#------------------------------------------------------------------------------
#$Date: 2026-05-08 00:58:41 +0200 (Fri, 08 May 2026) $
#$Revision: 305892 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720994.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_7720994
loop_
_publ_author_name
'Vosegaard, Emilie'
'Mamakhel, Aref'
'Iversen, Bo Brummerstedt'
_publ_section_title
;
 Hybrid organic-inorganic polyoxovanadates with [M(en) n ] (M=Co, Ni, Cu,
 Zn) displaying (V 4 O 13 ), (V 15 O 36 ) or (V 18 O 42 ) morphologies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00188B
_journal_year                    2026
_chemical_formula_moiety         'O42 V18, 4(C6 N6 Ni), Cl, 13.25(O)'
_chemical_formula_sum            'C24 Cl N24 Ni4 O55.26 V18'
_chemical_formula_weight         2695.81
_space_group_crystal_system      tetragonal
_space_group_IT_number           138
_space_group_name_Hall           '-P 4ac 2ac'
_space_group_name_H-M_alt        'P 42/n c m :2'
_audit_creation_date             2026-03-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-03-19 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6487(10)
_cell_length_b                   24.6487(10)
_cell_length_c                   16.6483(17)
_cell_measurement_reflns_used    4982
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.4950
_cell_measurement_theta_min      2.3320
_cell_volume                     10114.8(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  16.00   1.00  360.00    --  -11.67  58.00 -86.00   27
  2  ω    -22.00  16.00   1.00  360.00    --   12.07  96.00 143.00   38
  3  ω    -97.00 -43.00   1.00  360.00    --  -11.67-178.00  90.00   54
  4  ω     23.00  53.00   1.00  360.00    --  -11.67  19.00 120.00   30
  5  ω    -90.00 -43.00   1.00  360.00    --  -11.67-178.00 -60.00   47
  6  ω    -80.00 -42.00   1.00  360.00    --  -11.67-178.00-120.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19047
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.216
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       block
_exptl_crystal_F_000             5188
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         19047
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0972
_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)+(0.1179P)²+94.1205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12157
_reflns_number_total             19047
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 87.8585° 
around [0.71 0.70 0.00] (reciprocal) or [0.71 0.70 -0.00] (direct)
;
_cod_data_source_file            d6dt00188b2.cif
_cod_data_source_block           niv-1-2_100k_02_tp_twin1_hklf4
_cod_original_cell_volume        10114.8(13)
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               7720994
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.499(3)
 0.501(3)
2. Restrained distances
 N00T-C013 = N00V-C012 = N00Q-C00W = N00S-C00U = N00O-C00Z = N00R-C00X
 1.5 with sigma of 0.02
 Ni00-N00O = Ni00-N00Q = Ni00-N00R = Ni00-N00S = Ni00-N00T = Ni00-N00V
 2.1 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, 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
V01 V 0.64634(8) 0.49861(8) 0.52334(13) 0.0270(5) Uani 1 1 d . . . . .
V02 V 0.61141(8) 0.38859(8) 0.500000 0.0305(7) Uani 1 2 d S T P . .
V03 V 0.58381(9) 0.58381(9) 0.37020(19) 0.0303(7) Uani 1 2 d S T P . .
V04 V 0.58468(8) 0.43760(8) 0.34625(12) 0.0271(5) Uani 1 1 d . . . . .
V05 V 0.43874(9) 0.43874(9) 0.32321(19) 0.0312(7) Uani 1 2 d S T P . .
V06 V 0.60942(9) 0.60942(9) 0.5304(2) 0.0383(8) Uani 1 2 d S T P . .
V1 V 0.51444(12) 0.51444(12) 0.2695(2) 0.0444(9) Uani 1 2 d S T P . .
Ni00 Ni 0.49093(14) 0.27118(11) 0.19912(19) 0.0959(11) Uani 1 1 d D . . . .
Cl09 Cl 0.500000 0.500000 0.500000 0.0383(14) Uani 1 4 d S T P . .
O00A O 0.6312(3) 0.5572(3) 0.4518(5) 0.0270(19) Uani 1 1 d . . . . .
O00B O 0.6325(3) 0.4505(3) 0.4351(5) 0.0264(18) Uani 1 1 d . . . . .
O00C O 0.6203(3) 0.4401(3) 0.5866(5) 0.0275(18) Uani 1 1 d . . . . .
