# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 2498828'
loop_
_audit_author_name
_audit_author_address
'Xiang Ma'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'As6 Mo6 Ni O30, 2(Cl), 3(C2 H10 N2), 6(O)'
_chemical_formula_sum            'C6 H30 As6 Cl2 Mo6 N6 Ni O36'
_chemical_formula_weight         1917.13
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4190(6)
_cell_length_b                   10.8612(8)
_cell_length_c                   11.0976(8)
_cell_angle_alpha                95.6890(10)
_cell_angle_beta                 92.6460(10)
_cell_angle_gamma                90.8800(10)
_cell_volume                     1128.28(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3468
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    6.614
_exptl_absorpt_correction_T_max  0.6546
_exptl_absorpt_correction_T_min  0.4370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5788
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3401
_reflns_number_total             3970
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.008
_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)+(0.0753P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2D,H2E), C3(H3D,H3E)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.000000 0.000000 0.000000 0.0152(2) Uani 1 2 d S . P . .
Mo1 Mo 0.00612(5) 0.30716(5) 0.06518(5) 0.02100(16) Uani 1 1 d . . . . .
Mo2 Mo -0.00890(5) -0.12159(5) -0.29075(4) 0.02095(16) Uani 1 1 d . . . . .
Mo3 Mo -0.00262(5) 0.18691(5) -0.22469(4) 0.02092(16) Uani 1 1 d . . . . .
As1 As 0.31387(6) 0.13734(6) 0.12092(5) 0.02437(18) Uani 1 1 d . . . . .
As2 As 0.30385(6) 0.02232(6) -0.16148(6) 0.02575(19) Uani 1 1 d . . . . .
As3 As -0.30727(6) 0.16049(6) -0.05391(6) 0.02550(19) Uani 1 1 d . . . . .
O1 O 0.1426(5) 0.3942(4) 0.1390(4) 0.0347(11) Uani 1 1 d . . . . .
O2 O -0.1449(5) -0.2077(4) -0.3663(4) 0.0349(11) Uani 1 1 d . . . . .
O3 O -0.1349(5) 0.2831(4) -0.2617(4) 0.0352(11) Uani 1 1 d . . . . .
O4 O -0.1263(5) 0.4071(4) 0.0380(4) 0.0352(11) Uani 1 1 d . . . . .
O5 O 0.1225(5) -0.1128(5) -0.3912(4) 0.0369(11) Uani 1 1 d . . . . .
O6 O 0.1263(5) 0.2034(4) -0.3253(4) 0.0349(11) Uani 1 1 d . . . . .
O7 O -0.0820(4) 0.2421(4) 0.1989(4) 0.0247(9) Uani 1 1 d . . . . .
O8 O -0.0992(4) 0.0358(4) -0.2938(3) 0.0237(9) Uani 1 1 d . . . . .
O9 O 0.0939(4) 0.2811(4) -0.0887(4) 0.0237(9) Uani 1 1 d . . . . .
O10 O -0.1160(4) 0.1483(4) -0.0491(3) 0.0193(8) Uani 1 1 d . . . . .
O11 O 0.1124(4) 0.0203(4) -0.1526(3) 0.0185(8) Uani 1 1 d . . . . .
O12 O 0.1221(4) 0.1272(4) 0.1098(3) 0.0189(8) Uani 1 1 d . . . . .
O13 O 0.3523(4) -0.0190(4) 0.1457(4) 0.0285(10) Uani 1 1 d . . . . .
O14 O 0.3484(4) 0.1357(4) -0.0368(4) 0.0274(10) Uani 1 1 d . . . . .
O15 O 0.3450(4) -0.1149(4) -0.0919(4) 0.0286(10) Uani 1 1 d . . . . .
Cl1 Cl 0.4861(2) 0.30434(19) -0.32968(18) 0.0500(5) Uani 1 1 d . . . . .
N1 N -0.3321(5) 0.0810(5) -0.4358(5) 0.0326(13) Uani 1 1 d . . . . .
H1A H -0.299197 0.101983 -0.504964 0.039 Uiso 1 1 calc R U . . .
