# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_sha
_database_code_depnum_ccdc_archive 'CCDC 1848312'
loop_
_audit_author_name
_audit_author_address
Sha
;Jining University
China
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C48 H80 N72 Ni14 O20), 5(H4 O2), Mo12 O40 P'
_chemical_formula_sum            'C24 H60 Mo12 N36 Ni7 O60 P'
_chemical_formula_weight         3406.30
_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.6067(4)
_cell_length_b                   17.6067(4)
_cell_length_c                   29.9221(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9275.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      1.342
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1572 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.5343.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         1.342
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2904
_reflns_number_total             4185
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.054
_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)+(0.0772P)²+194.7601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1630
_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,H) groups
2. Others
 Fixed Sof: H13A(0.25) H13B(0.25) H14A(0.25) H14B(0.25) H17A(0.5) H17B(0.5)
 O18(0.5) H18A(0.5) H18B(0.5) O12(0.5) O6(0.5) O20(0.5) H20A(0.5) H20B(0.5)
3.a Riding coordinates:
 O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B), O20(H20A,H20B)
3.b Rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), N6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.1258(5) 0.1255(5) 0.7622(3) 0.022(2) Uani 1 1 d . . . . .
H1 H 0.154106 0.097499 0.782575 0.026 Uiso 1 1 calc R . . . .
C2 C 0.0401(5) 0.1602(5) 0.7186(3) 0.018(2) Uani 1 1 d . . . . .
H2 H -0.004394 0.161170 0.701873 0.021 Uiso 1 1 calc R . . . .
C3 C -0.0930(5) 0.2937(5) 0.7078(3) 0.020(2) Uani 1 1 d . . . . .
H3 H -0.097665 0.258408 0.684883 0.024 Uiso 1 1 calc R . . . .
C4 C -0.0485(5) 0.3753(5) 0.7513(3) 0.020(2) Uani 1 1 d . . . . .
H4 H -0.015527 0.408727 0.765611 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3014(6) 0.2663(6) 0.6534(4) 0.032(3) Uani 1 1 d . . . . .
H5 H 0.349728 0.249670 0.661289 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2064(7) 0.3079(7) 0.6145(4) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.176395 0.324692 0.590893 0.050 Uiso 1 1 calc R . . . .
N1 N 0.0592(4) 0.1021(4) 0.7457(3) 0.0172(16) Uani 1 1 d . . . . .
N2 N 0.1477(4) 0.1932(4) 0.7463(3) 0.0181(17) Uani 1 1 d . . . . .
N3 N 0.0904(4) 0.2152(4) 0.7182(3) 0.0191(17) Uani 1 1 d . . . . .
N4 N 0.2448(4) 0.2744(4) 0.6806(3) 0.0215(18) Uani 1 1 d . . . . .
N5 N 0.1843(4) 0.3020(5) 0.6562(3) 0.0229(18) Uani 1 1 d . . . . .
N6 N 0.2789(5) 0.2860(6) 0.6111(3) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.306004 0.284587 0.587192 0.054 Uiso 1 1 calc R . . . .
N7 N -0.0286(4) 0.3328(4) 0.7157(3) 0.0181(17) Uani 1 1 d . . . . .
N8 N -0.1488(4) 0.3100(4) 0.7356(3) 0.0173(16) Uani 1 1 d . . . . .
N9 N 0.1355(4) 0.3797(4) 0.7361(3) 0.0183(17) Uani 1 1 d . . . . .
Ni1 Ni 0.250000 0.250000 0.750000 0.0153(4) Uani 1 2 d S T P . .
Ni2 Ni 0.000000 0.000000 0.74861(7) 0.0119(5) Uani 1 4 d S T P . .
Ni3 Ni 0.07954(6) 0.31951(6) 0.68737(4) 0.0159(3) Uani 1 1 d . . . . .
O13 O 0.000000 0.000000 0.8179(5) 0.033(3) Uani 1 4 d S T P . .
H13A H 0.053170 -0.017510 0.838934 0.049 Uiso 0.25 1 d GR . . . .
H13B H -0.037640 -0.041470 0.838934 0.049 Uiso 0.25 1 d GR . . . .
O14 O 0.000000 0.000000 0.6785(4) 0.021(3) Uani 1 4 d S T P . .
H14A H 0.049741 -0.023909 0.657706 0.032 Uiso 0.25 1 d GR . . . .
H14B H 0.001609 0.055170 0.657706 0.032 Uiso 0.25 1 d GR . . . .
O15 O 0.0289(4) 0.2702(4) 0.6311(3) 0.0377(19) Uani 1 1 d . . . . .
H15A H -0.021994 0.271578 0.632352 0.057 Uiso 1 1 d GR . . . .
H15B H 0.037956 0.220237 0.629772 0.057 Uiso 1 1 d GR . . . .
O16 O 0.0595(5) 0.4235(4) 0.6520(3) 0.042(2) Uani 1 1 d . . . . .