O00D O 0.3795(3) 0.4519(3) 0.3977(5) 0.0287(19) Uani 1 1 d . . . . .
O00E O 0.5847(3) 0.5131(3) 0.3232(5) 0.0279(18) Uani 1 1 d . . . . .
O00F O 0.5138(3) 0.4393(3) 0.3004(5) 0.0296(19) Uani 1 1 d . . . . .
O00G O 0.7113(3) 0.4981(4) 0.5348(6) 0.038(2) Uani 1 1 d . . . . .
O00H O 0.6227(4) 0.4097(4) 0.2794(6) 0.046(2) Uani 1 1 d . . . . .
O00I O 0.6574(3) 0.3426(3) 0.500000 0.037(3) Uani 1 2 d S T P . .
O00J O 0.6208(4) 0.6208(4) 0.3140(9) 0.046(4) Uani 1 2 d S T P . .
O00K O 0.4106(4) 0.4106(4) 0.2456(9) 0.047(4) Uani 1 2 d S T P . .
O00L O 0.6556(4) 0.6556(4) 0.5436(10) 0.056(4) Uani 1 2 d S T P . .
O00M O 0.5213(6) 0.5213(6) 0.1714(9) 0.067(5) Uani 1 2 d S T P . .
N00O N 0.5579(7) 0.2480(7) 0.1252(11) 0.089(6) Uani 1 1 d D . . . .
N00Q N 0.4275(8) 0.2888(7) 0.2802(12) 0.104(7) Uani 1 1 d D . . . .
N00R N 0.5540(9) 0.2937(8) 0.2794(12) 0.119(8) Uani 1 1 d D . . . .
N00S N 0.4849(7) 0.1942(6) 0.2544(13) 0.094(6) Uani 1 1 d D . . . .
N00T N 0.4309(9) 0.2527(11) 0.1103(13) 0.147(12) Uani 1 1 d D . . . .
C00U C 0.4500(9) 0.1975(8) 0.3270(16) 0.092(7) Uani 1 1 d D . . . .
N00V N 0.4895(14) 0.3491(9) 0.1440(18) 0.163(14) Uani 1 1 d D . . . .
C00W C 0.4050(11) 0.2359(9) 0.3122(17) 0.110(9) Uani 1 1 d D . . . .
C00X C 0.6065(12) 0.2733(14) 0.2480(17) 0.136(12) Uani 1 1 d D . . . .
C00Z C 0.6073(11) 0.2742(12) 0.1583(18) 0.126(11) Uani 1 1 d D . . . .
C012 C 0.462(2) 0.345(2) 0.064(3) 0.24(4) Uani 1 1 d D . . . .
C013 C 0.417(2) 0.306(2) 0.068(3) 0.21(3) Uani 1 1 d D . . . .
O1 O 0.6707(6) 0.2328(5) 0.4468(8) 0.076(4) Uani 1 1 d . . . . .
O3 O 0.5751(10) 0.4366(11) 0.0824(14) 0.170(10) Uani 1 1 d . . . . .
O4 O 0.5797(11) 0.1785(14) 0.402(2) 0.237(17) Uani 1 1 d . . . . .
O2 O 0.750000 0.250000 0.3307(15) 0.077(13) Uani 0.62(5) 2 d S T . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
V02 V01 V06 143.71(10) . . ?
O00A V01 V02 124.9(3) . . ?
O00A V01 V06 41.1(3) . . ?
O00A V01 O00B 87.4(3) . . ?
O00B V01 V02 42.2(2) . . ?
O00B V01 V06 124.1(3) . . ?
O00C V01 V02 41.9(2) . . ?
O00C V01 V06 126.2(3) . . ?
O00C V01 O00A 148.8(3) . . ?
O00C V01 O00B 83.9(3) . . ?
O00C V01 O00D 89.5(4) . 9_666 ?
O00D V01 V02 126.8(3) 9_666 . ?
O00D V01 V06 42.1(3) 9_666 . ?
O00D V01 O00A 83.1(4) 9_666 . ?
O00D V01 O00B 150.0(3) 9_666 . ?
O00G V01 V02 107.8(3) . . ?
O00G V01 V06 108.5(3) . . ?
O00G V01 O00A 105.9(4) . . ?
O00G V01 O00B 105.2(4) . . ?
O00G V01 O00C 105.3(4) . . ?
O00G V01 O00D 104.8(4) . 9_666 ?
V01 V02 V01 125.77(13) . 8_666 ?
