# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_exter213
_audit_block_doi                 10.5517/ccdc.csd.cc2k8fdp
_database_code_depnum_ccdc_archive 'CCDC 2361592'
loop_
_audit_author_name
_audit_author_address
'Dr. Ritambhara Jangir'
;Sardar Vallabhbhai National Institute of Technology Surat
India
;
_audit_update_record             
;
2024-09-03 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 Cu Mo8 N4 O30, 2(C3 H8 N O)'
_chemical_formula_sum            'C18 H44 Cu Mo8 N6 O32'
_chemical_formula_weight         1687.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H20 Cu Mo8 O26 N8'
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'
Cu Cu 0.3201 1.2651 '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'
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                   11.6217(2)
_cell_length_b                   11.7346(2)
_cell_length_c                   11.9051(2)
_cell_angle_alpha                112.753(2)
_cell_angle_beta                 104.637(2)
_cell_angle_gamma                107.424(2)
_cell_volume                     1297.20(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16437
_cell_measurement_temperature    296.68(10)
_cell_measurement_theta_max      26.8070
_cell_measurement_theta_min      2.0280
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             815
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22841
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.68(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  41.00   0.50    2.00    --   16.22 -30.00 -30.00   92
  2  ω      9.00  74.00   0.50    2.00    --   16.22 -15.00  30.00  130
  3  ω     10.00  60.00   0.50    2.00    --   16.22-125.00 -30.00  100
  4  ω    -28.00   6.00   0.50    2.00    --   16.22 -15.00  30.00   68
  5  ω    -37.00  20.00   0.50    2.00    --  -14.97 -94.00  60.00  114
  6  ω    -49.00 -23.00   0.50    2.00    --   16.22 -30.00   0.00   52
  7  ω    -51.00  42.00   0.50    2.00    --   16.22 -61.00   0.00  186
  8  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00 -60.00  118
  9  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00-120.00  118
 10  ω     11.00  71.00   0.50    2.00    --   16.22-125.00-150.00  120
 11  ω    -41.00  59.00   0.50    2.00    --  -14.97  30.00 -90.00  200
 12  ω    -10.00  85.00   0.50    2.00    --   16.22  61.00-120.00  190
 13  ω    -39.00  55.00   0.50    2.00    --  -14.97  45.00 -60.00  188
 14  ω    -60.00  49.00   0.50    2.00    --   16.22 -83.00 -18.00  218
 15  ω    -55.00 -26.00   0.50    2.00    --   16.22 -30.00 -30.00   58
 16  ω    -91.00  18.00   0.50    2.00    --  -14.97 -83.00 -18.00  218
 17  ω    -59.00 -33.00   0.50    2.00    --   16.22 -15.00  30.00   52
 18  ω    -89.00  10.00   0.50    2.00    --  -14.97 -30.00  60.00  198
 19  ω    -48.00  61.00   0.50    2.00    --  -14.97  83.00 103.00  218
 20  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00 -90.00  118
 21  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00-150.00  118
 22  ω     14.00  61.00   0.50    2.00    --   16.22  83.00 103.00   94
 23  ω    -69.00 -56.50   0.50    2.00    --  -14.97 125.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461773000
_diffrn_orient_matrix_UB_12      0.0679558000
_diffrn_orient_matrix_UB_13      0.0221210000
_diffrn_orient_matrix_UB_21      0.0413191000
_diffrn_orient_matrix_UB_22      -0.0262310000
_diffrn_orient_matrix_UB_23      -0.0249014000
_diffrn_orient_matrix_UB_31      -0.0335052000
_diffrn_orient_matrix_UB_32      -0.0071927000
_diffrn_orient_matrix_UB_33      -0.0628694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4268
_reflns_number_total             4645
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.078(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.034
_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)+(0.0759P)²+5.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C2(H2A,
 H2B,H2C), C8(H8A,H8B,H8C)
3.c Idealised tetrahedral OH refined as rotating group:
 O17(H17)
;
_atom_sites_solution_hydrogens   geom
_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
Mo2 Mo 0.33398(4) 0.37175(5) 0.39520(4) 0.01885(18) Uani 1 1 d . U . . .
Mo4 Mo 0.68443(5) 0.37436(5) 0.67153(5) 0.02159(18) Uani 1 1 d . U . . .
Mo3 Mo 0.44750(5) 0.45687(5) 0.70756(5) 0.02148(18) Uani 1 1 d . U . . .
Mo1 Mo 0.56796(5) 0.28853(5) 0.35847(5) 0.02253(18) Uani 1 1 d . U . . .
Cu1 Cu 1.000000 0.500000 1.000000 0.0238(3) Uani 1 2 d S TU P . .
O15 O 1.0893(4) 0.3869(4) 0.9412(4) 0.0301(9) Uani 1 1 d . U . . .
O14 O 1.1203(4) 0.6442(4) 0.9823(5) 0.0323(10) Uani 1 1 d . U . . .
O4 O 0.3319(4) 0.4753(4) 0.5662(4) 0.0210(8) Uani 1 1 d . U . . .
O3 O 0.4316(4) 0.3395(4) 0.2834(4) 0.0217(8) Uani 1 1 d . U . . .
O5 O 0.6170(4) 0.4681(4) 0.7891(4) 0.0267(9) Uani 1 1 d . U . . .
O9 O 0.2273(4) 0.4097(4) 0.3002(4) 0.0247(8) Uani 1 1 d . U . . .
O2 O 0.7139(4) 0.3398(4) 0.5129(4) 0.0246(8) Uani 1 1 d . U . . .
O11 O 0.4241(5) 0.5479(5) 0.8426(4) 0.0346(10) Uani 1 1 d . U . . .
O1 O 0.5177(4) 0.4033(4) 0.5332(4) 0.0210(8) Uani 1 1 d . U . . .
N2 N 1.1676(5) 0.2347(5) 0.9480(5) 0.0333(11) Uani 1 1 d . U . . .
O6 O 0.8334(4) 0.4089(5) 0.7817(4) 0.0323(10) Uani 1 1 d . U . . .