O17 O 0.2842(13) 0.1638(13) 0.500000 0.133(8) Uiso 1 2 d S T P . .
H17A H 0.245954 0.156485 0.516780 0.199 Uiso 0.5 1 d R . . . .
H17B H 0.283254 0.211075 0.494330 0.199 Uiso 0.5 1 d R . . . .
O18 O 0.1743(16) 0.5338(17) 0.5133(12) 0.147(14) Uiso 0.5 1 d . . . . .
H18A H 0.213188 0.515894 0.526201 0.221 Uiso 0.5 1 d R . . . .
H18B H 0.179188 0.580274 0.508762 0.221 Uiso 0.5 1 d R . . . .
O19 O 0.0519(14) 0.3564(14) 0.8513(9) 0.219(10) Uiso 1 1 d . . . . .
H19A H 0.036321 0.310780 0.849759 0.328 Uiso 1 1 d R . . . .
H19B H 0.076921 0.358300 0.875539 0.328 Uiso 1 1 d R . . . .
Mo1 Mo 0.03336(8) 0.19926(7) 0.500000 0.0282(3) Uani 1 2 d S T P . .
Mo3 Mo 0.11585(5) 0.08376(6) 0.58286(3) 0.0315(3) Uani 1 1 d . . . . .
O7 O 0.1677(5) 0.1218(5) 0.6213(3) 0.044(2) Uani 1 1 d . . . . .
O8 O 0.1023(4) 0.1663(6) 0.5433(3) 0.065(3) Uani 1 1 d . . . . .
O9 O 0.0469(6) 0.2923(6) 0.500000 0.052(3) Uani 1 2 d S T P . .
O10 O -0.0451(4) 0.1896(6) 0.4566(3) 0.060(3) Uani 1 1 d . . . . .
O11 O 0.0163(4) 0.1039(6) 0.6055(3) 0.057(3) Uani 1 1 d . . . . .
O12 O 0.0127(7) 0.0704(7) 0.5296(4) 0.016(3) Uani 0.5 1 d . . . . .
P1 P 0.000000 0.000000 0.500000 0.0119(13) Uani 1 8 d S T P . .
Mo2 Mo 0.01470(6) 0.14163(6) 0.91652(3) 0.0330(3) Uani 1 1 d . . . . .
Mo4 Mo 0.15744(9) 0.12341(8) 1.000000 0.0378(4) Uani 1 2 d S T P . .
O1 O 0.2316(6) 0.1784(6) 1.000000 0.049(3) Uani 1 2 d S T P . .
O2 O 0.0997(6) 0.1703(5) 0.9550(3) 0.061(3) Uani 1 1 d . . . . .
O3 O 0.0256(5) 0.2062(5) 0.8774(3) 0.051(2) Uani 1 1 d . . . . .
O4 O -0.0643(5) 0.0834(6) 0.8941(3) 0.071(3) Uani 1 1 d . . . . .
O5 O -0.0494(5) 0.1895(6) 0.9567(3) 0.073(3) Uani 1 1 d . . . . .
O6 O 0.0561(7) 0.0440(7) 0.9707(4) 0.019(3) Uani 0.5 1 d . . . . .
P2 P 0.000000 0.000000 1.000000 0.0152(14) Uani 1 8 d S T P . .
O20 O 0.1452(14) 0.4186(14) 0.9155(8) 0.089(7) Uiso 0.5 1 d . . . . .
H20A H 0.159286 0.389481 0.936523 0.134 Uiso 0.5 1 d R . . . .
H20B H 0.181316 0.450381 0.912813 0.134 Uiso 0.5 1 d R . . . .


_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
C1 H1 0.9300 . ?
C1 N1 1.336(11) . ?
C1 N2 1.340(11) . ?
C2 H2 0.9300 . ?
C2 N1 1.347(11) . ?
C2 N3 1.312(11) . ?
C3 H3 0.9300 . ?
C3 N7 1.347(11) . ?
C3 N8 1.319(12) . ?
C4 H4 0.9300 . ?
C4 N7 1.348(12) . ?
C4 N9 1.334(11) 15_456 ?
C5 H5 0.9300 . ?
C5 N4 1.296(12) . ?
C5 N6 1.371(15) . ?
C6 H6 0.9300 . ?
C6 N5 1.312(14) . ?
C6 N6 1.337(14) . ?
N1 Ni2 2.080(7) . ?
N2 N3 1.369(10) . ?
N2 Ni1 2.064(7) . ?
N3 Ni3 2.065(7) . ?
N4 N5 1.381(11) . ?
N4 Ni1 2.121(8) . ?
N5 Ni3 2.090(8) . ?
N6 H6A 0.8600 . ?
N7 Ni3 2.098(7) . ?
N8 N9 1.373(10) 15_456 ?
N8 Ni1 2.116(7) 3 ?
N9 Ni3 2.054(8) . ?
Ni2 O13 2.074(14) . ?
Ni2 O14 2.099(12) . ?
Ni3 O15 2.094(7) . ?
