# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2258244'
loop_
_audit_author_name
_audit_author_address
'Yajie Li'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2023-11-19 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Mo12 N12 Ni3 O66 P8'
_chemical_formula_sum            'C30 H42 Mo12 N12 Ni3 O66 P8'
_chemical_formula_weight         3191.84
_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'
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'
P P 0.1023 0.0942 '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                   11.951(6)
_cell_length_b                   12.870(5)
_cell_length_c                   14.901(7)
_cell_angle_alpha                84.43(2)
_cell_angle_beta                 75.38(3)
_cell_angle_gamma                69.44(2)
_cell_volume                     2076.3(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27577
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.596
_diffrn_ambient_temperature      283.55
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5369
_reflns_number_total             7254
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+6.1482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 N1(H1A), N4(H4A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11),
 C13(H13), C14(H14), C15(H15)
3.c Fitted pentagon refined as free rotating group:
 C1(C2,N1,C3,N2), C4(N3,C5,C6,N4), C13(N5,C14,C15,N6)
3.d Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12)
3.e Idealised tetrahedral OH refined as rotating group:
 O23(H23), O31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo1 Mo 0.64482(6) -0.13947(5) 0.19760(4) 0.01096(16) Uani 1 1 d . . . . .
Mo2 Mo 0.50641(6) 0.27564(5) 0.07250(4) 0.01253(16) Uani 1 1 d . . . . .
Mo3 Mo 0.18491(6) 0.06149(5) 0.17007(4) 0.01276(16) Uani 1 1 d . . . . .
Mo4 Mo 0.71276(6) 0.03061(5) 0.13913(4) 0.01157(16) Uani 1 1 d . . . . .
Mo5 Mo 0.28165(6) 0.28740(5) 0.08489(4) 0.01343(16) Uani 1 1 d . . . . .
Mo6 Mo 0.33970(6) -0.12071(5) 0.21660(4) 0.01205(16) Uani 1 1 d . . . . .
Ni1 Ni 0.500000 0.000000 0.000000 0.0101(3) Uani 1 2 d S T P . .
Ni2 Ni 0.43958(10) 0.21716(8) 0.42873(7) 0.0197(3) Uani 1 1 d . . . . .
P1 P 0.40662(18) 0.11065(15) 0.24878(13) 0.0094(4) Uani 1 1 d . . . . .
P2 P 0.6486(2) 0.26847(16) 0.23609(14) 0.0167(5) Uani 1 1 d . . . . .
P3 P 0.4914(2) -0.25564(16) 0.37378(14) 0.0160(5) Uani 1 1 d . . . . .
P4 P 0.0560(2) 0.30537(17) 0.26815(15) 0.0215(5) Uani 1 1 d . . . . .
O1 O 0.3502(4) -0.0306(4) 0.1017(3) 0.0115(11) Uani 1 1 d . . . . .
O2 O 0.4407(4) 0.1749(4) 0.0247(3) 0.0130(11) Uani 1 1 d . . . . .
O3 O 0.4470(4) -0.0168(4) 0.2519(3) 0.0107(11) Uani 1 1 d . . . . .
O4 O 0.6271(4) -0.0466(4) 0.0852(3) 0.0113(11) Uani 1 1 d . . . . .
O5 O 0.2986(4) 0.1557(4) 0.1992(3) 0.0118(11) Uani 1 1 d . . . . .
O6 O 0.6784(4) 0.1488(4) 0.0345(3) 0.0148(12) Uani 1 1 d . . . . .
O7 O 0.5267(5) -0.2079(4) 0.1632(3) 0.0124(11) Uani 1 1 d . . . . .
O8 O 0.1928(5) 0.1786(4) 0.0636(3) 0.0147(12) Uani 1 1 d . . . . .
O9 O 0.5162(4) 0.1432(4) 0.1892(3) 0.0100(11) Uani 1 1 d . . . . .
O10 O 0.6882(5) -0.0387(4) 0.2604(3) 0.0148(12) Uani 1 1 d . . . . .
O11 O 0.1989(5) -0.0083(4) 0.2898(3) 0.0185(12) Uani 1 1 d . . . . .
