# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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. 
# 
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data_sad
_database_code_depnum_ccdc_archive 'CCDC 1474742'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_audit_creation_date             2016-06-15
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H42 Mo3 N O9 P3 S10'
_chemical_formula_sum            'C25 H42 Mo3 N O9 P3 S10'
_chemical_formula_weight         1201.92
_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'
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'
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                   11.6738(5)
_cell_length_b                   13.8873(10)
_cell_length_c                   16.3146(13)
_cell_angle_alpha                112.477(5)
_cell_angle_beta                 101.227(5)
_cell_angle_gamma                103.666(5)
_cell_volume                     2251.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.42
_cell_measurement_theta_min      25.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0625 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.7343.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.634
_diffrn_reflns_theta_min         2.414
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Sealed-tube
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8483
_reflns_number_total             11042
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Hooft, R.W.W. 1998)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.183
_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)+2.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9A) = Uanis(C9)
Uanis(C5A) = Uanis(C5)
3. Others
 Sof(H19)=Sof(O10)=Sof(H10)=1-FVAR(1)
 Sof(H19A)=Sof(O9)=Sof(H9)=FVAR(1)
 Sof(H6BD)=Sof(H6BE)=Sof(H6BF)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(2)
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(2)
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(3)
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C19(H19A), C19(H19)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C1(H1A,H1B), C11(H11A,H11B), C5(H5A,H5B), C9(H9A,
 H9B), C5A(H5AA,H5AB), C9A(H9AA,H9AB)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C13(H13), C25(H25), C14(H14), C15(H15), C21(H21),
 C24(H24), C23(H23), C22(H22)
4.d Idealised Me refined as rotating group:
 C6(H6AA,H6AB,H6AC), C6(H6BD,H6BE,H6BF), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C),
 C10(H10D,H10E,H10F), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C), C12(H12A,H12B,H12C)
4.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.80579(3) 0.63483(3) 0.40597(2) 0.02982(10) Uani 1 1 d . . . . .
Mo1 Mo 0.78213(3) 0.75185(3) 0.30343(2) 0.03281(11) Uani 1 1 d . . . . .
Mo2 Mo 0.83508(3) 0.56389(3) 0.23156(2) 0.03207(10) Uani 1 1 d . . . . .
S1 S 0.65117(8) 0.57512(8) 0.26433(7) 0.0316(2) Uani 1 1 d . . . . .
S3 S 0.96554(9) 0.58023(9) 0.36437(8) 0.0390(3) Uani 1 1 d . . . . .
S10 S 0.91829(9) 0.66966(10) 0.57137(8) 0.0420(3) Uani 1 1 d . . . . .
S2 S 0.94891(10) 0.73568(9) 0.25060(8) 0.0412(3) Uani 1 1 d . . . . .
S4 S 0.89408(10) 0.82158(9) 0.45697(8) 0.0416(3) Uani 1 1 d . . . . .
P3 P 0.76628(10) 0.68693(10) 0.60370(8) 0.0394(3) Uani 1 1 d . . . . .
S9 S 0.64159(10) 0.66052(10) 0.48766(8) 0.0415(3) Uani 1 1 d . . . . .
S8 S 0.71612(10) 0.35926(9) 0.14892(9) 0.0471(3) Uani 1 1 d . . . . .
S5 S 0.59495(11) 0.80587(10) 0.32615(10) 0.0520(3) Uani 1 1 d . . . . .
P2 P 0.84838(12) 0.33873(10) 0.08945(9) 0.0485(3) Uani 1 1 d . . . . .
P1 P 0.68254(13) 0.94994(10) 0.32880(9) 0.0527(3) Uani 1 1 d . . . . .
S7 S 0.97920(11) 0.48664(11) 0.14518(9) 0.0542(3) Uani 1 1 d . . . . .
O8 O 0.6856(3) 0.7060(2) 0.1565(2) 0.0422(7) Uani 1 1 d . . . . .
O7 O 0.7330(3) 0.5512(2) 0.09435(19) 0.0427(7) Uani 1 1 d . . . . .
O6 O 0.7901(3) 0.8014(3) 0.6884(2) 0.0532(8) Uani 1 1 d . . . . .
O2 O 0.6030(3) 0.9741(3) 0.2544(2) 0.0664(10) Uani 1 1 d . . . . .
O5 O 0.7160(3) 0.6135(3) 0.6495(3) 0.0627(10) Uani 1 1 d . . . . .
N1 N 0.7173(3) 0.4531(3) 0.3855(2) 0.0343(8) Uani 1 1 d . . . . .
O4 O 0.8919(3) 0.2437(3) 0.0974(2) 0.0653(10) Uani 1 1 d . . . . .
O3 O 0.7975(4) 0.2829(3) -0.0206(2) 0.0725(11) Uani 1 1 d . . . . .
O1 O 0.6875(4) 1.0533(3) 0.4171(2) 0.0710(11) Uani 1 1 d . . . . .
C18 C 0.6861(4) 0.6234(4) 0.0898(3) 0.0422(11) Uani 1 1 d . . . . .
C20 C 0.7006(4) 0.7008(4) -0.0246(3) 0.0434(11) Uani 1 1 d . . . . .
C19 C 0.6245(4) 0.6097(4) -0.0083(3) 0.0523(12) Uani 1 1 d . . . . .
H19A H 0.5398 0.6112 -0.0149 0.063 Uiso 0.511(7) 1 calc R . P A 2
H19 H 0.6091 0.5357 -0.0576 0.063 Uiso 0.489(7) 1 calc R . P A 1
C17 C 0.7871(4) 0.3964(4) 0.4061(3) 0.0459(11) Uani 1 1 d . . . . .