Ni3 O16 2.144(7) . ?
O13 H13A 1.1690 . ?
O13 H13B 1.1694 . ?
O14 H14A 1.1533 . ?
O14 H14B 1.1533 . ?
O15 H15A 0.8977 . ?
O15 H15B 0.8946 . ?
O17 H17A 0.8497 10_556 ?
O17 H17A 0.8497 . ?
O17 H17B 0.8497 . ?
O17 H17B 0.8498 10_556 ?
O18 O18 0.79(7) 10_556 ?
O18 H18A 0.8463 . ?
O18 H18B 0.8345 . ?
O19 H19A 0.8499 . ?
O19 H19B 0.8497 . ?
Mo1 O8 1.867(8) 10_556 ?
Mo1 O8 1.867(8) . ?
Mo1 O9 1.655(11) . ?
Mo1 O10 1.904(8) . ?
Mo1 O10 1.904(8) 10_556 ?
Mo1 O12 2.463(12) . ?
Mo1 O12 2.463(12) 10_556 ?
Mo3 O7 1.615(7) . ?
Mo3 O8 1.890(8) . ?
Mo3 O10 1.882(8) 11_556 ?
Mo3 O11 1.899(8) 4 ?
Mo3 O11 1.913(8) . ?
Mo3 O12 2.428(12) . ?
Mo3 O12 2.462(12) 4 ?
O12 O12 1.77(2) 10_556 ?
O12 O12 1.781(16) 3 ?
O12 O12 1.781(16) 4 ?
O12 P1 1.539(11) . ?
Mo2 O2 1.954(9) . ?
Mo2 O3 1.644(8) . ?
Mo2 O4 1.854(9) . ?
Mo2 O4 1.940(9) 4 ?
Mo2 O5 1.852(8) . ?
Mo2 O6 2.442(12) 3 ?
Mo2 O6 2.474(12) . ?
Mo4 O1 1.625(11) . ?
Mo4 O2 1.880(8) 10_557 ?
Mo4 O2 1.880(8) . ?
Mo4 O5 1.922(9) 4 ?
Mo4 O5 1.922(9) 11_557 ?
Mo4 O6 2.430(13) 10_557 ?
Mo4 O6 2.430(13) . ?
O6 O6 1.75(2) 10_557 ?
O6 O6 1.775(18) 3 ?
O6 O6 1.775(18) 4 ?
O6 P2 1.530(12) . ?
O20 H20A 0.8493 . ?
O20 H20B 0.8499 . ?

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
N1 C1 H1 123.3 . . ?
N1 C1 N2 113.3(8) . . ?
N2 C1 H1 123.3 . . ?
N1 C2 H2 123.3 . . ?
N3 C2 H2 123.3 . . ?
N3 C2 N1 113.4(8) . . ?
N7 C3 H3 123.1 . . ?
N8 C3 H3 123.1 . . ?
N8 C3 N7 113.9(8) . . ?
N7 C4 H4 123.5 . . ?
N9 C4 H4 123.5 15_456 . ?
N9 C4 N7 112.9(8) 15_456 . ?
N4 C5 H5 125.3 . . ?
N4 C5 N6 109.3(9) . . ?
N6 C5 H5 125.3 . . ?
N5 C6 H6 125.3 . . ?
N5 C6 N6 109.4(10) . . ?
N6 C6 H6 125.3 . . ?
C1 N1 C2 102.0(7) . . ?
C1 N1 Ni2 133.7(6) . . ?
C2 N1 Ni2 123.7(6) . . ?
C1 N2 N3 104.9(7) . . ?
C1 N2 Ni1 131.6(6) . . ?
N3 N2 Ni1 122.6(5) . . ?
C2 N3 N2 106.4(7) . . ?
C2 N3 Ni3 126.8(6) . . ?
N2 N3 Ni3 126.4(6) . . ?
C5 N4 N5 107.4(8) . . ?
C5 N4 Ni1 124.0(7) . . ?
N5 N4 Ni1 128.6(6) . . ?
C6 N5 N4 107.6(8) . . ?
C6 N5 Ni3 132.5(7) . . ?
N4 N5 Ni3 119.7(6) . . ?
C5 N6 H6A 126.9 . . ?
C6 N6 C5 106.2(9) . . ?
C6 N6 H6A 126.9 . . ?
C3 N7 C4 101.8(7) . . ?
C3 N7 Ni3 129.5(6) . . ?
C4 N7 Ni3 128.1(6) . . ?
C3 N8 N9 105.6(7) . 15_456 ?
C3 N8 Ni1 130.3(6) . 3 ?
N9 N8 Ni1 122.1(5) 15_456 3 ?
C4 N9 N8 105.8(7) 16_556 16_556 ?
C4 N9 Ni3 128.4(6) 16_556 . ?
N8 N9 Ni3 125.7(5) 16_556 . ?
N2 Ni1 N2 180.0(4) . 13_556 ?
N2 Ni1 N4 89.5(3) . 13_556 ?