H1B H -0.260435 0.056618 -0.389268 0.039 Uiso 1 1 calc R U . . .
H1C H -0.372971 0.145922 -0.397289 0.039 Uiso 1 1 calc R U . . .
N2 N 0.3500(5) 0.4208(5) -0.0970(5) 0.0299(12) Uani 1 1 d . . . . .
H2A H 0.402591 0.373516 -0.146834 0.036 Uiso 1 1 calc R U . . .
H2B H 0.321068 0.486159 -0.133150 0.036 Uiso 1 1 calc R U . . .
H2C H 0.274669 0.377260 -0.078278 0.036 Uiso 1 1 calc R U . . .
N3 N 0.1676(7) -0.5794(6) 0.5513(5) 0.0432(15) Uani 1 1 d . . . . .
H3A H 0.211018 -0.579348 0.481722 0.052 Uiso 1 1 calc R U . . .
H3B H 0.179783 -0.652004 0.580773 0.052 Uiso 1 1 calc R U . . .
H3C H 0.204490 -0.519196 0.604245 0.052 Uiso 1 1 calc R U . . .
C1 C -0.4360(7) -0.0196(7) -0.4616(6) 0.0398(17) Uani 1 1 d . . . . .
H1D H -0.468360 -0.045081 -0.385935 0.048 Uiso 1 1 calc R U . . .
H1E H -0.391645 -0.089913 -0.504540 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4361(7) 0.4631(6) 0.0155(6) 0.0318(15) Uani 1 1 d . . . . .
H2D H 0.466918 0.392148 0.055727 0.038 Uiso 1 1 calc R U . . .
H2E H 0.378821 0.513978 0.070487 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0126(9) -0.5589(8) 0.5296(8) 0.053(2) Uani 1 1 d . . . . .
H3D H -0.033585 -0.553962 0.606216 0.063 Uiso 1 1 calc R U . . .
H3E H -0.029224 -0.628527 0.477893 0.063 Uiso 1 1 calc R U . . .
O1W O -0.2875(6) 0.4032(5) 0.2703(5) 0.0468(13) Uani 1 1 d . . . . .
O2W O 0.3045(6) -0.5284(6) 0.3418(5) 0.0594(16) Uani 1 1 d . . . . .
O3W O -0.5090(8) -0.2981(7) 0.6099(7) 0.080(2) 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 O10 2.064(4) . ?
Ni1 O10 2.064(4) 2 ?
Ni1 O11 2.066(4) . ?
Ni1 O11 2.066(4) 2 ?
Ni1 O12 2.050(4) . ?
Ni1 O12 2.050(4) 2 ?
Mo1 O1 1.711(4) . ?
Mo1 O4 1.702(4) . ?
Mo1 O7 1.922(4) . ?
Mo1 O9 1.929(4) . ?
Mo1 O10 2.298(4) . ?
Mo1 O12 2.337(4) . ?
Mo2 O2 1.711(4) . ?
Mo2 O5 1.711(4) . ?
Mo2 O7 1.925(4) 2 ?
Mo2 O8 1.923(4) . ?
Mo2 O11 2.313(4) . ?
Mo2 O12 2.322(4) 2 ?
Mo3 O3 1.700(4) . ?
Mo3 O6 1.706(4) . ?
Mo3 O8 1.936(4) . ?
Mo3 O9 1.921(4) . ?
Mo3 O10 2.335(4) . ?
Mo3 O11 2.314(4) . ?
As1 O12 1.806(4) . ?
As1 O13 1.786(4) . ?
As1 O14 1.793(4) . ?
As2 O11 1.810(4) . ?
As2 O14 1.789(4) . ?
As2 O15 1.785(4) . ?
As3 O10 1.807(4) . ?
As3 O13 1.792(4) 2 ?
As3 O15 1.788(4) 2 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.454(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C2 1.487(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C3 1.493(10) . ?
C1 C1 1.535(13) 2_454 ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C2 1.507(12) 2_665 ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C3 C3 1.512(15) 2_546 ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?

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
O10 Ni1 O10 180.0 . 2 ?
