#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:21:58 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305416 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064292.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_7064292
loop_
_publ_author_name
'Liu, Yuanyuan'
'Lin, Xihao'
'Li, Xinhua'
'Zhang, Weibing'
'Yang, Zhi'
'Xu, Xiangju'
_publ_section_title
;
 The energy-storage mechanism of a battery-type coordination polymer
 electrode material for hybrid supercapacitors
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4322
_journal_page_last               4332
_journal_paper_doi               10.1039/D5NJ04227E
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C42 H27.999 K2.735 Li0.265 Ni6 O14.999 S8'
_chemical_formula_sum            'C42 H28 K2.74 Li0.26 Ni6 O15 S8'
_chemical_formula_weight         1490.16
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-03-17 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.2971(9)
_cell_length_b                   13.2971(9)
_cell_length_c                   18.6295(17)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    193
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.81
_cell_volume                     2852.6(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         1.768
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.8067.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²+9.5513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1579
_reflns_number_total             2271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04227e2.cif
_cod_data_source_block           221102li_lidz311899_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064292.cif.
;
_cod_original_cell_volume        2852.6(5)
_cod_database_code               7064292
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H,H) groups
2. Shared sites
{K2, Li2}
{O3, O8}
3. Uiso/Uaniso restraints and constraints
Uanis(K2) = Uanis(Li2)
Uanis(O3) = Uanis(O8)
4. Others
 Sof(Li2)=0.16667*(1-FVAR(2))
 Sof(K2)=0.16667*FVAR(2)
 Fixed Sof: O3(0.3333) O8(0.1666) H3(0.3333) H8B(0.1666) H8A(0.1666)
5.a Riding coordinates:
 O8(H3), O8(H8B,H8A)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C3(H3A), C4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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 0.57542(7) 0.19050(7) 0.750000 0.0333(2) Uani 1 2 d S T P . .
Ni2 Ni 0.34783(7) 0.01974(8) 0.750000 0.0415(3) Uani 1 2 d S T P . .
K1 K 0.000000 0.000000 0.66615(9) 0.0318(4) Uani 1 3 d S T P A .
S1 S 0.666667 0.333333 0.82425(11) 0.0362(4) Uani 1 3 d S T P . .
S3 S 0.47656(10) 0.04411(10) 0.67307(7) 0.0396(3) Uani 1 1 d . . . . .
K2 K 0.000000 0.000000 0.500000 0.0360(11) Uani 0.735(11) 6 d S T P A 2
O1 O 0.2369(3) 0.0024(4) 0.6825(2) 0.0550(10) Uani 1 1 d . . . . .
O2 O 0.1440(3) 0.0294(3) 0.5941(2) 0.0543(10) Uani 1 1 d . . . . .
O3 O -0.1269(4) -0.0183(4) 0.750000 0.0595(16) Uani 0.6666 2 d S T P A 1
O8 O -0.1269(4) -0.0183(4) 0.750000 0.0595(16) Uani 0.3332 2 d S T P A 2
H3 H -0.200726 -0.053809 0.750000 0.089 Uiso 0.6666 2 d R U P A 1
H8B H -0.179146 -0.084229 0.731630 0.089 Uiso 0.1666 1 d R U P A 2
H8A H -0.163046 0.020791 0.750000 0.089 Uiso 0.3332 2 d R U P A 2
C1 C 0.2353(4) 0.0359(4) 0.6187(3) 0.0453(12) Uani 1 1 d . . . . .
C2 C 0.3403(4) 0.0824(4) 0.5713(3) 0.0460(12) Uani 1 1 d . . . . .
C7 C 0.4466(4) 0.0902(4) 0.5905(3) 0.0438(12) Uani 1 1 d . . . . .
C5 C 0.5227(6) 0.1637(5) 0.4722(3) 0.0606(16) Uani 1 1 d . . . . .
H5 H 0.584064 0.190673 0.438240 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5367(5) 0.1308(5) 0.5407(3) 0.0505(13) Uani 1 1 d . . . . .