N2 Ni1 N4 89.5(3) 13_556 . ?
N2 Ni1 N4 90.5(3) . . ?
N2 Ni1 N4 90.5(3) 13_556 13_556 ?
N2 Ni1 N8 89.0(3) . 16_556 ?
N2 Ni1 N8 91.0(3) . 4 ?
N2 Ni1 N8 89.0(3) 13_556 4 ?
N2 Ni1 N8 91.0(3) 13_556 16_556 ?
N4 Ni1 N4 180.0 13_556 . ?
N8 Ni1 N4 90.4(3) 16_556 . ?
N8 Ni1 N4 90.4(3) 4 13_556 ?
N8 Ni1 N4 89.6(3) 4 . ?
N8 Ni1 N4 89.6(3) 16_556 13_556 ?
N8 Ni1 N8 180.0(4) 16_556 4 ?
N1 Ni2 N1 89.902(19) . 3 ?
N1 Ni2 N1 89.902(19) 2 3 ?
N1 Ni2 N1 89.902(19) 2 4 ?
N1 Ni2 N1 175.3(4) 4 3 ?
N1 Ni2 N1 175.3(4) . 2 ?
N1 Ni2 N1 89.902(19) . 4 ?
N1 Ni2 O14 87.6(2) . . ?
N1 Ni2 O14 87.6(2) 4 . ?
N1 Ni2 O14 87.6(2) 2 . ?
N1 Ni2 O14 87.6(2) 3 . ?
O13 Ni2 N1 92.4(2) . 3 ?
O13 Ni2 N1 92.4(2) . 2 ?
O13 Ni2 N1 92.4(2) . . ?
O13 Ni2 N1 92.4(2) . 4 ?
O13 Ni2 O14 180.0 . . ?
N3 Ni3 N5 89.2(3) . . ?
N3 Ni3 N7 90.1(3) . . ?
N3 Ni3 O15 91.7(3) . . ?
N3 Ni3 O16 174.7(3) . . ?
N5 Ni3 N7 176.5(3) . . ?
N5 Ni3 O15 87.4(3) . . ?
N5 Ni3 O16 92.9(3) . . ?
N7 Ni3 O16 87.5(3) . . ?
N9 Ni3 N3 95.6(3) . . ?
N9 Ni3 N5 88.3(3) . . ?
N9 Ni3 N7 95.2(3) . . ?
N9 Ni3 O15 171.5(3) . . ?
N9 Ni3 O16 89.4(3) . . ?
O15 Ni3 N7 89.2(3) . . ?
O15 Ni3 O16 83.5(3) . . ?
Ni2 O13 H13A 122.5 . . ?
Ni2 O13 H13B 122.5 . . ?
H13A O13 H13B 90.0 . . ?
Ni2 O14 H14A 122.6 . . ?
Ni2 O14 H14B 122.6 . . ?
H14A O14 H14B 89.9 . . ?
Ni3 O15 H15A 112.3 . . ?
Ni3 O15 H15B 111.6 . . ?
H15A O15 H15B 101.9 . . ?
H17A O17 H17A 72.4 . 10_556 ?
H17A O17 H17B 104.5 10_556 10_556 ?
H17A O17 H17B 104.5 . . ?
H17A O17 H17B 90.9 . 10_556 ?
H17B O17 H17A 90.9 . 10_556 ?
H17B O17 H17B 23.0 . 10_556 ?
O18 O18 H18A 117.2 10_556 . ?
O18 O18 H18B 80.7 10_556 . ?
H18A O18 H18B 110.9 . . ?
H19A O19 H19B 104.5 . . ?
O8 Mo1 O8 87.8(6) . 10_556 ?
O8 Mo1 O10 88.3(4) 10_556 . ?
O8 Mo1 O10 156.5(5) 10_556 10_556 ?
O8 Mo1 O10 156.5(5) . . ?
O8 Mo1 O10 88.3(4) . 10_556 ?
O8 Mo1 O12 93.4(5) . 10_556 ?
O8 Mo1 O12 63.9(4) . . ?
O8 Mo1 O12 93.4(5) 10_556 . ?
O8 Mo1 O12 63.9(4) 10_556 10_556 ?
O9 Mo1 O8 102.4(5) . 10_556 ?
O9 Mo1 O8 102.4(5) . . ?
O9 Mo1 O10 101.1(4) . 10_556 ?
O9 Mo1 O10 101.1(4) . . ?
O9 Mo1 O12 158.9(3) . . ?
O9 Mo1 O12 158.9(3) . 10_556 ?
O10 Mo1 O10 86.1(6) . 10_556 ?
O10 Mo1 O12 64.2(4) . 10_556 ?
O10 Mo1 O12 93.2(4) 10_556 10_556 ?
O10 Mo1 O12 93.2(4) . . ?
O10 Mo1 O12 64.2(4) 10_556 . ?
O12 Mo1 O12 42.2(5) 10_556 . ?
