# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

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

data_s1
_database_code_depnum_ccdc_archive 'CCDC 2094302'
loop_
_audit_author_name
_audit_author_address
'Samar Das'
;University of Hyderabad
India
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H32 K2 Ni2 O44 V10'
_chemical_formula_weight         1441.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
K K 0.2009 0.2494 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7397(4)
_cell_length_b                   10.7629(5)
_cell_length_c                   11.1283(5)
_cell_angle_alpha                65.037(4)
_cell_angle_beta                 75.059(4)
_cell_angle_gamma                70.540(4)
_cell_volume                     886.32(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2709
_cell_measurement_theta_min      2.038
_cell_measurement_theta_max      24.998

_exptl_crystal_description       block
_exptl_crystal_colour            Brownish-Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.914
_shelx_estimated_absorpt_T_min   0.407
_shelx_estimated_absorpt_T_max   0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9996
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3113
_reflns_number_gt                2709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1589P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3113
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.22733(8) 0.26872(7) 1.21141(6) 0.0220(3) Uani 1 1 d . . . . .
V5 V 0.67822(11) 0.50195(9) 0.52289(9) 0.0186(3) Uani 1 1 d . . . . .
V2 V 0.35216(11) 0.55141(9) 0.72531(9) 0.0196(3) Uani 1 1 d . . . . .
V4 V 0.61474(12) 0.21879(10) 0.55268(9) 0.0204(3) Uani 1 1 d . . . . .
V1 V 0.63308(12) 0.27174(10) 0.80307(9) 0.0226(3) Uani 1 1 d . . . . .
V3 V 0.30530(12) 0.26374(10) 0.75574(9) 0.0226(3) Uani 1 1 d . . . . .
O12 O 0.7422(4) 0.3615(4) 0.4463(4) 0.0180(8) Uani 1 1 d . . . . .
O7 O 0.5236(4) 0.6426(4) 0.5898(3) 0.0187(8) Uani 1 1 d . . . . .
O14 O 0.5148(4) 0.5997(4) 0.3783(4) 0.0199(9) Uani 1 1 d . . . . .
O2 O 0.5079(5) 0.4381(4) 0.8366(4) 0.0226(9) Uani 1 1 d . . . . .
O3 O 0.4563(5) 0.1945(4) 0.8727(4) 0.0250(9) Uani 1 1 d . . . . .
O5 O 0.7197(5) 0.1614(4) 0.6974(4) 0.0227(9) Uani 1 1 d . . . . .
O10 O 0.4326(5) 0.1588(4) 0.6544(4) 0.0234(9) Uani 1 1 d . . . . .
O8 O 0.2193(5) 0.4320(4) 0.7962(4) 0.0221(9) Uani 1 1 d . . . . .
O4 O 0.7696(5) 0.4007(4) 0.6651(4) 0.0235(9) Uani 1 1 d . . . . .
O13 O 0.7998(5) 0.6058(4) 0.4170(4) 0.0208(9) Uani 1 1 d . . . . .
O15 O 0.3634(5) 0.1778(4) 1.3668(4) 0.0309(10) Uani 1 1 d . . . . .
H15A H 0.303425 0.138489 1.437183 0.046 Uiso 1 1 d R U . . .
H15B H 0.381056 0.244599 1.378573 0.046 Uiso 1 1 d R U . . .
O11 O 0.7029(5) 0.1021(4) 0.4864(4) 0.0277(9) Uani 1 1 d . . . . .
O19 O 0.3704(6) 0.1071(4) 1.1452(4) 0.0319(10) Uani 1 1 d . . . . .
H19A H 0.337832 0.031514 1.185108 0.048 Uiso 1 1 d R U . . .
H19B H 0.343871 0.118552 1.067182 0.048 Uiso 1 1 d R U . . .
O6 O 0.2593(5) 0.6734(4) 0.7842(4) 0.0269(9) Uani 1 1 d . . . . .
O18 O 0.4041(6) 0.3723(5) 1.1026(4) 0.0354(11) Uani 1 1 d . . . . .
H18A H 0.394041 0.451080 1.118962 0.053 Uiso 1 1 d R U . . .
H18B H 0.397893 0.411176 1.013063 0.053 Uiso 1 1 d R U . . .
O1 O 0.7401(5) 0.1905(5) 0.9236(4) 0.0338(10) Uani 1 1 d . . . . .
O20 O 0.0846(5) 0.3441(5) 1.0626(4) 0.0334(10) Uani 1 1 d . . . . .