N1 N 1.3239(5) 0.7911(5) 1.0311(5) 0.0284(10) Uani 1 1 d . U . . .
O12 O 0.3468(4) 0.2893(4) 0.6493(5) 0.0324(10) Uani 1 1 d . U . . .
O13 O 0.5824(5) 0.2104(4) 0.6229(5) 0.0347(10) Uani 1 1 d . U . . .
O10 O 0.2426(4) 0.2082(4) 0.3534(5) 0.0329(10) Uani 1 1 d . U . . .
O7 O 0.6319(5) 0.2586(5) 0.2425(5) 0.0387(11) Uani 1 1 d . U . . .
N3 N 0.0156(6) 0.2723(7) 0.4969(7) 0.0459(14) Uani 1 1 d . U . . .
O8 O 0.4648(5) 0.1311(4) 0.3234(5) 0.0358(10) Uani 1 1 d . U . . .
C1 C 1.2410(6) 0.6794(6) 1.0194(6) 0.0272(12) Uani 1 1 d . U . . .
H1 H 1.274100 0.623598 1.040009 0.033 Uiso 1 1 calc R . . . .
C3 C 1.2784(7) 0.8809(7) 0.9956(7) 0.0395(15) Uani 1 1 d . U . . .
H3A H 1.314192 0.898397 0.936386 0.059 Uiso 1 1 calc GR . . . .
H3B H 1.307972 0.966593 1.075472 0.059 Uiso 1 1 calc GR . . . .
H3C H 1.183152 0.836712 0.951646 0.059 Uiso 1 1 calc GR . . . .
C4 C 1.0969(6) 0.3015(6) 0.9768(6) 0.0299(13) Uani 1 1 d . U . . .
H4 H 1.050268 0.284301 1.026038 0.036 Uiso 1 1 calc R . . . .
O17 O -0.0030(10) 0.0575(8) 0.3856(10) 0.107(3) Uani 1 1 d . U . . .
H17 H 0.023799 0.005590 0.400874 0.160 Uiso 1 1 calc GR . . . .
C6 C 1.1689(9) 0.1323(8) 0.9888(8) 0.056(2) Uani 1 1 d . U . . .
H6A H 1.108437 0.121240 1.030076 0.084 Uiso 1 1 calc GR . . . .
H6B H 1.256968 0.162808 1.051739 0.084 Uiso 1 1 calc GR . . . .
H6C H 1.142300 0.045566 0.911466 0.084 Uiso 1 1 calc GR . . . .
C9 C 0.0327(9) 0.1619(10) 0.4914(12) 0.065(2) Uani 1 1 d . U . . .
H9 H 0.073235 0.165124 0.571381 0.078 Uiso 1 1 calc R . . . .
C5 C 1.2493(9) 0.2625(10) 0.8797(9) 0.061(2) Uani 1 1 d . U . . .
H5A H 1.226188 0.178051 0.801470 0.092 Uiso 1 1 calc GR . . . .
H5B H 1.341045 0.301335 0.938738 0.092 Uiso 1 1 calc GR . . . .
H5C H 1.234956 0.326549 0.853409 0.092 Uiso 1 1 calc GR . . . .
C7 C 0.0589(9) 0.3919(9) 0.6254(10) 0.065(2) Uani 1 1 d . U . . .
H7A H 0.113522 0.384544 0.695109 0.097 Uiso 1 1 calc GR . . . .
H7B H -0.017228 0.396906 0.640605 0.097 Uiso 1 1 calc GR . . . .
H7C H 0.109040 0.473804 0.625887 0.097 Uiso 1 1 calc GR . . . .
C2 C 1.4663(7) 0.8321(8) 1.0788(8) 0.0430(16) Uani 1 1 d . U . . .
H2A H 1.485476 0.768905 1.103655 0.064 Uiso 1 1 calc GR . . . .
H2B H 1.513625 0.923552 1.155407 0.064 Uiso 1 1 calc GR . . . .
H2C H 1.493569 0.830788 1.008827 0.064 Uiso 1 1 calc GR . . . .
C8 C -0.0478(12) 0.2742(14) 0.3784(12) 0.086(3) Uani 1 1 d . U . . .
H8A H -0.095785 0.181607 0.303617 0.129 Uiso 1 1 calc GR . . . .
H8B H 0.018147 0.328669 0.361382 0.129 Uiso 1 1 calc GR . . . .
H8C H -0.108253 0.313499 0.390466 0.129 Uiso 1 1 calc GR . . . .


_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
Mo2 O4 1.936(4) . ?
Mo2 O3 1.957(4) . ?
Mo2 O9 1.740(4) . ?
Mo2 O1 2.336(4) 2_666 ?
Mo2 O1 2.163(4) . ?
Mo2 O10 1.683(4) . ?
Mo4 O5 1.913(4) . ?
Mo4 O9 2.280(4) 2_666 ?
Mo4 O2 1.915(4) . ?
Mo4 O1 2.408(4) . ?
Mo4 O6 1.703(4) . ?
Mo4 O13 1.694(4) . ?
Mo3 O4 1.999(4) . ?
Mo3 O3 2.326(4) 2_666 ?
Mo3 O5 1.903(4) . ?
Mo3 O11 1.693(4) . ?
Mo3 O1 2.351(4) . ?
Mo3 O12 1.695(4) . ?
Mo1 O4 2.336(4) 2_666 ?
Mo1 O3 1.983(4) . ?
Mo1 O2 1.891(4) . ?
Mo1 O1 2.323(4) . ?
Mo1 O7 1.697(4) . ?
Mo1 O8 1.688(5) . ?
Cu1 O15 1.949(4) 2_767 ?
Cu1 O15 1.949(4) . ?
Cu1 O14 1.967(4) 2_767 ?
Cu1 O14 1.967(4) . ?
Cu1 O6 2.391(4) . ?
Cu1 O6 2.391(4) 2_767 ?
O15 C4 1.246(7) . ?
O14 C1 1.238(7) . ?