V01 V02 V04 78.15(7) 8_666 8_666 ?
V01 V02 V04 77.95(7) . 8_666 ?
V01 V02 V04 78.15(7) . . ?
V01 V02 V04 77.96(7) 8_666 . ?
V04 V02 V04 125.97(12) 8_666 . ?
O00B V02 V01 114.4(2) . 8_666 ?
O00B V02 V01 41.6(2) . . ?
O00B V02 V01 41.6(2) 8_666 8_666 ?
O00B V02 V01 114.4(2) 8_666 . ?
O00B V02 V04 40.8(2) . . ?
O00B V02 V04 115.1(2) . 8_666 ?
O00B V02 V04 40.8(2) 8_666 8_666 ?
O00B V02 V04 115.1(2) 8_666 . ?
O00B V02 O00B 137.0(5) . 8_666 ?
O00C V02 V01 113.9(3) . 8_666 ?
O00C V02 V01 113.9(3) 8_666 . ?
O00C V02 V01 41.0(2) 8_666 8_666 ?
O00C V02 V01 41.0(2) . . ?
O00C V02 V04 40.7(2) 8_666 . ?
O00C V02 V04 40.7(2) . 8_666 ?
O00C V02 V04 114.2(3) 8_666 8_666 ?
O00C V02 V04 114.2(3) . . ?
O00C V02 O00B 82.5(4) . . ?
O00C V02 O00B 81.3(3) 8_666 . ?
O00C V02 O00B 81.3(3) . 8_666 ?
O00C V02 O00B 82.5(4) 8_666 8_666 ?
O00C V02 O00C 134.8(5) . 8_666 ?
O00I V02 V01 117.11(6) . 8_666 ?
O00I V02 V01 117.11(6) . . ?
O00I V02 V04 117.02(6) . 8_666 ?
O00I V02 V04 117.02(6) . . ?
O00I V02 O00B 111.5(2) . . ?
O00I V02 O00B 111.5(2) . 8_666 ?
O00I V02 O00C 112.6(2) . 8_666 ?
O00I V02 O00C 112.6(2) . . ?
V06 V03 V1 143.25(14) . . ?
O00A V03 V06 42.7(2) 16 . ?
O00A V03 V06 42.7(2) . . ?
O00A V03 V1 124.2(2) . . ?
O00A V03 V1 124.2(2) 16 . ?
O00A V03 O00A 85.1(5) . 16 ?
O00A V03 O00E 148.6(4) . 16 ?
O00A V03 O00E 88.3(3) 16 16 ?
O00A V03 O00E 88.3(3) . . ?
O00A V03 O00E 148.6(4) 16 . ?
O00E V03 V06 126.2(3) 16 . ?
O00E V03 V06 126.2(3) . . ?
O00E V03 V1 40.8(2) 16 . ?
O00E V03 V1 40.8(3) . . ?
O00E V03 O00E 81.5(5) . 16 ?
O00J V03 V06 107.5(6) . . ?
O00J V03 V1 109.3(6) . . ?
O00J V03 O00A 105.4(5) . 16 ?
O00J V03 O00A 105.4(5) . . ?
O00J V03 O00E 106.0(5) . . ?
O00J V03 O00E 106.0(5) . 16 ?
V1 V04 V02 143.54(11) . . ?
O00B V04 V02 41.4(2) . . ?
O00B V04 V1 127.3(3) . . ?
O00C V04 V02 41.2(2) 8_666 . ?
O00C V04 V1 124.1(3) 8_666 . ?
O00C V04 O00B 82.4(3) 8_666 . ?
O00E V04 V02 125.8(3) . . ?
O00E V04 V1 42.5(3) . . ?
O00E V04 O00B 89.7(4) . . ?
O00E V04 O00C 148.1(3) . 8_666 ?
O00E V04 O00F 84.1(4) . . ?
O00F V04 V02 124.8(3) . . ?
O00F V04 V1 41.7(3) . . ?
O00F V04 O00B 150.3(3) . . ?
O00F V04 O00C 87.7(4) . 8_666 ?
O00H V04 V02 107.4(4) . . ?
O00H V04 V1 109.0(4) . . ?
O00H V04 O00B 104.3(4) . . ?
O00H V04 O00C 105.7(4) . 8_666 ?
O00H V04 O00E 106.2(4) . . ?
O00H V04 O00F 105.4(5) . . ?
V1 V05 V06 143.29(15) . 9_666 ?