H6 H 0.608354 0.136141 0.553568 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3307(5) 0.1174(5) 0.5025(3) 0.0610(15) Uani 1 1 d . . . . .
H3A H 0.259944 0.113554 0.488895 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4187(6) 0.1569(6) 0.4539(3) 0.0691(18) Uani 1 1 d . . . . .
H4 H 0.408705 0.179899 0.407385 0.083 Uiso 1 1 calc R U . . .
Li2 Li 0.000000 0.000000 0.500000 0.0360(11) Uani 0.265(11) 6 d S T P A 1
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Ni1 Ni1 Ni1 60.0 2_655 3_665 ?
Ni2 Ni1 Ni1 115.23(5) . 3_665 ?
Ni2 Ni1 Ni1 175.23(5) . 2_655 ?
S1 Ni1 Ni1 48.22(3) 10_557 3_665 ?
S1 Ni1 Ni1 48.22(3) 10_557 2_655 ?
S1 Ni1 Ni1 48.22(3) . 3_665 ?
S1 Ni1 Ni1 48.22(3) . 2_655 ?
S1 Ni1 Ni2 129.19(4) . . ?
S1 Ni1 Ni2 129.20(4) 10_557 . ?
S1 Ni1 S1 79.41(9) 10_557 . ?
S1 Ni1 S3 100.46(5) . 10_557 ?
S1 Ni1 S3 100.46(5) 10_557 . ?
S1 Ni1 S3 178.20(5) . . ?
S1 Ni1 S3 178.20(5) 10_557 10_557 ?
S3 Ni1 Ni1 130.48(4) 10_557 3_665 ?
S3 Ni1 Ni1 132.88(4) . 2_655 ?
S3 Ni1 Ni1 130.48(4) . 3_665 ?
S3 Ni1 Ni1 132.88(4) 10_557 2_655 ?
S3 Ni1 Ni2 49.58(4) 10_557 . ?
S3 Ni1 Ni2 49.58(4) . . ?
S3 Ni1 S3 79.61(7) 10_557 . ?
S3 Ni2 Ni1 53.17(4) . . ?
S3 Ni2 Ni1 53.17(4) 10_557 . ?
S3 Ni2 S3 84.60(7) 10_557 . ?
O1 Ni2 Ni1 125.68(13) 10_557 . ?
O1 Ni2 Ni1 125.68(13) . . ?
O1 Ni2 S3 95.20(12) . . ?
O1 Ni2 S3 178.60(14) . 10_557 ?
O1 Ni2 S3 95.20(12) 10_557 10_557 ?
O1 Ni2 S3 178.60(14) 10_557 . ?
O1 Ni2 O1 85.0(2) 10_557 . ?
K1 K1 O1 84.46(8) 10_557 3 ?
K1 K1 O1 84.46(8) 10_557 2 ?
K1 K1 H3 56.9 10_557 . ?
K1 K1 H8B 47.31(7) 10_557 10_557 ?
K1 K1 H8B 59.4 10_557 . ?
K1 K1 H8B 59.42(7) 10_557 3 ?
K1 K1 H8B 59.42(7) 10_557 2 ?
K1 K1 H8A 56.0 10_557 . ?
K2 K1 O1 95.54(8) . 2 ?
K2 K1 H8B 132.69(7) . 10_557 ?
K2 K1 H8B 120.58(7) . 2 ?
K2 K1 H8B 120.6 . . ?
K2 K1 H8A 124.0 . . ?
O1 K1 O1 119.08(3) 3 2 ?
O1 K1 H3 50.4 3 . ?
O1 K1 H3 74.0 2 . ?
O1 K1 H8B 39.46(13) 2 3 ?
O1 K1 H8B 135.29(13) 3 3 ?
O1 K1 H8B 85.1 2 . ?
O1 K1 H8B 39.5 3 . ?
O1 K1 H8B 85.06(13) 3 2 ?
O1 K1 H8B 46.95(11) 3 10_557 ?
O1 K1 H8B 135.29(13) 2 2 ?