O7 Mo3 O8 101.5(5) . . ?
O7 Mo3 O10 101.9(5) . 11_556 ?
O7 Mo3 O11 101.2(5) . 4 ?
O7 Mo3 O11 100.9(5) . . ?
O7 Mo3 O12 158.6(4) . . ?
O7 Mo3 O12 158.7(4) . 4 ?
O8 Mo3 O11 157.3(5) . 4 ?
O8 Mo3 O11 87.9(3) . . ?
O8 Mo3 O12 94.8(5) . 4 ?
O8 Mo3 O12 64.5(4) . . ?
O10 Mo3 O8 88.4(4) 11_556 . ?
O10 Mo3 O11 157.2(5) 11_556 . ?
O10 Mo3 O11 87.9(3) 11_556 4 ?
O10 Mo3 O12 94.0(4) 11_556 . ?
O10 Mo3 O12 64.5(4) 11_556 4 ?
O11 Mo3 O11 86.8(5) 4 . ?
O11 Mo3 O12 64.2(4) . . ?
O11 Mo3 O12 93.5(4) 4 . ?
O11 Mo3 O12 93.4(4) . 4 ?
O11 Mo3 O12 63.6(4) 4 4 ?
O12 Mo3 O12 42.7(5) . 4 ?
Mo1 O8 Mo3 139.1(6) . . ?
Mo3 O10 Mo1 138.7(5) 12_556 . ?
Mo3 O11 Mo3 138.1(6) 3 . ?
Mo3 O12 Mo1 92.1(4) . . ?
Mo3 O12 Mo1 92.0(4) 3 . ?
Mo3 O12 Mo3 93.4(4) . 3 ?
O12 O12 Mo1 132.2(8) 4 . ?
O12 O12 Mo1 68.9(3) 10_556 . ?
O12 O12 Mo1 130.3(8) 3 . ?
O12 O12 Mo3 69.7(6) 4 . ?
O12 O12 Mo3 131.0(3) 10_556 . ?
O12 O12 Mo3 132.1(3) 3 . ?
O12 O12 Mo3 67.6(6) 3 3 ?
O12 O12 Mo3 130.3(3) 10_556 3 ?
O12 O12 Mo3 131.3(3) 4 3 ?
O12 O12 O12 90.001(3) 10_556 3 ?
O12 O12 O12 90.001(1) 10_556 4 ?
O12 O12 O12 90.003(2) 4 3 ?
P1 O12 Mo1 123.8(6) . . ?
P1 O12 Mo3 124.4(6) . . ?
P1 O12 Mo3 122.3(6) . 3 ?
P1 O12 O12 54.7(2) . 4 ?
P1 O12 O12 54.9(4) . 10_556 ?
P1 O12 O12 54.7(2) . 3 ?
O12 P1 O12 180.0(7) 2 10_556 ?
O12 P1 O12 109.3(4) 9_556 3 ?
O12 P1 O12 109.3(4) 10_556 3 ?
O12 P1 O12 109.3(4) 9_556 4 ?
O12 P1 O12 70.3(9) 9_556 2 ?
O12 P1 O12 109.7(9) 4 3 ?
O12 P1 O12 109.3(4) . 12_556 ?
O12 P1 O12 70.7(4) 9_556 11_556 ?
O12 P1 O12 70.3(9) 4 11_556 ?
O12 P1 O12 70.3(9) . 10_556 ?
O12 P1 O12 70.7(4) 10_556 11_556 ?
O12 P1 O12 109.3(4) 4 10_556 ?
O12 P1 O12 70.7(4) 9_556 12_556 ?
O12 P1 O12 70.7(4) . 3 ?
O12 P1 O12 70.7(4) . 4 ?
O12 P1 O12 70.3(9) 12_556 3 ?
O12 P1 O12 180.0(7) 12_556 4 ?
O12 P1 O12 70.7(4) 2 3 ?
O12 P1 O12 109.7(9) . 2 ?
O12 P1 O12 109.3(4) . 11_556 ?
O12 P1 O12 109.3(4) 12_556 2 ?
O12 P1 O12 109.7(9) 12_556 11_556 ?
O12 P1 O12 70.7(4) 4 2 ?
O12 P1 O12 109.3(4) 2 11_556 ?
O12 P1 O12 70.7(4) 12_556 10_556 ?
O12 P1 O12 180.0(7) 3 11_556 ?
O12 P1 O12 180.0 . 9_556 ?
O12 P1 O12 109.7(9) 9_556 10_556 ?
O2 Mo2 O6 95.3(4) . 3 ?
O2 Mo2 O6 64.4(4) . . ?
O3 Mo2 O2 98.7(5) . . ?
O3 Mo2 O4 99.6(5) . 4 ?
O3 Mo2 O4 102.3(5) . . ?
O3 Mo2 O5 102.6(5) . . ?
O3 Mo2 O6 161.6(4) . 3 ?
O3 Mo2 O6 156.1(4) . . ?
O4 Mo2 O2 158.5(5) . . ?