O12 O 0.3521(5) 0.3559(4) 0.1555(3) 0.0183(12) Uani 1 1 d . . . . .
O13 O 0.5963(5) -0.2093(4) 0.3257(3) 0.0167(12) Uani 1 1 d . . . . .
O14 O 0.7390(5) 0.1518(4) 0.2035(4) 0.0203(13) Uani 1 1 d . . . . .
O15 O 0.3720(5) -0.1892(4) 0.3441(3) 0.0168(12) Uani 1 1 d . . . . .
O16 O 0.1189(5) 0.3584(4) 0.1847(4) 0.0245(14) Uani 1 1 d . . . . .
O17 O 0.3594(5) 0.1628(4) 0.3436(3) 0.0155(12) Uani 1 1 d . U . . .
O18 O 0.5884(5) 0.3293(4) 0.1571(3) 0.0178(12) Uani 1 1 d . . . . .
O19 O 0.2445(5) 0.3761(4) -0.0009(4) 0.0232(13) Uani 1 1 d . . . . .
O20 O 0.2844(5) -0.2131(4) 0.1896(4) 0.0196(13) Uani 1 1 d . . . . .
O21 O 0.0487(5) 0.1953(4) 0.2459(4) 0.0219(13) Uani 1 1 d . . . . .
O22 O 0.0869(5) 0.0140(4) 0.1369(4) 0.0220(13) Uani 1 1 d . . . . .
O23 O 0.1154(5) 0.2920(5) 0.3533(4) 0.0273(14) Uani 1 1 d . . . . .
H23 H 0.189881 0.260585 0.336785 0.041 Uiso 1 1 calc GR . . . .
O24 O 0.4738(5) -0.2550(4) 0.4769(3) 0.0227(13) Uani 1 1 d . . . . .
O25 O 0.8616(5) -0.0315(4) 0.0878(4) 0.0198(13) Uani 1 1 d . . . . .
O26 O 0.5303(6) -0.3798(4) 0.3450(4) 0.0320(15) Uani 1 1 d . . . . .
O27 O 0.7799(5) -0.2422(4) 0.1595(4) 0.0201(13) Uani 1 1 d . . . . .
O28 O 0.5272(5) 0.3601(4) -0.0177(4) 0.0237(13) Uani 1 1 d . . . . .
O29 O 0.5565(5) 0.2700(5) 0.3267(4) 0.0276(14) Uani 1 1 d . . . . .
O30 O 0.3280(5) 0.1603(5) 0.5337(4) 0.0270(14) Uani 1 1 d . . . . .
O31 O -0.0743(5) 0.3886(5) 0.3074(4) 0.0358(16) Uani 1 1 d . . . . .
H31 H -0.123001 0.354890 0.324502 0.054 Uiso 1 1 calc GR . . . .
O32 O 0.5817(5) 0.0645(4) 0.4244(4) 0.0277(14) Uani 1 1 d . . . . .
O33 O 0.7317(5) 0.3357(5) 0.2484(4) 0.0305(15) Uani 1 1 d . . . . .
C1 C -0.0933(6) 1.0253(4) 0.3603(3) 0.030(2) Uani 1 1 d . . . . .
H1 H -0.067635 1.042435 0.298160 0.036 Uiso 1 1 calc R . . . .
C2 C -0.1612(6) 1.1028(3) 0.4327(4) 0.032(2) Uani 1 1 d G . . . .
H2 H -0.187746 1.179666 0.426303 0.038 Uiso 1 1 calc R . . . .
N1 N -0.1813(5) 1.0424(4) 0.5166(3) 0.040(2) Uani 1 1 d G . . . .
H1A H -0.161054 1.062671 0.561747 0.049 Uiso 1 1 d R . . . .
C3 C -0.1259(6) 0.9275(4) 0.4961(3) 0.034(2) Uani 1 1 d G . . . .
H3 H -0.125304 0.869376 0.538425 0.041 Uiso 1 1 calc R . . . .