N2 C4 1.315(8) . ?
N2 C6 1.463(9) . ?
N2 C5 1.441(10) . ?
N1 C1 1.304(8) . ?
N1 C3 1.461(8) . ?
N1 C2 1.460(8) . ?
N3 C9 1.348(11) . ?
N3 C7 1.446(11) . ?
N3 C8 1.429(12) . ?
O17 C9 1.223(12) . ?

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
O4 Mo2 O3 149.91(16) . . ?
O4 Mo2 O1 78.76(15) . . ?
O4 Mo2 O1 78.08(15) . 2_666 ?
O3 Mo2 O1 78.16(15) . 2_666 ?
O3 Mo2 O1 77.85(15) . . ?
O9 Mo2 O4 97.96(18) . . ?
O9 Mo2 O3 96.58(18) . . ?
O9 Mo2 O1 81.64(16) . 2_666 ?
O9 Mo2 O1 157.80(17) . . ?
O1 Mo2 O1 76.19(16) . 2_666 ?
O10 Mo2 O4 101.7(2) . . ?
O10 Mo2 O3 99.8(2) . . ?
O10 Mo2 O9 105.0(2) . . ?
O10 Mo2 O1 97.13(19) . . ?
O10 Mo2 O1 173.27(18) . 2_666 ?
O5 Mo4 O9 78.10(17) . 2_666 ?
O5 Mo4 O2 146.03(17) . . ?
O5 Mo4 O1 75.18(15) . . ?
O9 Mo4 O1 70.35(13) 2_666 . ?
O2 Mo4 O9 77.89(16) . 2_666 ?
O2 Mo4 O1 74.31(15) . . ?
O6 Mo4 O5 102.02(19) . . ?
O6 Mo4 O9 90.26(18) . 2_666 ?
O6 Mo4 O2 101.76(19) . . ?
O6 Mo4 O1 160.60(19) . . ?
O13 Mo4 O5 98.3(2) . . ?
O13 Mo4 O9 164.93(19) . 2_666 ?
O13 Mo4 O2 98.7(2) . . ?
O13 Mo4 O1 94.58(19) . . ?
O13 Mo4 O6 104.8(2) . . ?
O4 Mo3 O3 71.20(14) . 2_666 ?
O4 Mo3 O1 73.12(14) . . ?
O3 Mo3 O1 71.20(13) 2_666 . ?
O5 Mo3 O4 146.01(16) . . ?
O5 Mo3 O3 84.54(16) . 2_666 ?
O5 Mo3 O1 76.77(15) . . ?
O11 Mo3 O4 101.47(19) . . ?
O11 Mo3 O3 90.07(19) . 2_666 ?
O11 Mo3 O5 102.0(2) . . ?
O11 Mo3 O1 161.26(19) . . ?
O11 Mo3 O12 105.1(2) . . ?
O12 Mo3 O4 96.01(19) . . ?
O12 Mo3 O3 162.09(18) . 2_666 ?
O12 Mo3 O5 101.2(2) . . ?
O12 Mo3 O1 93.41(19) . . ?
O3 Mo1 O4 71.22(14) . 2_666 ?
O3 Mo1 O1 73.59(15) . . ?
O2 Mo1 O4 82.61(15) . 2_666 ?
O2 Mo1 O3 145.42(16) . . ?
O2 Mo1 O1 76.81(15) . . ?
O1 Mo1 O4 71.08(13) . 2_666 ?
O7 Mo1 O4 90.0(2) . 2_666 ?
O7 Mo1 O3 101.0(2) . . ?
O7 Mo1 O2 101.3(2) . . ?
O7 Mo1 O1 161.1(2) . . ?
O8 Mo1 O4 162.84(19) . 2_666 ?
O8 Mo1 O3 98.1(2) . . ?
O8 Mo1 O2 101.0(2) . . ?
O8 Mo1 O1 93.26(19) . . ?
O8 Mo1 O7 105.5(2) . . ?
O15 Cu1 O15 180.0 2_767 . ?
O15 Cu1 O14 89.47(18) . . ?
O15 Cu1 O14 90.53(18) . 2_767 ?
O15 Cu1 O14 89.47(18) 2_767 2_767 ?
O15 Cu1 O14 90.53(18) 2_767 . ?
O15 Cu1 O6 83.93(16) 2_767 . ?
O15 Cu1 O6 83.93(16) . 2_767 ?
O15 Cu1 O6 96.07(16) 2_767 2_767 ?
O15 Cu1 O6 96.07(16) . . ?
O14 Cu1 O14 180.0(2) 2_767 . ?
O14 Cu1 O6 88.67(17) . 2_767 ?
O14 Cu1 O6 91.33(17) 2_767 2_767 ?
O14 Cu1 O6 91.33(17) . . ?
O14 Cu1 O6 88.67(17) 2_767 . ?
O6 Cu1 O6 180.00(17) . 2_767 ?
C4 O15 Cu1 122.9(4) . . ?
C1 O14 Cu1 123.6(4) . . ?
Mo2 O4 Mo3 110.27(17) . . ?
Mo2 O4 Mo1 110.26(17) . 2_666 ?
Mo3 O4 Mo1 103.55(16) . 2_666 ?
Mo2 O3 Mo3 110.33(17) . 2_666 ?
Mo2 O3 Mo1 109.83(18) . . ?
Mo1 O3 Mo3 104.43(16) . 2_666 ?
Mo3 O5 Mo4 116.9(2) . . ?
Mo2 O9 Mo4 115.83(19) . 2_666 ?
Mo1 O2 Mo4 116.4(2) . . ?
Mo2 O1 Mo2 103.81(16) . 2_666 ?
Mo2 O1 Mo4 164.0(2) . . ?
Mo2 O1 Mo4 92.17(13) 2_666 . ?
Mo2 O1 Mo3 97.45(14) 2_666 . ?
Mo2 O1 Mo3 91.24(13) . . ?
Mo2 O1 Mo1 91.85(13) . . ?
Mo3 O1 Mo4 86.21(12) . . ?