O4 Mo2 O2 84.7(3) 4 . ?
O4 Mo2 O4 87.4(6) . 4 ?
O4 Mo2 O6 93.5(5) 4 3 ?
O4 Mo2 O6 94.2(5) . . ?
O4 Mo2 O6 65.3(5) . 3 ?
O4 Mo2 O6 63.6(4) 4 . ?
O5 Mo2 O2 88.1(4) . . ?
O5 Mo2 O4 91.6(4) . . ?
O5 Mo2 O4 157.5(5) . 4 ?
O5 Mo2 O6 94.1(5) . . ?
O5 Mo2 O6 65.9(4) . 3 ?
O6 Mo2 O6 42.3(5) 3 . ?
O1 Mo4 O2 99.9(5) . 10_557 ?
O1 Mo4 O2 99.9(5) . . ?
O1 Mo4 O5 99.7(5) . 11_557 ?
O1 Mo4 O5 99.7(5) . 4 ?
O1 Mo4 O6 158.8(3) . 10_557 ?
O1 Mo4 O6 158.8(3) . . ?
O2 Mo4 O2 91.6(5) 10_557 . ?
O2 Mo4 O5 160.1(5) . 11_557 ?
O2 Mo4 O5 88.5(4) . 4 ?
O2 Mo4 O5 88.5(4) 10_557 11_557 ?
O2 Mo4 O5 160.1(5) 10_557 4 ?
O2 Mo4 O6 96.5(5) 10_557 . ?
O2 Mo4 O6 66.3(4) 10_557 10_557 ?
O2 Mo4 O6 66.3(4) . . ?
O2 Mo4 O6 96.5(5) . 10_557 ?
O5 Mo4 O5 84.8(6) 4 11_557 ?
O5 Mo4 O6 93.9(5) 4 10_557 ?
O5 Mo4 O6 65.3(4) 11_557 10_557 ?
O5 Mo4 O6 93.9(5) 11_557 . ?
O5 Mo4 O6 65.3(4) 4 . ?
O6 Mo4 O6 42.2(6) 10_557 . ?
Mo4 O2 Mo2 136.3(6) . . ?
Mo2 O4 Mo2 138.3(6) . 3 ?
Mo2 O5 Mo4 135.8(6) . 3 ?
Mo2 O6 Mo2 92.3(4) 4 . ?
Mo4 O6 Mo2 93.0(4) . . ?
Mo4 O6 Mo2 91.7(4) . 4 ?
O6 O6 Mo2 67.9(6) 3 . ?
O6 O6 Mo2 130.9(3) 4 . ?
O6 O6 Mo2 131.6(3) 10_557 4 ?
O6 O6 Mo2 131.0(3) 10_557 . ?
O6 O6 Mo2 131.5(3) 3 4 ?
O6 O6 Mo2 69.8(6) 4 4 ?
O6 O6 Mo4 131.3(8) 3 . ?
O6 O6 Mo4 68.9(3) 10_557 . ?
O6 O6 Mo4 131.3(8) 4 . ?
O6 O6 O6 89.996(6) 10_557 4 ?
O6 O6 O6 89.994(5) 10_557 3 ?
O6 O6 O6 89.998(7) 4 3 ?
P2 O6 Mo2 122.5(7) . . ?
P2 O6 Mo2 124.3(7) . 4 ?
P2 O6 Mo4 124.0(6) . . ?
P2 O6 O6 54.6(2) . 4 ?
P2 O6 O6 54.6(2) . 3 ?
P2 O6 O6 55.1(4) . 10_557 ?
O6 P2 O6 109.1(4) 10_557 3 ?
O6 P2 O6 69.8(9) 4 11_557 ?
O6 P2 O6 110.2(9) 2 . ?
O6 P2 O6 69.8(9) 12_557 3 ?
O6 P2 O6 180.0(7) 3 11_557 ?
O6 P2 O6 109.1(4) 9_557 3 ?
O6 P2 O6 70.9(4) 4 . ?
O6 P2 O6 109.1(4) 2 11_557 ?
O6 P2 O6 180.0 10_557 2 ?
O6 P2 O6 70.9(4) 2 3 ?
O6 P2 O6 70.9(4) 3 . ?
O6 P2 O6 110.2(9) 4 3 ?
O6 P2 O6 109.1(4) 2 12_557 ?
O6 P2 O6 70.9(4) 10_557 11_557 ?
O6 P2 O6 109.1(4) 10_557 4 ?
O6 P2 O6 110.2(9) 12_557 11_557 ?
O6 P2 O6 70.9(4) 2 4 ?
O6 P2 O6 70.9(4) 9_557 11_557 ?
O6 P2 O6 180.0(7) 12_557 4 ?
O6 P2 O6 69.8(9) 10_557 . ?
O6 P2 O6 110.2(9) 10_557 9_557 ?
O6 P2 O6 109.1(4) 12_557 . ?
O6 P2 O6 69.8(9) 2 9_557 ?