H17 H 0.8729 0.4315 0.4307 0.055 Uiso 1 1 calc R . . . .
C16 C 0.7393(5) 0.2904(4) 0.3931(4) 0.0595(14) Uani 1 1 d . . . . .
H16 H 0.7915 0.2546 0.4088 0.071 Uiso 1 1 calc R . . . .
C13 C 0.5945(4) 0.3986(3) 0.3493(3) 0.0406(10) Uani 1 1 d . . . . .
H13 H 0.5437 0.4356 0.3338 0.049 Uiso 1 1 calc R . . . .
C25 C 0.6441(5) 0.7527(5) -0.0664(4) 0.0797(19) Uani 1 1 d . . . . .
H25 H 0.5578 0.7313 -0.0860 0.096 Uiso 1 1 calc R . . . .
C3 C 0.5739(6) 0.9059(4) 0.1553(4) 0.0720(16) Uani 1 1 d . . . . .
H3A H 0.5300 0.8292 0.1389 0.086 Uiso 1 1 calc R . . . .
H3B H 0.6498 0.9101 0.1388 0.086 Uiso 1 1 calc R . . . .
C14 C 0.5385(4) 0.2914(4) 0.3334(3) 0.0498(12) Uani 1 1 d . . . . .
H14 H 0.4527 0.2571 0.3078 0.060 Uiso 1 1 calc R . . . .
C15 C 0.6124(5) 0.2367(4) 0.3563(4) 0.0628(14) Uani 1 1 d . . . . .
H15 H 0.5777 0.1644 0.3472 0.075 Uiso 1 1 calc R . . . .
C6 C 0.7478(6) 0.2767(6) -0.1692(4) 0.089(2) Uani 1 1 d . . . . .
H6AA H 0.8232 0.2625 -0.1746 0.134 Uiso 0.764(13) 1 calc GR . P B 1
H6AB H 0.7306 0.3185 -0.2024 0.134 Uiso 0.764(13) 1 calc GR . P B 1
H6AC H 0.6804 0.2076 -0.1956 0.134 Uiso 0.764(13) 1 calc GR . P B 1
H6BD H 0.7104 0.1988 -0.1890 0.134 Uiso 0.236(13) 1 calc GR . P B 2
H6BE H 0.7884 0.2873 -0.2125 0.134 Uiso 0.236(13) 1 calc GR . P B 2
H6BF H 0.6847 0.3103 -0.1675 0.134 Uiso 0.236(13) 1 calc GR . P B 2
C21 C 0.8282(5) 0.7350(5) 0.0031(4) 0.0743(17) Uani 1 1 d . . . . .
H21 H 0.8691 0.7006 0.0317 0.089 Uiso 1 1 calc R . . . .
O9 O 0.6224(7) 0.5027(6) -0.0812(5) 0.071(3) Uani 0.511(7) 1 d . . P A 2
H9 H 0.5641 0.4515 -0.0872 0.106 Uiso 0.511(7) 1 calc GR . P A 2
C4 C 0.4948(6) 0.9478(5) 0.1043(5) 0.096(2) Uani 1 1 d . . . . .
H4A H 0.4793 0.9072 0.0383 0.145 Uiso 1 1 calc GR . . . .
H4B H 0.5367 1.0251 0.1243 0.145 Uiso 1 1 calc GR . . . .
H4C H 0.4173 0.9380 0.1174 0.145 Uiso 1 1 calc GR . . . .
C7 C 0.9326(6) 0.2414(5) 0.1852(4) 0.0742(17) Uani 1 1 d . . . . .
H7A H 0.9236 0.3034 0.2343 0.089 Uiso 1 1 calc R . . . .
H7B H 1.0197 0.2487 0.2001 0.089 Uiso 1 1 calc R . . . .
C10 C 0.6869(5) 0.4693(5) 0.6955(5) 0.0821(18) Uani 1 1 d . . . . .
H10A H 0.7496 0.5216 0.7540 0.123 Uiso 0.770(9) 1 calc GR . P C 1
H10B H 0.6922 0.3967 0.6794 0.123 Uiso 0.770(9) 1 calc GR . P C 1
H10C H 0.6063 0.4683 0.7009 0.123 Uiso 0.770(9) 1 calc GR . P C 1
H10D H 0.6177 0.4832 0.7152 0.123 Uiso 0.230(9) 1 calc GR . P C 2
H10E H 0.7347 0.4492 0.7372 0.123 Uiso 0.230(9) 1 calc GR . P C 2
H10F H 0.6570 0.4098 0.6331 0.123 Uiso 0.230(9) 1 calc GR . P C 2
C24 C 0.7132(7) 0.8364(6) -0.0799(5) 0.110(3) Uani 1 1 d . . . . .
H24 H 0.6733 0.8718 -0.1079 0.131 Uiso 1 1 calc R . . . .
C1 C 0.7512(7) 1.0741(6) 0.5110(4) 0.090(2) Uani 1 1 d . . . . .
H1A H 0.7375 1.0042 0.5144 0.108 Uiso 1 1 calc R . . . .
H1B H 0.8399 1.1090 0.5258 0.108 Uiso 1 1 calc R . . . .
C23 C 0.8379(7) 0.8682(6) -0.0533(5) 0.094(2) Uani 1 1 d . . . . .
H23 H 0.8837 0.9240 -0.0643 0.113 Uiso 1 1 calc R . . . .
C11 C 0.8310(6) 0.9054(4) 0.6814(5) 0.086(2) Uani 1 1 d . . . . .
H11A H 0.9158 0.9206 0.6799 0.103 Uiso 1 1 calc R . . . .
H11B H 0.7791 0.8971 0.6233 0.103 Uiso 1 1 calc R . . . .