O10 Ni1 O11 94.34(15) 2 . ?
O10 Ni1 O11 94.34(15) . 2 ?
O10 Ni1 O11 85.66(15) . . ?
O10 Ni1 O11 85.66(15) 2 2 ?
O11 Ni1 O11 180.0 2 . ?
O12 Ni1 O10 86.33(15) 2 2 ?
O12 Ni1 O10 86.33(15) . . ?
O12 Ni1 O10 93.67(15) 2 . ?
O12 Ni1 O10 93.67(15) . 2 ?
O12 Ni1 O11 94.49(15) 2 2 ?
O12 Ni1 O11 85.51(15) 2 . ?
O12 Ni1 O11 85.51(15) . 2 ?
O12 Ni1 O11 94.48(15) . . ?
O12 Ni1 O12 180.0 . 2 ?
O1 Mo1 O7 101.1(2) . . ?
O1 Mo1 O9 96.2(2) . . ?
O1 Mo1 O10 161.09(19) . . ?
O1 Mo1 O12 89.62(18) . . ?
O4 Mo1 O1 106.4(2) . . ?
O4 Mo1 O7 95.0(2) . . ?
O4 Mo1 O9 103.3(2) . . ?
O4 Mo1 O10 91.08(19) . . ?
O4 Mo1 O12 160.75(19) . . ?
O7 Mo1 O9 150.14(17) . . ?
O7 Mo1 O10 84.13(16) . . ?
O7 Mo1 O12 71.01(15) . . ?
O9 Mo1 O10 72.26(15) . . ?
O9 Mo1 O12 85.04(16) . . ?
O10 Mo1 O12 74.77(14) . . ?
O2 Mo2 O5 106.5(2) . . ?
O2 Mo2 O7 101.6(2) . 2 ?
O2 Mo2 O8 96.2(2) . . ?
O2 Mo2 O11 160.90(19) . . ?
O2 Mo2 O12 90.27(19) . 2 ?
O5 Mo2 O7 96.0(2) . 2 ?
O5 Mo2 O8 102.9(2) . . ?
O5 Mo2 O11 90.76(19) . . ?
O5 Mo2 O12 160.95(19) . 2 ?
O7 Mo2 O11 84.13(16) 2 . ?
O7 Mo2 O12 71.31(15) 2 2 ?
O8 Mo2 O7 149.07(17) . 2 ?
O8 Mo2 O11 71.53(15) . . ?
O8 Mo2 O12 83.61(16) . 2 ?
O11 Mo2 O12 74.17(13) . 2 ?
O3 Mo3 O6 106.1(2) . . ?
O3 Mo3 O8 95.8(2) . . ?
O3 Mo3 O9 102.2(2) . . ?
O3 Mo3 O10 90.37(19) . . ?
O3 Mo3 O11 160.59(18) . . ?
O6 Mo3 O8 101.9(2) . . ?
O6 Mo3 O9 96.5(2) . . ?
O6 Mo3 O10 161.65(18) . . ?
O6 Mo3 O11 91.07(19) . . ?
O8 Mo3 O10 84.14(15) . . ?
O8 Mo3 O11 71.29(15) . . ?
O9 Mo3 O8 149.58(17) . . ?
O9 Mo3 O10 71.53(15) . . ?
O9 Mo3 O11 84.45(16) . . ?
O11 Mo3 O10 74.30(14) . . ?
O13 As1 O12 99.67(19) . . ?
O13 As1 O14 100.7(2) . . ?
O14 As1 O12 99.48(18) . . ?
O14 As2 O11 99.05(18) . . ?
O15 As2 O11 99.85(19) . . ?
O15 As2 O14 99.6(2) . . ?
O13 As3 O10 98.76(18) 2 . ?
O15 As3 O10 100.44(18) 2 . ?
O15 As3 O13 99.7(2) 2 2 ?
Mo1 O7 Mo2 122.1(2) . 2 ?
Mo2 O8 Mo3 120.9(2) . . ?
Mo3 O9 Mo1 120.8(2) . . ?