O6 P2 O6 180.0 9_557 . ?
O6 P2 O6 109.1(4) 11_557 . ?
O6 P2 O6 70.9(4) 10_557 12_557 ?
O6 P2 O6 109.1(4) 4 9_557 ?
O6 P2 O6 70.9(4) 12_557 9_557 ?
H20A O20 H20B 104.4 . . ?

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
C1 N2 N3 C2 -0.8(10) . . . . ?
C1 N2 N3 Ni3 172.5(6) . . . . ?
C5 N4 N5 C6 1.5(12) . . . . ?
C5 N4 N5 Ni3 177.7(7) . . . . ?
N1 C1 N2 N3 0.9(11) . . . . ?
N1 C1 N2 Ni1 -168.0(6) . . . . ?
N1 C2 N3 N2 0.6(11) . . . . ?
N1 C2 N3 Ni3 -172.7(6) . . . . ?
N2 C1 N1 C2 -0.5(11) . . . . ?
N2 C1 N1 Ni2 170.2(6) . . . . ?
N3 C2 N1 C1 -0.1(11) . . . . ?
N3 C2 N1 Ni2 -172.0(6) . . . . ?
N4 C5 N6 C6 1.3(14) . . . . ?
N5 C6 N6 C5 -0.3(15) . . . . ?
N6 C5 N4 N5 -1.7(12) . . . . ?
N6 C5 N4 Ni1 179.3(7) . . . . ?
N6 C6 N5 N4 -0.7(13) . . . . ?
N6 C6 N5 Ni3 -176.3(8) . . . . ?
N7 C3 N8 N9 0.7(10) . . . 15_456 ?
N7 C3 N8 Ni1 -162.8(6) . . . 3 ?
N8 C3 N7 C4 0.3(10) . . . . ?
N8 C3 N7 Ni3 171.6(6) . . . . ?
N9 C4 N7 C3 -1.2(10) 15_456 . . . ?
N9 C4 N7 Ni3 -172.7(6) 15_456 . . . ?
Ni1 N2 N3 C2 169.3(6) . . . . ?
Ni1 N2 N3 Ni3 -17.4(10) . . . . ?
Ni1 N4 N5 C6 -179.6(8) . . . . ?
Ni1 N4 N5 Ni3 -3.3(10) . . . . ?
Mo1 O12 P1 O12 -118.7(10) . . . 3 ?
Mo1 O12 P1 O12 -178.8(10) . . . 2 ?
Mo1 O12 P1 O12 1.2(10) . . . 10_556 ?
Mo1 O12 P1 O12 121.1(10) . . . 4 ?
Mo1 O12 P1 O12 -58.9(10) . . . 12_556 ?
Mo1 O12 P1 O12 61.3(10) . . . 11_556 ?
Mo3 O12 P1 O12 -60.6(5) 3 . . 2 ?
Mo3 O12 P1 O12 -59.3(3) . . . 11_556 ?
Mo3 O12 P1 O12 -0.5(8) 3 . . 3 ?
Mo3 O12 P1 O12 179.5(8) 3 . . 11_556 ?
Mo3 O12 P1 O12 120.7(3) . . . 3 ?
Mo3 O12 P1 O12 -119.4(5) . . . 10_556 ?
Mo3 O12 P1 O12 -179.5(8) . . . 12_556 ?
Mo3 O12 P1 O12 119.4(5) 3 . . 10_556 ?
Mo3 O12 P1 O12 60.6(5) . . . 2 ?
Mo3 O12 P1 O12 -120.7(3) 3 . . 4 ?
Mo3 O12 P1 O12 59.3(3) 3 . . 12_556 ?
Mo3 O12 P1 O12 0.5(8) . . . 4 ?
O7 Mo3 O8 Mo1 -155.2(9) . . . . ?
O8 Mo1 O8 Mo3 -102.6(7) 10_556 . . . ?
O9 Mo1 O8 Mo3 155.3(8) . . . . ?
O10 Mo1 O8 Mo3 54.3(9) 10_556 . . . ?
O10 Mo1 O8 Mo3 -21.9(16) . . . . ?
O10 Mo3 O8 Mo1 103.0(9) 11_556 . . . ?
O11 Mo3 O8 Mo1 22.1(16) 4 . . . ?
O11 Mo3 O8 Mo1 -54.5(9) . . . . ?
O12 Mo1 O8 Mo3 -7.7(8) . . . . ?
O12 Mo1 O8 Mo3 -38.8(9) 10_556 . . . ?
O12 Mo3 O8 Mo1 7.8(8) . . . . ?
O12 Mo3 O8 Mo1 38.7(9) 4 . . . ?
O12 O12 P1 O12 119.9(3) 3 . . 10_556 ?
O12 O12 P1 O12 180.000(3) 4 . . 12_556 ?
O12 O12 P1 O12 -119.9(3) 4 . . 10_556 ?
O12 O12 P1 O12 60.1(3) 4 . . 2 ?