C5 C 0.7617(11) 0.3397(7) -0.0712(5) 0.078(3) Uani 0.764(13) 1 d . . P B 1
H5A H 0.8243 0.4125 -0.0459 0.093 Uiso 0.764(13) 1 calc R . P B 1
H5B H 0.6837 0.3494 -0.0651 0.093 Uiso 0.764(13) 1 calc R . P B 1
C22 C 0.8960(6) 0.8189(6) -0.0108(5) 0.088(2) Uani 1 1 d . . . . .
H22 H 0.9824 0.8419 0.0091 0.105 Uiso 1 1 calc R . . . .
C8 C 0.8597(8) 0.1380(6) 0.1807(5) 0.124(3) Uani 1 1 d . . . . .
H8A H 0.8741 0.0772 0.1358 0.187 Uiso 1 1 calc GR . . . .
H8B H 0.7730 0.1288 0.1624 0.187 Uiso 1 1 calc GR . . . .
H8C H 0.8837 0.1397 0.2411 0.187 Uiso 1 1 calc GR . . . .
C9 C 0.7068(7) 0.5024(6) 0.6210(6) 0.062(2) Uani 0.770(9) 1 d . . P C 1
H9A H 0.7824 0.4928 0.6088 0.074 Uiso 0.770(9) 1 calc R . P C 1
H9B H 0.6379 0.4555 0.5636 0.074 Uiso 0.770(9) 1 calc R . P C 1
C2 C 0.7096(9) 1.1408(9) 0.5745(6) 0.192(6) Uani 1 1 d . . . . .
H2A H 0.6806 1.1876 0.5513 0.289 Uiso 1 1 calc GR . . . .
H2B H 0.7761 1.1859 0.6325 0.289 Uiso 1 1 calc GR . . . .
H2C H 0.6426 1.0961 0.5845 0.289 Uiso 1 1 calc GR . . . .
S6 S 0.84727(12) 0.94752(10) 0.31666(10) 0.0562(3) Uani 1 1 d . . . . .
C12 C 0.8253(12) 0.9940(6) 0.7552(7) 0.190(5) Uani 1 1 d . . . . .
H12A H 0.7400 0.9845 0.7517 0.285 Uiso 1 1 calc GR . . . .
H12B H 0.8626 1.0615 0.7521 0.285 Uiso 1 1 calc GR . . . .
H12C H 0.8694 0.9978 0.8131 0.285 Uiso 1 1 calc GR . . . .
O10 O 0.5039(6) 0.6316(7) 0.0006(6) 0.084(3) Uani 0.489(7) 1 d . . P A 1
H10 H 0.4490 0.5730 -0.0146 0.126 Uiso 0.489(7) 1 calc GR . P A 1
C5A C 0.838(4) 0.327(2) -0.0774(18) 0.078(3) Uani 0.236(13) 1 d . . P B 2
H5AA H 0.9154 0.3167 -0.0831 0.093 Uiso 0.236(13) 1 calc R . P B 2
H5AB H 0.8528 0.4065 -0.0485 0.093 Uiso 0.236(13) 1 calc R . P B 2
C9A C 0.762(2) 0.566(2) 0.697(2) 0.062(2) Uani 0.230(9) 1 d . . P C 2
H9AA H 0.7990 0.6208 0.7617 0.074 Uiso 0.230(9) 1 calc R . P C 2
H9AB H 0.8299 0.5479 0.6752 0.074 Uiso 0.230(9) 1 calc R . P C 2


_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 Mo1 2.7617(5) . ?
Mo3 Mo2 2.7529(5) . ?
Mo3 S1 2.3429(10) . ?
Mo3 S3 2.2980(10) . ?
Mo3 S10 2.5616(11) . ?
Mo3 S4 2.2877(11) . ?
Mo3 S9 2.5558(11) . ?
Mo3 N1 2.353(3) . ?
Mo1 Mo2 2.6972(5) . ?
Mo1 S1 2.3277(10) . ?
Mo1 S2 2.3013(11) . ?
Mo1 S4 2.2789(12) . ?
Mo1 S5 2.5203(12) . ?
Mo1 O8 2.205(3) . ?
Mo1 S6 2.5533(12) . ?
Mo2 S1 2.3368(10) . ?
Mo2 S3 2.2894(11) . ?
Mo2 S2 2.3083(11) . ?
Mo2 S8 2.5097(12) . ?
Mo2 S7 2.5667(12) . ?
Mo2 O7 2.241(3) . ?
S10 P3 1.9884(15) . ?
P3 S9 1.9953(16) . ?
P3 O6 1.574(3) . ?
P3 O5 1.553(3) . ?
S8 P2 1.9967(17) . ?
S5 P1 2.0001(18) . ?
P2 S7 1.9817(18) . ?
P2 O4 1.561(3) . ?
P2 O3 1.575(4) . ?
P1 O2 1.571(3) . ?
P1 O1 1.577(3) . ?
P1 S6 1.9779(19) . ?
O8 C18 1.246(5) . ?
O7 C18 1.269(5) . ?
O6 C11 1.465(6) . ?
O2 C3 1.444(6) . ?
O5 C9 1.400(7) . ?
O5 C9A 1.32(2) . ?
N1 C17 1.340(5) . ?
N1 C13 1.339(5) . ?
O4 C7 1.433(6) . ?
O3 C5 1.413(9) . ?
O3 C5A 1.39(3) . ?
O1 C1 1.449(7) . ?
C18 C19 1.539(6) . ?
C20 C19 1.508(6) . ?
C20 C25 1.359(7) . ?
C20 C21 1.375(6) . ?
C19 H19A 0.9800 . ?
C19 H19 0.9800 . ?
C19 O9 1.498(8) . ?
