -0.179853 0.708514 0.648239 0.067 Uiso 0.40(4) 1 calc R U P C 2
C42 C 0.2031(7) 0.4035(8) 0.7710(2) 0.0485(14) Uani 0.7924(10) 1 d . . P A 1
H42 H 0.161311 0.371457 0.731232 0.058 Uiso 0.7924(10) 1 calc R U P A 1
C16 C -0.2042(2) 0.7147(2) 0.39599(9) 0.0510(5) Uani 1 1 d . . . . .
H16A H -0.171753 0.745491 0.361281 0.061 Uiso 1 1 calc R U . . .
H16B H -0.25342 0.632071 0.379672 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3099(2) 0.92768(19) 0.52924(12) 0.0575(6) Uani 1 1 d . . . . .
H5 H 0.328391 0.9987 0.518804 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3744(2) 0.7923(2) 0.56170(12) 0.0586(6) Uani 1 1 d . . . . .
H3 H 0.437659 0.767666 0.572917 0.07 Uiso 1 1 calc R U . . .
C12 C 0.0641(14) 0.6414(11) 0.6686(6) 0.0414(19) Uani 0.60(4) 1 d . . P C 1
H12 H 0.121422 0.610964 0.648575 0.05 Uiso 0.60(4) 1 calc R U P C 1
C56 C 0.8739(7) 0.8161(5) 1.1337(3) 0.0495(14) Uani 0.7924(10) 1 d . . P A 1
H56A H 0.831369 0.760846 1.157085 0.059 Uiso 0.7924(10) 1 calc R U P A 1
H56B H 0.878289 0.894113 1.156409 0.059 Uiso 0.7924(10) 1 calc R U P A 1
C4 C 0.4037(2) 0.8958(2) 0.54687(13) 0.0638(6) Uani 1 1 d . . . . .
H4 H 0.486685 0.944048 0.548763 0.077 Uiso 1 1 calc R U . . .
C34 C 0.6451(6) 0.6742(7) 0.9031(3) 0.0546(15) Uani 0.7924(10) 1 d . . P A 1
H34 H 0.637033 0.595259 0.891475 0.066 Uiso 0.7924(10) 1 calc R U P A 1
C25 C 0.3046(2) 1.1093(2) 0.72758(12) 0.0669(7) Uani 1 1 d . . . . .
H25A H 0.242535 1.143918 0.742209 0.08 Uiso 0.572(6) 1 calc R U P D 1
H25B H 0.336994 1.135757 0.691675 0.08 Uiso 0.572(6) 1 calc R U P D 1
H25C H 0.302628 1.14217 0.771489 0.08 Uiso 0.428(6) 1 calc R U P D 2
H25D H 0.257978 1.140219 0.704176 0.08 Uiso 0.428(6) 1 calc R U P D 2
C40 C 0.2137(3) 0.5035(2) 0.87695(14) 0.0408(6) Uani 0.7924(10) 1 d . . P A 1
H40 H 0.175205 0.537108 0.909012 0.049 Uiso 0.7924(10) 1 calc R U P A 1
C46 C 0.4139(3) 0.6610(3) 1.05795(17) 0.0426(8) Uani 0.7924(10) 1 d . . P A 1
H46 H 0.477867 0.65345 1.084403 0.051 Uiso 0.7924(10) 1 calc R U P A 1
C9 C -0.0958(9) 0.7451(13) 0.7310(6) 0.049(2) Uani 0.60(4) 1 d . . P C 1
H9 H -0.14507 0.784405 0.752433 0.059 Uiso 0.60(4) 1 calc R U P C 1
C44 C 0.3783(3) 0.4479(3) 0.84005(17) 0.0450(7) Uani 0.7924(10) 1 d . . P A 1
H44 H 0.457026 0.44291 0.845368 0.054 Uiso 0.7924(10) 1 calc R U P A 1
C35 C 0.7376(7) 0.7519(8) 0.8810(4) 0.064(3) Uani 0.7924(10) 1 d . . P A 1
H35 H 0.791372 0.724258 0.855954 0.076 Uiso 0.7924(10) 1 calc R U P A 1
C33 C 0.5612(4) 0.7077(4) 0.9427(2) 0.0465(10) Uani 0.7924(10) 1 d . . P A 1
C57 C 0.3764(3) 0.6515(2) 0.70859(11) 0.0665(7) Uani 1 1 d . . . . .
H57A H 0.328368 0.689384 0.691153 0.08 Uiso 1 1 calc R U . . .
H57B H 0.319369 0.580332 0.716619 0.08 Uiso 1 1 calc R U . . .
C45 C 0.3133(3) 0.5553(3) 1.03173(12) 0.0431(6) Uani 0.7924(10) 1 d . . P A 1
H45 H 0.323982 0.488 1.042928 0.052 Uiso 0.7924(10) 1 calc R U P A 1
C53 C 0.9002(2) 0.8223(2) 1.03420(12) 0.0662(7) Uani 1 1 d . . . . .
H53A H 0.921899 0.905593 1.037874 0.079 Uiso 0.7924(10) 1 calc R U P A 1
H53B H 0.870216 0.778957 0.991409 0.079 Uiso 0.7924(10) 1 calc R U P A 1
H53C H 0.902949 0.753687 1.003523 0.079 Uiso 0.2076(10) 1 calc R U P A 2
H53D H 0.872959 0.869171 1.012324 0.079 Uiso 0.2076(10) 1 calc R U P A 2
C41 C 0.1490(3) 0.4569(3) 0.81935(15) 0.0466(7) Uani 0.7924(10) 1 d . . P A 1
H41 H 0.070294 0.460793 0.812629 0.056 Uiso 0.7924(10) 1 calc R U P A 1
C38 C 0.5846(5) 0.8286(6) 0.9555(2) 0.0558(15) Uani 0.7924(10) 1 d . . P A 1
H38 H 0.534545 0.859336 0.981912 0.067 Uiso 0.7924(10) 1 calc R U P A 1
C47 C 0.3958(3) 0.7767(2) 1.07605(15) 0.0519(7) Uani 0.7924(10) 1 d . . P A 1
H47A H 0.3764 0.795702 1.038451 0.062 Uiso 0.7924(10) 1 calc R U P A 1
H47B H 0.47449 0.835956 1.096008 0.062 Uiso 0.7924(10) 1 calc R U P A 1
C51 C 0.1233(7) 0.5286(5) 1.0888(3) 0.0654(16) Uani 0.7924(10) 1 d . . P A 1
H51A H 0.043885 0.540637 1.087708 0.078 Uiso 0.7924(10) 1 calc R U P A 1
H51B H 0.10555 0.446985 1.088281 0.078 Uiso 0.7924(10) 1 calc R U P A 1
C11 C 0.0654(10) 0.6621(10) 0.7315(5) 0.058(2) Uani 0.60(4) 1 d . . P C 1
H11 H 0.121399 0.642513 0.753293 0.07 Uiso 0.60(4) 1 calc R U P C 1
C10 C -0.0114(10) 0.7097(12) 0.7623(6) 0.063(3) Uani 0.60(4) 1 d . . P C 1
H10 H -0.010365 0.720145 0.805024 0.075 Uiso 0.60(4) 1 calc R U P C 1
C60 C 0.5671(3) 0.7849(3) 0.74800(13) 0.0831(9) Uani 1 1 d . . . . .
H60A H 0.628946 0.765998 0.769168 0.1 Uiso 0.7924(10) 1 calc R U P A 1
H60B H 0.58643 0.869131 0.761624 0.1 Uiso 0.7924(10) 1 calc R U P A 1
H60D H 0.630329 0.816172 0.783141 0.1 Uiso 0.2076(10) 1 calc R U P A 2
H60C H 0.568234 0.846466 0.728566 0.1 Uiso 0.2076(10) 1 calc R U P A 2
C37 C 0.6761(5) 0.9040(5) 0.9317(3) 0.0675(18) Uani 0.7924(10) 1 d . . P A 1
H37 H 0.684809 0.983062 0.941717 0.081 Uiso 0.7924(10) 1 calc R U P A 1
C48 C 0.2946(5) 0.7861(4) 1.1192(2) 0.0589(10) Uani 0.7924(10) 1 d . . P A 1
H48A H 0.318992 0.866811 1.143876 0.071 Uiso 0.7924(10) 1 calc R U P A 1
H48B H 0.217982 0.769002 1.09376 0.071 Uiso 0.7924(10) 1 calc R U P A 1
C52 C 0.1816(2) 0.5481(3) 1.02968(11) 0.0521(7) Uani 0.7924(10) 1 d . . P A 1
H52A H 0.133985 0.484197 0.994748 0.063 Uiso 0.7924(10) 1 calc R U P A 1
H52B H 0.177043 0.620404 1.023127 0.063 Uiso 0.7924(10) 1 calc R U P A 1
C64 C 0.1822(3) 0.7805(3) 0.91265(14) 0.0839(8) Uani 1 1 d . . . . .
H64B H 0.193995 0.766076 0.952646 0.101 Uiso 0.7924(10) 1 calc R U P A 1
H64A H 0.116021 0.713006 0.886989 0.101 Uiso 0.7924(10) 1 calc R U P A 1
H64C H 0.118647 0.704102 0.895117 0.101 Uiso 0.2076(10) 1 calc R U P A 2
H64D H 0.192252 0.790304 0.957075 0.101 Uiso 0.2076(10) 1 calc R U P A 2
C50 C 0.1958(3) 0.6019(3) 1.14786(12) 0.0567(7) Uani 0.7924(10) 1 d . . P A 1
H50 H 0.188831 0.565221 1.179923 0.068 Uiso 0.7924(10) 1 calc R U P A 1
C32 C -0.0373(3) 1.0548(3) 0.70598(13) 0.0835(9) Uani 1 1 d . . . . .
H32A H 0.004878 1.139239 0.716629 0.1 Uiso 0.354(10) 1 calc R U P E 1
H32B H -0.012929 1.024989 0.738451 0.1 Uiso 0.354(10) 1 calc R U P E 1
H32C H 0.034002 1.118342 0.730527 0.1 Uiso 0.646(10) 1 calc R U P E 2
H32D H -0.070665 0.997273 0.729444 0.1 Uiso 0.646(10) 1 calc R U P E 2
C49 C 0.2678(3) 0.7100(3) 1.16122(14) 0.0572(7) Uani 0.7924(10) 1 d . . P A 1
H49 H 0.306507 0.743062 1.201565 0.069 Uiso 0.7924(10) 1 calc R U P A 1
C63 C 0.1518(7) 0.8879(7) 0.9202(2) 0.0750(17) Uani 0.7924(10) 1 d . . P A 1
H63A H 0.162063 0.930304 0.963616 0.09 Uiso 0.7924(10) 1 calc R U P A 1
H63B H 0.066706 0.869354 0.903385 0.09 Uiso 0.7924(10) 1 calc R U P A 1
C55 C 0.9996(3) 0.8130(3) 1.12373(14) 0.0625(8) Uani 0.7924(10) 1 d . . P A 1
H55A H 1.011119 0.748366 1.136552 0.075 Uiso 0.7924(10) 1 calc R U P A 1
H55B H 1.062858 0.885905 1.146777 0.075 Uiso 0.7924(10) 1 calc R U P A 1
C36 C 0.7542(5) 0.8675(8) 0.8941(3) 0.077(2) Uani 0.7924(10) 1 d . U P A 1
H36 H 0.816565 0.919242 0.877926 0.093 Uiso 0.7924(10) 1 calc R U P A 1
C62 C 0.2422(3) 0.9573(3) 0.88483(16) 0.0894(9) Uani 1 1 d . . . . .
H62A H 0.207944 0.9407 0.842302 0.107 Uiso 0.7924(10) 1 calc R U P A 1
H62B H 0.266288 1.040833 0.904082 0.107 Uiso 0.7924(10) 1 calc R U P A 1
H62C H 0.252874 1.039099 0.902729 0.107 Uiso 0.2076(10) 1 calc R U P A 2
H62D H 0.245429 0.942261 0.840256 0.107 Uiso 0.2076(10) 1 calc R U P A 2
C61 C 0.3481(4) 0.9175(4) 0.8876(2) 0.0711(10) Uani 0.7924(10) 1 d . . P A 1
H61A H 0.397132 0.928094 0.852789 0.085 Uiso 0.7924(10) 1 calc R U P A 1
H61B H 0.40176 0.958814 0.925992 0.085 Uiso 0.7924(10) 1 calc R U P A 1
C29 C -0.0864(4) 0.9994(3) 0.60161(15) 0.0982(8) Uani 1 1 d . U . . .