N2 N -0.0715(5) 0.9169(3) 0.3995(3) 0.0234(16) Uani 1 1 d G . . . .
C4 C 0.0914(6) 0.7891(4) 0.0557(4) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.094638 0.857135 0.068533 0.034 Uiso 1 1 calc R . . . .
N3 N 0.0758(5) 0.7049(4) 0.1216(3) 0.0239(17) Uani 1 1 d G . . . .
C5 C 0.0759(6) 0.6150(4) 0.0734(4) 0.040(3) Uani 1 1 d G . . . .
H5 H 0.067204 0.548922 0.099822 0.048 Uiso 1 1 calc R . . . .
C6 C 0.0915(7) 0.6436(5) -0.0223(4) 0.042(3) Uani 1 1 d G . . . .
H6 H 0.094851 0.599605 -0.069575 0.050 Uiso 1 1 calc R . . . .
N4 N 0.1011(6) 0.7512(5) -0.0333(3) 0.050(2) Uani 1 1 d G . . . .
H4A H 0.052602 0.797098 -0.064309 0.060 Uiso 1 1 d R . . . .
C7 C 0.0525(5) 0.7251(4) 0.4012(3) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.048726 0.729974 0.463828 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1188(5) 0.6254(3) 0.3550(3) 0.027(2) Uani 1 1 d G . . . .
C9 C 0.1245(5) 0.6181(3) 0.2614(3) 0.024(2) Uani 1 1 d G . . . .
H9 H 0.168877 0.551361 0.230510 0.029 Uiso 1 1 calc R . . . .
C10 C 0.0638(5) 0.7106(4) 0.2140(3) 0.0227(19) Uani 1 1 d G . . . .
C11 C -0.0026(5) 0.8104(3) 0.2602(3) 0.0205(19) Uani 1 1 d G . . . .
H11 H -0.043212 0.872280 0.228457 0.025 Uiso 1 1 calc R . . . .
C12 C -0.0082(5) 0.8176(3) 0.3538(3) 0.0208(19) Uani 1 1 d G . . . .
C13 C 0.2793(5) 0.4450(4) 0.3674(3) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.323114 0.437002 0.305774 0.032 Uiso 1 1 calc R . . . .
N5 N 0.1725(5) 0.5354(4) 0.4045(3) 0.0292(18) Uani 1 1 d G . . . .
C14 C 0.1346(5) 0.5151(4) 0.5009(3) 0.036(2) Uani 1 1 d G . . . .
H14 H 0.067052 0.561244 0.542086 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2180(6) 0.4121(4) 0.5233(3) 0.034(2) Uani 1 1 d G . . . .
H15 H 0.214633 0.378894 0.581698 0.041 Uiso 1 1 calc R . . . .
N6 N 0.3074(4) 0.3687(3) 0.4407(4) 0.0245(17) Uani 1 1 d G . . . .


_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
Mo1 Mo4 2.5943(13) . ?
Mo1 O3 2.324(5) . ?
Mo1 O4 1.973(5) . ?
Mo1 O7 2.088(5) . ?
Mo1 O10 1.944(5) . ?
Mo1 O13 2.065(5) . ?
Mo1 O27 1.691(5) . ?
Mo2 Mo5 2.5964(16) . ?
Mo2 O2 1.996(5) . ?
Mo2 O6 2.109(5) . ?
Mo2 O9 2.309(5) . ?
Mo2 O12 1.938(5) . ?
Mo2 O18 2.073(5) . ?
Mo2 O28 1.669(5) . ?
Mo3 Mo6 2.5860(14) . ?
Mo3 O1 1.980(5) . ?
Mo3 O5 2.250(5) . ?
Mo3 O8 2.088(5) . ?
Mo3 O11 1.937(5) . ?
Mo3 O21 2.091(5) . ?
Mo3 O22 1.686(5) . ?
Mo4 O4 1.991(5) . ?
Mo4 O6 2.082(5) . ?
Mo4 O9 2.260(5) . ?
Mo4 O10 1.936(5) . ?
Mo4 O14 2.058(5) . ?
Mo4 O25 1.680(5) . ?