Mo1 O1 Mo2 97.86(14) . 2_666 ?
Mo1 O1 Mo4 86.27(12) . . ?
Mo1 O1 Mo3 163.18(19) . . ?
C4 N2 C6 120.5(6) . . ?
C4 N2 C5 121.6(6) . . ?
C5 N2 C6 117.9(6) . . ?
Mo4 O6 Cu1 154.5(2) . . ?
C1 N1 C3 121.5(5) . . ?
C1 N1 C2 121.9(5) . . ?
C2 N1 C3 116.6(6) . . ?
C9 N3 C7 120.0(8) . . ?
C9 N3 C8 121.8(9) . . ?
C8 N3 C7 118.2(8) . . ?
O14 C1 N1 123.1(5) . . ?
O15 C4 N2 123.1(6) . . ?
O17 C9 N3 122.8(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.239 0.061 0.557 73.9 34.9 '0.9 DMF'
2 0.239 0.939 0.443 73.9 34.6 '0.9 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.850
_oxdiff_exptl_absorpt_empirical_full_min 0.516
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2361593'
loop_
_audit_author_name
_audit_author_address
'Dr. Ritambhara Jangir'
;Sardar Vallabhbhai National Institute of Technology Surat
India
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo6 O19, C12 H36 Co O6 S6'
_chemical_formula_sum            'C12 H36 Co Mo6 O25 S6'
_chemical_formula_weight         1407.34
_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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.6329(9)
_cell_length_b                   9.2575(9)
_cell_length_c                   12.2531(13)
_cell_angle_alpha                94.763(4)
_cell_angle_beta                 93.152(4)
_cell_angle_gamma                91.312(4)
_cell_volume                     974.03(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.8070
_cell_measurement_theta_min      2.0280
_shelx_estimated_absorpt_T_max   0.601
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1443 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.6994.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             683
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.211
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35080
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4188
_reflns_number_total             4469
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.369
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.236
_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)+(0.0726P)²+2.1442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C4(H4A,
 H4B,H4C), C3(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
Mo3 Mo -0.05158(5) 1.03688(5) 0.68375(3) 0.04026(14) Uani 1 1 d . . . . .
Mo1 Mo 0.12932(7) 0.79152(5) 0.53571(4) 0.05693(18) Uani 1 1 d . . . . .
Mo2 Mo -0.22958(6) 0.86763(7) 0.46633(4) 0.0623(2) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.000000 0.02752(18) Uani 1 2 d S T P . .
S3 S 0.62254(14) 0.79282(11) 0.12124(10) 0.0382(3) Uani 1 1 d . . . . .
S1 S 0.80262(13) 0.38024(13) 0.11486(10) 0.0377(2) Uani 1 1 d . . . . .
S2 S 0.36652(15) 0.40822(15) 0.22032(10) 0.0438(3) Uani 1 1 d . . . . .
O11 O 0.4829(4) 0.5034(3) 0.1683(2) 0.0356(7) Uani 1 1 d . . . . .
O12 O 0.5401(4) 0.7269(3) 0.0150(3) 0.0391(7) Uani 1 1 d . . . . .
O1 O 0.000000 1.000000 0.500000 0.0279(8) Uani 1 2 d S T P . .
O13 O 0.7420(4) 0.4729(4) 0.0252(3) 0.0399(7) Uani 1 1 d . . . . .
O4 O 0.0572(5) 0.8611(4) 0.6791(3) 0.0456(8) Uani 1 1 d . . . . .
O2 O -0.2301(5) 0.9304(6) 0.6197(3) 0.0648(13) Uani 1 1 d . . . . .
O9 O -0.1423(6) 0.8621(5) 0.3239(3) 0.0580(11) Uani 1 1 d . . . . .
O8 O 0.1439(7) 0.7978(5) 0.3820(3) 0.0692(14) Uani 1 1 d . . . . .
O6 O 0.2875(5) 0.9387(6) 0.5614(4) 0.0653(13) Uani 1 1 d . . . . .
O5 O -0.0894(6) 1.0635(6) 0.8176(3) 0.0727(15) Uani 1 1 d . . . . .
O3 O -0.0850(8) 0.7252(5) 0.5037(4) 0.0768(16) Uani 1 1 d . . . . .
O7 O 0.2191(10) 0.6391(7) 0.5646(5) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.9650(7) 0.2895(6) 0.0593(5) 0.0512(12) Uani 1 1 d . . . . .
H1A H 0.930933 0.229657 -0.005774 0.077 Uiso 1 1 calc GR . . . .
H1B H 1.010433 0.230131 0.112410 0.077 Uiso 1 1 calc GR . . . .
H1C H 1.040650 0.359997 0.041284 0.077 Uiso 1 1 calc GR . . . .
O10 O -0.3981(8) 0.7740(10) 0.4426(6) 0.127(3) Uani 1 1 d . . . . .
C6 C 0.7049(7) 0.9602(6) 0.0848(6) 0.0552(14) Uani 1 1 d . . . . .
H6A H 0.784487 0.940368 0.034365 0.083 Uiso 1 1 calc GR . . . .
H6B H 0.748963 1.014779 0.149586 0.083 Uiso 1 1 calc GR . . . .
H6C H 0.625380 1.015106 0.050961 0.083 Uiso 1 1 calc GR . . . .
C2 C 0.9052(9) 0.5031(8) 0.2133(5) 0.0661(17) Uani 1 1 d . . . . .
H2A H 0.978755 0.559376 0.177458 0.099 Uiso 1 1 calc GR . . . .
H2B H 0.958911 0.449903 0.267001 0.099 Uiso 1 1 calc GR . . . .
H2C H 0.833337 0.566505 0.248723 0.099 Uiso 1 1 calc GR . . . .
C5 C 0.4728(8) 0.8658(7) 0.2003(5) 0.0573(14) Uani 1 1 d . . . . .
H5A H 0.407983 0.923869 0.156296 0.086 Uiso 1 1 calc GR . . . .
H5B H 0.517680 0.924982 0.262677 0.086 Uiso 1 1 calc GR . . . .