H29A H -0.097829 0.933093 0.566085 0.118 Uiso 0.354(10) 1 calc R U P E 1
H29B H -0.059542 1.071488 0.588403 0.118 Uiso 0.354(10) 1 calc R U P E 1
H29C H -0.041148 1.046048 0.574749 0.118 Uiso 0.646(10) 1 calc R U P E 2
H29D H -0.125883 0.9191 0.576835 0.118 Uiso 0.646(10) 1 calc R U P E 2
C54 C 1.0063(3) 0.7967(4) 1.05552(15) 0.0668(8) Uani 0.7924(10) 1 d . . P A 1
H54A H 1.084262 0.850257 1.047062 0.08 Uiso 0.7924(10) 1 calc R U P A 1
H54B H 0.999804 0.716794 1.035251 0.08 Uiso 0.7924(10) 1 calc R U P A 1
C28 C 0.3445(4) 0.9425(3) 0.72134(17) 0.1064(12) Uani 1 1 d . U . . .
H28D H 0.335691 0.872737 0.68841 0.128 Uiso 0.428(6) 1 calc R U P D 2
H28C H 0.341501 0.922994 0.760894 0.128 Uiso 0.428(6) 1 calc R U P D 2
H28B H 0.367095 0.906377 0.681729 0.128 Uiso 0.572(6) 1 calc R U P D 1
H28A H 0.31595 0.883962 0.744576 0.128 Uiso 0.572(6) 1 calc R U P D 1
C58 C 0.4647(4) 0.6250(4) 0.66666(18) 0.1185(15) Uani 1 1 d . . . . .
H58A H 0.429727 0.599545 0.623669 0.142 Uiso 0.7924(10) 1 calc R U P A 1
H58B H 0.49342 0.565818 0.676022 0.142 Uiso 0.7924(10) 1 calc R U P A 1
H58C H 0.447881 0.541149 0.652974 0.142 Uiso 0.2076(10) 1 calc R U P A 2
H58D H 0.463971 0.655476 0.630728 0.142 Uiso 0.2076(10) 1 calc R U P A 2
C30 C -0.2161(12) 0.9840(9) 0.6387(5) 0.098(3) Uani 0.354(10) 1 d . U P E 1
H30A H -0.262531 1.029199 0.627108 0.117 Uiso 0.354(10) 1 calc R U P E 1
H30B H -0.269869 0.902176 0.62947 0.117 Uiso 0.354(10) 1 calc R U P E 1
C27 C 0.4489(6) 1.0400(5) 0.7553(3) 0.0813(18) Uani 0.572(6) 1 d . . P D 1
H27A H 0.516517 1.058605 0.729264 0.098 Uiso 0.572(6) 1 calc R U P D 1
H27B H 0.478879 1.022355 0.791153 0.098 Uiso 0.572(6) 1 calc R U P D 1
C21 C 0.3402(4) 0.7049(5) 0.39410(18) 0.0765(15) Uani 0.637(5) 1 d . . P B 1
H21A H 0.359637 0.712615 0.437676 0.092 Uiso 0.637(5) 1 calc R U P B 1
H21B H 0.37637 0.7809 0.385487 0.092 Uiso 0.637(5) 1 calc R U P B 1
C59 C 0.5734(4) 0.7507(6) 0.6819(2) 0.1110(15) Uani 0.7924(10) 1 d . U P A 1
H59A H 0.653749 0.744807 0.671813 0.133 Uiso 0.7924(10) 1 calc R U P A 1
H59B H 0.554812 0.80347 0.661142 0.133 Uiso 0.7924(10) 1 calc R U P A 1
C26 C 0.4026(4) 1.1409(4) 0.7752(2) 0.0641(14) Uani 0.572(6) 1 d . . P D 1
H26A H 0.371678 1.145206 0.815712 0.077 Uiso 0.572(6) 1 calc R U P D 1
H26B H 0.467057 1.215199 0.775736 0.077 Uiso 0.572(6) 1 calc R U P D 1
C24 C 0.1992(4) 0.6153(4) 0.31189(17) 0.0780(15) Uani 0.637(5) 1 d . . P B 1
H24A H 0.202946 0.678108 0.292894 0.094 Uiso 0.637(5) 1 calc R U P B 1
H24B H 0.119734 0.552035 0.297774 0.094 Uiso 0.637(5) 1 calc R U P B 1
C22 C 0.3846(8) 0.6127(7) 0.3522(4) 0.101(2) Uani 0.637(5) 1 d . . P B 1
H22A H 0.471123 0.64716 0.344821 0.121 Uiso 0.637(5) 1 calc R U P B 1
H22B H 0.376458 0.548408 0.370698 0.121 Uiso 0.637(5) 1 calc R U P B 1
C23A C 0.3941(9) 0.6452(8) 0.3192(4) 0.067(3) Uani 0.363(5) 1 d . . P B 2
H23A H 0.480769 0.650548 0.321803 0.081 Uiso 0.363(5) 1 calc R U P B 2
H23B H 0.358292 0.611355 0.276404 0.081 Uiso 0.363(5) 1 calc R U P B 2
C31 C -0.1709(7) 1.0268(9) 0.7007(4) 0.069(3) Uani 0.354(10) 1 d . . P E 1
H31A H -0.209947 0.968308 0.722874 0.083 Uiso 0.354(10) 1 calc R U P E 1
H31B H -0.190504 1.096631 0.718889 0.083 Uiso 0.354(10) 1 calc R U P E 1
C45A C 0.2905(11) 0.5074(12) 1.0565(6) 0.065(3) Uani 0.2076(10) 1 d . . P A 2
H45A H 0.258251 0.468106 1.01302 0.078 Uiso 0.2076(10) 1 calc R U P A 2
C50A C 0.1569(13) 0.6941(12) 1.1446(6) 0.071(3) Uani 0.2076(10) 1 d . . P A 2
H50A H 0.102536 0.698911 1.175142 0.086 Uiso 0.2076(10) 1 calc R U P A 2
C47A C 0.4319(10) 0.7186(11) 1.1136(6) 0.067(3) Uani 0.2076(10) 1 d . . P A 2
H47C H 0.518766 0.765068 1.112893 0.081 Uiso 0.2076(10) 1 calc R U P A 2
H47D H 0.42287 0.701057 1.15369 0.081 Uiso 0.2076(10) 1 calc R U P A 2
C52A C 0.1913(13) 0.5018(13) 1.1005(6) 0.068(4) Uani 0.2076(10) 1 d . . P A 2
H52C H 0.229581 0.527142 1.142861 0.081 Uiso 0.2076(10) 1 calc R U P A 2
H52D H 0.134381 0.42132 1.093056 0.081 Uiso 0.2076(10) 1 calc R U P A 2
C49A C 0.2531(17) 0.7801(17) 1.1491(8) 0.075(4) Uani 0.2076(10) 1 d . . P A 2
H49A H 0.265089 0.843716 1.183385 0.09 Uiso 0.2076(10) 1 calc R U P A 2
C46A C 0.3997(17) 0.6082(15) 1.0650(9) 0.070(5) Uani 0.2076(10) 1 d . . P A 2
H46A H 0.428915 0.621113 1.025317 0.084 Uiso 0.2076(10) 1 calc R U P A 2
C48A C 0.3497(18) 0.7927(16) 1.1067(9) 0.066(4) Uani 0.2076(10) 1 d . . P A 2
H48C H 0.40219 0.874812 1.114957 0.079 Uiso 0.2076(10) 1 calc R U P A 2
H48D H 0.311094 0.767556 1.064347 0.079 Uiso 0.2076(10) 1 calc R U P A 2
C55A C 0.9965(7) 0.8978(7) 1.1285(4) 0.0305(17) Uani 0.2076(10) 1 d . . P A 2
H55C H 0.973965 0.966274 1.145796 0.037 Uiso 0.2076(10) 1 calc R U P A 2
H55D H 1.07062 0.9036 1.152449 0.037 Uiso 0.2076(10) 1 calc R U P A 2
C54A C 1.0163(8) 0.8855(9) 1.0616(4) 0.040(2) Uani 0.2076(10) 1 d . . P A 2
H54C H 1.04745 0.961355 1.052406 0.048 Uiso 0.2076(10) 1 calc R U P A 2
H54D H 1.073709 0.84398 1.049058 0.048 Uiso 0.2076(10) 1 calc R U P A 2
C26A C 0.4326(7) 1.1394(8) 0.7119(4) 0.095(2) Uani 0.428(6) 1 d . U P D 2
H26C H 0.436135 1.144438 0.669257 0.114 Uiso 0.428(6) 1 calc R U P D 2
H26D H 0.483964 1.214813 0.738765 0.114 Uiso 0.428(6) 1 calc R U P D 2
C59A C 0.5781(9) 0.6839(9) 0.7047(6) 0.053(3) Uani 0.2076(10) 1 d . U P A 2
H59C H 0.646086 0.708257 0.679552 0.063 Uiso 0.2076(10) 1 calc R U P A 2
H59D H 0.595456 0.632306 0.726708 0.063 Uiso 0.2076(10) 1 calc R U P A 2
C30A C -0.1730(6) 1.0411(7) 0.6257(3) 0.1092(15) Uani 0.646(10) 1 d . U P E 2
H30C H -0.252433 0.977706 0.621657 0.131 Uiso 0.646(10) 1 calc R U P E 2
H30D H -0.183487 1.096817 0.604577 0.131 Uiso 0.646(10) 1 calc R U P E 2
C31A C -0.1297(9) 1.0976(10) 0.6898(4) 0.137(3) Uani 0.646(10) 1 d . U P E 2
H31C H -0.094668 1.182081 0.696266 0.164 Uiso 0.646(10) 1 calc R U P E 2
H31D H -0.198363 1.079797 0.71535 0.164 Uiso 0.646(10) 1 calc R U P E 2
C23 C 0.3038(6) 0.5729(5) 0.2955(2) 0.0943(18) Uani 0.637(5) 1 d . . P B 1
H23C H 0.273808 0.48785 0.280965 0.113 Uiso 0.637(5) 1 calc R U P B 1
H23D H 0.347086 0.605721 0.263409 0.113 Uiso 0.637(5) 1 calc R U P B 1
C22A C 0.3829(8) 0.7589(7) 0.3437(4) 0.076(2) Uani 0.363(5) 1 d . . P B 2
H22C H 0.390261 0.801266 0.312124 0.092 Uiso 0.363(5) 1 calc R U P B 2
H22D H 0.444835 0.806359 0.378574 0.092 Uiso 0.363(5) 1 calc R U P B 2
C24A C 0.3213(10) 0.5747(11) 0.3608(6) 0.085(4) Uani 0.363(5) 1 d . . P B 2
H24C H 0.276264 0.494463 0.33729 0.101 Uiso 0.363(5) 1 calc R U P B 2
H24D H 0.376832 0.573619 0.393568 0.101 Uiso 0.363(5) 1 calc R U P B 2
C21A C 0.2550(10) 0.7245(10) 0.3634(5) 0.090(3) Uani 0.363(5) 1 d . U P B 2
H21C H 0.245843 0.788015 0.395697 0.108 Uiso 0.363(5) 1 calc R U P B 2
H21D H 0.193648 0.705316 0.3286 0.108 Uiso 0.363(5) 1 calc R U P B 2
C9A C -0.104(2) 0.709(2) 0.7314(10) 0.068(5) Uani 0.40(4) 1 d . . P C 2
H9A H -0.160831 0.736613 0.753593 0.081 Uiso 0.40(4) 1 calc R U P C 2
C10A C -0.045(3) 0.672(3) 0.7592(10) 0.073(5) Uani 0.40(4) 1 d . . P C 2