O1 K1 H8B 84.43(12) 2 10_557 ?
O1 K1 H8A 57.0 2 . ?
O1 K1 H8A 67.4 3 . ?
O2 K1 K1 127.45(10) 2 10_557 ?
O2 K1 K1 127.45(10) . 10_557 ?
O2 K1 K1 127.45(10) 3 10_557 ?
O2 K1 K2 52.55(10) . . ?
O2 K1 K2 52.55(10) 2 . ?
O2 K1 K2 52.55(10) 3 . ?
O2 K1 O1 108.71(12) 2 3 ?
O2 K1 O1 124.98(12) 3 2 ?
O2 K1 O1 124.98(12) . 3 ?
O2 K1 O1 108.71(12) . 2 ?
O2 K1 O1 44.12(12) 3 3 ?
O2 K1 O1 44.12(12) 2 2 ?
O2 K1 O2 86.87(15) 3 . ?
O2 K1 O2 86.87(15) 2 . ?
O2 K1 O2 86.87(15) 3 2 ?
O2 K1 O3 172.32(14) 2 2 ?
O2 K1 O3 100.09(15) 2 3 ?
O2 K1 O3 96.68(14) 2 . ?
O2 K1 O3 172.32(14) 3 3 ?
O2 K1 O3 100.09(15) 3 . ?
O2 K1 O3 100.09(15) . 2 ?
O2 K1 O3 96.68(14) 3 2 ?
O2 K1 O3 172.32(15) . . ?
O2 K1 O3 96.68(14) . 3 ?
O2 K1 O8 96.68(14) 2 . ?
O2 K1 O8 100.09(15) 3 . ?
O2 K1 O8 172.32(15) . . ?
O2 K1 H3 87.8 3 . ?
O2 K1 H3 174.7 . . ?
O2 K1 H3 92.3 2 . ?
O2 K1 H8B 79.07(12) . 2 ?
O2 K1 H8B 164.44(14) 2 2 ?
O2 K1 H8B 98.88(13) 3 2 ?
O2 K1 H8B 98.9 2 . ?
O2 K1 H8B 89.22(12) 3 10_557 ?
O2 K1 H8B 79.1 3 . ?
O2 K1 H8B 164.44(14) 3 3 ?
O2 K1 H8B 106.26(12) 2 10_557 ?
O2 K1 H8B 164.4 . . ?
O2 K1 H8B 98.88(13) . 3 ?
O2 K1 H8B 79.07(12) 2 3 ?
O2 K1 H8B 166.08(14) . 10_557 ?
O2 K1 H8A 101.1 3 . ?
O2 K1 H8A 81.8 2 . ?
O2 K1 H8A 165.7 . . ?
O2 K1 Li2 52.55(10) . . ?
O2 K1 Li2 52.55(10) 2 . ?
O2 K1 Li2 52.55(10) 3 . ?
O3 K1 K1 45.33(9) 3 10_557 ?
O3 K1 K1 45.33(9) . 10_557 ?
O3 K1 K1 45.33(9) 2 10_557 ?
O3 K1 O1 60.29(14) 3 2 ?
O3 K1 O1 69.98(14) . 2 ?
O3 K1 O1 129.37(13) 2 2 ?
O3 K1 O1 129.37(13) 3 3 ?
O3 K1 O1 69.98(14) 2 3 ?
O3 K1 O1 60.29(14) . 3 ?
O3 K1 O3 76.03(14) 3 2 ?
O3 K1 O3 76.03(14) 3 . ?
O3 K1 O3 76.03(14) 2 . ?
O3 K1 H3 12.9 . . ?
O3 K1 H3 81.1 2 . ?
O3 K1 H3 88.7 3 . ?
O3 K1 H8B 75.22(16) . 3 ?
O3 K1 H8B 96.53(14) 2 3 ?
O3 K1 H8B 14.81(16) . 10_557 ?
O3 K1 H8B 21.30(14) 3 3 ?
O3 K1 H8B 75.22(15) 3 2 ?
O3 K1 H8B 21.30(14) 2 2 ?