O00D V05 V06 40.5(2) . 9_666 ?
O00D V05 V06 40.5(2) 16 9_666 ?
O00D V05 V1 126.6(3) 16 . ?
O00D V05 V1 126.6(3) . . ?
O00D V05 O00D 81.0(5) . 16 ?
O00F V05 V06 124.2(3) 16 9_666 ?
O00F V05 V06 124.2(3) . 9_666 ?
O00F V05 V1 43.5(3) . . ?
O00F V05 V1 43.5(3) 16 . ?
O00F V05 O00D 88.4(4) . 16 ?
O00F V05 O00D 149.7(4) 16 16 ?
O00F V05 O00D 88.4(4) 16 . ?
O00F V05 O00D 149.7(4) . . ?
O00F V05 O00F 86.8(5) . 16 ?
O00K V05 V06 108.2(6) . 9_666 ?
O00K V05 V1 108.5(6) . . ?
O00K V05 O00D 104.9(5) . . ?
O00K V05 O00D 104.9(5) . 16 ?
O00K V05 O00F 105.2(5) . 16 ?
O00K V05 O00F 105.2(5) . . ?
V01 V06 V01 126.66(13) 16 . ?
V01 V06 V05 77.29(9) . 9_666 ?
V01 V06 V05 77.29(9) 16 9_666 ?
V03 V06 V01 79.60(8) . 16 ?
V03 V06 V01 79.60(8) . . ?
V03 V06 V05 126.93(14) . 9_666 ?
O00A V06 V01 116.8(3) 16 . ?
O00A V06 V01 116.8(3) . 16 ?
O00A V06 V01 41.0(2) . . ?
O00A V06 V01 41.0(2) 16 16 ?
O00A V06 V03 42.6(2) 16 . ?
O00A V06 V03 42.6(2) . . ?
O00A V06 V05 113.9(3) 16 9_666 ?
O00A V06 V05 113.9(3) . 9_666 ?
O00A V06 O00A 84.9(5) 16 . ?
O00A V06 O00D 137.1(4) . 8_666 ?
O00A V06 O00D 137.1(4) 16 9_666 ?
O00A V06 O00D 81.9(3) . 9_666 ?
O00A V06 O00D 81.9(3) 16 8_666 ?
O00D V06 V01 113.8(3) 9_666 16 ?
O00D V06 V01 113.8(3) 8_666 . ?
O00D V06 V01 41.0(2) 8_666 16 ?
O00D V06 V01 41.0(2) 9_666 . ?
O00D V06 V03 116.1(3) 9_666 . ?
O00D V06 V03 116.1(3) 8_666 . ?
O00D V06 V05 40.4(2) 8_666 9_666 ?
O00D V06 V05 40.4(2) 9_666 9_666 ?
O00D V06 O00D 80.7(5) 8_666 9_666 ?
O00L V06 V01 116.64(7) . 16 ?
O00L V06 V01 116.64(7) . . ?
O00L V06 V03 116.3(6) . . ?
O00L V06 V05 116.8(6) . 9_666 ?
O00L V06 O00A 111.6(5) . . ?
O00L V06 O00A 111.6(5) . 16 ?
O00L V06 O00D 111.2(5) . 8_666 ?
O00L V06 O00D 111.2(5) . 9_666 ?
V04 V1 V03 77.22(9) . . ?
V04 V1 V03 77.22(9) 16 . ?
V04 V1 V04 126.80(15) . 16 ?
V05 V1 V03 126.52(15) . . ?
V05 V1 V04 79.56(9) . 16 ?
V05 V1 V04 79.56(9) . . ?
O00E V1 V03 39.8(2) . . ?
O00E V1 V03 39.8(2) 16 . ?
O00E V1 V04 113.1(3) 16 . ?
O00E V1 V04 113.1(3) . 16 ?
O00E V1 V04 41.2(2) 16 16 ?
O00E V1 V04 41.2(2) . . ?
O00E V1 V05 115.8(3) 16 . ?
O00E V1 V05 115.8(3) . . ?
O00E V1 O00E 79.6(5) . 16 ?
O00F V1 V03 114.3(3) . . ?
O00F V1 V03 114.3(3) 16 . ?
O00F V1 V04 117.2(3) 16 . ?
O00F V1 V04 41.3(2) . . ?
O00F V1 V04 117.2(3) . 16 ?
O00F V1 V04 41.3(2) 16 16 ?