H10A H -0.05024 0.675712 0.801237 0.088 Uiso 0.40(4) 1 calc R U P C 2
C11A C 0.031(3) 0.623(3) 0.7240(8) 0.063(5) Uani 0.40(4) 1 d . . P C 2
H11A H 0.08163 0.591798 0.741729 0.076 Uiso 0.40(4) 1 calc R U P C 2
C12A C 0.0317(18) 0.6213(18) 0.6621(8) 0.040(3) Uani 0.40(4) 1 d . U P C 2
H12A H 0.07999 0.582319 0.639416 0.047 Uiso 0.40(4) 1 calc R U P C 2
C40A C 0.300(2) 0.495(3) 0.8839(11) 0.052(3) Uani 0.2076(10) 1 d . U P A 2
H40A H 0.295572 0.533171 0.924857 0.062 Uiso 0.2076(10) 1 calc R U P A 2
C41A C 0.1977(15) 0.4643(14) 0.8410(9) 0.058(3) Uani 0.2076(10) 1 d . U P A 2
H41A H 0.126437 0.477808 0.855371 0.069 Uiso 0.2076(10) 1 calc R U P A 2
C42A C 0.195(3) 0.418(3) 0.7819(13) 0.053(4) Uani 0.2076(10) 1 d . U P A 2
H42A H 0.127782 0.400525 0.752964 0.064 Uiso 0.2076(10) 1 calc R U P A 2
C43A C 0.320(2) 0.393(3) 0.7651(9) 0.051(3) Uani 0.2076(10) 1 d . U P A 2
H43A H 0.329057 0.359694 0.724076 0.061 Uiso 0.2076(10) 1 calc R U P A 2
C44A C 0.4094(11) 0.4185(10) 0.8075(6) 0.052(2) Uani 0.2076(10) 1 d . U P A 2
H44A H 0.479308 0.398961 0.796302 0.062 Uiso 0.2076(10) 1 calc R U P A 2
C39A C 0.4066(12) 0.4733(12) 0.8687(7) 0.053(3) Uani 0.2076(10) 1 d . U P A 2
C27A C 0.4764(10) 1.0502(10) 0.7199(6) 0.117(3) Uani 0.428(6) 1 d . U P D 2
H27C H 0.529686 1.075257 0.758483 0.14 Uiso 0.428(6) 1 calc R U P D 2
H27D H 0.521893 1.026942 0.685615 0.14 Uiso 0.428(6) 1 calc R U P D 2
O1A O 0.2396(10) 0.6281(9) 0.3854(5) 0.068(3) Uani 0.363(5) 1 d . . P B 2
Na4A Na 0.4426(12) 0.6764(14) 0.8508(7) 0.079(4) Uani 0.2076(10) 1 d . . P A 2
C56A C 0.888(3) 0.783(2) 1.1270(14) 0.070(9) Uani 0.2076(10) 1 d . . P A 2
H56C H 0.913462 0.715294 1.118255 0.084 Uiso 0.2076(10) 1 calc R U P A 2
H56D H 0.846596 0.788262 1.164891 0.084 Uiso 0.2076(10) 1 calc R U P A 2
C34A C 0.720(4) 0.711(3) 0.8761(19) 0.059(7) Uani 0.2076(10) 1 d . . P A 2
H34A H 0.745014 0.653489 0.85019 0.071 Uiso 0.2076(10) 1 calc R U P A 2
C33A C 0.628(2) 0.6891(18) 0.9182(9) 0.039(5) Uani 0.2076(10) 1 d . U P A 2
C38A C 0.5889(18) 0.768(2) 0.9526(7) 0.050(5) Uani 0.2076(10) 1 d . . P A 2
H38A H 0.530015 0.744805 0.979814 0.06 Uiso 0.2076(10) 1 calc R U P A 2
C37A C 0.631(2) 0.886(3) 0.9508(9) 0.077(9) Uani 0.2076(10) 1 d . . P A 2
H37A H 0.600484 0.941079 0.974485 0.092 Uiso 0.2076(10) 1 calc R U P A 2
C36A C 0.723(3) 0.914(2) 0.9100(12) 0.073(6) Uani 0.2076(10) 1 d . U P A 2
H36A H 0.754466 0.989177 0.903763 0.087 Uiso 0.2076(10) 1 calc R U P A 2
C35A C 0.766(3) 0.826(2) 0.8794(12) 0.060(6) Uani 0.2076(10) 1 d . U P A 2
H35A H 0.836459 0.850201 0.858409 0.072 Uiso 0.2076(10) 1 calc R U P A 2
C51A C 0.120(2) 0.579(2) 1.0919(13) 0.073(7) Uani 0.2076(10) 1 d . . P A 2
H51C H 0.031237 0.536055 1.090579 0.088 Uiso 0.2076(10) 1 calc R U P A 2
H51D H 0.135385 0.597957 1.05246 0.088 Uiso 0.2076(10) 1 calc R U P A 2
C61A C 0.339(3) 0.917(2) 0.9175(13) 0.123(9) Uani 0.2076(10) 1 d . U P A 2
H61C H 0.327363 0.9276 0.961335 0.148 Uiso 0.2076(10) 1 calc R U P A 2
H61D H 0.423342 0.964671 0.913738 0.148 Uiso 0.2076(10) 1 calc R U P A 2
C63A C 0.128(3) 0.876(3) 0.9022(11) 0.075(7) Uani 0.2076(10) 1 d . U P A 2
H63D H 0.060786 0.843124 0.868942 0.09 Uiso 0.2076(10) 1 calc R U P A 2
H63C H 0.099936 0.913014 0.939747 0.09 Uiso 0.2076(10) 1 calc R U P A 2
O6A O 0.317(2) 0.7751(18) 0.8850(11) 0.085(5) Uani 0.2076(10) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0968
0 -1 -1 0.0953
0 0 1 0.0829
0 0 -1 0.0883
-1 1 1 0.0839
1 0 -1 0.0836
-1 0 1 0.0389
-1 -1 1 0.0678
1 1 -1 0.1033
1 -1 0 0.0846
-1 1 0 0.0833
0 8 0 0.0953
7 0 1 0.109
-7 0 -1 0.0554
-4 -5 0 0.0722
0 -8 0 0.0854
6 -6 6 0.0744
-6 6 -6 0.0927
1 -5 14 0.0545
7 -4 -4 0.0681
5 0 -11 0.0511
0 8 -7 0.0799
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na1 Ni1 Na1 81.73(2) 2_566 . ?
Na1 Ni1 Na2 129.31(3) 2_566 . ?
Na1 Ni1 Na2 124.15(3) . . ?
C1 Ni1 Na1 122.97(6) . 2_566 ?
C1 Ni1 Na1 63.80(5) . . ?
C1 Ni1 Na2 60.36(5) . . ?
C1 Ni1 C13 151.31(8) . . ?
C14 Ni1 Na1 95.49(6) . 2_566 ?
C14 Ni1 Na1 66.54(6) . . ?
C14 Ni1 Na2 133.58(6) . . ?
C14 Ni1 C1 108.71(8) . . ?
C14 Ni1 C13 43.28(8) . . ?
C13 Ni1 Na1 74.22(6) . 2_566 ?
C13 Ni1 Na1 100.42(5) . . ?
C13 Ni1 Na2 129.67(6) . . ?
C7 Ni1 Na1 135.95(6) . . ?
C7 Ni1 Na1 72.57(6) . 2_566 ?
C7 Ni1 Na2 58.65(6) . . ?
C7 Ni1 C1 101.46(8) . . ?
C7 Ni1 C14 149.17(8) . . ?
C7 Ni1 C13 105.96(8) . . ?
Na3 Ni2 Na3 83.88(2) . 2_667 ?
Na3 Ni2 Na4 121.76(7) 2_667 . ?
Na3 Ni2 Na4 125.31(6) . . ?
C39 Ni2 Na3 68.0(2) . 2_667 ?
C39 Ni2 Na3 135.03(14) . . ?
C39 Ni2 Na4 55.9(2) . . ?
C39 Ni2 C46 148.37(19) . . ?
C39 Ni2 C33 100.2(2) . . ?
C39 Ni2 C45 106.4(2) . . ?
C46 Ni2 Na3 67.69(11) . . ?
C46 Ni2 Na3 99.41(10) . 2_667 ?
C46 Ni2 Na4 136.63(12) . . ?
C33 Ni2 Na3 127.85(17) . 2_667 ?
C33 Ni2 Na3 69.59(12) . . ?
C33 Ni2 Na4 56.42(13) . . ?
C33 Ni2 C46 109.80(18) . . ?
C45 Ni2 Na3 68.59(8) . 2_667 ?
C45 Ni2 Na3 94.08(9) . . ?
C45 Ni2 Na4 138.80(10) . . ?
C45 Ni2 C46 43.11(13) . . ?
C45 Ni2 C33 152.91(17) . . ?
Ni1 Na1 Ni1 98.27(2) 2_566 . ?
Ni1 Na1 Na1 50.665(18) 2_566 2_566 ?
Ni1 Na1 Na1 47.607(16) . 2_566 ?
Ni1 Na1 C14 102.56(5) 2_566 . ?
Ni1 Na1 C13 39.97(4) 2_566 2_566 ?
Ni1 Na1 C13 104.90(4) . 2_566 ?
Ni1 Na1 C7 40.34(4) 2_566 2_566 ?
Ni1 Na1 C2 61.09(4) . . ?
Ni1 Na1 C2 109.46(5) 2_566 . ?
Ni1 Na1 C12A 123.7(3) . 2_566 ?
Ni1 Na1 C12A 61.2(4) 2_566 2_566 ?
C1 Na1 Ni1 40.62(4) . . ?
C1 Na1 Ni1 123.38(5) . 2_566 ?
C1 Na1 Na1 79.48(5) . 2_566 ?
C1 Na1 C14 70.83(6) . . ?
C1 Na1 C13 103.11(6) . 2_566 ?
C1 Na1 C7 163.68(6) . 2_566 ?
C1 Na1 C2 28.18(6) . . ?
C1 Na1 C12A 161.2(4) . 2_566 ?
C14 Na1 Ni1 40.05(4) . . ?
C14 Na1 Na1 64.15(4) . 2_566 ?
C14 Na1 C13 132.31(6) . 2_566 ?
C14 Na1 C7 108.11(6) . 2_566 ?
C14 Na1 C2 97.46(6) . . ?
C14 Na1 C12A 90.5(4) . 2_566 ?
O1 Na1 Ni1 128.49(13) . . ?
O1 Na1 Ni1 133.10(13) . 2_566 ?
O1 Na1 Na1 175.08(14) . 2_566 ?
O1 Na1 C1 98.62(13) . . ?
O1 Na1 C14 110.96(14) . . ?
O1 Na1 C13 116.68(14) . 2_566 ?
O1 Na1 C7 96.88(13) . 2_566 ?
O1 Na1 C2 97.91(12) . . ?
O1 Na1 C12A 86.1(4) . 2_566 ?
C13 Na1 Na1 68.23(4) 2_566 2_566 ?
C13 Na1 C2 78.43(6) 2_566 . ?
C13 Na1 C12A 90.7(4) 2_566 2_566 ?
C7 Na1 Ni1 128.80(4) 2_566 . ?
C7 Na1 Na1 85.46(4) 2_566 2_566 ?
C7 Na1 C13 65.00(6) 2_566 2_566 ?
C7 Na1 C2 143.39(6) 2_566 . ?
C7 Na1 C12A 25.7(4) 2_566 2_566 ?
C2 Na1 Na1 82.57(5) . 2_566 ?
C12A Na1 C2 169.1(4) 2_566 . ?
O1A Na1 Ni1 138.6(2) . . ?
O1A Na1 C1 102.5(3) . . ?
O1A Na1 C14 126.2(2) . . ?
O1A Na1 C2 94.4(3) . . ?
Ni2 Na3 Ni2 96.12(2) . 2_667 ?
Ni2 Na3 Ni2A 72.70(5) . 2_667 ?
Ni2 Na3 Ni2A 51.06(4) 2_667 2_667 ?
Ni2 Na3 C33 40.94(8) . . ?
O4 Na3 Ni2 129.34(5) . 2_667 ?
O4 Na3 Ni2 133.91(5) . . ?
O4 Na3 Ni2A 139.00(6) . 2_667 ?
O4 Na3 Ni2A 124.05(6) . . ?
O4 Na3 C39 96.61(12) . 2_667 ?
O4 Na3 C46 118.98(10) . . ?
O4 Na3 C33 98.42(10) . . ?
O4 Na3 C45 110.41(8) . 2_667 ?
O4 Na3 C45A 102.8(3) . 2_667 ?
O4 Na3 C46A 128.7(4) . . ?
O4 Na3 C39A 102.2(3) . 2_667 ?
Ni2A Na3 C46A 94.7(4) . . ?
Ni2A Na3 C39A 125.6(3) . 2_667 ?
C39 Na3 Ni2 40.91(12) 2_667 2_667 ?