H5C H 0.411603 0.788271 0.224903 0.086 Uiso 1 1 calc GR . . . .
C4 C 0.3475(12) 0.4940(7) 0.3523(6) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.448617 0.518142 0.386375 0.121 Uiso 1 1 calc GR . . . .
H4B H 0.293525 0.429773 0.395773 0.121 Uiso 1 1 calc GR . . . .
H4C H 0.290013 0.580888 0.346790 0.121 Uiso 1 1 calc GR . . . .
C3 C 0.4694(12) 0.2560(8) 0.2553(8) 0.091(3) Uani 1 1 d . . . . .
H3A H 0.499537 0.202414 0.189807 0.136 Uiso 1 1 calc GR . . . .
H3B H 0.404692 0.195441 0.294823 0.136 Uiso 1 1 calc GR . . . .
H3C H 0.560413 0.286968 0.300584 0.136 Uiso 1 1 calc GR . . . .


_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
Mo3 O1 2.3182(4) . ?
Mo3 O4 1.895(4) . ?
Mo3 O2 1.906(5) . ?
Mo3 O9 1.909(5) 2_576 ?
Mo3 O8 1.953(4) 2_576 ?
Mo3 O5 1.689(4) . ?
Mo1 O1 2.3126(5) . ?
Mo1 O4 1.960(4) . ?
Mo1 O8 1.900(4) . ?
Mo1 O6 1.902(5) . ?
Mo1 O3 1.945(6) . ?
Mo1 O7 1.679(5) . ?
Mo2 O1 2.3054(5) . ?
Mo2 O2 1.920(4) . ?
Mo2 O9 1.936(4) . ?
Mo2 O6 1.925(5) 2_576 ?
Mo2 O3 1.902(6) . ?
Mo2 O10 1.675(5) . ?
Co1 O11 2.073(3) . ?
Co1 O11 2.073(3) 2_665 ?
Co1 O12 2.112(3) . ?
Co1 O12 2.112(3) 2_665 ?
Co1 O13 2.119(3) . ?
Co1 O13 2.119(3) 2_665 ?
S3 O12 1.523(3) . ?
S3 C6 1.790(6) . ?
S3 C5 1.771(6) . ?
S1 O13 1.526(3) . ?
S1 C1 1.788(6) . ?
S1 C2 1.772(6) . ?
S2 O11 1.522(3) . ?
S2 C4 1.759(6) . ?
S2 C3 1.753(7) . ?

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
O4 Mo3 O1 77.67(10) . . ?
O4 Mo3 O2 88.6(2) . . ?
O4 Mo3 O9 88.4(2) . 2_576 ?
O4 Mo3 O8 153.62(16) . 2_576 ?
O2 Mo3 O1 76.41(12) . . ?
O2 Mo3 O9 152.91(17) . 2_576 ?
O2 Mo3 O8 85.1(2) . 2_576 ?
O9 Mo3 O1 76.64(11) 2_576 . ?
O9 Mo3 O8 85.8(2) 2_576 2_576 ?
O8 Mo3 O1 75.94(11) 2_576 . ?
O5 Mo3 O1 179.9(3) . . ?
O5 Mo3 O4 102.3(2) . . ?
O5 Mo3 O2 103.5(2) . . ?
O5 Mo3 O9 103.5(2) . 2_576 ?
O5 Mo3 O8 104.1(2) . 2_576 ?
O4 Mo1 O1 76.62(10) . . ?
O8 Mo1 O1 77.06(12) . . ?
O8 Mo1 O4 153.59(16) . . ?
O8 Mo1 O6 89.9(2) . . ?
O8 Mo1 O3 87.0(2) . . ?
O6 Mo1 O1 76.96(14) . . ?
O6 Mo1 O4 86.26(18) . . ?
O6 Mo1 O3 152.7(2) . . ?
O3 Mo1 O1 75.97(14) . . ?
O3 Mo1 O4 84.6(2) . . ?
O7 Mo1 O1 178.2(3) . . ?
O7 Mo1 O4 101.9(2) . . ?
O7 Mo1 O8 104.4(2) . . ?
O7 Mo1 O6 104.1(4) . . ?
O7 Mo1 O3 102.9(4) . . ?
O2 Mo2 O1 76.47(12) . . ?
O2 Mo2 O9 152.88(17) . . ?
O2 Mo2 O6 86.9(2) . 2_576 ?
O9 Mo2 O1 76.47(12) . . ?
O6 Mo2 O1 76.71(13) 2_576 . ?
O6 Mo2 O9 85.12(19) 2_576 . ?
O3 Mo2 O1 76.92(15) . . ?
O3 Mo2 O2 88.0(2) . . ?
O3 Mo2 O9 87.7(2) . . ?
O3 Mo2 O6 153.6(2) . 2_576 ?
O10 Mo2 O1 179.0(4) . . ?
O10 Mo2 O2 103.0(3) . . ?
O10 Mo2 O9 104.0(3) . . ?
O10 Mo2 O6 102.4(4) . 2_576 ?
O10 Mo2 O3 104.0(4) . . ?
O11 Co1 O11 180.0 2_665 . ?
O11 Co1 O12 90.03(12) . 2_665 ?
O11 Co1 O12 90.02(12) 2_665 . ?
O11 Co1 O12 89.97(12) 2_665 2_665 ?
O11 Co1 O12 89.98(12) . . ?
O11 Co1 O13 91.65(13) 2_665 . ?
O11 Co1 O13 88.35(13) 2_665 2_665 ?
O11 Co1 O13 88.35(13) . . ?
O11 Co1 O13 91.65(13) . 2_665 ?
O12 Co1 O12 180.0 . 2_665 ?
O12 Co1 O13 90.99(14) 2_665 . ?
O12 Co1 O13 90.99(14) . 2_665 ?
O12 Co1 O13 89.01(14) 2_665 2_665 ?
O12 Co1 O13 89.01(14) . . ?
O13 Co1 O13 180.0 . 2_665 ?