O3 K1 H8B 96.53(14) . 2 ?
O3 K1 H8B 67.10(15) 2 10_557 ?
O3 K1 H8B 85.74(13) 3 10_557 ?
O3 K1 Li2 134.67(9) 3 . ?
O3 K1 Li2 134.67(9) . . ?
O3 K1 Li2 134.67(9) 2 . ?
O8 K1 K2 134.67(9) . . ?
O8 K1 O1 69.98(14) . 2 ?
O8 K1 H8B 21.3 . . ?
O8 K1 H8B 96.53(14) . 2 ?
O8 K1 H8B 14.81(16) . 10_557 ?
O8 K1 H8A 15.0 . . ?
H3 K1 H8B 14.0 . 10_557 ?
H3 K1 H8B 86.1 . 3 ?
H3 K1 H8B 102.3 . 2 ?
H8B K1 H8B 12.1 . 10_557 ?
H8B K1 H8B 88.4 2 10_557 ?
H8B K1 H8B 88.4 3 10_557 ?
H8B K1 H8B 96.4 . 2 ?
H8B K1 H8A 28.8 . . ?
H8A K1 H8B 27.8 . 10_557 ?
H8A K1 H8B 110.9 . 2 ?
Li2 K1 K1 180.0 . 10_557 ?
Li2 K1 O1 95.54(8) . 2 ?
Li2 K1 O1 95.54(8) . 3 ?
Li2 K1 H3 123.1 . . ?
Li2 K1 H8B 132.69(7) . 10_557 ?
Li2 K1 H8B 120.58(7) . 2 ?
Li2 K1 H8B 120.58(7) . 3 ?
Ni1 S1 Ni1 83.56(6) . 3_665 ?
Ni1 S1 Ni1 83.56(6) . 2_655 ?
Ni1 S1 Ni1 83.56(6) 2_655 3_665 ?
Ni2 S3 Ni1 77.25(5) . . ?
C7 S3 Ni1 113.01(16) . . ?
C7 S3 Ni2 109.53(17) . . ?
K1 K2 K1 180.0 7_556 . ?
O2 K2 K1 44.99(9) 9_556 7_556 ?
O2 K2 K1 135.01(9) 8_556 . ?
O2 K2 K1 44.99(9) 7_556 7_556 ?
O2 K2 K1 44.99(9) . . ?
O2 K2 K1 135.01(9) 2 7_556 ?
O2 K2 K1 44.99(9) 8_556 7_556 ?
O2 K2 K1 135.01(9) 3 7_556 ?
O2 K2 K1 135.01(9) 9_556 . ?
O2 K2 K1 135.01(9) 7_556 . ?
O2 K2 K1 44.99(9) 3 . ?
O2 K2 K1 135.01(9) . 7_556 ?
O2 K2 K1 44.99(9) 2 . ?
O2 K2 O2 180.0 9_556 3 ?
O2 K2 O2 104.50(14) . 8_556 ?
O2 K2 O2 75.50(14) . 3 ?
O2 K2 O2 75.50(14) 7_556 8_556 ?
O2 K2 O2 180.00(13) 8_556 2 ?
O2 K2 O2 75.50(14) 2 3 ?
O2 K2 O2 104.50(14) 7_556 2 ?
O2 K2 O2 104.50(14) 7_556 3 ?
O2 K2 O2 75.50(14) . 2 ?
O2 K2 O2 104.50(14) 8_556 3 ?
O2 K2 O2 180.0 . 7_556 ?
O2 K2 O2 104.50(14) 2 9_556 ?
O2 K2 O2 75.50(14) 8_556 9_556 ?
O2 K2 O2 104.50(14) . 9_556 ?
O2 K2 O2 75.50(14) 7_556 9_556 ?
Ni2 O1 K1 142.40(18) . . ?
C1 O1 Ni2 137.5(3) . . ?
C1 O1 K1 73.8(3) . . ?
K1 O2 K2 82.46(11) . . ?
K1 O2 Li2 82.46(11) . . ?