C39 Na3 Ni2 127.46(11) 2_667 . ?
C39 Na3 Ni2A 57.06(11) 2_667 2_667 ?
C39 Na3 C33 163.21(16) 2_667 . ?
C39 Na3 C45 68.64(13) 2_667 2_667 ?
C39 Na3 C45A 86.2(4) 2_667 2_667 ?
C46 Na3 Ni2 103.08(8) . 2_667 ?
C46 Na3 Ni2 41.68(8) . . ?
C46 Na3 Ni2A 55.31(9) . 2_667 ?
C46 Na3 C39 107.93(12) . 2_667 ?
C46 Na3 C33 70.89(12) . . ?
C46 Na3 C45 130.43(11) . 2_667 ?
C46 Na3 C45A 133.0(3) . 2_667 ?
C46 Na3 C39A 85.2(3) . 2_667 ?
C33 Na3 Ni2 122.38(11) . 2_667 ?
C33 Na3 Ni2A 113.64(10) . 2_667 ?
C45 Na3 Ni2 40.81(7) 2_667 2_667 ?
C45 Na3 Ni2 99.09(7) 2_667 . ?
C45 Na3 Ni2A 89.89(8) 2_667 2_667 ?
C45 Na3 C33 98.94(13) 2_667 . ?
C46A Na3 C39A 73.2(5) . 2_667 ?
O5 Na4 Ni2 160.92(10) . . ?
O5 Na4 C39 134.2(2) . . ?
O5 Na4 C34 103.28(16) . . ?
O5 Na4 C40 126.47(17) . . ?
O5 Na4 C44 106.67(14) . . ?
O5 Na4 C33 127.41(16) . . ?
O5 Na4 C38 115.64(18) . . ?
O6 Na4 Ni2 101.24(15) . . ?
O6 Na4 O5 97.35(17) . . ?
O6 Na4 C39 112.8(2) . . ?
O6 Na4 C34 137.4(2) . . ?
O6 Na4 C40 88.23(17) . . ?
O6 Na4 C44 136.8(2) . . ?
O6 Na4 C33 113.0(2) . . ?
O6 Na4 C38 90.1(2) . . ?
C39 Na4 Ni2 39.46(11) . . ?
C39 Na4 C34 77.58(18) . . ?
C39 Na4 C40 30.28(11) . . ?
C39 Na4 C44 29.24(13) . . ?
C39 Na4 C33 71.96(15) . . ?
C39 Na4 C38 98.63(18) . . ?
C34 Na4 Ni2 59.55(14) . . ?
C40 Na4 Ni2 58.90(9) . . ?
C40 Na4 C34 107.72(19) . . ?
C40 Na4 C44 48.67(11) . . ?
C40 Na4 C38 117.55(16) . . ?
C44 Na4 Ni2 61.64(10) . . ?
C44 Na4 C34 70.95(18) . . ?
C33 Na4 Ni2 39.49(10) . . ?
C33 Na4 C34 28.06(14) . . ?
C33 Na4 C40 97.51(15) . . ?
C33 Na4 C44 79.82(16) . . ?
C33 Na4 C38 30.14(13) . . ?
C38 Na4 Ni2 60.40(12) . . ?
C38 Na4 C34 47.41(19) . . ?
C38 Na4 C44 109.96(17) . . ?
Ni1 Na2 C12 60.7(2) . . ?
O2 Na2 Ni1 150.55(7) . . ?
O2 Na2 O3 96.69(8) . . ?
O2 Na2 C1 118.11(8) . . ?
O2 Na2 C7 124.29(8) . . ?
O2 Na2 C6 109.66(8) . . ?
O2 Na2 C8 119.01(8) . . ?
O2 Na2 C12 97.5(3) . . ?
O3 Na2 Ni1 112.75(7) . . ?
O3 Na2 C1 129.92(8) . . ?
O3 Na2 C7 117.79(9) . . ?
O3 Na2 C6 106.80(8) . . ?
O3 Na2 C8 90.35(9) . . ?
O3 Na2 C12 138.0(3) . . ?
C1 Na2 Ni1 40.94(4) . . ?
C1 Na2 C6 30.45(6) . . ?
C1 Na2 C8 101.18(7) . . ?
C1 Na2 C12 75.0(2) . . ?
C7 Na2 Ni1 41.11(4) . . ?
C7 Na2 C1 72.27(6) . . ?
C7 Na2 C6 100.84(6) . . ?
C7 Na2 C8 31.15(7) . . ?
C7 Na2 C12 28.3(3) . . ?
C6 Na2 Ni1 62.86(5) . . ?
C6 Na2 C12 105.1(2) . . ?
C8 Na2 Ni1 63.08(5) . . ?
C8 Na2 C6 125.81(7) . . ?
C8 Na2 C12 48.5(3) . . ?
C56 O4 Na3 126.0(3) . . ?
C56 O4 C53 107.5(3) . . ?
C53 O4 Na3 119.95(14) . . ?
C53 O4 C56A 102.4(13) . . ?
C56A O4 Na3 118.8(11) . . ?
C57 O5 Na4 120.55(17) . . ?
C57 O5 Na4A 122.2(5) . . ?
C60 O5 Na4 125.38(17) . . ?
C60 O5 C57 107.57(19) . . ?
C60 O5 Na4A 116.5(4) . . ?
C64 O6 Na4 130.5(3) . . ?
C61 O6 Na4 115.6(4) . . ?
C61 O6 C64 112.1(3) . . ?
C25 O2 Na2 125.76(17) . . ?
C28 O2 Na2 116.49(16) . . ?
C28 O2 C25 109.2(2) . . ?
C32 O3 Na2 122.66(18) . . ?
C29 O3 Na2 123.05(19) . . ?
C29 O3 C32 108.5(3) . . ?
Ni1 C1 Na1 75.58(6) . . ?
Ni1 C1 Na2 78.70(6) . . ?
Na2 C1 Na1 154.27(8) . . ?
C2 C1 Ni1 125.05(14) . . ?
C2 C1 Na1 87.72(11) . . ?
C2 C1 Na2 106.73(12) . . ?
C2 C1 C6 112.05(18) . . ?
C6 C1 Ni1 122.71(15) . . ?
C6 C1 Na1 113.32(13) . . ?
C6 C1 Na2 81.43(11) . . ?
Ni1 C14 H14 113.5 . . ?
C13 C14 Ni1 68.49(10) . . ?
C13 C14 H14 113.5 . . ?
C13 C14 C15 124.67(16) . . ?
C15 C14 Ni1 115.41(13) . . ?
C15 C14 H14 113.5 . . ?
C21 O1 Na1 114.5(3) . . ?
C21 O1 C24 105.8(4) . . ?
C24 O1 Na1 127.2(3) . . ?
Ni1 C13 H13 113.3 . . ?
C14 C13 Ni1 68.23(11) . . ?
C14 C13 H13 113.3 . . ?
C14 C13 C20 123.82(17) . . ?
C20 C13 Ni1 117.49(13) . . ?
C20 C13 H13 113.3 . . ?
Ni1 C7 Na1 67.09(5) . 2_566 ?
Ni1 C7 Na2 80.24(7) . . ?
Na2 C7 Na1 144.42(8) . 2_566 ?
C8 C7 Ni1 121.66(16) . . ?
C8 C7 Na1 127.34(14) . 2_566 ?
C8 C7 Na2 81.42(13) . . ?
C8 C7 C12 112.4(5) . . ?
C12 C7 Ni1 124.7(5) . . ?
C12 C7 Na1 90.0(5) . 2_566 ?
C12 C7 Na2 97.7(5) . . ?
C12A C7 Ni1 126.4(7) . . ?
C12A C7 Na2 111.2(9) . . ?
C12A C7 C8 111.9(7) . . ?
C13 C20 H20A 108.6 . . ?
C13 C20 H20B 108.6 . . ?
C13 C20 C19 114.67(16) . . ?
H20A C20 H20B 107.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
Na1 C2 H2 83.3 . . ?
C1 C2 Na1 64.10(10) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 Na1 123.06(15) . . ?
C3 C2 C1 124.3(2) . . ?
C3 C2 H2 117.9 . . ?
C20 C19 H19A 109 . . ?
C20 C19 H19B 109 . . ?
H19A C19 H19B 107.8 . . ?
C18 C19 C20 112.78(18) . . ?
C18 C19 H19A 109 . . ?
C18 C19 H19B 109 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C14 C15 C16 116.03(18) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
Na3 Ni2A Na3 83.36(6) . 2_667 ?
Na3 Ni2A Na4A 109.8(3) . . ?
Na3 Ni2A Na4A 105.5(3) 2_667 . ?
C45A Ni2A Na3 71.1(3) 2_667 . ?
C45A Ni2A C39A 150.9(6) 2_667 . ?
C45A Ni2A Na4A 151.3(5) 2_667 . ?
C45A Ni2A C33A 106.4(8) 2_667 . ?
C46A Ni2A Na3 86.7(6) 2_667 . ?
C46A Ni2A C39A 111.1(7) 2_667 . ?
C46A Ni2A Na4A 160.4(7) 2_667 . ?
C46A Ni2A C33A 149.4(9) 2_667 . ?
C39A Ni2A Na3 129.4(5) . . ?
C39A Ni2A Na4A 50.3(5) . . ?
C33A Ni2A Na3 76.9(6) . . ?
C33A Ni2A C39A 99.2(8) . . ?
C33A Ni2A Na4A 49.0(8) . . ?
Ni2 C39 Na3 71.04(17) . 2_667 ?
Ni2 C39 Na4 84.7(3) . . ?
Na4 C39 Na3 150.80(19) . 2_667 ?
C40 C39 Ni2 117.2(3) . . ?
C40 C39 Na3 120.1(4) . 2_667 ?
C40 C39 Na4 85.0(3) . . ?
C40 C39 C44 112.1(4) . . ?
C44 C39 Ni2 129.6(3) . . ?
C44 C39 Na3 93.5(3) . 2_667 ?
C44 C39 Na4 89.6(3) . . ?
Na2 C6 H6 89.1 . . ?
C1 C6 Na2 68.12(10) . . ?
C1 C6 H6 118 . . ?
C5 C6 Na2 112.84(15) . . ?
C5 C6 C1 124.1(2) . . ?
C5 C6 H6 118 . . ?
C19 C18 H18 117 . . ?
C17 C18 C19 125.9(2) . . ?
C17 C18 H18 117 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C18 C17 H17 117.2 . . ?
C18 C17 C16 125.7(2) . . ?
C16 C17 H17 117.2 . . ?
Na2 C8 H8A 114.5 . . ?
Na2 C8 H8B 115.1 . . ?
C7 C8 Na2 67.43(12) . . ?
C7 C8 H8A 114.5 . . ?
C7 C8 H8B 115.1 . . ?
C7 C8 C9A 116.9(9) . . ?
C9 C8 Na2 107.4(5) . . ?
C9 C8 C7 127.3(6) . . ?
C9 C8 H8A 114.5 . . ?
C9A C8 Na2 118.9(11) . . ?
C9A C8 H8B 115.1 . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 118.9(5) . . ?
C41 C42 H42 120.5 . . ?
C15 C16 H16A 109 . . ?
C15 C16 H16B 109 . . ?
C17 C16 C15 113.01(17) . . ?
C17 C16 H16A 109 . . ?
C17 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
Na2 C12 H12 108.4 . . ?
C7 C12 Na2 54.0(4) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 Na2 106.2(7) . . ?
C11 C12 C7 121.4(11) . . ?
C11 C12 H12 119.3 . . ?
O4 C56 H56A 110.5 . . ?
O4 C56 H56B 110.5 . . ?
O4 C56 C55 105.9(4) . . ?
H56A C56 H56B 108.7 . . ?
C55 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C35 C34 H34 118.5 . . ?
C35 C34 C33 123.0(7) . . ?
C33 C34 H34 118.5 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 H25C 110.3 . . ?
O2 C25 H25D 110.3 . . ?
O2 C25 C26 105.5(3) . . ?
O2 C25 C26A 107.0(4) . . ?
H25A C25 H25B 108.8 . . ?
H25C C25 H25D 108.6 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C26A C25 H25C 110.3 . . ?
C26A C25 H25D 110.3 . . ?
Na4 C40 H40 105.2 . . ?
C39 C40 Na4 64.7(3) . . ?
C39 C40 H40 117.6 . . ?