O12 S3 C6 103.9(2) . . ?
O12 S3 C5 104.9(3) . . ?
C5 S3 C6 98.0(3) . . ?
O13 S1 C1 105.0(2) . . ?
O13 S1 C2 105.2(3) . . ?
C2 S1 C1 98.5(3) . . ?
O11 S2 C4 104.8(3) . . ?
O11 S2 C3 105.4(3) . . ?
C3 S2 C4 99.4(4) . . ?
S2 O11 Co1 122.65(18) . . ?
S3 O12 Co1 116.96(18) . . ?
Mo3 O1 Mo3 180.0 2_576 . ?
Mo1 O1 Mo3 90.229(16) . 2_576 ?
Mo1 O1 Mo3 89.770(16) 2_576 2_576 ?
Mo1 O1 Mo3 89.770(16) . . ?
Mo1 O1 Mo3 90.230(16) 2_576 . ?
Mo1 O1 Mo1 180.00(3) . 2_576 ?
Mo2 O1 Mo3 90.155(19) . 2_576 ?
Mo2 O1 Mo3 89.845(18) . . ?
Mo2 O1 Mo3 90.155(18) 2_576 . ?
Mo2 O1 Mo3 89.844(18) 2_576 2_576 ?
Mo2 O1 Mo1 89.64(3) . 2_576 ?
Mo2 O1 Mo1 90.36(3) 2_576 2_576 ?
Mo2 O1 Mo1 89.64(3) 2_576 . ?
Mo2 O1 Mo1 90.36(3) . . ?
Mo2 O1 Mo2 180.0 . 2_576 ?
S1 O13 Co1 119.70(19) . . ?
Mo3 O4 Mo1 115.90(17) . . ?
Mo3 O2 Mo2 117.14(19) . . ?
Mo3 O9 Mo2 116.73(18) 2_576 . ?
Mo1 O8 Mo3 116.75(19) . 2_576 ?
Mo1 O6 Mo2 116.6(2) . 2_576 ?
Mo2 O3 Mo1 116.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2361594'
loop_
_audit_author_name
_audit_author_address
'Dr. Ritambhara Jangir'
;Sardar Vallabhbhai National Institute of Technology Surat
India
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo6 O19, C12 H36 Ni O6 S6'
_chemical_formula_sum            'C12 H36 Mo6 Ni O25 S6'
_chemical_formula_weight         1407.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mo Ni'
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'
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'
S S 0.1246 0.1234 '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                   8.64980(10)
_cell_length_b                   9.2159(3)
_cell_length_c                   12.2140(4)
_cell_angle_alpha                94.803(2)
_cell_angle_beta                 93.302(2)
_cell_angle_gamma                91.519(2)
_cell_volume                     968.14(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15395
_cell_measurement_temperature    299.1
_cell_measurement_theta_max      26.9190
_cell_measurement_theta_min      2.2090
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.171
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.977
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.1
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  86.00   0.50    4.00    --   16.22  45.00   0.00  188
  2  ω     -8.00  86.00   0.50    4.00    --   16.22  45.00-120.00  188
  3  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00   0.00  118
  4  ω     20.00  82.00   0.50    4.00    --   16.22-144.00 -41.00  124
  5  ω    -37.00  53.00   0.50    4.00    --   16.22 -94.00 -90.00  180
  6  ω    -41.00  59.00   0.50    4.00    --  -14.97  30.00   0.00  200
  7  ω    -40.00 -11.00   0.50    4.00    --   16.22 128.00 114.63   58
  8  ω    -11.00  86.00   0.50    4.00    --   16.22  61.00 120.00  194
  9  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00 150.00  118
 10  ω     10.00  71.00   0.50    4.00    --   16.22-126.00 126.00  122
 11  ω    -53.00  42.00   0.50    4.00    --   16.22 -61.00  30.00  190
 12  ω    -69.00  99.00   0.50    4.00    --   16.22   0.00  60.00  336
 13  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00 -60.00  118
 14  ω    -81.00 -20.00   0.50    4.00    --  -14.97 144.00  12.00  122
 15  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00 120.00  118
 16  ω    -89.00  10.00   0.50    4.00    --  -14.97 -30.00   0.00  198
 17  ω    -85.00  10.00   0.50    4.00    --  -14.97 -45.00 -30.00  190
 18  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00-120.00  118
 19  ω    -89.00  10.00   0.50    4.00    --  -14.97 -30.00-150.00  198
 20  ω    -70.00 -57.50   0.50    4.00    --  -14.97 126.00-156.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169876000
_diffrn_orient_matrix_UB_12      0.0091264000
_diffrn_orient_matrix_UB_13      0.0562386000
_diffrn_orient_matrix_UB_21      -0.0798171000
_diffrn_orient_matrix_UB_22      -0.0136208000
_diffrn_orient_matrix_UB_23      -0.0150436000
_diffrn_orient_matrix_UB_31      0.0096961000
_diffrn_orient_matrix_UB_32      -0.0755149000
_diffrn_orient_matrix_UB_33      0.0044069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3612
_reflns_number_total             4044
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.072
_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)+(0.0234P)²+2.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C1(H1A,
 H1B,H1C), C2(H2A,H2B,H2C)
;
_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
Mo3 Mo 0.44810(4) 0.53311(4) 0.68415(2) 0.04086(10) Uani 1 1 d . . . . .
Mo1 Mo 0.36760(6) 0.70730(4) 0.46585(3) 0.05853(13) Uani 1 1 d . . . . .
Mo2 Mo 0.72655(5) 0.63669(5) 0.53557(3) 0.06460(15) Uani 1 1 d . . . . .
Ni04 Ni 0.000000 1.000000 0.000000 0.02744(13) Uani 1 2 d S T P . .
S6 S -0.11939(11) 0.70991(9) -0.12195(8) 0.0379(2) Uani 1 1 d . . . . .
S5 S 0.29765(11) 0.87950(10) 0.11271(8) 0.0379(2) Uani 1 1 d . . . . .