Ni1 O10 Mo1 99.89(15) . . ?
Ni1 O10 Mo3 99.72(15) . . ?
Mo1 O10 Mo3 92.49(14) . . ?
As3 O10 Ni1 126.6(2) . . ?
As3 O10 Mo1 115.16(18) . . ?
As3 O10 Mo3 116.57(18) . . ?
Ni1 O11 Mo2 100.07(15) . . ?
Ni1 O11 Mo3 100.32(15) . . ?
Mo2 O11 Mo3 93.04(14) . . ?
As2 O11 Ni1 126.5(2) . . ?
As2 O11 Mo2 115.30(18) . . ?
As2 O11 Mo3 115.50(18) . . ?
Ni1 O12 Mo1 99.01(15) . . ?
Ni1 O12 Mo2 100.23(15) . 2 ?
Mo2 O12 Mo1 92.47(14) 2 . ?
As1 O12 Ni1 126.5(2) . . ?
As1 O12 Mo1 115.89(18) . . ?
As1 O12 Mo2 116.37(18) . 2 ?
As1 O13 As3 130.2(2) . 2 ?
As2 O14 As1 130.5(2) . . ?
As2 O15 As3 131.3(3) . 2 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C3 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
C3 N3 H3C 109.5 . . ?
N1 C1 C1 111.3(7) . 2_454 ?
N1 C1 H1D 109.4 . . ?
N1 C1 H1E 109.4 . . ?
C1 C1 H1D 109.4 2_454 . ?
C1 C1 H1E 109.4 2_454 . ?
H1D C1 H1E 108.0 . . ?
N2 C2 C2 109.7(7) . 2_665 ?
N2 C2 H2D 109.7 . . ?
N2 C2 H2E 109.7 . . ?
C2 C2 H2D 109.7 2_665 . ?
C2 C2 H2E 109.7 2_665 . ?
H2D C2 H2E 108.2 . . ?
N3 C3 C3 111.3(9) . 2_546 ?
N3 C3 H3D 109.4 . . ?
N3 C3 H3E 109.4 . . ?
C3 C3 H3D 109.4 2_546 . ?
C3 C3 H3E 109.4 2_546 . ?
H3D C3 H3E 108.0 . . ?

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
O11 As2 O14 As1 59.4(3) . . . . ?
O11 As2 O15 As3 -57.0(3) . . . 2 ?
O12 As1 O13 As3 59.1(3) . . . 2 ?
O12 As1 O14 As2 -59.6(3) . . . . ?
O13 As1 O12 Ni1 -51.6(3) . . . . ?
O13 As1 O12 Mo1 -176.66(19) . . . . ?
O13 As1 O12 Mo2 76.2(2) . . . 2 ?
O13 As1 O14 As2 42.3(3) . . . . ?
O13 As3 O10 Ni1 -52.4(3) 2 . . . ?
O13 As3 O10 Mo1 -178.2(2) 2 . . . ?
O13 As3 O10 Mo3 75.0(2) 2 . . . ?
O14 As1 O12 Ni1 51.1(3) . . . . ?
O14 As1 O12 Mo1 -74.0(2) . . . . ?
O14 As1 O12 Mo2 178.9(2) . . . 2 ?
O14 As1 O13 As3 -42.6(3) . . . 2 ?
O14 As2 O11 Ni1 -50.8(3) . . . . ?
O14 As2 O11 Mo2 -177.1(2) . . . . ?
O14 As2 O11 Mo3 76.1(2) . . . . ?
O14 As2 O15 As3 44.1(4) . . . 2 ?
O15 As2 O11 Ni1 50.6(3) . . . . ?
O15 As2 O11 Mo2 -75.6(2) . . . . ?
O15 As2 O11 Mo3 177.53(19) . . . . ?
O15 As2 O14 As1 -42.3(3) . . . . ?
O15 As3 O10 Ni1 49.2(3) 2 . . . ?
O15 As3 O10 Mo1 -76.6(2) 2 . . . ?
O15 As3 O10 Mo3 176.6(2) 2 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(10)
2 1(10)