Mo5 O2 1.993(5) . ?
Mo5 O5 2.278(5) . ?
Mo5 O8 2.119(5) . ?
Mo5 O12 1.934(5) . ?
Mo5 O16 2.094(5) . ?
Mo5 O19 1.668(5) . ?
Mo6 O1 1.975(5) . ?
Mo6 O3 2.322(5) . ?
Mo6 O7 2.098(5) . ?
Mo6 O11 1.945(5) . ?
Mo6 O15 2.083(5) . ?
Mo6 O20 1.671(5) . ?
Ni1 O1 2.160(5) . ?
Ni1 O1 2.160(5) 2_655 ?
Ni1 O2 2.148(5) 2_655 ?
Ni1 O2 2.148(5) . ?
Ni1 O4 2.113(5) . ?
Ni1 O4 2.113(5) 2_655 ?
Ni2 O17 2.068(5) . ?
Ni2 O24 2.124(5) 2_656 ?
Ni2 O29 2.030(6) . ?
Ni2 O30 2.042(6) . ?
Ni2 O32 2.091(6) . ?
Ni2 N6 2.023(4) . ?
P1 O3 1.538(5) . ?
P1 O5 1.555(5) . ?
P1 O9 1.550(5) . ?
P1 O17 1.509(5) . ?
P2 O14 1.548(5) . ?
P2 O18 1.538(5) . ?
P2 O29 1.508(6) . ?
P2 O33 1.579(6) . ?
P3 O13 1.559(5) . ?
P3 O15 1.534(5) . ?
P3 O24 1.497(5) . ?
P3 O26 1.570(5) . ?
P4 O16 1.518(6) . ?
P4 O21 1.522(6) . ?
P4 O23 1.572(6) . ?
P4 O31 1.551(6) . ?
C1 C2 1.4200 . ?
C1 N2 1.4200 . ?
C2 N1 1.4200 . ?
N1 C3 1.4200 . ?
C3 N2 1.4200 . ?
N2 C12 1.378(5) . ?
C4 N3 1.4200 . ?
C4 N4 1.4200 . ?
N3 C5 1.4200 . ?
N3 C10 1.354(5) . ?
C5 C6 1.4200 . ?
C6 N4 1.4200 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 N5 1.359(5) . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 N5 1.4200 . ?
C13 N6 1.4200 . ?
N5 C14 1.4200 . ?
C14 C15 1.4200 . ?
C15 N6 1.4200 . ?

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
O3 Mo1 Mo4 88.22(12) . . ?
O4 Mo1 Mo4 49.42(14) . . ?
O4 Mo1 O3 81.03(18) . . ?
O4 Mo1 O7 86.05(19) . . ?
O4 Mo1 O13 159.5(2) . . ?
O7 Mo1 Mo4 134.47(13) . . ?
O7 Mo1 O3 73.84(18) . . ?
O10 Mo1 Mo4 47.91(15) . . ?
O10 Mo1 O3 82.60(19) . . ?
O10 Mo1 O4 95.6(2) . . ?
O10 Mo1 O7 155.8(2) . . ?
O10 Mo1 O13 87.6(2) . . ?
O13 Mo1 Mo4 135.21(14) . . ?
O13 Mo1 O3 79.35(18) . . ?
O13 Mo1 O7 82.9(2) . . ?
O27 Mo1 Mo4 99.23(18) . . ?
O27 Mo1 O3 172.2(2) . . ?
O27 Mo1 O4 102.1(2) . . ?
O27 Mo1 O7 99.1(2) . . ?
O27 Mo1 O10 104.1(2) . . ?
O27 Mo1 O13 96.7(2) . . ?
O2 Mo2 Mo5 49.35(14) . . ?
O2 Mo2 O6 85.27(19) . . ?
O2 Mo2 O9 79.66(18) . . ?
O2 Mo2 O18 157.93(19) . . ?
O6 Mo2 Mo5 133.69(14) . . ?
O6 Mo2 O9 72.72(18) . . ?
O9 Mo2 Mo5 88.25(12) . . ?
O12 Mo2 Mo5 47.83(15) . . ?