C19 O10 1.531(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.361(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.378(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.369(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.486(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(6) . ?
C15 H15 0.9300 . ?
C6 H6AA 0.9600 . ?
C6 H6AB 0.9600 . ?
C6 H6AC 0.9600 . ?
C6 H6BD 0.9600 . ?
C6 H6BE 0.9600 . ?
C6 H6BF 0.9600 . ?
C6 C5 1.453(9) . ?
C6 C5A 1.44(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(8) . ?
O9 H9 0.8200 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.453(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C10 C9 1.493(8) . ?
C10 C9A 1.41(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.343(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.357(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.345(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.380(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C22 H22 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O10 H10 0.8200 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo3 Mo1 58.563(13) . . ?
S1 Mo3 Mo1 53.50(3) . . ?
S1 Mo3 Mo2 53.86(3) . . ?
S1 Mo3 S10 162.43(4) . . ?
S1 Mo3 S9 88.04(4) . . ?
S1 Mo3 N1 84.44(8) . . ?
S3 Mo3 Mo1 97.88(3) . . ?
S3 Mo3 Mo2 52.98(3) . . ?
S3 Mo3 S1 105.20(4) . . ?
S3 Mo3 S10 86.35(4) . . ?
S3 Mo3 S9 159.70(4) . . ?
S3 Mo3 N1 86.04(8) . . ?
S10 Mo3 Mo1 139.23(3) . . ?
S10 Mo3 Mo2 139.33(3) . . ?
S4 Mo3 Mo1 52.64(3) . . ?
S4 Mo3 Mo2 98.12(3) . . ?
S4 Mo3 S1 104.20(4) . . ?
S4 Mo3 S3 98.96(4) . . ?
S4 Mo3 S10 86.60(4) . . ?
S4 Mo3 S9 92.41(4) . . ?
S4 Mo3 N1 168.33(9) . . ?
S9 Mo3 Mo1 102.38(3) . . ?
S9 Mo3 Mo2 141.87(3) . . ?
S9 Mo3 S10 77.55(4) . . ?
N1 Mo3 Mo1 137.43(8) . . ?
N1 Mo3 Mo2 93.31(8) . . ?
N1 Mo3 S10 83.19(9) . . ?
N1 Mo3 S9 79.91(8) . . ?
Mo2 Mo1 Mo3 60.555(14) . . ?
S1 Mo1 Mo3 54.01(3) . . ?
S1 Mo1 Mo2 54.83(3) . . ?
S1 Mo1 S5 83.77(4) . . ?
S1 Mo1 S6 158.32(4) . . ?
S2 Mo1 Mo3 96.83(3) . . ?
S2 Mo1 Mo2 54.31(3) . . ?
S2 Mo1 S1 108.57(4) . . ?
S2 Mo1 S5 159.47(4) . . ?
S2 Mo1 S6 85.76(4) . . ?
S4 Mo1 Mo3 52.93(3) . . ?
S4 Mo1 Mo2 99.94(3) . . ?
S4 Mo1 S1 104.97(4) . . ?
S4 Mo1 S2 94.42(4) . . ?
S4 Mo1 S5 98.18(4) . . ?
S4 Mo1 S6 89.56(4) . . ?
S5 Mo1 Mo3 103.70(3) . . ?
S5 Mo1 Mo2 137.82(3) . . ?
S5 Mo1 S6 78.21(4) . . ?
O8 Mo1 Mo3 134.45(8) . . ?
O8 Mo1 Mo2 84.93(8) . . ?
O8 Mo1 S1 82.47(8) . . ?
O8 Mo1 S2 83.77(8) . . ?
O8 Mo1 S4 172.51(8) . . ?
O8 Mo1 S5 81.64(8) . . ?
O8 Mo1 S6 83.07(8) . . ?
S6 Mo1 Mo3 142.48(3) . . ?
S6 Mo1 Mo2 139.32(3) . . ?
Mo1 Mo2 Mo3 60.882(13) . . ?
S1 Mo2 Mo3 54.07(3) . . ?
S1 Mo2 Mo1 54.52(3) . . ?
S1 Mo2 S8 83.44(4) . . ?
S1 Mo2 S7 159.01(4) . . ?
S3 Mo2 Mo3 53.27(3) . . ?
S3 Mo2 Mo1 99.94(3) . . ?
S3 Mo2 S1 105.67(4) . . ?
S3 Mo2 S2 93.77(4) . . ?
S3 Mo2 S8 101.32(4) . . ?
S3 Mo2 S7 87.27(4) . . ?
S2 Mo2 Mo3 96.91(3) . . ?
S2 Mo2 Mo1 54.07(3) . . ?
S2 Mo2 S1 108.02(4) . . ?
S2 Mo2 S8 157.93(4) . . ?
S2 Mo2 S7 87.07(4) . . ?
S8 Mo2 Mo3 105.00(3) . . ?
S8 Mo2 Mo1 136.68(3) . . ?
S8 Mo2 S7 77.75(4) . . ?
S7 Mo2 Mo3 140.46(3) . . ?
S7 Mo2 Mo1 140.65(3) . . ?
O7 Mo2 Mo3 134.54(8) . . ?
O7 Mo2 Mo1 83.58(7) . . ?
O7 Mo2 S1 82.92(8) . . ?
O7 Mo2 S3 171.25(8) . . ?
O7 Mo2 S2 81.75(8) . . ?
O7 Mo2 S8 81.05(8) . . ?
O7 Mo2 S7 85.00(8) . . ?
Mo1 S1 Mo3 72.50(3) . . ?
Mo1 S1 Mo2 70.65(3) . . ?
Mo2 S1 Mo3 72.07(3) . . ?