H20A H 0.112486 0.386771 0.979729 0.050 Uiso 1 1 d R U . . .
H20B H 0.050403 0.273639 1.075519 0.050 Uiso 1 1 d R U . . .
O9 O 0.1684(5) 0.1783(4) 0.8389(4) 0.0295(10) Uani 1 1 d . . . . .
O17 O 0.0595(5) 0.1548(5) 1.3330(4) 0.0351(11) Uani 1 1 d . . . . .
H17A H 0.103588 0.057660 1.363049 0.053 Uiso 1 1 d R U . . .
H17B H -0.023437 0.162350 1.289518 0.053 Uiso 1 1 d R U . . .
O16 O 0.0973(6) 0.4334(5) 1.2725(5) 0.0459(13) Uani 1 1 d . . . . .
H16A H 0.137545 0.483424 1.291825 0.069 Uiso 1 1 d R U . . .
H16B H -0.008048 0.463633 1.258906 0.069 Uiso 1 1 d R U . . .
O21 O 1.0700(6) 0.1546(5) 0.5919(5) 0.0451(12) Uani 1 1 d . . . . .
H21A H 0.066926 0.154615 1.516218 0.068 Uiso 1 1 d R U . . .
H21B H 0.967072 0.164656 0.611521 0.068 Uiso 1 1 d R U . . .
O22 O 0.9966(6) -0.0832(5) 0.8873(5) 0.0467(12) Uani 1 1 d . . . . .
H22A H 0.982669 -0.115243 0.971696 0.070 Uiso 1 1 d R U . . .
H22B H 0.953423 0.006049 0.862230 0.070 Uiso 1 1 d R U . . .
K1 K 0.68354(18) 0.08336(14) 1.22539(14) 0.0362(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O18 2.035(4) . ?
Ni1 O16 2.042(4) . ?
Ni1 O20 2.052(4) . ?
Ni1 O15 2.054(4) . ?
Ni1 O17 2.064(4) . ?
Ni1 O19 2.071(4) . ?
Ni1 K1 3.8288(17) . ?
V5 O13 1.674(4) . ?
V5 O4 1.716(4) . ?
V5 O12 1.898(4) . ?
V5 O7 1.934(4) . ?
V5 O14 2.119(4) . ?
V5 O14 2.124(4) 2_666 ?
V5 V3 3.0670(12) 2_666 ?
V5 V1 3.0842(12) . ?
V2 O6 1.599(4) . ?
V2 O8 1.813(4) . ?
V2 O2 1.834(4) . ?
V2 O12 1.998(4) 2_666 ?
V2 O7 2.012(4) . ?
V2 O14 2.227(4) 2_666 ?
V2 V4 3.0542(12) 2_666 ?
V4 O11 1.600(4) . ?
V4 O5 1.834(4) . ?
V4 O10 1.837(4) . ?
V4 O12 1.982(4) . ?
V4 O7 1.998(4) 2_666 ?
V4 O14 2.243(4) 2_666 ?
V4 V3 3.0909(13) . ?
V1 O1 1.598(4) . ?
V1 O3 1.837(4) . ?
V1 O5 1.867(4) . ?
V1 O2 1.895(4) . ?
V1 O4 2.017(4) . ?
V1 O14 2.336(4) 2_666 ?
V1 V3 3.0776(13) . ?
V3 O9 1.606(4) . ?
V3 O10 1.837(4) . ?
V3 O3 1.844(4) . ?
V3 O8 1.912(4) . ?
V3 O13 2.069(4) 2_666 ?
V3 O14 2.310(4) 2_666 ?
V3 K1 3.6216(16) 2_657 ?
O10 K1 2.780(4) 2_657 ?
O15 K1 2.920(5) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8501 . ?
O11 K1 3.046(4) 1_554 ?
O19 K1 2.992(5) . ?
O19 H19A 0.8506 . ?
O19 H19B 0.9042 . ?
O6 K1 2.779(4) 2_667 ?
O18 K1 3.252(5) . ?
O18 H18A 0.9118 . ?
O18 H18B 0.9119 . ?
O1 K1 3.018(4) . ?
O20 H20A 0.8499 . ?
O20 H20B 0.8500 . ?
O9 K1 2.985(4) 2_657 ?
O17 H17A 0.9254 . ?
O17 H17B 0.9355 . ?
O16 H16A 0.8505 . ?
O16 H16B 0.8983 . ?