C1 O2 K1 120.8(4) . . ?
C1 O2 K2 155.5(4) . . ?
C1 O2 Li2 155.5(4) . . ?
K1 O3 K1 89.34(18) . 10_557 ?
K1 O3 H3 131.6 . . ?
K1 O3 H3 131.6 10_557 . ?
K1 O3 H8B 124.5(4) . 10_557 ?
K1 O3 H8B 90.8(3) 10_557 10_557 ?
H3 O3 H8B 47.4 . 10_557 ?
K1 O8 K1 89.34(18) . 10_557 ?
K1 O8 H8B 90.8 . . ?
K1 O8 H8B 90.8(3) 10_557 10_557 ?
K1 O8 H8B 124.5(4) . 10_557 ?
K1 O8 H8B 124.5 10_557 . ?
K1 O8 H8A 123.6 . . ?
K1 O8 H8A 123.5 10_557 . ?
H8B O8 H8B 46.3 . 10_557 ?
H8B O8 H8A 101.6 . . ?
H8A O8 H8B 101.6 . 10_557 ?
O1 C1 C2 121.2(5) . . ?
O2 C1 O1 120.0(5) . . ?
O2 C1 C2 118.8(5) . . ?
C7 C2 C1 125.0(5) . . ?
C3 C2 C1 117.2(5) . . ?
C3 C2 C7 117.7(5) . . ?
C2 C7 S3 125.7(4) . . ?
C6 C7 S3 114.4(4) . . ?
C6 C7 C2 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.7 . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 C2 122.4(6) . . ?
C4 C3 H3A 118.8 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 120.0 . . ?
K1 Li2 K1 180.0 7_556 . ?
O2 Li2 K1 44.99(9) 2 . ?
O2 Li2 K1 135.01(9) 8_556 . ?
O2 Li2 K1 44.99(9) . . ?
O2 Li2 K1 44.99(9) 8_556 7_556 ?
O2 Li2 K1 135.01(9) 9_556 . ?
O2 Li2 K1 135.01(9) 3 7_556 ?
O2 Li2 K1 44.99(9) 9_556 7_556 ?
O2 Li2 K1 135.01(9) 7_556 . ?
O2 Li2 K1 135.01(9) 2 7_556 ?
O2 Li2 K1 135.01(9) . 7_556 ?
O2 Li2 K1 44.99(9) 3 . ?
O2 Li2 K1 44.99(9) 7_556 7_556 ?
O2 Li2 O2 75.50(14) 2 3 ?
O2 Li2 O2 180.00(13) 8_556 2 ?
O2 Li2 O2 104.50(14) 7_556 2 ?
O2 Li2 O2 104.50(14) . 8_556 ?
O2 Li2 O2 104.50(14) . 9_556 ?
O2 Li2 O2 75.50(14) . 3 ?
O2 Li2 O2 180.0 . 7_556 ?
O2 Li2 O2 104.50(14) 2 9_556 ?
O2 Li2 O2 75.50(14) 7_556 8_556 ?
O2 Li2 O2 104.50(14) 8_556 3 ?
O2 Li2 O2 75.50(14) . 2 ?
O2 Li2 O2 75.50(14) 7_556 9_556 ?
O2 Li2 O2 75.50(14) 8_556 9_556 ?
O2 Li2 O2 104.50(14) 7_556 3 ?
O2 Li2 O2 180.0 9_556 3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni1 2.8853(14) 2_655 ?
Ni1 Ni1 2.8853(14) 3_665 ?
Ni1 Ni2 2.7281(12) . ?
Ni1 S1 2.1653(14) 10_557 ?
Ni1 S1 2.1653(14) . ?
Ni1 S3 2.2388(13) . ?
Ni1 S3 2.2387(13) 10_557 ?
Ni2 S3 2.1294(14) . ?
Ni2 S3 2.1294(14) 10_557 ?
Ni2 O1 1.863(4) 10_557 ?
Ni2 O1 1.863(4) . ?
K1 K1 3.124(3) 10_557 ?