Mo2 S3 Mo3 73.75(3) . . ?
P3 S10 Mo3 87.63(5) . . ?
Mo1 S2 Mo2 71.62(3) . . ?
Mo1 S4 Mo3 74.42(3) . . ?
S10 P3 S9 107.12(7) . . ?
O6 P3 S10 113.94(13) . . ?
O6 P3 S9 112.36(14) . . ?
O5 P3 S10 113.92(13) . . ?
O5 P3 S9 113.30(16) . . ?
O5 P3 O6 96.15(19) . . ?
P3 S9 Mo3 87.65(5) . . ?
P2 S8 Mo2 88.39(6) . . ?
P1 S5 Mo1 87.53(6) . . ?
S7 P2 S8 106.44(7) . . ?
O4 P2 S8 111.28(15) . . ?
O4 P2 S7 116.06(16) . . ?
O4 P2 O3 96.5(2) . . ?
O3 P2 S8 113.07(16) . . ?
O3 P2 S7 113.54(16) . . ?
O2 P1 S5 112.45(15) . . ?
O2 P1 O1 95.93(18) . . ?
O2 P1 S6 114.46(17) . . ?
O1 P1 S5 112.49(17) . . ?
O1 P1 S6 114.32(17) . . ?
S6 P1 S5 107.12(7) . . ?
P2 S7 Mo2 87.12(5) . . ?
C18 O8 Mo1 122.5(3) . . ?
C18 O7 Mo2 121.8(3) . . ?
C11 O6 P3 120.8(3) . . ?
C3 O2 P1 121.2(3) . . ?
C9 O5 P3 125.7(4) . . ?
C9A O5 P3 136.3(10) . . ?
C17 N1 Mo3 122.0(3) . . ?
C13 N1 Mo3 122.1(3) . . ?
C13 N1 C17 115.9(4) . . ?
C7 O4 P2 122.2(3) . . ?
C5 O3 P2 122.9(4) . . ?
C5A O3 P2 126.0(12) . . ?
C1 O1 P1 121.1(3) . . ?
O8 C18 O7 127.1(4) . . ?
O8 C18 C19 115.6(4) . . ?
O7 C18 C19 117.3(4) . . ?
C25 C20 C19 120.5(4) . . ?
C25 C20 C21 117.8(5) . . ?
C21 C20 C19 121.7(4) . . ?
C18 C19 H19A 110.2 . . ?
C18 C19 H19 112.3 . . ?
C20 C19 C18 110.0(4) . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19 112.3 . . ?
C20 C19 O10 107.2(5) . . ?
O9 C19 C18 109.8(5) . . ?
O9 C19 C20 106.3(5) . . ?
O9 C19 H19A 110.2 . . ?
O10 C19 C18 102.0(5) . . ?
O10 C19 H19 112.3 . . ?
N1 C17 H17 118.2 . . ?
N1 C17 C16 123.6(4) . . ?
C16 C17 H17 118.2 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.1(4) . . ?
C15 C16 H16 120.4 . . ?
N1 C13 H13 117.8 . . ?
N1 C13 C14 124.3(4) . . ?
C14 C13 H13 117.8 . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
O2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
O2 C3 C4 107.9(5) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 H14 120.9 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
H6AA C6 H6AB 109.5 . . ?
H6AA C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
H6BD C6 H6BE 109.5 . . ?
H6BD C6 H6BF 109.5 . . ?
H6BE C6 H6BF 109.5 . . ?
C5 C6 H6AA 109.5 . . ?
C5 C6 H6AB 109.5 . . ?
C5 C6 H6AC 109.5 . . ?
C5A C6 H6BD 109.5 . . ?
C5A C6 H6BE 109.5 . . ?
C5A C6 H6BF 109.5 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C19 O9 H9 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C7 H7A 109.6 . . ?
O4 C7 H7B 109.6 . . ?
O4 C7 C8 110.3(5) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C9A C10 H10D 109.5 . . ?
C9A C10 H10E 109.5 . . ?
C9A C10 H10F 109.5 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 O1 110.8(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
O6 C11 H11A 109.1 . . ?
O6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 O6 112.3(5) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
O3 C5 C6 109.7(7) . . ?
O3 C5 H5A 109.7 . . ?
O3 C5 H5B 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 109.9(6) . . ?
O5 C9 H9A 109.7 . . ?
O5 C9 H9B 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 S6 Mo1 87.09(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 O10 H10 109.5 . . ?
O3 C5A C6 112(2) . . ?
O3 C5A H5AA 109.2 . . ?
O3 C5A H5AB 109.2 . . ?
C6 C5A H5AA 109.2 . . ?
C6 C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
O5 C9A C10 121.1(19) . . ?
O5 C9A H9AA 107.1 . . ?
O5 C9A H9AB 107.1 . . ?
C10 C9A H9AA 107.1 . . ?
C10 C9A H9AB 107.1 . . ?
H9AA C9A H9AB 106.8 . . ?

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
Mo3 N1 C17 C16 -178.4(4) . . . . ?
Mo3 N1 C13 C14 178.1(3) . . . . ?
Mo1 O8 C18 O7 4.4(6) . . . . ?
Mo1 O8 C18 C19 -174.5(3) . . . . ?
Mo2 O7 C18 O8 -2.3(6) . . . . ?
Mo2 O7 C18 C19 176.7(3) . . . . ?
S10 P3 O6 C11 65.2(4) . . . . ?
S10 P3 O5 C9 -42.6(5) . . . . ?
S10 P3 O5 C9A 23.7(19) . . . . ?
P3 O6 C11 C12 169.0(7) . . . . ?
P3 O5 C9 C10 165.0(4) . . . . ?
P3 O5 C9A C10 -152.9(10) . . . . ?