O21 K1 3.085(5) 2_757 ?
O21 H21B 0.8499 . ?
O21 H21A 0.8499 1_654 ?
O22 K1 2.753(5) 2_757 ?
O22 H22A 0.8433 . ?
O22 H22B 0.8536 . ?

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
O18 Ni1 O16 91.0(2) . . ?
O18 Ni1 O20 97.25(17) . . ?
O16 Ni1 O20 90.72(18) . . ?
O18 Ni1 O15 86.98(18) . . ?
O16 Ni1 O15 91.68(19) . . ?
O20 Ni1 O15 175.10(16) . . ?
O18 Ni1 O17 175.62(17) . . ?
O16 Ni1 O17 89.73(19) . . ?
O20 Ni1 O17 87.05(17) . . ?
O15 Ni1 O17 88.69(17) . . ?
O18 Ni1 O19 85.77(18) . . ?
O16 Ni1 O19 176.71(18) . . ?
O20 Ni1 O19 90.34(17) . . ?
O15 Ni1 O19 87.50(17) . . ?
O17 Ni1 O19 93.43(18) . . ?
O18 Ni1 K1 58.15(14) . . ?
O16 Ni1 K1 126.53(13) . . ?
O20 Ni1 K1 131.90(13) . . ?
O15 Ni1 K1 48.83(13) . . ?
O17 Ni1 K1 118.19(13) . . ?
O19 Ni1 K1 50.93(12) . . ?
O13 V5 O4 107.09(19) . . ?
O13 V5 O12 98.53(18) . . ?
O4 V5 O12 97.50(18) . . ?
O13 V5 O7 96.66(17) . . ?
O4 V5 O7 96.68(17) . . ?
O12 V5 O7 155.15(16) . . ?
O13 V5 O14 88.27(16) . . ?
O4 V5 O14 164.59(17) . . ?
O12 V5 O14 81.03(15) . . ?
O7 V5 O14 79.89(15) . . ?
O13 V5 O14 166.08(17) . 2_666 ?
O4 V5 O14 86.73(16) . 2_666 ?
O12 V5 O14 80.87(15) . 2_666 ?
O7 V5 O14 79.69(15) . 2_666 ?
O14 V5 O14 77.88(15) . 2_666 ?
O13 V5 V3 39.47(13) . 2_666 ?
O4 V5 V3 146.53(13) . 2_666 ?
O12 V5 V3 90.97(11) . 2_666 ?
O7 V5 V3 88.35(11) . 2_666 ?
O14 V5 V3 48.81(10) . 2_666 ?
O14 V5 V3 126.66(10) 2_666 2_666 ?
O13 V5 V1 144.65(13) . . ?
O4 V5 V1 37.57(13) . . ?
O12 V5 V1 89.59(11) . . ?
O7 V5 V1 89.32(11) . . ?
O14 V5 V1 127.04(10) . . ?
O14 V5 V1 49.16(10) 2_666 . ?
V3 V5 V1 175.60(4) 2_666 . ?
O6 V2 O8 103.32(19) . . ?
O6 V2 O2 102.78(19) . . ?
O8 V2 O2 95.50(17) . . ?
O6 V2 O12 99.09(19) . 2_666 ?
O8 V2 O12 90.19(16) . 2_666 ?
O2 V2 O12 155.44(17) . 2_666 ?
O6 V2 O7 99.34(18) . . ?
O8 V2 O7 155.17(16) . . ?
O2 V2 O7 89.22(17) . . ?
O12 V2 O7 76.23(15) 2_666 . ?
O6 V2 O14 173.75(18) . 2_666 ?
O8 V2 O14 81.07(15) . 2_666 ?
O2 V2 O14 81.03(15) . 2_666 ?
O12 V2 O14 76.28(15) 2_666 2_666 ?
O7 V2 O14 75.61(14) . 2_666 ?
O6 V2 V4 88.73(14) . 2_666 ?
O8 V2 V4 129.87(12) . 2_666 ?
O2 V2 V4 129.44(12) . 2_666 ?
O12 V2 V4 39.68(11) 2_666 2_666 ?
O7 V2 V4 40.22(11) . 2_666 ?
O14 V2 V4 85.03(10) 2_666 2_666 ?
O11 V4 O5 105.1(2) . . ?
O11 V4 O10 102.20(19) . . ?
O5 V4 O10 94.00(17) . . ?
O11 V4 O12 100.31(18) . . ?
O5 V4 O12 90.92(16) . . ?