O12 O12 P1 O12 -59.8(5) 4 . . 11_556 ?
O12 O12 P1 O12 -60.1(3) 3 . . 2 ?
O12 O12 P1 O12 -60.1(3) 10_556 . . 12_556 ?
O12 O12 P1 O12 -120.2(5) 3 . . 4 ?
O12 O12 P1 O12 60.1(3) 10_556 . . 11_556 ?
O12 O12 P1 O12 -119.9(3) 10_556 . . 3 ?
O12 O12 P1 O12 180.000(1) 3 . . 11_556 ?
O12 O12 P1 O12 120.2(5) 4 . . 3 ?
O12 O12 P1 O12 180.000(2) 10_556 . . 2 ?
O12 O12 P1 O12 119.9(3) 10_556 . . 4 ?
O12 O12 P1 O12 59.8(5) 3 . . 12_556 ?
Mo2 O6 P2 O6 60.0(3) 4 . . 11_557 ?
Mo2 O6 P2 O6 120.0(3) . . . 4 ?
Mo2 O6 P2 O6 -60.0(3) . . . 12_557 ?
Mo2 O6 P2 O6 120.3(6) 4 . . 10_557 ?
Mo2 O6 P2 O6 -0.5(8) . . . 3 ?
Mo2 O6 P2 O6 -120.2(5) . . . 10_557 ?
Mo2 O6 P2 O6 0.5(8) 4 . . 4 ?
Mo2 O6 P2 O6 -59.7(6) 4 . . 2 ?
Mo2 O6 P2 O6 -120.0(3) 4 . . 3 ?
Mo2 O6 P2 O6 59.8(5) . . . 2 ?
Mo2 O6 P2 O6 -179.5(8) 4 . . 12_557 ?
Mo2 O6 P2 O6 179.5(8) . . . 11_557 ?
Mo4 O6 P2 O6 0.0(10) . . . 10_557 ?
Mo4 O6 P2 O6 119.8(10) . . . 3 ?
Mo4 O6 P2 O6 -119.8(10) . . . 4 ?
Mo4 O6 P2 O6 -60.2(10) . . . 11_557 ?
Mo4 O6 P2 O6 60.2(10) . . . 12_557 ?
Mo4 O6 P2 O6 180.0(10) . . . 2 ?
O1 Mo4 O2 Mo2 161.2(7) . . . . ?
O2 Mo2 O4 Mo2 34.9(16) . . . 3 ?
O2 Mo2 O5 Mo4 -108.5(9) . . . 3 ?
O2 Mo4 O2 Mo2 -98.4(6) 10_557 . . . ?
O3 Mo2 O4 Mo2 -157.4(9) . . . 3 ?
O3 Mo2 O5 Mo4 153.0(9) . . . 3 ?
O4 Mo2 O4 Mo2 103.3(7) 4 . . 3 ?
O4 Mo2 O5 Mo4 -37.2(16) 4 . . 3 ?
O4 Mo2 O5 Mo4 50.0(10) . . . 3 ?
O5 Mo2 O4 Mo2 -54.2(10) . . . 3 ?
O5 Mo4 O2 Mo2 -8.5(16) 11_557 . . . ?
O5 Mo4 O2 Mo2 61.6(8) 4 . . . ?
O6 Mo2 O4 Mo2 40.0(9) . . . 3 ?
O6 Mo2 O4 Mo2 8.3(8) 3 . . 3 ?
O6 Mo2 O5 Mo4 -11.9(8) 3 . . 3 ?
O6 Mo2 O5 Mo4 -44.4(9) . . . 3 ?
O6 Mo4 O2 Mo2 -32.2(8) 10_557 . . . ?
O6 Mo4 O2 Mo2 -2.0(6) . . . . ?
O6 O6 P2 O6 120.4(6) 3 . . 4 ?
O6 O6 P2 O6 60.2(3) 3 . . 2 ?
O6 O6 P2 O6 -119.8(3) 3 . . 10_557 ?
O6 O6 P2 O6 180.000(1) 10_557 . . 2 ?
O6 O6 P2 O6 -120.4(6) 4 . . 3 ?
O6 O6 P2 O6 -59.6(6) 3 . . 12_557 ?
O6 O6 P2 O6 -60.2(3) 10_557 . . 11_557 ?
O6 O6 P2 O6 -60.2(3) 4 . . 2 ?
O6 O6 P2 O6 60.2(3) 10_557 . . 12_557 ?
O6 O6 P2 O6 59.6(6) 4 . . 11_557 ?
O6 O6 P2 O6 180.000(5) 3 . . 11_557 ?
O6 O6 P2 O6 119.8(3) 10_557 . . 3 ?
O6 O6 P2 O6 -119.8(3) 10_557 . . 4 ?
O6 O6 P2 O6 180.000(5) 4 . . 12_557 ?
O6 O6 P2 O6 119.8(3) 4 . . 10_557 ?


_olex2_submission_special_instructions 'No special instructions were received'