S9 P3 O6 C11 -56.8(4) . . . . ?
S9 P3 O5 C9 80.2(5) . . . . ?
S9 P3 O5 C9A 146.5(18) . . . . ?
S8 P2 O4 C7 -53.2(4) . . . . ?
S8 P2 O3 C5 73.7(7) . . . . ?
S8 P2 O3 C5A 122(2) . . . . ?
S5 P1 O2 C3 -66.3(4) . . . . ?
S5 P1 O1 C1 61.9(5) . . . . ?
P2 O4 C7 C8 123.9(5) . . . . ?
P2 O3 C5 C6 166.4(5) . . . . ?
P2 O3 C5A C6 -160.4(12) . . . . ?
P1 O2 C3 C4 178.1(4) . . . . ?
P1 O1 C1 C2 -159.0(7) . . . . ?
S7 P2 O4 C7 68.7(4) . . . . ?
S7 P2 O3 C5 -47.7(7) . . . . ?
S7 P2 O3 C5A 1(2) . . . . ?
O8 C18 C19 C20 68.0(5) . . . . ?
O8 C18 C19 O9 -175.3(5) . . . . ?
O8 C18 C19 O10 -45.6(6) . . . . ?
O7 C18 C19 C20 -111.1(4) . . . . ?
O7 C18 C19 O9 5.6(6) . . . . ?
O7 C18 C19 O10 135.3(5) . . . . ?
O6 P3 O5 C9 -162.2(5) . . . . ?
O6 P3 O5 C9A -95.9(19) . . . . ?
O2 P1 O1 C1 179.2(5) . . . . ?
O5 P3 O6 C11 -175.1(4) . . . . ?
N1 C17 C16 C15 0.4(8) . . . . ?
N1 C13 C14 C15 0.3(7) . . . . ?
O4 P2 O3 C5 -169.8(7) . . . . ?
O4 P2 O3 C5A -121(2) . . . . ?
O3 P2 O4 C7 -171.1(4) . . . . ?
O1 P1 O2 C3 176.3(4) . . . . ?
C20 C25 C24 C23 0.8(12) . . . . ?
C20 C21 C22 C23 -1.0(10) . . . . ?
C19 C20 C25 C24 179.0(6) . . . . ?
C19 C20 C21 C22 -178.9(5) . . . . ?
C17 N1 C13 C14 0.5(6) . . . . ?
C17 C16 C15 C14 0.4(8) . . . . ?
C13 N1 C17 C16 -0.8(7) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C25 C20 C19 C18 -137.5(5) . . . . ?
C25 C20 C19 O9 103.6(6) . . . . ?
C25 C20 C19 O10 -27.4(7) . . . . ?
C25 C20 C21 C22 0.2(9) . . . . ?
C25 C24 C23 C22 -1.5(12) . . . . ?
C21 C20 C19 C18 41.6(6) . . . . ?
C21 C20 C19 O9 -77.3(6) . . . . ?
C21 C20 C19 O10 151.7(5) . . . . ?
C21 C20 C25 C24 -0.1(9) . . . . ?
C24 C23 C22 C21 1.6(11) . . . . ?
S6 P1 O2 C3 56.2(4) . . . . ?
S6 P1 O1 C1 -60.5(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT375_sad                 
;
PROBLEM: Strange C-O-H Geometry (C-O > 1.45 Ang) ..... O10 Check
RESPONSE: It is due to disorder of this part of molecule
;
_vrf_PLAT420_sad                 
;
PROBLEM: D-H Without Acceptor >O9 -- >H9 ... Please Check
RESPONSE: It is due to disorder of this part of molecule
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ag451_3
_database_code_depnum_ccdc_archive 'CCDC 1474743'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H44 Mo3 N O9 P3 S10'
_chemical_formula_sum            'C26 H44 Mo3 N O9 P3 S10'
_chemical_formula_weight         1215.95
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H44 Mo3 N1 O9 P3 S10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.61500(14)
_cell_length_b                   15.8462(2)
_cell_length_c                   22.5039(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4498.52(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10079
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      73.5410
_cell_measurement_theta_min      3.9010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.485
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -5 0.0319
0 -1 5 0.0319
5 0 2 0.1332
0 -5 -3 0.0347
0 5 3 0.0347
1 5 -2 0.0526
-1 -5 2 0.0586
-2 5 -1 0.0700
1 -5 4 0.0397
3 -5 -2 0.0896
-3 -1 -5 0.1122

_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.9993 -5.0004 0.1325 -0.0188 0.3299
0.0002 -0.9993 5.0004 -0.1325 0.0188 -0.3299
5.0001 0.0001 2.0000 -0.6114 -0.0860 0.0994
-0.0000 -5.0001 -2.9999 0.1169 -0.5146 -0.0055
0.0000 5.0001 2.9999 -0.1169 0.5146 0.0055
0.9998 4.9995 -2.0004 -0.0889 0.3800 0.3424
-0.9998 -4.9995 2.0004 0.0889 -0.3800 -0.3424
-2.0001 4.9996 -1.0003 0.2167 0.4794 0.1537
1.0003 -4.9993 4.0005 -0.1890 -0.3883 -0.3731
3.0000 -5.0000 -1.9999 -0.2444 -0.5705 0.0658
-3.0002 -1.0005 -5.0002 0.4793 -0.1209 0.1271

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.547
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00  46.00   1.00    1.50    --  -40.68   0.00 -30.00  157
  2  ω     29.00  93.00   1.00    1.50    --   40.68-125.00 -60.00   64
  3  ω     29.00 140.00   1.00    3.00    --  107.63 -77.00  90.00  111
  4  ω     84.00 178.00   1.00    3.00    --  107.63  41.00-141.00   94
  5  ω    145.00 177.00   1.00    3.00    --  107.63 125.00 120.00   32
  6  ω     46.00  98.00   1.00    3.00    --  107.63 -45.00-180.00   52
  7  ω     32.00  91.00   1.00    3.00    --  107.63 -41.00-114.00   59
  8  ω     41.00  75.00   1.00    3.00    --  107.63 -45.00 -60.00   34
  9  ω     98.00 126.00   1.00    3.00    --  107.63 125.00  30.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1111540000
_diffrn_orient_matrix_UB_12      -0.0066928000
_diffrn_orient_matrix_UB_13      -0.0278254000
_diffrn_orient_matrix_UB_21      -0.0258969000
_diffrn_orient_matrix_UB_22      0.0898774000
_diffrn_orient_matrix_UB_23      0.0217299000
_diffrn_orient_matrix_UB_31      0.0433619000
_diffrn_orient_matrix_UB_32      0.0363334000
_diffrn_orient_matrix_UB_33      -0.0587090000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                8375
_reflns_number_total             8805
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_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         0.898
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.032(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.023
_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)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.032(11) -0.032(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Riding coordinates:
 O9(H9)
3.b Ternary CH refined with riding coordinates:
 C19(H19)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,
 H11B), C20(H20A,H20B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
3.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 -0.00314(3) 0.15872(2) 0.42155(2) 0.01244(9) Uani 1 1 d . . . . .