O00F V1 V05 42.6(3) 16 . ?
O00F V1 V05 42.6(3) . . ?
O00F V1 O00E 82.4(3) . . ?
O00F V1 O00E 137.1(4) . 16 ?
O00F V1 O00E 137.1(4) 16 . ?
O00F V1 O00E 82.4(3) 16 16 ?
O00F V1 O00F 85.0(5) . 16 ?
O00M V1 V03 116.4(7) . . ?
O00M V1 V04 116.55(8) . 16 ?
O00M V1 V04 116.55(8) . . ?
O00M V1 V05 117.1(7) . . ?
O00M V1 O00E 111.4(6) . 16 ?
O00M V1 O00E 111.4(6) . . ?
O00M V1 O00F 111.4(6) . 16 ?
O00M V1 O00F 111.4(6) . . ?
N00O Ni00 N00T 94.6(7) . . ?
N00Q Ni00 N00O 174.6(8) . . ?
N00Q Ni00 N00R 94.9(9) . . ?
N00Q Ni00 N00S 81.6(7) . . ?
N00Q Ni00 N00T 88.5(8) . . ?
N00Q Ni00 N00V 94.5(8) . . ?
N00R Ni00 N00O 82.3(8) . . ?
N00R Ni00 N00T 174.9(11) . . ?
N00R Ni00 N00V 92.7(13) . . ?
N00S Ni00 N00O 93.7(8) . . ?
N00S Ni00 N00R 90.7(8) . . ?
N00S Ni00 N00T 93.6(10) . . ?
N00S Ni00 N00V 175.0(11) . . ?
N00V Ni00 N00O 90.4(8) . . ?
N00V Ni00 N00T 83.2(13) . . ?
V01 O00A V03 145.5(4) . . ?
V01 O00A V06 97.9(4) . . ?
V03 O00A V06 94.8(3) . . ?
V01 O00B V02 96.2(4) . . ?
V04 O00B V01 143.3(4) . . ?
V04 O00B V02 97.8(4) . . ?
V01 O00C V02 97.1(4) . . ?
V01 O00C V04 145.0(4) . 8_666 ?
V04 O00C V02 98.2(4) 8_666 . ?
V01 O00D V05 143.0(5) 9_666 . ?
V01 O00D V06 96.9(4) 9_666 9_666 ?
V05 O00D V06 99.1(3) . 9_666 ?
V03 O00E V1 99.4(4) . . ?
V04 O00E V03 144.1(5) . . ?
V04 O00E V1 96.3(4) . . ?
V04 O00F V1 97.0(4) . . ?
V05 O00F V04 144.7(5) . . ?
V05 O00F V1 94.0(4) . . ?
C00Z N00O Ni00 107.7(13) . . ?
C00W N00Q Ni00 108.7(12) . . ?
C00X N00R Ni00 109.1(13) . . ?
C00U N00S Ni00 110.2(12) . . ?
C013 N00T Ni00 107(3) . . ?
C00W C00U N00S 109(2) . . ?
C012 N00V Ni00 109(3) . . ?
C00U C00W N00Q 110(2) . . ?
N00R C00X C00Z 111(3) . . ?
N00O C00Z C00X 111(2) . . ?
C013 C012 N00V 110(5) . . ?
C012 C013 N00T 114(4) . . ?
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
V01 V02 2.872(2) . ?
V01 V06 2.881(2) . ?
V01 O00A 1.907(8) . ?
V01 O00B 1.919(8) . ?
V01 O00C 1.898(8) . ?
V01 O00D 1.904(8) 9_666 ?
V01 O00G 1.612(8) . ?
V02 V04 2.906(3) 8_666 ?
V02 V04 2.906(3) . ?
V02 O00B 1.940(8) 8_666 ?
V02 O00B 1.940(8) . ?
V02 O00C 1.933(8) 8_666 ?
V02 O00C 1.933(8) . ?
V02 O00I 1.605(12) . ?
V03 V06 2.812(5) . ?
V03 V1 2.943(5) . ?
V03 O00A 1.909(8) 16 ?
V03 O00A 1.909(8) . ?
V03 O00E 1.911(8) 16 ?
V03 O00E 1.911(8) . ?
V03 O00J 1.592(13) . ?
V04 V1 2.867(3) . ?
V04 O00B 1.918(8) . ?
V04 O00C 1.913(9) 8_666 ?
V04 O00E 1.900(8) . ?