C41 C40 Na4 100.6(2) . . ?
C41 C40 C39 124.8(3) . . ?
C41 C40 H40 117.6 . . ?
Ni2 C46 H46 114.9 . . ?
C45 C46 Ni2 67.86(18) . . ?
C45 C46 H46 114.9 . . ?
C45 C46 C47 121.7(3) . . ?
C47 C46 Ni2 114.0(2) . . ?
C47 C46 H46 114.9 . . ?
C8 C9 H9 122 . . ?
C8 C9 C10 116.0(10) . . ?
C10 C9 H9 122 . . ?
Na4 C44 H44 108.4 . . ?
C39 C44 Na4 61.1(3) . . ?
C39 C44 H44 118.2 . . ?
C43 C44 Na4 100.6(4) . . ?
C43 C44 C39 123.6(4) . . ?
C43 C44 H44 118.2 . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(7) . . ?
C36 C35 H35 118.7 . . ?
Ni2 C33 Na3 69.46(13) . . ?
Ni2 C33 Na4 84.10(15) . . ?
Na4 C33 Na3 152.07(19) . . ?
C34 C33 Ni2 125.9(5) . . ?
C34 C33 Na3 93.6(3) . . ?
C34 C33 Na4 94.8(3) . . ?
C38 C33 Ni2 122.1(4) . . ?
C38 C33 Na3 115.7(3) . . ?
C38 C33 Na4 85.6(3) . . ?
C38 C33 C34 111.7(5) . . ?
O5 C57 H57A 110.6 . . ?
O5 C57 H57B 110.6 . . ?
O5 C57 C58 105.6(2) . . ?
H57A C57 H57B 108.8 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
Ni2 C45 H45 112.1 . . ?
C46 C45 Ni2 69.03(19) . . ?
C46 C45 H45 112.1 . . ?
C46 C45 C52 122.8(3) . . ?
C52 C45 Ni2 122.2(2) . . ?
C52 C45 H45 112.1 . . ?
O4 C53 H53A 111.2 . . ?
O4 C53 H53B 111.2 . . ?
O4 C53 H53C 108.5 . . ?
O4 C53 H53D 108.5 . . ?
O4 C53 C54 102.9(2) . . ?
H53A C53 H53B 109.1 . . ?
H53C C53 H53D 107.5 . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
C54A C53 O4 115.2(4) . . ?
C54A C53 H53C 108.5 . . ?
C54A C53 H53D 108.5 . . ?
C42 C41 H41 120.6 . . ?
C40 C41 C42 118.8(4) . . ?
C40 C41 H41 120.6 . . ?
Na4 C38 H38 99.8 . . ?
C33 C38 Na4 64.3(3) . . ?
C33 C38 H38 118 . . ?
C37 C38 Na4 105.9(4) . . ?
C37 C38 C33 124.1(7) . . ?
C37 C38 H38 118 . . ?
C46 C47 H47A 108.1 . . ?
C46 C47 H47B 108.1 . . ?
C46 C47 C48 116.8(3) . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 H47A 108.1 . . ?
C48 C47 H47B 108.1 . . ?
H51A C51 H51B 107.2 . . ?
C52 C51 H51A 108 . . ?
C52 C51 H51B 108 . . ?
C50 C51 H51A 108 . . ?
C50 C51 H51B 108 . . ?
C50 C51 C52 117.2(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(12) . . ?
C10 C11 H11 119.3 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(12) . . ?
C11 C10 H10 119.4 . . ?
O5 C60 H60A 109.4 . . ?
O5 C60 H60B 109.4 . . ?
O5 C60 H60D 112.5 . . ?
O5 C60 H60C 112.5 . . ?
O5 C60 C59 111.2(3) . . ?
O5 C60 C59A 96.4(5) . . ?
O5 C60 Na4A 39.6(3) . . ?
H60A C60 H60B 108 . . ?
H60D C60 H60C 110 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C59A C60 H60D 112.5 . . ?
C59A C60 H60C 112.5 . . ?
C59A C60 Na4A 101.2(6) . . ?
Na4A C60 H60D 74.5 . . ?
Na4A C60 H60C 139.7 . . ?
C38 C37 H37 119 . . ?
C36 C37 C38 121.9(6) . . ?
C36 C37 H37 119 . . ?
C47 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
H48A C48 H48B 107.3 . . ?
C49 C48 C47 116.5(4) . . ?
C49 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
C45 C52 C51 112.6(4) . . ?
C45 C52 H52A 109.1 . . ?
C45 C52 H52B 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O6 C64 H64B 110.7 . . ?
O6 C64 H64A 110.7 . . ?
O6 C64 C63 105.2(4) . . ?
H64B C64 H64A 108.8 . . ?
H64C C64 H64D 106.8 . . ?
C63 C64 H64B 110.7 . . ?
C63 C64 H64A 110.7 . . ?
C63A C64 H64C 107.2 . . ?
C63A C64 H64D 107.2 . . ?
C63A C64 O6A 120.5(12) . . ?
O6A C64 H64C 107.2 . . ?
O6A C64 H64D 107.2 . . ?
C51 C50 H50 115.7 . . ?
C49 C50 C51 128.5(4) . . ?
C49 C50 H50 115.7 . . ?
O3 C32 H32A 110 . . ?
O3 C32 H32B 110 . . ?
O3 C32 H32C 110.8 . . ?
O3 C32 H32D 110.8 . . ?
O3 C32 C31 108.6(4) . . ?
O3 C32 C31A 104.6(4) . . ?
H32A C32 H32B 108.4 . . ?
H32C C32 H32D 108.9 . . ?
C31 C32 H32A 110 . . ?
C31 C32 H32B 110 . . ?
C31A C32 H32C 110.8 . . ?
C31A C32 H32D 110.8 . . ?
C48 C49 H49 116.9 . . ?
C50 C49 C48 126.2(3) . . ?
C50 C49 H49 116.9 . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C64 C63 C62 104.1(5) . . ?
H63A C63 H63B 108.9 . . ?
C62 C63 H63A 110.9 . . ?
C62 C63 H63B 110.9 . . ?
C56 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C56 C55 C54 104.6(4) . . ?
H55A C55 H55B 108.9 . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
C35 C36 H36 121.7 . . ?
C37 C36 C35 116.7(5) . . ?
C37 C36 H36 121.7 . . ?
C63 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
H62C C62 H62D 110.1 . . ?
C61 C62 C63 103.0(4) . . ?
C61 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C61A C62 H62C 112.6 . . ?
C61A C62 H62D 112.6 . . ?
C63A C62 H62C 112.6 . . ?
C63A C62 H62D 112.6 . . ?
C63A C62 C61A 95.9(15) . . ?
O6 C61 C62 102.4(4) . . ?
O6 C61 H61A 111.3 . . ?
O6 C61 H61B 111.3 . . ?
C62 C61 H61A 111.3 . . ?
C62 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
O3 C29 H29A 111.8 . . ?
O3 C29 H29B 111.8 . . ?
O3 C29 H29C 109.7 . . ?
O3 C29 H29D 109.7 . . ?
O3 C29 C30 99.9(4) . . ?
H29A C29 H29B 109.5 . . ?
H29C C29 H29D 108.2 . . ?
C30 C29 H29A 111.8 . . ?
C30 C29 H29B 111.8 . . ?
C30A C29 O3 109.9(4) . . ?
C30A C29 H29C 109.7 . . ?
C30A C29 H29D 109.7 . . ?
C53 C54 C55 104.7(3) . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
O2 C28 H28D 110.9 . . ?
O2 C28 H28C 110.9 . . ?
O2 C28 H28B 110.5 . . ?
O2 C28 H28A 110.5 . . ?
O2 C28 C27 106.1(3) . . ?
O2 C28 C27A 104.2(5) . . ?
H28D C28 H28C 108.9 . . ?
H28B C28 H28A 108.7 . . ?
C27 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27A C28 H28D 110.9 . . ?
C27A C28 H28C 110.9 . . ?
C57 C58 H58A 111.7 . . ?
C57 C58 H58B 111.7 . . ?
C57 C58 H58C 111.5 . . ?
C57 C58 H58D 111.5 . . ?
C57 C58 C59 100.2(3) . . ?
H58A C58 H58B 109.5 . . ?
H58C C58 H58D 109.3 . . ?
C59 C58 H58A 111.7 . . ?
C59 C58 H58B 111.7 . . ?
C59A C58 C57 101.4(5) . . ?
C59A C58 H58C 111.5 . . ?
C59A C58 H58D 111.5 . . ?
C29 C30 H30A 111 . . ?
C29 C30 H30B 111 . . ?
H30A C30 H30B 109 . . ?
C31 C30 C29 103.7(8) . . ?
C31 C30 H30A 111 . . ?
C31 C30 H30B 111 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C28 C27 C26 106.0(5) . . ?
H27A C27 H27B 108.7 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
O1 C21 H21A 111.6 . . ?
O1 C21 H21B 111.6 . . ?
O1 C21 C22 100.9(4) . . ?
H21A C21 H21B 109.4 . . ?
C22 C21 H21A 111.6 . . ?
C22 C21 H21B 111.6 . . ?
C60 C59 C58 98.2(4) . . ?
C60 C59 H59A 112.1 . . ?
C60 C59 H59B 112.1 . . ?
C58 C59 H59A 112.1 . . ?
C58 C59 H59B 112.1 . . ?
H59A C59 H59B 109.8 . . ?
C25 C26 C27 100.7(4) . . ?
C25 C26 H26A 111.6 . . ?
C25 C26 H26B 111.6 . . ?
C27 C26 H26A 111.6 . . ?
C27 C26 H26B 111.6 . . ?
H26A C26 H26B 109.4 . . ?
O1 C24 H24A 110.5 . . ?
O1 C24 H24B 110.5 . . ?
O1 C24 C23 106.1(4) . . ?
H24A C24 H24B 108.7 . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 C21 104.4(5) . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H23A C23A H23B 109.1 . . ?
C22A C23A H23A 111.2 . . ?
C22A C23A H23B 111.2 . . ?
C22A C23A C24A 102.8(7) . . ?
C24A C23A H23A 111.2 . . ?
C24A C23A H23B 111.2 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C30 C31 C32 109.0(8) . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
Ni2A C45A H45A 114.2 2_667 . ?
C52A C45A H45A 114.2 . . ?
C46A C45A H45A 114.2 . . ?
C46A C45A C52A 121.6(11) . . ?
C49A C50A H50A 117.6 . . ?
C49A C50A C51A 124.9(15) . . ?
C51A C50A H50A 117.6 . . ?
H47C C47A H47D 107.7 . . ?
C46A C47A H47C 108.9 . . ?
C46A C47A H47D 108.9 . . ?
C46A C47A C48A 113.5(14) . . ?
C48A C47A H47C 108.9 . . ?
C48A C47A H47D 108.9 . . ?
C45A C52A H52C 109.5 . . ?
C45A C52A H52D 109.5 . . ?
C45A C52A C51A 110.5(15) . . ?
H52C C52A H52D 108.1 . . ?
C51A C52A H52C 109.5 . . ?
C51A C52A H52D 109.5 . . ?
C50A C49A H49A 116.5 . . ?
C50A C49A C48A 127.0(16) . . ?
C48A C49A H49A 116.5 . . ?
Ni2A C46A H46A 111.9 2_667 . ?
C45A C46A C47A 127.5(13) . . ?
C45A C46A H46A 111.9 . . ?
C47A C46A H46A 111.9 . . ?
C47A C48A H48C 109.4 . . ?
C47A C48A H48D 109.4 . . ?
C49A C48A C47A 111.3(15) . . ?
C49A C48A H48C 109.4 . . ?
C49A C48A H48D 109.4 . . ?
H48C C48A H48D 108 . . ?
H55C C55A H55D 109.1 . . ?
C54A C55A H55C 111.2 . . ?
C54A C55A H55D 111.2 . . ?
C54A C55A C56A 102.7(13) . . ?
C56A C55A H55C 111.2 . . ?
C56A C55A H55D 111.2 . . ?
C53 C54A C55A 101.5(6) . . ?
C53 C54A H54C 111.5 . . ?
C53 C54A H54D 111.5 . . ?
C55A C54A H54C 111.5 . . ?
C55A C54A H54D 111.5 . . ?
H54C C54A H54D 109.3 . . ?
C25 C26A H26C 110.2 . . ?
C25 C26A H26D 110.2 . . ?