Mo2 Mo 0.03505(3) 0.32288(3) 0.39966(2) 0.01314(9) Uani 1 1 d . . . . .
Mo3 Mo -0.01204(3) 0.27279(2) 0.51441(2) 0.01248(9) Uani 1 1 d . . . . .
S1 S 0.13868(10) 0.23578(8) 0.45995(5) 0.0129(2) Uani 1 1 d . . . . .
S2 S -0.08966(11) 0.24052(8) 0.35191(5) 0.0157(3) Uani 1 1 d . . . . .
S3 S -0.08483(11) 0.38344(8) 0.46302(6) 0.0163(3) Uani 1 1 d . . . . .
S4 S -0.13579(10) 0.17128(8) 0.49008(5) 0.0146(2) Uani 1 1 d . . . . .
S5 S 0.09842(11) 0.03515(8) 0.46230(6) 0.0180(3) Uani 1 1 d . . . . .
S6 S -0.10281(12) 0.03403(9) 0.37570(6) 0.0202(3) Uani 1 1 d . . . . .
S7 S -0.00948(11) 0.43652(8) 0.32222(6) 0.0191(3) Uani 1 1 d . . . . .
S8 S 0.18771(11) 0.42444(9) 0.41188(6) 0.0182(3) Uani 1 1 d . . . . .
S9 S 0.10808(11) 0.36893(9) 0.57609(6) 0.0177(3) Uani 1 1 d . . . . .
S10 S -0.13319(10) 0.31429(9) 0.60135(6) 0.0188(3) Uani 1 1 d . . . . .
P1 P -0.00504(12) -0.04057(8) 0.42059(6) 0.0184(3) Uani 1 1 d . . . . .
P2 P 0.12309(13) 0.49482(10) 0.34746(7) 0.0212(3) Uani 1 1 d . . . . .
P3 P -0.01660(12) 0.38865(9) 0.62975(6) 0.0194(3) Uani 1 1 d . . . . .
O1 O -0.0619(4) -0.1041(3) 0.46433(18) 0.0238(9) Uani 1 1 d . . . . .
O2 O 0.0512(4) -0.1103(3) 0.38140(17) 0.0250(9) Uani 1 1 d . . . . .
O3 O 0.2024(4) 0.5129(3) 0.2943(2) 0.0300(10) Uani 1 1 d . . . . .
O4 O 0.1069(4) 0.5887(3) 0.3677(2) 0.0303(10) Uani 1 1 d . . . . .
O5 O -0.0483(4) 0.4850(3) 0.63401(19) 0.0269(9) Uani 1 1 d . . . . .
O6 O 0.0096(4) 0.3773(3) 0.69777(17) 0.0263(9) Uani 1 1 d . . . . .
O7 O 0.1396(3) 0.2752(3) 0.32821(16) 0.0169(8) Uani 1 1 d . . . . .
O8 O 0.1088(3) 0.1372(2) 0.34540(17) 0.0177(8) Uani 1 1 d . . . . .
O9 O 0.2399(4) 0.0891(3) 0.26044(19) 0.0282(10) Uani 1 1 d . . . . .
H9 H 0.2106 0.0646 0.2892 0.042 Uiso 1 1 d R . . . .
N1 N 0.0501(4) 0.1743(3) 0.58424(19) 0.0165(9) Uani 1 1 d . . . . .
C1 C -0.1287(5) -0.0709(4) 0.5118(3) 0.0297(14) Uani 1 1 d . . . . .
H1A H -0.1984 -0.0536 0.4957 0.036 Uiso 1 1 calc R . . . .
H1B H -0.0948 -0.0211 0.5303 0.036 Uiso 1 1 calc R . . . .
C2 C -0.1426(6) -0.1394(5) 0.5568(3) 0.0359(16) Uani 1 1 d . . . . .
H2A H -0.1912 -0.1202 0.5879 0.054 Uiso 1 1 calc GR . . . .
H2B H -0.0737 -0.1532 0.5744 0.054 Uiso 1 1 calc GR . . . .
H2C H -0.1719 -0.1896 0.5374 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.1196(6) -0.0844(4) 0.3319(3) 0.0282(14) Uani 1 1 d . . . . .
H3A H 0.1822 -0.0534 0.3469 0.034 Uiso 1 1 calc R . . . .