V04 O00F 1.907(8) . ?
V04 O00H 1.609(9) . ?
V05 V06 2.960(5) 9_666 ?
V05 V1 2.786(5) . ?
V05 O00D 1.942(8) 16 ?
V05 O00D 1.942(8) . ?
V05 O00F 1.890(9) . ?
V05 O00F 1.890(9) 16 ?
V05 O00K 1.623(13) . ?
V06 O00A 1.913(8) 16 ?
V06 O00A 1.913(8) . ?
V06 O00D 1.947(8) 8_666 ?
V06 O00D 1.947(8) 9_666 ?
V06 O00L 1.623(14) . ?
V1 O00E 1.949(9) 16 ?
V1 O00E 1.949(9) . ?
V1 O00F 1.921(9) 16 ?
V1 O00F 1.921(9) . ?
V1 O00M 1.651(16) . ?
Ni00 N00O 2.138(16) . ?
Ni00 N00Q 2.112(18) . ?
Ni00 N00R 2.124(19) . ?
Ni00 N00S 2.113(18) . ?
Ni00 N00T 2.14(2) . ?
Ni00 N00V 2.13(2) . ?
N00O C00Z 1.48(2) . ?
N00Q C00W 1.51(3) . ?
N00R C00X 1.48(3) . ?
N00S C00U 1.49(2) . ?
N00T C013 1.53(3) . ?
C00U C00W 1.48(3) . ?
N00V C012 1.50(4) . ?
C00X C00Z 1.49(4) . ?
C012 C013 1.48(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V02 V01 O00C V04 -115.3(9) . . . 8_666 ?
V02 V04 O00E V03 -17.3(9) . . . . ?
V02 V04 O00E V1 -132.9(2) . . . . ?
V06 V01 O00C V02 132.8(2) . . . . ?
V06 V01 O00C V04 17.5(9) . . . 8_666 ?
V06 V05 O00F V04 -25.8(10) 9_666 . . . ?
V06 V05 O00F V1 -133.8(2) 9_666 . . . ?
V1 V04 O00E V03 115.6(9) . . . . ?
V1 V05 O00F V04 108.0(9) . . . . ?
Ni00 N00O C00Z C00X 39(3) . . . . ?
Ni00 N00Q C00W C00U 40(2) . . . . ?
Ni00 N00R C00X C00Z 34(3) . . . . ?
Ni00 N00S C00U C00W 36.6(18) . . . . ?
Ni00 N00T C013 C012 31(4) . . . . ?
Ni00 N00V C012 C013 36(5) . . . . ?
O00A V01 O00C V02 79.2(7) . . . . ?
O00A V01 O00C V04 -36.2(12) . . . 8_666 ?
O00B V01 O00C V02 4.3(3) . . . . ?
O00B V01 O00C V04 -111.0(8) . . . 8_666 ?
O00B V04 O00E V03 -39.0(8) . . . . ?
O00B V04 O00E V1 -154.6(4) . . . . ?
O00C V04 O00E V03 36.1(12) 8_666 . . . ?
O00C V04 O00E V1 -79.6(7) 8_666 . . . ?
O00D V01 O00C V02 155.0(4) 9_666 . . . ?
O00D V01 O00C V04 39.6(8) 9_666 . . 8_666 ?
O00D V05 O00F V04 23.0(13) . . . . ?
O00D V05 O00F V04 -45.9(8) 16 . . . ?
O00D V05 O00F V1 -85.0(8) . . . . ?
O00D V05 O00F V1 -153.9(4) 16 . . . ?
O00F V04 O00E V03 111.9(8) . . . . ?
O00F V04 O00E V1 -3.7(4) . . . . ?
O00F V05 O00F V04 104.2(8) 16 . . . ?
O00F V05 O00F V1 -3.8(5) 16 . . . ?
O00G V01 O00C V02 -99.8(5) . . . . ?
O00G V01 O00C V04 144.9(8) . . . 8_666 ?
O00H V04 O00E V03 -143.8(8) . . . . ?
O00H V04 O00E V1 100.6(5) . . . . ?
O00K V05 O00F V04 -150.9(9) . . . . ?
O00K V05 O00F V1 101.0(5) . . . . ?
N00R C00X C00Z N00O -50(3) . . . . ?
N00S C00U C00W N00Q -51(2) . . . . ?
N00V C012 C013 N00T -46(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(3)
2 0.501(3)