K1 K2 3.0952(17) . ?
K1 O1 3.150(3) 2 ?
K1 O1 3.150(3) 3 ?
K1 O2 2.207(4) . ?
K1 O2 2.207(4) 3 ?
K1 O2 2.207(4) 2 ?
K1 O3 2.222(4) 3 ?
K1 O3 2.222(4) . ?
K1 O3 2.222(4) 2 ?
K1 O8 2.222(4) . ?
K1 H3 2.8577 . ?
K1 H8B 2.398(4) 3 ?
K1 H8B 2.809(4) 10_557 ?
K1 H8B 2.398(4) 2 ?
K1 H8B 2.3978 . ?
K1 H8A 2.7958 . ?
K1 Li2 3.0952(17) . ?
S3 C7 1.774(5) . ?
K2 O2 2.479(4) 3 ?
K2 O2 2.479(4) 7_556 ?
K2 O2 2.479(4) 8_556 ?
K2 O2 2.479(4) 2 ?
K2 O2 2.479(4) 9_556 ?
K2 O2 2.479(4) . ?
O1 C1 1.273(6) . ?
O2 C1 1.260(6) . ?
O2 Li2 2.479(4) . ?
O3 H3 0.8499 . ?
O3 H8B 0.871(6) 10_557 ?
O8 H8B 0.8710 . ?
O8 H8B 0.871(6) 10_557 ?
O8 H8A 0.8666 . ?
C1 C2 1.499(8) . ?
C2 C7 1.410(7) . ?
C2 C3 1.392(8) . ?
C7 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(8) . ?
C5 C4 1.382(9) . ?
C6 H6 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.360(8) . ?
C4 H4 0.9500 . ?
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 Ni2 O1 K1 -118.2(3) . . . . ?
Ni1 Ni2 O1 C1 19.8(6) . . . . ?
Ni1 S3 C7 C2 -99.9(4) . . . . ?
Ni1 S3 C7 C6 83.8(4) . . . . ?
Ni2 S3 C7 C2 -15.9(5) . . . . ?
Ni2 S3 C7 C6 167.9(3) . . . . ?
Ni2 O1 C1 O2 -163.8(4) . . . . ?
Ni2 O1 C1 C2 16.9(8) . . . . ?
K1 O1 C1 O2 -9.0(4) . . . . ?
K1 O1 C1 C2 171.7(5) . . . . ?
K1 O2 C1 O1 14.5(6) . . . . ?
K1 O2 C1 C2 -166.2(3) . . . . ?
S3 Ni2 O1 K1 -165.7(3) . . . . ?
S3 Ni2 O1 C1 -27.7(5) . . . . ?
S3 C7 C6 C5 176.4(4) . . . . ?
K2 O2 C1 O1 -145.9(6) . . . . ?
K2 O2 C1 C2 33.4(10) . . . . ?
O1 Ni2 O1 K1 12.9(4) 10_557 . . . ?
O1 Ni2 O1 C1 150.9(4) 10_557 . . . ?
O1 C1 C2 C7 2.1(7) . . . . ?
O1 C1 C2 C3 -179.8(5) . . . . ?
O2 C1 C2 C7 -177.2(5) . . . . ?
O2 C1 C2 C3 0.9(7) . . . . ?
C1 C2 C7 S3 1.4(7) . . . . ?
C1 C2 C7 C6 177.5(5) . . . . ?
C1 C2 C3 C4 -177.5(5) . . . . ?
C2 C7 C6 C5 -0.1(8) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C7 C2 C3 C4 0.7(9) . . . . ?
C6 C5 C4 C3 -0.5(9) . . . . ?
C3 C2 C7 S3 -176.7(4) . . . . ?
C3 C2 C7 C6 -0.6(7) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
Li2 O2 C1 O1 -145.9(6) . . . . ?
Li2 O2 C1 C2 33.4(10) . . . . ?
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 -0.333 0.333 0.250 305.8 59.9 ?
2 0.333 0.667 0.750 305.8 59.9 ?