H26C C26A H26D 108.5 . . ?
C27A C26A C25 107.7(7) . . ?
C27A C26A H26C 110.2 . . ?
C27A C26A H26D 110.2 . . ?
C60 C59A H59C 110.1 . . ?
C60 C59A H59D 110.1 . . ?
C58 C59A C60 108.0(7) . . ?
C58 C59A H59C 110.1 . . ?
C58 C59A H59D 110.1 . . ?
H59C C59A H59D 108.4 . . ?
C29 C30A H30C 110.5 . . ?
C29 C30A H30D 110.5 . . ?
C29 C30A C31A 106.3(5) . . ?
H30C C30A H30D 108.7 . . ?
C31A C30A H30C 110.5 . . ?
C31A C30A H30D 110.5 . . ?
C32 C31A C30A 107.4(6) . . ?
C32 C31A H31C 110.2 . . ?
C32 C31A H31D 110.2 . . ?
C30A C31A H31C 110.2 . . ?
C30A C31A H31D 110.2 . . ?
H31C C31A H31D 108.5 . . ?
C24 C23 H23C 110.8 . . ?
C24 C23 H23D 110.8 . . ?
C22 C23 C24 104.7(4) . . ?
C22 C23 H23C 110.8 . . ?
C22 C23 H23D 110.8 . . ?
H23C C23 H23D 108.9 . . ?
C23A C22A H22C 111.6 . . ?
C23A C22A H22D 111.6 . . ?
C23A C22A C21A 101.0(7) . . ?
H22C C22A H22D 109.4 . . ?
C21A C22A H22C 111.6 . . ?
C21A C22A H22D 111.6 . . ?
C23A C24A H24C 110.4 . . ?
C23A C24A H24D 110.4 . . ?
H24C C24A H24D 108.6 . . ?
O1A C24A C23A 106.5(9) . . ?
O1A C24A H24C 110.4 . . ?
O1A C24A H24D 110.4 . . ?
C22A C21A H21C 110.5 . . ?
C22A C21A H21D 110.5 . . ?
H21C C21A H21D 108.7 . . ?
O1A C21A C22A 106.0(8) . . ?
O1A C21A H21C 110.5 . . ?
O1A C21A H21D 110.5 . . ?
C8 C9A H9A 115.1 . . ?
C10A C9A C8 129.8(19) . . ?
C10A C9A H9A 115.1 . . ?
C9A C10A H10A 123 . . ?
C9A C10A C11A 113.9(18) . . ?
C11A C10A H10A 123 . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A C10A 118.7(14) . . ?
C12A C11A H11A 120.6 . . ?
C7 C12A C11A 128.3(14) . . ?
C7 C12A H12A 115.9 . . ?
C11A C12A H12A 115.9 . . ?
Na3 C40A H40A 72.4 2_667 . ?
C41A C40A H40A 118.6 . . ?
C41A C40A Na4A 98.1(17) . . ?
C39A C40A H40A 118.6 . . ?
C39A C40A C41A 123(2) . . ?
C39A C40A Na4A 73.9(14) . . ?
Na4A C40A H40A 98.2 . . ?
C40A C41A H41A 117.8 . . ?
C42A C41A C40A 124(2) . . ?
C42A C41A H41A 117.8 . . ?
C41A C42A H42A 124.1 . . ?
C41A C42A C43A 112(2) . . ?
C43A C42A H42A 124.1 . . ?
C42A C43A H43A 119.6 . . ?
C44A C43A C42A 120.8(18) . . ?
C44A C43A H43A 119.6 . . ?
C43A C44A H44A 118.3 . . ?
C43A C44A C39A 123.3(15) . . ?
C43A C44A Na4A 95.2(14) . . ?
C39A C44A H44A 118.3 . . ?
C39A C44A Na4A 57.7(8) . . ?
Na4A C44A H44A 117.9 . . ?
C40A C39A Ni2A 130.8(14) . . ?
C40A C39A C44A 116.6(15) . . ?
C44A C39A Ni2A 112.1(9) . . ?
C28 C27A H27C 111.4 . . ?
C28 C27A H27D 111.4 . . ?
C26A C27A C28 102.0(7) . . ?
C26A C27A H27C 111.4 . . ?
C26A C27A H27D 111.4 . . ?
H27C C27A H27D 109.2 . . ?
C24A O1A Na1 125.6(7) . . ?
C24A O1A C21A 109.6(9) . . ?
C21A O1A Na1 124.7(6) . . ?
O5 Na4A Ni2A 137.5(5) . . ?
O5 Na4A C60 23.92(18) . . ?
O5 Na4A C40A 132.6(9) . . ?
O5 Na4A C44A 102.7(6) . . ?
O5 Na4A C39A 129.5(7) . . ?
O5 Na4A C33A 126.1(8) . . ?
O5 Na4A C38A 131.5(9) . . ?
O5 Na4A O6A 90.9(8) . . ?
C60 Na4A Ni2A 120.8(3) . . ?
C40A Na4A Ni2A 60.1(7) . . ?
C40A Na4A C60 149.3(8) . . ?
C40A Na4A C44A 48.4(7) . . ?
C44A Na4A Ni2A 51.7(3) . . ?
C44A Na4A C60 105.5(5) . . ?
C39A Na4A Ni2A 35.9(4) . . ?
C39A Na4A C60 130.6(6) . . ?
C39A Na4A C40A 30.8(7) . . ?
C39A Na4A C44A 26.9(4) . . ?
C39A Na4A C38A 88.2(8) . . ?
C33A Na4A Ni2A 35.4(5) . . ?
C33A Na4A C60 102.4(7) . . ?
C33A Na4A C40A 91.6(9) . . ?
C33A Na4A C44A 83.9(6) . . ?
C33A Na4A C39A 71.2(7) . . ?
C33A Na4A C38A 29.6(6) . . ?
C38A Na4A Ni2A 56.9(6) . . ?
C38A Na4A C60 110.0(7) . . ?
C38A Na4A C40A 95.7(9) . . ?
C38A Na4A C44A 108.5(8) . . ?
O6A Na4A Ni2A 131.5(9) . . ?
O6A Na4A C60 104.0(8) . . ?
O6A Na4A C40A 90.9(10) . . ?
O6A Na4A C44A 134.5(9) . . ?
O6A Na4A C39A 121.1(9) . . ?
O6A Na4A C33A 122.1(10) . . ?
O6A Na4A C38A 92.7(9) . . ?
O4 C56A C55A 96.7(16) . . ?
O4 C56A H56C 112.4 . . ?
O4 C56A H56D 112.4 . . ?
C55A C56A H56C 112.4 . . ?
C55A C56A H56D 112.4 . . ?
H56C C56A H56D 110 . . ?
C33A C34A H34A 125.1 . . ?
C35A C34A H34A 125.1 . . ?
C35A C34A C33A 110(3) . . ?
Ni2A C33A Na3 62.8(7) . . ?
Ni2A C33A Na4A 95.6(9) . . ?
Na4A C33A Na3 129.1(8) . . ?
C34A C33A Na3 131(2) . . ?
C34A C33A Ni2A 109.7(17) . . ?
C34A C33A Na4A 99(2) . . ?
C38A C33A Na3 79.7(14) . . ?
C38A C33A Ni2A 124.9(19) . . ?
C38A C33A Na4A 77.4(14) . . ?
C38A C33A C34A 125(2) . . ?
Na3 C38A H38A 60.9 . . ?
Na4A C38A Na3 124.5(10) . . ?
Na4A C38A H38A 98.2 . . ?
C33A C38A Na3 74.8(16) . . ?
C33A C38A Na4A 73.0(13) . . ?
C33A C38A H38A 118.3 . . ?
C33A C38A C37A 123.3(18) . . ?
C37A C38A Na3 136.4(13) . . ?
C37A C38A Na4A 99.0(13) . . ?
C37A C38A H38A 118.3 . . ?
C38A C37A H37A 122.7 . . ?
C38A C37A C36A 114.5(19) . . ?
C36A C37A H37A 122.7 . . ?
C37A C36A H36A 121.2 . . ?
C35A C36A C37A 118(3) . . ?
C35A C36A H36A 121.2 . . ?
C34A C35A C36A 129(4) . . ?
C34A C35A H35A 115.6 . . ?
C36A C35A H35A 115.6 . . ?
C50A C51A H51C 109.1 . . ?
C50A C51A H51D 109.1 . . ?
C52A C51A C50A 112.3(17) . . ?
C52A C51A H51C 109.1 . . ?
C52A C51A H51D 109.1 . . ?
H51C C51A H51D 107.9 . . ?
C62 C61A H61C 109.5 . . ?
C62 C61A H61D 109.5 . . ?
C62 C61A O6A 110.9(17) . . ?
H61C C61A H61D 108 . . ?
O6A C61A H61C 109.5 . . ?
O6A C61A H61D 109.5 . . ?
C64 C63A H63D 112 . . ?
C64 C63A H63C 112 . . ?
C62 C63A C64 99.0(15) . . ?
C62 C63A H63D 112 . . ?
C62 C63A H63C 112 . . ?
H63D C63A H63C 109.7 . . ?
C64 O6A Na4A 150.9(14) . . ?
C61A O6A C64 72.8(12) . . ?
C61A O6A Na4A 134.6(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Na1 2.7879(8) 2_566 ?
Ni1 Na1 2.9197(7) . ?
Ni1 Na2 2.9371(9) . ?
Ni1 C1 1.9626(19) . ?
Ni1 C14 1.9600(19) . ?
Ni1 C13 1.9635(19) . ?
Ni1 C7 1.9594(19) . ?
Ni2 Na3 2.8252(9) 2_667 ?
Ni2 Na3 2.7998(8) . ?
Ni2 Na4 3.065(3) . ?
Ni2 C39 1.956(5) . ?
Ni2 C46 1.974(4) . ?
Ni2 C33 1.959(4) . ?
Ni2 C45 1.958(3) . ?
Na1 Na1 3.7356(14) 2_566 ?
Na1 C1 2.7048(19) . ?
Na1 C14 2.794(2) . ?
Na1 O1 2.323(5) . ?
Na1 C13 2.941(2) 2_566 ?
Na1 C7 2.888(2) 2_566 ?
Na1 C2 3.004(2) . ?
Na1 C12A 2.95(2) 2_566 ?
Na1 O1A 2.202(11) . ?
Na3 O4 2.2841(16) . ?
Na3 Ni2A 2.7258(19) . ?
Na3 Ni2A 2.924(2) 2_667 ?
Na3 C39 2.771(7) 2_667 ?
Na3 C46 2.746(4) . ?
Na3 C33 2.802(4) . ?
Na3 C45 2.789(3) 2_667 ?
Na3 C45A 2.787(11) 2_667 ?
Na3 C46A 2.745(18) . ?
Na3 C39A 2.760(16) 2_667 ?
Na4 O5 2.300(3) . ?
Na4 O6 2.285(4) . ?
Na4 C39 2.547(8) . ?
Na4 C34 3.044(7) . ?
Na4 C40 2.808(4) . ?
Na4 C44 2.909(5) . ?
Na4 C33 2.567(5) . ?
Na4 C38 2.840(6) . ?
Na2 O2 2.251(2) . ?
Na2 O3 2.302(2) . ?
Na2 C1 2.6033(18) . ?
Na2 C7 2.545(2) . ?
Na2 C6 2.774(2) . ?
Na2 C8 2.726(3) . ?
Na2 C12 3.117(13) . ?
O4 C56 1.430(8) . ?
O4 C53 1.432(3) . ?
O4 C56A 1.50(3) . ?
O5 C57 1.443(3) . ?
O5 C60 1.417(3) . ?
O5 Na4A 2.230(16) . ?
O6 C64 1.399(6) . ?
O6 C61 1.393(7) . ?
O2 C25 1.424(3) . ?
O2 C28 1.403(4) . ?
O3 C32 1.428(3) . ?
O3 C29 1.427(4) . ?
C1 C2 1.420(3) . ?
C1 C6 1.422(3) . ?
C14 H14 1 . ?
C14 C13 1.447(3) . ?
C14 C15 1.519(3) . ?
O1 C21 1.410(7) . ?
O1 C24 1.438(6) . ?
C13 H13 1 . ?
C13 C20 1.524(3) . ?
C7 C8 1.426(3) . ?
C7 C12 1.491(15) . ?
C7 C12A 1.30(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 C19 1.554(3) . ?
C2 H2 0.95 . ?