O10 V4 O12 154.81(17) . . ?
O11 V4 O7 98.22(18) . 2_666 ?
O5 V4 O7 155.35(17) . 2_666 ?
O10 V4 O7 88.78(17) . 2_666 ?
O12 V4 O7 76.91(15) . 2_666 ?
O11 V4 O14 173.35(19) . 2_666 ?
O5 V4 O14 80.77(15) . 2_666 ?
O10 V4 O14 80.27(16) . 2_666 ?
O12 V4 O14 76.17(15) . 2_666 ?
O7 V4 O14 75.57(14) 2_666 2_666 ?
O11 V4 V2 88.69(14) . 2_666 ?
O5 V4 V2 130.98(12) . 2_666 ?
O10 V4 V2 129.34(13) . 2_666 ?
O12 V4 V2 40.07(10) . 2_666 ?
O7 V4 V2 40.57(10) 2_666 2_666 ?
O14 V4 V2 85.01(10) 2_666 2_666 ?
O11 V4 V3 134.84(15) . . ?
O5 V4 V3 82.75(12) . . ?
O10 V4 V3 32.72(12) . . ?
O12 V4 V3 124.31(11) . . ?
O7 V4 V3 86.56(11) 2_666 . ?
O14 V4 V3 48.16(9) 2_666 . ?
V2 V4 V3 119.90(4) 2_666 . ?
O1 V1 O3 101.7(2) . . ?
O1 V1 O5 103.2(2) . . ?
O3 V1 O5 90.79(17) . . ?
O1 V1 O2 101.9(2) . . ?
O3 V1 O2 90.69(18) . . ?
O5 V1 O2 154.03(17) . . ?
O1 V1 O4 102.1(2) . . ?
O3 V1 O4 156.18(18) . . ?
O5 V1 O4 84.55(16) . . ?
O2 V1 O4 83.69(17) . . ?
O1 V1 O14 176.69(18) . 2_666 ?
O3 V1 O14 81.47(15) . 2_666 ?
O5 V1 O14 77.64(15) . 2_666 ?
O2 V1 O14 76.95(15) . 2_666 ?
O4 V1 O14 74.71(15) . 2_666 ?
O1 V1 V3 135.01(16) . . ?
O3 V1 V3 33.35(12) . . ?
O5 V1 V3 82.64(12) . . ?
O2 V1 V3 84.44(12) . . ?
O4 V1 V3 122.85(12) . . ?
O14 V1 V3 48.16(9) 2_666 . ?
O1 V1 V5 133.39(16) . . ?
O3 V1 V5 124.94(13) . . ?
O5 V1 V5 79.04(12) . . ?
O2 V1 V5 78.91(11) . . ?
O4 V1 V5 31.25(11) . . ?
O14 V1 V5 43.46(9) 2_666 . ?
V3 V1 V5 91.60(3) . . ?
O9 V3 O10 102.1(2) . . ?
O9 V3 O3 103.27(19) . . ?
O10 V3 O3 93.48(18) . . ?
O9 V3 O8 101.78(19) . . ?
O10 V3 O8 154.29(17) . . ?
O3 V3 O8 90.30(17) . . ?
O9 V3 O13 100.07(18) . 2_666 ?
O10 V3 O13 84.12(17) . 2_666 ?
O3 V3 O13 156.52(15) . 2_666 ?
O8 V3 O13 82.38(16) . 2_666 ?
O9 V3 O14 174.59(18) . 2_666 ?
O10 V3 O14 78.45(15) . 2_666 ?
O3 V3 O14 82.04(14) . 2_666 ?
O8 V3 O14 76.91(15) . 2_666 ?
O13 V3 O14 74.59(14) 2_666 2_666 ?
O9 V3 V5 131.01(15) . 2_666 ?
O10 V3 V5 79.42(12) . 2_666 ?
O3 V3 V5 125.66(12) . 2_666 ?
O8 V3 V5 77.74(11) . 2_666 ?
O13 V3 V5 30.94(10) 2_666 2_666 ?
O14 V3 V5 43.65(9) 2_666 2_666 ?
O9 V3 V1 136.45(15) . . ?
O10 V3 V1 85.18(12) . . ?
O3 V3 V1 33.19(11) . . ?
O8 V3 V1 84.17(11) . . ?
O13 V3 V1 123.46(10) 2_666 . ?
O14 V3 V1 48.88(9) 2_666 . ?