O12 Mo2 O2 95.3(2) . . ?
O12 Mo2 O6 155.6(2) . . ?
O12 Mo2 O9 83.38(19) . . ?
O12 Mo2 O18 85.7(2) . . ?
O18 Mo2 Mo5 133.04(15) . . ?
O18 Mo2 O6 84.9(2) . . ?
O18 Mo2 O9 78.56(18) . . ?
O28 Mo2 Mo5 101.2(2) . . ?
O28 Mo2 O2 102.9(2) . . ?
O28 Mo2 O6 97.2(2) . . ?
O28 Mo2 O9 169.5(2) . . ?
O28 Mo2 O12 106.4(2) . . ?
O28 Mo2 O18 97.9(2) . . ?
O1 Mo3 Mo6 49.09(13) . . ?
O1 Mo3 O5 79.97(19) . . ?
O1 Mo3 O8 86.67(19) . . ?
O1 Mo3 O21 158.6(2) . . ?
O5 Mo3 Mo6 89.36(13) . . ?
O8 Mo3 Mo6 135.05(14) . . ?
O8 Mo3 O5 73.06(18) . . ?
O8 Mo3 O21 84.4(2) . . ?
O11 Mo3 Mo6 48.36(15) . . ?
O11 Mo3 O1 95.8(2) . . ?
O11 Mo3 O5 85.3(2) . . ?
O11 Mo3 O8 157.5(2) . . ?
O11 Mo3 O21 85.4(2) . . ?
O21 Mo3 Mo6 133.26(15) . . ?
O21 Mo3 O5 78.83(19) . . ?
O22 Mo3 Mo6 101.54(19) . . ?
O22 Mo3 O1 104.7(2) . . ?
O22 Mo3 O5 168.6(2) . . ?
O22 Mo3 O8 96.7(2) . . ?
O22 Mo3 O11 104.3(2) . . ?
O22 Mo3 O21 95.6(2) . . ?
O4 Mo4 Mo1 48.82(14) . . ?
O4 Mo4 O6 86.17(19) . . ?
O4 Mo4 O9 80.25(18) . . ?
O4 Mo4 O14 159.4(2) . . ?
O6 Mo4 Mo1 134.45(14) . . ?
O6 Mo4 O9 74.23(18) . . ?
O9 Mo4 Mo1 89.29(12) . . ?
O10 Mo4 Mo1 48.17(15) . . ?
O10 Mo4 O4 95.3(2) . . ?
O10 Mo4 O6 158.5(2) . . ?
O10 Mo4 O9 84.83(19) . . ?
O10 Mo4 O14 86.4(2) . . ?
O14 Mo4 Mo1 134.15(15) . . ?
O14 Mo4 O6 85.0(2) . . ?
O14 Mo4 O9 79.46(19) . . ?
O25 Mo4 Mo1 101.34(18) . . ?
O25 Mo4 O4 103.3(2) . . ?
O25 Mo4 O6 94.9(2) . . ?
O25 Mo4 O9 168.5(2) . . ?
O25 Mo4 O10 105.5(2) . . ?
O25 Mo4 O14 95.9(2) . . ?
O2 Mo5 Mo2 49.43(14) . . ?
O2 Mo5 O5 80.42(19) . . ?
O2 Mo5 O8 87.92(19) . . ?
O2 Mo5 O16 158.8(2) . . ?
O5 Mo5 Mo2 89.72(13) . . ?
O8 Mo5 Mo2 136.37(14) . . ?
O8 Mo5 O5 71.93(18) . . ?
O12 Mo5 Mo2 47.95(16) . . ?
O12 Mo5 O2 95.5(2) . . ?
O12 Mo5 O5 84.56(19) . . ?
O12 Mo5 O8 155.4(2) . . ?
O12 Mo5 O16 84.1(2) . . ?
O16 Mo5 Mo2 131.63(16) . . ?
O16 Mo5 O5 78.43(19) . . ?
O16 Mo5 O8 84.1(2) . . ?
O19 Mo5 Mo2 101.7(2) . . ?