C2 C3 1.394(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C19 C18 1.501(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C15 C16 1.551(3) . ?
Ni2A C45A 1.941(15) 2_667 ?
Ni2A C46A 1.98(2) 2_667 ?
Ni2A C39A 1.999(14) . ?
Ni2A Na4A 3.403(14) . ?
Ni2A C33A 1.98(2) . ?
C39 C40 1.421(5) . ?
C39 C44 1.421(6) . ?
C6 H6 0.95 . ?
C6 C5 1.390(3) . ?
C18 H18 0.95 . ?
C18 C17 1.322(3) . ?
C43 H43 0.95 . ?
C43 C42 1.334(10) . ?
C43 C44 1.401(6) . ?
C17 H17 0.95 . ?
C17 C16 1.500(3) . ?
C8 H8A 1 . ?
C8 H8B 1 . ?
C8 C9 1.365(14) . ?
C8 C9A 1.45(2) . ?
C42 H42 0.95 . ?
C42 C41 1.419(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C5 H5 0.95 . ?
C5 C4 1.378(4) . ?
C3 H3 0.95 . ?
C3 C4 1.378(3) . ?
C12 H12 0.95 . ?
C12 C11 1.391(17) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C56 C55 1.497(8) . ?
C4 H4 0.95 . ?
C34 H34 0.95 . ?
C34 C35 1.391(12) . ?
C34 C33 1.437(7) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25 H25C 0.99 . ?
C25 H25D 0.99 . ?
C25 C26 1.449(5) . ?
C25 C26A 1.480(8) . ?
C40 H40 0.95 . ?
C40 C41 1.395(4) . ?
C46 H46 1 . ?
C46 C45 1.444(5) . ?
C46 C47 1.522(5) . ?
C9 H9 0.95 . ?
C9 C10 1.46(2) . ?
C44 H44 0.95 . ?
C35 H35 0.95 . ?
C35 C36 1.380(10) . ?
C33 C38 1.430(6) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C57 C58 1.477(5) . ?
C45 H45 1 . ?
C45 C52 1.507(4) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 H53C 0.99 . ?
C53 H53D 0.99 . ?
C53 C54 1.489(4) . ?
C53 C54A 1.371(9) . ?
C41 H41 0.95 . ?
C38 H38 0.95 . ?
C38 C37 1.391(7) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 C48 1.558(5) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 C52 1.551(7) . ?
C51 C50 1.496(8) . ?
C11 H11 0.95 . ?
C11 C10 1.355(18) . ?
C10 H10 0.95 . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C60 H60D 0.99 . ?
C60 H60C 0.99 . ?
C60 C59 1.472(5) . ?
C60 C59A 1.467(10) . ?
C60 Na4A 3.130(16) . ?
C37 H37 0.95 . ?
C37 C36 1.374(9) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C48 C49 1.489(6) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C64 H64B 0.99 . ?
C64 H64A 0.99 . ?
C64 H64C 0.99 . ?
C64 H64D 0.99 . ?
C64 C63 1.502(9) . ?
C64 C63A 1.61(3) . ?
C64 O6A 1.72(2) . ?
C50 H50 0.95 . ?
C50 C49 1.311(5) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 H32C 0.99 . ?
C32 H32D 0.99 . ?
C32 C31 1.474(9) . ?
C32 C31A 1.445(8) . ?
C49 H49 0.95 . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C63 C62 1.510(8) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C55 C54 1.523(4) . ?
C36 H36 0.95 . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C62 H62C 0.99 . ?
C62 H62D 0.99 . ?
C62 C61 1.493(6) . ?
C62 C61A 1.63(3) . ?
C62 C63A 1.51(3) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 H29C 0.99 . ?
C29 H29D 0.99 . ?
C29 C30 1.715(15) . ?
C29 C30A 1.353(8) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C28 H28D 0.99 . ?
C28 H28C 0.99 . ?
C28 H28B 0.99 . ?
C28 H28A 0.99 . ?
C28 C27 1.457(7) . ?
C28 C27A 1.691(13) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C58 H58C 0.99 . ?
C58 H58D 0.99 . ?
C58 C59 1.631(7) . ?
C58 C59A 1.435(13) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C31 1.411(13) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C26 1.534(7) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 C22 1.562(8) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24 C23 1.509(8) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22 C23 1.467(9) . ?
C23A H23A 0.99 . ?
C23A H23B 0.99 . ?
C23A C22A 1.475(12) . ?
C23A C24A 1.532(13) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C45A H45A 1 . ?
C45A C52A 1.532(18) . ?
C45A C46A 1.45(2) . ?
C50A H50A 0.95 . ?
C50A C49A 1.26(2) . ?
C50A C51A 1.58(3) . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C47A C46A 1.50(2) . ?
C47A C48A 1.59(2) . ?
C52A H52C 0.99 . ?
C52A H52D 0.99 . ?
C52A C51A 1.53(3) . ?
C49A H49A 0.95 . ?
C49A C48A 1.48(2) . ?
C46A H46A 1 . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?
C55A H55C 0.99 . ?
C55A H55D 0.99 . ?
C55A C54A 1.522(12) . ?
C55A C56A 1.57(3) . ?
C54A H54C 0.99 . ?
C54A H54D 0.99 . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C26A C27A 1.446(14) . ?
C59A H59C 0.99 . ?
C59A H59D 0.99 . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C30A C31A 1.464(10) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C23 H23C 0.99 . ?
C23 H23D 0.99 . ?
C22A H22C 0.99 . ?
C22A H22D 0.99 . ?
C22A C21A 1.512(13) . ?
C24A H24C 0.99 . ?
C24A H24D 0.99 . ?
C24A O1A 1.397(12) . ?
C21A H21C 0.99 . ?
C21A H21D 0.99 . ?
C21A O1A 1.398(14) . ?
C9A H9A 0.95 . ?
C9A C10A 1.20(3) . ?
C10A H10A 0.95 . ?
C10A C11A 1.41(2) . ?
C11A H11A 0.95 . ?
C11A C12A 1.40(2) . ?
C12A H12A 0.95 . ?
C40A H40A 0.95 . ?
C40A C41A 1.42(3) . ?
C40A C39A 1.40(3) . ?
C40A Na4A 2.64(4) . ?
C41A H41A 0.95 . ?
C41A C42A 1.33(3) . ?
C42A H42A 0.95 . ?
C42A C43A 1.63(4) . ?
C43A H43A 0.95 . ?
C43A C44A 1.31(3) . ?
C44A H44A 0.95 . ?
C44A C39A 1.406(17) . ?
C44A Na4A 3.09(2) . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?
Na4A C33A 2.58(3) . ?
Na4A C38A 2.63(2) . ?
Na4A O6A 2.265(19) . ?
C56A H56C 0.99 . ?
C56A H56D 0.99 . ?
C34A H34A 0.95 . ?
C34A C33A 1.45(5) . ?
C34A C35A 1.37(4) . ?
C33A C38A 1.33(3) . ?
C38A H38A 0.95 . ?
C38A C37A 1.43(3) . ?
C37A H37A 0.95 . ?
C37A C36A 1.44(3) . ?
C36A H36A 0.95 . ?
C36A C35A 1.42(3) . ?
C35A H35A 0.95 . ?
C51A H51C 0.99 . ?
C51A H51D 0.99 . ?
C61A H61C 0.99 . ?
C61A H61D 0.99 . ?
C61A O6A 1.71(3) . ?
C63A H63D 0.99 . ?
C63A H63C 0.99 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C1 C2 Na1 70.60(12) . . . . ?
Ni1 C1 C2 C3 -175.65(17) . . . . ?
Ni1 C1 C6 Na2 70.59(12) . . . . ?
Ni1 C1 C6 C5 174.08(17) . . . . ?
Ni1 C14 C13 C20 109.32(18) . . . . ?
Ni1 C14 C15 C16 -151.42(14) . . . . ?
Ni1 C13 C20 C19 148.24(14) . . . . ?
Ni1 C7 C8 Na2 -72.87(13) . . . . ?
Ni1 C7 C8 C9 -168.0(8) . . . . ?
Ni1 C7 C8 C9A 175.1(12) . . . . ?
Ni1 C7 C12 Na2 83.4(4) . . . . ?
Ni1 C7 C12 C11 171.1(6) . . . . ?
Ni1 C7 C12A C11A -180.0(13) . . . . ?
Ni2 C39 C40 Na4 81.4(4) . . . . ?
Ni2 C39 C40 C41 166.8(3) . . . . ?
Ni2 C39 C44 Na4 -82.8(5) . . . . ?
Ni2 C39 C44 C43 -166.2(5) . . . . ?
Ni2 C46 C45 C52 -115.6(3) . . . . ?
Ni2 C46 C47 C48 131.2(3) . . . . ?
Ni2 C33 C38 Na4 -80.2(3) . . . . ?
Ni2 C33 C38 C37 -172.6(4) . . . . ?
Ni2 C45 C52 C51 -170.3(3) . . . . ?
Na1 C1 C2 C3 113.8(2) . . . . ?
Na1 C1 C6 Na2 157.99(11) . . . . ?
Na1 C1 C6 C5 -98.5(2) . . . . ?
Na1 O1 C21 C22 102.1(5) . . . . ?
Na1 O1 C24 C23 -104.2(5) . . . . ?
Na1 C7 C8 Na2 -156.85(16) 2_566 . . . ?
Na1 C7 C8 C9 108.0(8) 2_566 . . . ?
Na1 C7 C8 C9A 91.1(12) 2_566 . . . ?
Na1 C7 C12 Na2 145.16(11) 2_566 . . . ?
Na1 C7 C12 C11 -127.1(8) 2_566 . . . ?
Na1 C7 C12A C11A -128.8(15) 2_566 . . . ?
Na1 C2 C3 C4 81.2(3) . . . . ?
Na3 O4 C56 C55 121.1(3) . . . . ?
Na3 O4 C53 C54 -114.1(2) . . . . ?
Na3 O4 C53 C54A -159.0(5) . . . . ?
Na3 O4 C56A C55A 175.3(7) . . . . ?
Na3 C39 C40 Na4 164.3(4) 2_667 . . . ?
Na3 C39 C40 C41 -110.3(3) 2_667 . . . ?
Na3 C39 C44 Na4 -151.0(2) 2_667 . . . ?
Na3 C39 C44 C43 125.6(5) 2_667 . . . ?
Na3 C33 C38 Na4 -161.1(3) . . . . ?
Na3 C33 C38 C37 106.5(5) . . . . ?
Na3 C40A C41A C42A -93(3) 2_667 . . . ?
Na3 C40A C39A Ni2A -62.4(16) 2_667 . . . ?
Na3 C40A C39A C44A 126.7(14) 2_667 . . . ?
Na3 C33A C38A Na4A -134.2(7) . . . . ?
Na3 C33A C38A C37A 136.0(19) . . . . ?
Na3 C38A C37A C36A 101(2) . . . . ?
Na4 O5 C57 C58 -127.8(2) . . . . ?
Na4 O5 C60 C59 153.5(3) . . . . ?
Na4 O6 C64 C63 179.1(4) . . . . ?
Na4 O6 C61 C62 160.8(3) . . . . ?
Na4 C39 C40 C41 85.4(4) . . . . ?
Na4 C39 C44 C43 -83.4(5) . . . . ?
Na4 C40 C41 C42 68.0(5) . . . . ?
Na4 C33 C38 C37 -92.4(5) . . . . ?
Na4 C38 C37 C36 -70.7(6) . . . . ?
Na2 O2 C25 C26 -177.8(2) . . . . ?
Na2 O2 C25 C26A -114.2(4) . . . . ?
Na2 O2 C28 C27 162.6(4) . . . . ?
Na2 O2 C28 C27A 129.6(5) . . . . ?
Na2 O3 C32 C31 -122.6(5) . . . . ?
Na2 O3 C32 C31A -162.7(6) . . . . ?
Na2 O3 C29 C30 122.3(4) . . . . ?
Na2 O3 C29 C30A 151.1(4) . . . . ?
Na2 C1 C2 Na1 158.35(11) . . . . ?
Na2 C1 C2 C3 -87.9(2) . . . . ?
Na2 C1 C6 C5 103.5(2) . . . . ?
Na2 C7 C8 C9 -95.2(8) . . . . ?
Na2 C7 C8 C9A -112.0(12) . . . . ?
Na2 C7 C12 C11 87.7(8) . . . . ?