V5 V3 V1 92.52(3) 2_666 . ?
O9 V3 V4 134.65(16) . . ?
O10 V3 V4 32.71(11) . . ?
O3 V3 V4 83.06(13) . . ?
O8 V3 V4 123.26(12) . . ?
O13 V3 V4 82.44(11) 2_666 . ?
O14 V3 V4 46.35(9) 2_666 . ?
V5 V3 V4 62.30(3) 2_666 . ?
V1 V3 V4 60.81(3) . . ?
O9 V3 K1 54.34(15) . 2_657 ?
O10 V3 K1 48.82(12) . 2_657 ?
O3 V3 K1 94.24(12) . 2_657 ?
O8 V3 K1 156.10(12) . 2_657 ?
O13 V3 K1 101.48(11) 2_666 2_657 ?
O14 V3 K1 126.96(10) 2_666 2_657 ?
V5 V3 K1 117.41(4) 2_666 2_657 ?
V1 V3 K1 111.85(4) . 2_657 ?
V4 V3 K1 80.62(4) . 2_657 ?
V5 O12 V4 108.22(17) . . ?
V5 O12 V2 107.27(18) . 2_666 ?
V4 O12 V2 100.25(16) . 2_666 ?
V5 O7 V4 108.20(17) . 2_666 ?
V5 O7 V2 107.81(16) . . ?
V4 O7 V2 99.21(16) 2_666 . ?
V5 O14 V5 102.12(15) . 2_666 ?
V5 O14 V2 92.43(14) . 2_666 ?
V5 O14 V2 94.25(14) 2_666 2_666 ?
V5 O14 V4 93.76(13) . 2_666 ?
V5 O14 V4 92.05(14) 2_666 2_666 ?
V2 O14 V4 170.05(19) 2_666 2_666 ?
V5 O14 V3 87.55(12) . 2_666 ?
V5 O14 V3 170.18(19) 2_666 2_666 ?
V2 O14 V3 87.01(13) 2_666 2_666 ?
V4 O14 V3 85.49(13) 2_666 2_666 ?
V5 O14 V1 170.51(18) . 2_666 ?
V5 O14 V1 87.38(13) 2_666 2_666 ?
V2 O14 V1 86.67(12) 2_666 2_666 ?
V4 O14 V1 85.93(13) 2_666 2_666 ?
V3 O14 V1 82.97(12) 2_666 2_666 ?
V2 O2 V1 114.24(19) . . ?
V1 O3 V3 113.46(19) . . ?
V4 O5 V1 115.0(2) . . ?
V4 O10 V3 114.56(19) . . ?
V4 O10 K1 140.8(2) . 2_657 ?
V3 O10 K1 101.35(15) . 2_657 ?
V2 O8 V3 113.95(19) . . ?
V5 O4 V1 111.2(2) . . ?
V5 O13 V3 109.59(18) . 2_666 ?
Ni1 O15 K1 99.20(16) . . ?
Ni1 O15 H15A 107.4 . . ?
K1 O15 H15A 135.3 . . ?
Ni1 O15 H15B 107.3 . . ?
K1 O15 H15B 99.0 . . ?
H15A O15 H15B 106.2 . . ?
V4 O11 K1 133.3(2) . 1_554 ?
Ni1 O19 K1 96.57(14) . . ?
Ni1 O19 H19A 112.8 . . ?
K1 O19 H19A 113.1 . . ?
Ni1 O19 H19B 111.4 . . ?
K1 O19 H19B 132.7 . . ?
H19A O19 H19B 90.8 . . ?
V2 O6 K1 136.9(2) . 2_667 ?
Ni1 O18 K1 89.74(15) . . ?
Ni1 O18 H18A 113.7 . . ?
K1 O18 H18A 120.1 . . ?
Ni1 O18 H18B 112.9 . . ?
K1 O18 H18B 120.3 . . ?
H18A O18 H18B 100.7 . . ?
V1 O1 K1 138.0(2) . . ?
Ni1 O20 H20A 126.1 . . ?
Ni1 O20 H20B 103.7 . . ?
H20A O20 H20B 110.9 . . ?
V3 O9 K1 99.76(18) . 2_657 ?
Ni1 O17 H17A 113.5 . . ?
Ni1 O17 H17B 114.2 . . ?
H17A O17 H17B 99.9 . . ?
Ni1 O16 H16A 125.9 . . ?
Ni1 O16 H16B 113.0 . . ?
H16A O16 H16B 119.6 . . ?