O19 Mo5 O2 103.8(2) . . ?
O19 Mo5 O5 167.9(2) . . ?
O19 Mo5 O8 96.7(2) . . ?
O19 Mo5 O12 106.1(2) . . ?
O19 Mo5 O16 96.6(2) . . ?
O1 Mo6 Mo3 49.24(14) . . ?
O1 Mo6 O3 81.36(18) . . ?
O1 Mo6 O7 85.75(19) . . ?
O1 Mo6 O15 159.5(2) . . ?
O3 Mo6 Mo3 88.61(12) . . ?
O7 Mo6 Mo3 134.03(13) . . ?
O7 Mo6 O3 73.69(18) . . ?
O11 Mo6 Mo3 48.11(15) . . ?
O11 Mo6 O1 95.7(2) . . ?
O11 Mo6 O3 82.9(2) . . ?
O11 Mo6 O7 156.1(2) . . ?
O11 Mo6 O15 85.2(2) . . ?
O15 Mo6 Mo3 132.95(14) . . ?
O15 Mo6 O3 78.46(18) . . ?
O15 Mo6 O7 85.4(2) . . ?
O20 Mo6 Mo3 100.23(19) . . ?
O20 Mo6 O1 101.7(2) . . ?
O20 Mo6 O3 170.5(2) . . ?
O20 Mo6 O7 97.4(2) . . ?
O20 Mo6 O11 105.6(2) . . ?
O20 Mo6 O15 97.7(2) . . ?
O1 Ni1 O1 180.00(19) 2_655 . ?
O2 Ni1 O1 83.83(18) . 2_655 ?
O2 Ni1 O1 96.18(18) . . ?
O2 Ni1 O1 83.83(18) 2_655 . ?
O2 Ni1 O1 96.17(18) 2_655 2_655 ?
O2 Ni1 O2 180.0 2_655 . ?
O4 Ni1 O1 83.41(18) 2_655 . ?
O4 Ni1 O1 96.59(18) 2_655 2_655 ?
O4 Ni1 O1 83.41(18) . 2_655 ?
O4 Ni1 O1 96.59(18) . . ?
O4 Ni1 O2 84.44(18) . 2_655 ?
O4 Ni1 O2 95.56(18) 2_655 2_655 ?
O4 Ni1 O2 95.55(18) . . ?
O4 Ni1 O2 84.44(18) 2_655 . ?
O4 Ni1 O4 180.0 2_655 . ?
O17 Ni2 O24 173.6(2) . 2_656 ?
O17 Ni2 O32 92.8(2) . . ?
O29 Ni2 O17 97.1(2) . . ?
O29 Ni2 O24 86.7(2) . 2_656 ?
O29 Ni2 O30 177.6(2) . . ?
O29 Ni2 O32 87.4(2) . . ?
O30 Ni2 O17 84.4(2) . . ?
O30 Ni2 O24 91.6(2) . 2_656 ?
O30 Ni2 O32 90.6(2) . . ?
O32 Ni2 O24 82.2(2) . 2_656 ?
N6 Ni2 O17 91.9(2) . . ?
N6 Ni2 O24 93.1(2) . 2_656 ?
N6 Ni2 O29 92.5(2) . . ?
N6 Ni2 O30 89.3(2) . . ?
N6 Ni2 O32 175.3(2) . . ?
O3 P1 O5 108.3(3) . . ?
O3 P1 O9 107.8(3) . . ?
O9 P1 O5 108.1(3) . . ?
O17 P1 O3 113.4(3) . . ?
O17 P1 O5 106.5(3) . . ?
O17 P1 O9 112.4(3) . . ?
O14 P2 O33 105.4(3) . . ?
O18 P2 O14 109.7(3) . . ?
O18 P2 O33 104.6(3) . . ?
O29 P2 O14 114.9(3) . . ?
O29 P2 O18 113.0(3) . . ?
O29 P2 O33 108.4(3) . . ?
O13 P3 O26 109.2(3) . . ?
O15 P3 O13 110.9(3) . . ?
O15 P3 O26 108.5(3) . . ?