S4 S -0.13391(12) 0.90587(12) 0.21616(8) 0.0444(2) Uani 1 1 d . . . . .
O13 O -0.0172(3) 1.0024(3) 0.16616(18) 0.0350(5) Uani 1 1 d . . . . .
O2 O 0.500000 0.500000 0.500000 0.0276(7) Uani 1 2 d S T P . .
O11 O -0.0368(3) 0.7760(3) -0.0154(2) 0.0379(6) Uani 1 1 d . . . . .
O12 O 0.2384(3) 0.9739(3) 0.0240(2) 0.0386(6) Uani 1 1 d . . . . .
O4 O 0.5599(3) 0.3592(3) 0.6781(2) 0.0466(7) Uani 1 1 d . . . . .
O3 O 0.6392(4) 0.6376(3) 0.6778(2) 0.0587(8) Uani 1 1 d . . . . .
O7 O 0.7277(3) 0.5771(4) 0.3815(2) 0.0676(10) Uani 1 1 d . . . . .
O9 O 0.2124(3) 0.5568(4) 0.4389(3) 0.0677(10) Uani 1 1 d . . . . .
O1 O 0.3529(5) 0.6974(4) 0.6198(2) 0.0735(11) Uani 1 1 d . . . . .
O8 O 0.5784(5) 0.7768(3) 0.4991(3) 0.0770(12) Uani 1 1 d . . . . .
O5 O 0.4097(4) 0.5558(4) 0.8178(2) 0.0724(11) Uani 1 1 d . . . . .
C4 C 0.4592(5) 0.7902(5) 0.0572(4) 0.0525(10) Uani 1 1 d . . . . .
H4A H 0.424951 0.728079 -0.007116 0.079 Uiso 1 1 calc GR . . . .
H4B H 0.506567 0.732651 0.111153 0.079 Uiso 1 1 calc GR . . . .
H4C H 0.533236 0.861574 0.037701 0.079 Uiso 1 1 calc GR . . . .
C6 C -0.2040(5) 0.5439(4) -0.0844(4) 0.0553(11) Uani 1 1 d . . . . .
H6A H -0.125955 0.489121 -0.048738 0.083 Uiso 1 1 calc GR . . . .
H6B H -0.247292 0.487823 -0.149262 0.083 Uiso 1 1 calc GR . . . .
H6C H -0.284362 0.565411 -0.035024 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.0298(6) 0.6353(5) -0.2008(4) 0.0584(12) Uani 1 1 d . . . . .
H5A H 0.091097 0.712746 -0.225988 0.088 Uiso 1 1 calc GR . . . .
H5B H -0.015383 0.575003 -0.262941 0.088 Uiso 1 1 calc GR . . . .
H5C H 0.094364 0.577681 -0.156026 0.088 Uiso 1 1 calc GR . . . .
C3 C 0.3988(7) 1.0002(5) 0.2135(4) 0.0656(13) Uani 1 1 d . . . . .
H3A H 0.470925 1.059843 0.178903 0.098 Uiso 1 1 calc GR . . . .
H3B H 0.453925 0.945359 0.265765 0.098 Uiso 1 1 calc GR . . . .
H3C H 0.326512 1.061108 0.250823 0.098 Uiso 1 1 calc GR . . . .
O6 O 0.8909(6) 0.7349(7) 0.5611(4) 0.134(2) Uani 1 1 d . . . . .
C1 C -0.1580(8) 0.9931(5) 0.3468(4) 0.0817(19) Uani 1 1 d . . . . .
H1A H -0.059060 1.007003 0.386620 0.123 Uiso 1 1 calc GR . . . .
H1B H -0.224946 0.934116 0.386207 0.123 Uiso 1 1 calc GR . . . .
H1C H -0.203275 1.085979 0.339140 0.123 Uiso 1 1 calc GR . . . .
C2 C -0.0306(8) 0.7573(6) 0.2559(6) 0.095(2) Uani 1 1 d . . . . .
H2A H 0.013885 0.709425 0.192820 0.142 Uiso 1 1 calc GR . . . .
H2B H -0.099175 0.690235 0.286739 0.142 Uiso 1 1 calc GR . . . .
H2C H 0.050474 0.790349 0.309886 0.142 Uiso 1 1 calc GR . . . .
O10 O 0.2753(7) 0.8581(5) 0.4379(3) 0.1092(18) 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
Mo3 O2 2.3157(3) . ?
Mo3 O4 1.892(3) . ?
Mo3 O3 1.900(3) . ?
Mo3 O7 1.905(3) 2_666 ?
Mo3 O1 1.944(3) . ?
Mo3 O5 1.681(3) . ?
Mo1 O2 2.3086(4) . ?
Mo1 O4 1.956(3) 2_666 ?
Mo1 O9 1.900(4) . ?
Mo1 O1 1.902(3) . ?
Mo1 O8 1.926(4) . ?
Mo1 O10 1.671(3) . ?
Mo2 O2 2.3011(4) . ?
Mo2 O3 1.934(3) . ?
Mo2 O7 1.916(3) . ?
Mo2 O9 1.918(4) 2_666 ?
Mo2 O8 1.905(4) . ?
Mo2 O6 1.665(4) . ?
Ni04 O13 2.042(2) 2_575 ?
Ni04 O13 2.042(2) . ?
Ni04 O11 2.072(2) 2_575 ?
Ni04 O11 2.072(2) . ?
Ni04 O12 2.089(2) 2_575 ?
Ni04 O12 2.089(2) . ?
S6 O11 1.521(2) . ?
S6 C6 1.784(4) . ?
S6 C5 1.773(5) . ?
S5 O12 1.520(2) . ?
S5 C4 1.779(4) . ?
S5 C3 1.765(5) . ?
S4 O13 1.516(2) . ?
S4 C1 1.752(5) . ?
S4 C2 1.742(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O4 Mo3 O2 77.61(8) . . ?
O4 Mo3 O3 88.21(14) . . ?
O4 Mo3 O7 88.38(15) . 2_666 ?
O4 Mo3 O1 153.61(12) . . ?