K1 O21 H21B 122.8 2_757 . ?
K1 O21 H21A 120.19(9) 2_757 1_654 ?
H21B O21 H21A 90.4 . 1_654 ?
K1 O22 H22A 113.9 2_757 . ?
K1 O22 H22B 99.8 2_757 . ?
H22A O22 H22B 106.5 . . ?
O22 K1 O6 72.20(14) 2_757 2_667 ?
O22 K1 O10 123.86(14) 2_757 2_657 ?
O6 K1 O10 154.89(13) 2_667 2_657 ?
O22 K1 O15 156.14(14) 2_757 . ?
O6 K1 O15 84.38(12) 2_667 . ?
O10 K1 O15 76.84(12) 2_657 . ?
O22 K1 O9 72.62(13) 2_757 2_657 ?
O6 K1 O9 144.82(12) 2_667 2_657 ?
O10 K1 O9 55.27(11) 2_657 2_657 ?
O15 K1 O9 130.68(12) . 2_657 ?
O22 K1 O19 138.67(14) 2_757 . ?
O6 K1 O19 118.64(12) 2_667 . ?
O10 K1 O19 64.17(12) 2_657 . ?
O15 K1 O19 57.69(11) . . ?
O9 K1 O19 88.42(12) 2_657 . ?
O22 K1 O1 65.25(14) 2_757 . ?
O6 K1 O1 89.72(12) 2_667 . ?
O10 K1 O1 114.09(12) 2_657 . ?
O15 K1 O1 120.38(12) . . ?
O9 K1 O1 75.48(12) 2_657 . ?
O19 K1 O1 74.68(12) . . ?
O22 K1 O11 97.22(13) 2_757 1_556 ?
O6 K1 O11 61.40(11) 2_667 1_556 ?
O10 K1 O11 95.49(11) 2_657 1_556 ?
O15 K1 O11 66.65(11) . 1_556 ?
O9 K1 O11 123.92(11) 2_657 1_556 ?
O19 K1 O11 123.45(12) . 1_556 ?
O1 K1 O11 150.35(12) . 1_556 ?
O22 K1 O21 67.77(14) 2_757 2_757 ?
O6 K1 O21 102.33(13) 2_667 2_757 ?
O10 K1 O21 71.42(12) 2_657 2_757 ?
O15 K1 O21 114.50(13) . 2_757 ?
O9 K1 O21 63.85(12) 2_657 2_757 ?
O19 K1 O21 135.55(13) . 2_757 ?
O1 K1 O21 124.67(13) . 2_757 ?
O11 K1 O21 61.47(12) 1_556 2_757 ?
O22 K1 O18 116.98(14) 2_757 . ?
O6 K1 O18 65.85(11) 2_667 . ?
O10 K1 O18 113.55(12) 2_657 . ?
O15 K1 O18 53.92(11) . . ?
O9 K1 O18 133.07(12) 2_657 . ?
O19 K1 O18 52.97(11) . . ?
O1 K1 O18 69.67(12) . . ?
O11 K1 O18 101.27(11) 1_556 . ?
O21 K1 O18 162.73(12) 2_757 . ?
O22 K1 V3 97.87(11) 2_757 2_657 ?
O6 K1 V3 168.61(10) 2_667 2_657 ?
O10 K1 V3 29.83(8) 2_657 2_657 ?
O15 K1 V3 104.94(9) . 2_657 ?
O9 K1 V3 25.91(7) 2_657 2_657 ?
O19 K1 V3 72.46(8) . 2_657 ?
O1 K1 V3 91.08(9) . 2_657 ?
O11 K1 V3 115.85(8) 1_556 2_657 ?
O21 K1 V3 68.05(10) 2_757 2_657 ?
O18 K1 V3 124.91(8) . 2_657 ?
O22 K1 Ni1 148.36(11) 2_757 . ?
O6 K1 Ni1 90.38(9) 2_667 . ?
O10 K1 Ni1 82.50(9) 2_657 . ?
O15 K1 Ni1 31.98(8) . . ?
O9 K1 Ni1 120.49(9) 2_657 . ?
O19 K1 Ni1 32.51(8) . . ?
O1 K1 Ni1 89.12(9) . . ?
O11 K1 Ni1 97.09(9) 1_556 . ?
O21 K1 Ni1 143.34(10) 2_757 . ?
O18 K1 Ni1 32.11(7) . . ?
V3 K1 Ni1 101.00(4) 2_657 . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.282