O24 P3 O13 109.7(3) . . ?
O24 P3 O15 111.5(3) . . ?
O24 P3 O26 107.0(3) . . ?
O16 P4 O21 113.0(3) . . ?
O16 P4 O23 112.5(3) . . ?
O16 P4 O31 108.5(3) . . ?
O21 P4 O23 110.6(3) . . ?
O21 P4 O31 110.7(3) . . ?
O31 P4 O23 100.8(3) . . ?
Mo3 O1 Ni1 135.7(2) . . ?
Mo6 O1 Mo3 81.67(19) . . ?
Mo6 O1 Ni1 134.0(2) . . ?
Mo2 O2 Ni1 135.7(2) . . ?
Mo5 O2 Mo2 81.22(18) . . ?
Mo5 O2 Ni1 134.2(2) . . ?
Mo6 O3 Mo1 98.10(18) . . ?
P1 O3 Mo1 126.2(3) . . ?
P1 O3 Mo6 125.2(3) . . ?
Mo1 O4 Mo4 81.76(18) . . ?
Mo1 O4 Ni1 135.0(2) . . ?
Mo4 O4 Ni1 135.6(2) . . ?
Mo3 O5 Mo5 101.54(19) . . ?
P1 O5 Mo3 126.9(3) . . ?
P1 O5 Mo5 125.7(3) . . ?
Mo4 O6 Mo2 112.8(2) . . ?
Mo1 O7 Mo6 113.9(2) . . ?
Mo3 O8 Mo5 113.0(2) . . ?
Mo4 O9 Mo2 99.58(18) . . ?
P1 O9 Mo2 126.0(3) . . ?
P1 O9 Mo4 127.5(3) . . ?
Mo4 O10 Mo1 83.92(19) . . ?
Mo3 O11 Mo6 83.5(2) . . ?
Mo5 O12 Mo2 84.23(19) . . ?
P3 O13 Mo1 134.7(3) . . ?
P2 O14 Mo4 129.7(3) . . ?
P3 O15 Mo6 131.5(3) . . ?
P4 O16 Mo5 129.7(3) . . ?
P1 O17 Ni2 133.5(3) . . ?
P2 O18 Mo2 130.2(3) . . ?
P4 O21 Mo3 129.3(3) . . ?
P3 O24 Ni2 136.7(3) . 2_656 ?
P2 O29 Ni2 158.3(4) . . ?
N2 C1 C2 108.0 . . ?
N1 C2 C1 108.0 . . ?
C3 N1 C2 108.0 . . ?
N2 C3 N1 108.0 . . ?
C1 N2 C3 108.0 . . ?
C12 N2 C1 127.1(4) . . ?
C12 N2 C3 124.9(4) . . ?
N3 C4 N4 108.0 . . ?
C5 N3 C4 108.0 . . ?
C10 N3 C4 125.3(4) . . ?
C10 N3 C5 126.7(4) . . ?
C6 C5 N3 108.0 . . ?
C5 C6 N4 108.0 . . ?
C6 N4 C4 108.0 . . ?
C8 C7 C12 120.0 . . ?
C9 C8 C7 120.0 . . ?
N5 C8 C7 118.3(4) . . ?
N5 C8 C9 121.6(4) . . ?
C8 C9 C10 120.0 . . ?
N3 C10 C9 119.7(4) . . ?
N3 C10 C11 120.2(4) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
N2 C12 C7 119.7(4) . . ?
N2 C12 C11 120.3(4) . . ?
C11 C12 C7 120.0 . . ?
N5 C13 N6 108.0 . . ?
C8 N5 C13 124.9(4) . . ?
C8 N5 C14 127.1(4) . . ?
C13 N5 C14 108.0 . . ?
C15 C14 N5 108.0 . . ?
C14 C15 N6 108.0 . . ?
C13 N6 Ni2 126.4(3) . . ?
C13 N6 C15 108.0 . . ?
C15 N6 Ni2 125.3(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.366 0.458 0.817 41 19 ' '
2 0.500 0.500 0.500 59 22 ' '
3 0.634 0.542 0.183 40 19 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