Na2 C7 C12A C11A 86.6(15) . . . . ?
Na2 C6 C5 C4 79.7(2) . . . . ?
Na2 C8 C9 C10 -78.6(9) . . . . ?
Na2 C8 C9A C10A -71(2) . . . . ?
Na2 C12 C11 C10 54.7(9) . . . . ?
O4 C56 C55 C54 8.6(5) . . . . ?
O4 C53 C54 C55 -32.1(3) . . . . ?
O4 C53 C54A C55A -4.8(8) . . . . ?
O5 C57 C58 C59 -39.3(4) . . . . ?
O5 C57 C58 C59A 3.6(6) . . . . ?
O5 C60 C59 C58 -25.1(4) . . . . ?
O5 C60 C59A C58 45.0(8) . . . . ?
O6 C64 C63 C62 8.7(5) . . . . ?
O2 C25 C26 C27 34.8(4) . . . . ?
O2 C25 C26A C27A -30.8(8) . . . . ?
O2 C28 C27 C26 9.7(6) . . . . ?
O2 C28 C27A C26A 1.5(9) . . . . ?
O3 C32 C31 C30 -14.3(8) . . . . ?
O3 C32 C31A C30A 16.5(9) . . . . ?
O3 C29 C30 C31 22.3(7) . . . . ?
O3 C29 C30A C31A 12.9(7) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C1 C6 C5 C4 1.4(4) . . . . ?
C14 C13 C20 C19 67.1(2) . . . . ?
C14 C15 C16 C17 100.9(2) . . . . ?
O1 C21 C22 C23 35.7(8) . . . . ?
O1 C24 C23 C22 -10.4(7) . . . . ?
C13 C14 C15 C16 -70.9(2) . . . . ?
C13 C20 C19 C18 -102.9(2) . . . . ?
C7 C8 C9 C10 -4.1(12) . . . . ?
C7 C8 C9A C10A 7(3) . . . . ?
C7 C12 C11 C10 -2.6(13) . . . . ?
C20 C19 C18 C17 75.9(3) . . . . ?
C2 C1 C6 Na2 -104.66(15) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C19 C18 C17 C16 -0.4(4) . . . . ?
C15 C14 C13 Ni1 -106.75(18) . . . . ?
C15 C14 C13 C20 2.6(3) . . . . ?
Ni2A C45A C52A C51A 153.4(12) 2_667 . . . ?
Ni2A C45A C46A C47A -110(2) 2_667 . . . ?
Ni2A C33A C38A Na3 46.1(16) . . . . ?
Ni2A C33A C38A Na4A -88.1(17) . . . . ?
Ni2A C33A C38A C37A -177.8(16) . . . . ?
C39 C40 C41 C42 1.6(7) . . . . ?
C6 C1 C2 Na1 -114.29(15) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C18 C17 C16 C15 -72.9(3) . . . . ?
C43 C42 C41 C40 0.4(11) . . . . ?
C8 C7 C12 Na2 -83.8(3) . . . . ?
C8 C7 C12 C11 3.8(10) . . . . ?
C8 C7 C12A C11A -2.5(16) . . . . ?
C8 C9 C10 C11 5.5(13) . . . . ?
C8 C9A C10A C11A -5(3) . . . . ?
C42 C43 C44 Na4 -61.6(8) . . . . ?
C42 C43 C44 C39 0.7(11) . . . . ?
C12 C7 C8 Na2 94.8(6) . . . . ?
C12 C7 C8 C9 -0.3(8) . . . . ?
C12 C11 C10 C9 -2.3(12) . . . . ?
C56 O4 C53 C54 39.1(3) . . . . ?
C56 C55 C54 C53 14.4(4) . . . . ?
C34 C35 C36 C37 1.5(10) . . . . ?
C34 C33 C38 Na4 93.4(4) . . . . ?
C34 C33 C38 C37 1.0(7) . . . . ?
C25 O2 C28 C27 12.7(5) . . . . ?
C25 O2 C28 C27A -20.3(6) . . . . ?
C25 C26A C27A C28 17.0(9) . . . . ?
C40 C39 C44 Na4 84.5(5) . . . . ?
C40 C39 C44 C43 1.1(8) . . . . ?
C46 C45 C52 C51 -85.8(4) . . . . ?
C46 C47 C48 C49 28.5(5) . . . . ?
C44 C39 C40 Na4 -87.6(5) . . . . ?
C44 C39 C40 C41 -2.2(7) . . . . ?
C44 C43 C42 C41 -1.4(13) . . . . ?
C35 C34 C33 Ni2 173.8(5) . . . . ?
C35 C34 C33 Na3 -119.0(6) . . . . ?
C35 C34 C33 Na4 87.6(6) . . . . ?
C35 C34 C33 C38 0.5(8) . . . . ?
C33 C34 C35 C36 -1.8(11) . . . . ?
C33 C38 C37 C36 -1.3(9) . . . . ?
C57 O5 C60 C59 2.0(4) . . . . ?
C57 O5 C60 C59A -41.6(6) . . . . ?
C57 O5 C60 Na4A -141.5(5) . . . . ?
C57 C58 C59 C60 38.2(4) . . . . ?
C57 C58 C59A C60 -30.7(9) . . . . ?
C45 C46 C47 C48 53.3(5) . . . . ?
C53 O4 C56 C55 -30.1(4) . . . . ?
C53 O4 C56A C55A 40.5(14) . . . . ?
C38 C37 C36 C35 0.0(9) . . . . ?
C47 C46 C45 Ni2 105.4(3) . . . . ?
C47 C46 C45 C52 -10.2(5) . . . . ?
C47 C48 C49 C50 -82.8(5) . . . . ?
C51 C50 C49 C48 -0.4(7) . . . . ?
C60 O5 C57 C58 25.3(3) . . . . ?
C52 C51 C50 C49 36.1(7) . . . . ?
C64 O6 C61 C62 -32.8(5) . . . . ?
C64 C63 C62 C61 -27.2(5) . . . . ?
C50 C51 C52 C45 46.5(5) . . . . ?
C32 O3 C29 C30 -31.5(4) . . . . ?
C32 O3 C29 C30A -2.6(5) . . . . ?
C63 C62 C61 O6 35.9(5) . . . . ?
C62 C61A O6A C64 -59.4(17) . . . . ?
C62 C61A O6A Na4A 132.5(19) . . . . ?
C61 O6 C64 C63 15.3(5) . . . . ?
C29 O3 C32 C31 31.2(5) . . . . ?
C29 O3 C32 C31A -8.9(7) . . . . ?
C29 C30 C31 C32 -5.1(8) . . . . ?
C29 C30A C31A C32 -18.5(9) . . . . ?
C28 O2 C25 C26 -31.4(4) . . . . ?
C28 O2 C25 C26A 32.2(5) . . . . ?
C28 C27 C26 C25 -27.4(6) . . . . ?
C21 O1 C24 C23 34.8(6) . . . . ?
C21 C22 C23 C24 -15.0(8) . . . . ?
C24 O1 C21 C22 -42.9(6) . . . . ?
C23A C22A C21A O1A 36.1(11) . . . . ?
C23A C24A O1A Na1 176.4(8) . . . . ?
C23A C24A O1A C21A -0.2(15) . . . . ?
C45A C52A C51A C50A -104.6(18) . . . . ?
C50A C49A C48A C47A -74(2) . . . . ?
C52A C45A C46A Ni2A 108.3(16) . . . 2_667 ?
C52A C45A C46A C47A -2(3) . . . . ?
C49A C50A C51A C52A 77(3) . . . . ?
C46A C45A C52A C51A 72(2) . . . . ?
C46A C47A C48A C49A 101.4(17) . . . . ?
C48A C47A C46A Ni2A -152.3(12) . . . 2_667 ?
C48A C47A C46A C45A -70(2) . . . . ?
C54A C55A C56A O4 -44.4(16) . . . . ?
C22A C23A C24A O1A 23.1(13) . . . . ?
C22A C21A O1A Na1 160.9(7) . . . . ?
C22A C21A O1A C24A -22.5(14) . . . . ?
C24A C23A C22A C21A -34.6(10) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
C10A C11A C12A C7 4(2) . . . . ?
C12A C7 C8 Na2 109.5(10) . . . . ?
C12A C7 C8 C9A -2.5(11) . . . . ?
C40A C41A C42A C43A 3(4) . . . . ?
C41A C40A C39A Ni2A 171.6(16) . . . . ?
C41A C40A C39A C44A 1(4) . . . . ?
C41A C42A C43A C44A 0(4) . . . . ?
C42A C43A C44A C39A -3(4) . . . . ?
C42A C43A C44A Na4A -58(3) . . . . ?
C43A C44A C39A Ni2A -169.6(18) . . . . ?
C43A C44A C39A C40A 3(3) . . . . ?
C39A C40A C41A C42A -4(4) . . . . ?
Na4A O5 C57 C58 -113.4(4) . . . . ?
Na4A O5 C60 C59A 99.9(7) . . . . ?
Na4A C60 C59A C58 84.9(8) . . . . ?
Na4A C40A C41A C42A 72(3) . . . . ?
Na4A C40A C39A Ni2A 82.2(17) . . . . ?
Na4A C40A C39A C44A -88.7(14) . . . . ?
Na4A C44A C39A Ni2A -96.3(8) . . . . ?
Na4A C44A C39A C40A 76.2(18) . . . . ?
Na4A C33A C38A Na3 134.2(7) . . . . ?
Na4A C33A C38A C37A -90(2) . . . . ?
Na4A C38A C37A C36A -78(2) . . . . ?
C56A O4 C53 C54A -24.8(11) . . . . ?
C56A C55A C54A C53 31.1(13) . . . . ?
C34A C33A C38A Na3 -134(3) . . . . ?
C34A C33A C38A Na4A 92(3) . . . . ?
C34A C33A C38A C37A 2(4) . . . . ?
C33A C34A C35A C36A -10(6) . . . . ?
C33A C38A C37A C36A -2(3) . . . . ?
C38A C37A C36A C35A -3(4) . . . . ?
C37A C36A C35A C34A 10(6) . . . . ?
C35A C34A C33A Na3 -106(3) . . . . ?
C35A C34A C33A Ni2A -177(3) . . . . ?
C35A C34A C33A Na4A 84(3) . . . . ?
C35A C34A C33A C38A 3(5) . . . . ?
C51A C50A C49A C48A 1(3) . . . . ?
C61A C62 C63A C64 -22.7(15) . . . . ?
C63A C64 O6A Na4A -153(3) . . . . ?
C63A C64 O6A C61A 44.1(18) . . . . ?
C63A C62 C61A O6A 63(2) . . . . ?
O6A C64 C63A C62 -16.4(19) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 0.9998 0.9986 0.0892 -0.0317 -0.1356
-0.0007 -0.9998 -0.9986 -0.0892 0.0317 0.1356
0.0004 0 0.9993 0.0675 0.0134 -0.0128
-0.0004 0 -0.9993 -0.0675 -0.0134 0.0128
-0.9989 1.0003 1 0.0472 0.1028 -0.1392
0.9993 -0.0004 -1.0007 -0.0256 -0.1479 0.0165
-0.9993 0.0004 1.0007 0.0256 0.1479 -0.0165
-0.9996 -0.9995 1.0014 0.0039 0.193 0.1063
0.9996 0.9995 -1.0014 -0.0039 -0.193 -0.1063
0.9993 -1.0003 -0.0008 0.0203 -0.0893 0.1264
-0.9993 1.0003 0.0008 -0.0203 0.0893 -0.1264
0.0026 7.999 -0.0056 0.1733 -0.361 -0.982
6.9978 -0.0031 0.9891 0.3609 -0.9278 0.0125
-6.9978 0.0031 -0.9891 -0.3609 0.9278 -0.0125
-4.0001 -4.9977 0.0093 -0.276 0.7635 0.5993
-0.0026 -7.999 0.0056 -0.1733 0.361 0.982
5.9981 -6.0022 5.9912 0.5265 -0.4554 0.6813
-5.9981 6.0022 -5.9912 -0.5265 0.4554 -0.6813
1.0032 -5.0005 13.992 0.8786 0.2792 0.4378
6.9946 -4.0024 -4.0045 -0.0632 -0.8145 0.5677
4.9941 -0.0016 -10.9993 -0.5329 -0.8201 0.1592
0 7.9994 -7.0006 -0.2992 -0.455 -0.8922