O3 Mo3 O2 76.61(8) . . ?
O3 Mo3 O7 152.82(12) . 2_666 ?
O3 Mo3 O1 86.01(17) . . ?
O7 Mo3 O2 76.33(9) 2_666 . ?
O7 Mo3 O1 85.16(17) 2_666 . ?
O1 Mo3 O2 75.99(9) . . ?
O5 Mo3 O2 179.54(15) . . ?
O5 Mo3 O4 102.15(14) . . ?
O5 Mo3 O3 103.79(17) . . ?
O5 Mo3 O7 103.29(17) . 2_666 ?
O5 Mo3 O1 104.24(15) . . ?
O4 Mo1 O2 76.59(8) 2_666 . ?
O9 Mo1 O2 76.83(10) . . ?
O9 Mo1 O4 86.27(13) . 2_666 ?
O9 Mo1 O1 89.52(17) . . ?
O9 Mo1 O8 152.66(15) . . ?
O1 Mo1 O2 76.93(9) . . ?
O1 Mo1 O4 153.46(12) . 2_666 ?
O1 Mo1 O8 87.07(17) . . ?
O8 Mo1 O2 75.97(10) . . ?
O8 Mo1 O4 84.79(14) . 2_666 ?
O10 Mo1 O2 178.23(17) . . ?
O10 Mo1 O4 101.84(16) . 2_666 ?
O10 Mo1 O9 104.0(2) . . ?
O10 Mo1 O1 104.61(16) . . ?
O10 Mo1 O8 103.1(2) . . ?
O3 Mo2 O2 76.34(9) . . ?
O7 Mo2 O2 76.47(9) . . ?
O7 Mo2 O3 152.76(13) . . ?
O7 Mo2 O9 86.92(15) . 2_666 ?
O9 Mo2 O2 76.69(10) 2_666 . ?
O9 Mo2 O3 85.19(14) 2_666 . ?
O8 Mo2 O2 76.54(11) . . ?
O8 Mo2 O3 87.63(16) . . ?
O8 Mo2 O7 87.78(15) . . ?
O8 Mo2 O9 153.21(15) . 2_666 ?
O6 Mo2 O2 179.7(3) . . ?
O6 Mo2 O3 103.8(2) . . ?
O6 Mo2 O7 103.4(2) . . ?
O6 Mo2 O9 103.1(2) . 2_666 ?
O6 Mo2 O8 103.7(3) . . ?
O13 Ni04 O13 180.0 . 2_575 ?
O13 Ni04 O11 89.99(9) . 2_575 ?
O13 Ni04 O11 90.01(9) . . ?
O13 Ni04 O11 89.99(9) 2_575 . ?
O13 Ni04 O11 90.01(9) 2_575 2_575 ?
O13 Ni04 O12 88.92(10) 2_575 2_575 ?
O13 Ni04 O12 91.08(10) . 2_575 ?
O13 Ni04 O12 88.92(10) . . ?
O13 Ni04 O12 91.08(10) 2_575 . ?
O11 Ni04 O11 180.0 2_575 . ?
O11 Ni04 O12 90.38(10) 2_575 2_575 ?
O11 Ni04 O12 89.62(10) . 2_575 ?
O11 Ni04 O12 89.62(10) 2_575 . ?
O11 Ni04 O12 90.38(10) . . ?
O12 Ni04 O12 180.0 . 2_575 ?
O11 S6 C6 103.61(19) . . ?
O11 S6 C5 104.8(2) . . ?
C5 S6 C6 98.5(2) . . ?
O12 S5 C4 104.97(18) . . ?
O12 S5 C3 105.52(19) . . ?
C3 S5 C4 98.6(2) . . ?
O13 S4 C1 104.5(2) . . ?
O13 S4 C2 105.4(2) . . ?
C2 S4 C1 98.8(3) . . ?
S4 O13 Ni04 122.02(14) . . ?
Mo3 O2 Mo3 180.0 . 2_666 ?
Mo1 O2 Mo3 89.778(13) 2_666 . ?
Mo1 O2 Mo3 90.223(13) . . ?
Mo1 O2 Mo3 89.778(13) . 2_666 ?
Mo1 O2 Mo3 90.222(13) 2_666 2_666 ?
Mo1 O2 Mo1 180.0 2_666 . ?
Mo2 O2 Mo3 89.891(14) . 2_666 ?
Mo2 O2 Mo3 90.110(14) 2_666 2_666 ?
Mo2 O2 Mo3 89.891(14) 2_666 . ?
Mo2 O2 Mo3 90.109(14) . . ?
Mo2 O2 Mo1 89.680(19) 2_666 . ?
Mo2 O2 Mo1 90.320(19) . . ?
Mo2 O2 Mo1 89.680(19) . 2_666 ?
Mo2 O2 Mo1 90.320(19) 2_666 2_666 ?
Mo2 O2 Mo2 180.00(2) 2_666 . ?
S6 O11 Ni04 116.78(14) . . ?
S5 O12 Ni04 118.98(14) . . ?
Mo3 O4 Mo1 115.99(12) . 2_666 ?
Mo3 O3 Mo2 116.94(14) . . ?
Mo3 O7 Mo2 117.21(14) 2_666 . ?
Mo1 O9 Mo2 116.71(15) . 2_666 ?
Mo1 O1 Mo3 116.84(15) . . ?
Mo2 O8 Mo1 117.15(15) . . ?
S5 C4 H4A 109.5 . . ?
S5 C4 H4B 109.5 . . ?
S5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S6 C6 H6A 109.5 . . ?
S6 C6 H6B 109.5 . . ?
S6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S6 C5 H5A 109.5 . . ?
S6 C5 H5B 109.5 . . ?
S6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S5 C3 H3A 109.5 . . ?
S5 C3 H3B 109.5 . . ?
S5 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S4 C1 H1A 109.5 . . ?
S4 C1 H1B 109.5 . . ?
S4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S4 C2 H2A 109.5 . . ?
S4 C2 H2B 109.5 . . ?
S4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.786