H3B H 0.0802 -0.0473 0.3042 0.034 Uiso 1 1 calc R . . . .
C4 C 0.1536(6) -0.1644(5) 0.3008(3) 0.0360(16) Uani 1 1 d . . . . .
H4A H 0.1860 -0.2029 0.3296 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.2052 -0.1507 0.2697 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.0916 -0.1916 0.2828 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.2349(6) 0.4427(5) 0.2570(3) 0.0349(16) Uani 1 1 d . . . . .
H5A H 0.1739 0.4223 0.2332 0.042 Uiso 1 1 calc R . . . .
H5B H 0.2606 0.3955 0.2819 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3224(6) 0.4729(6) 0.2163(3) 0.044(2) Uani 1 1 d . . . . .
H6A H 0.3861 0.4847 0.2397 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.2996 0.5244 0.1959 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.3381 0.4291 0.1868 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.0509(6) 0.6047(4) 0.4239(3) 0.0346(15) Uani 1 1 d . . . . .
H7A H 0.0918 0.5813 0.4576 0.042 Uiso 1 1 calc R . . . .
H7B H -0.0197 0.5774 0.4232 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0391(6) 0.6986(4) 0.4306(3) 0.0399(18) Uani 1 1 d . . . . .
H8A H -0.0004 0.7110 0.4671 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.0006 0.7213 0.3964 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.1094 0.7247 0.4328 0.060 Uiso 1 1 calc GR . . . .
C9 C -0.0848(6) 0.5287(4) 0.5807(3) 0.0354(16) Uani 1 1 d . . . . .
H9A H -0.1540 0.5056 0.5678 0.042 Uiso 1 1 calc R . . . .
H9B H -0.0332 0.5207 0.5480 0.042 Uiso 1 1 calc R . . . .
C10 C -0.0953(7) 0.6204(5) 0.5952(4) 0.0457(19) Uani 1 1 d . . . . .
H10A H -0.1467 0.6276 0.6275 0.069 Uiso 1 1 calc GR . . . .
H10B H -0.1198 0.6511 0.5600 0.069 Uiso 1 1 calc GR . . . .
H10C H -0.0264 0.6426 0.6077 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.0482(7) 0.2977(5) 0.7200(3) 0.0397(18) Uani 1 1 d . . . . .
H11A H 0.1182 0.2845 0.7025 0.048 Uiso 1 1 calc R . . . .
H11B H -0.0017 0.2518 0.7098 0.048 Uiso 1 1 calc R . . . .
C12 C 0.0572(9) 0.3068(6) 0.7870(3) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.0786 0.2527 0.8044 0.090 Uiso 1 1 calc GR . . . .
H12B H -0.0115 0.3238 0.8034 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.1105 0.3498 0.7965 0.090 Uiso 1 1 calc GR . . . .
C13 C -0.0179(5) 0.1228(4) 0.6120(2) 0.0194(11) Uani 1 1 d . . . . .
H13 H -0.0913 0.1285 0.6034 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0128(5) 0.0611(4) 0.6528(2) 0.0253(12) Uani 1 1 d . . . . .
H14 H -0.0385 0.0255 0.6708 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1187(5) 0.0528(4) 0.6667(3) 0.0262(13) Uani 1 1 d . . . . .
H15 H 0.1419 0.0116 0.6944 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1910(5) 0.1065(4) 0.6388(2) 0.0207(12) Uani 1 1 d . . . . .
H16 H 0.2644 0.1030 0.6478 0.025 Uiso 1 1 calc R . . . .
C17 C 0.1543(4) 0.1654(4) 0.5978(2) 0.0175(10) Uani 1 1 d . . . . .
H17 H 0.2043 0.2007 0.5784 0.021 Uiso 1 1 calc R . . . .
C18 C 0.1493(4) 0.1981(4) 0.3170(2) 0.0160(11) Uani 1 1 d . . . . .
C19 C 0.2131(5) 0.1758(4) 0.2613(2) 0.0199(11) Uani 1 1 d . . . . .
H19 H 0.2798 0.2099 0.2610 0.024 Uiso 1 1 calc R . . . .
C20 C 0.1449(5) 0.2009(4) 0.2074(2) 0.0241(13) Uani 1 1 d . . . . .
H20A H 0.0805 0.1652 0.2062 0.029 Uiso 1 1 calc R . . . .
H20B H 0.1222 0.2604 0.2117 0.029 Uiso 1 1 calc R . . . .
C21 C 0.2060(5) 0.1907(4) 0.1495(2) 0.0221(12) Uani 1 1 d . . . . .
C22 C 0.2500(6) 0.2612(4) 0.1219(3) 0.0305(14) Uani 1 1 d . . . . .
H22 H 0.2410 0.3155 0.1390 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3070(6) 0.2524(5) 0.0693(3) 0.0356(17) Uani 1 1 d . . . . .
H23 H 0.3374 0.3005 0.0507 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3191(6) 0.1732(5) 0.0442(3) 0.0362(17) Uani 1 1 d . . . . .
H24 H 0.3587 0.1669 0.0086 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2739(6) 0.1034(5) 0.0708(3) 0.0353(16) Uani 1 1 d . . . . .
H25 H 0.2805 0.0494 0.0528 0.042 Uiso 1 1 calc R . . . .
C26 C 0.2189(6) 0.1124(4) 0.1234(3) 0.0279(14) Uani 1 1 d . . . . .
H26 H 0.1895 0.0639 0.1421 0.033 Uiso 1 1 calc 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
Mo1 Mo2 2.6910(6) . ?
Mo1 Mo3 2.7652(6) . ?
Mo1 S1 2.3321(13) . ?
Mo1 S2 2.3082(13) . ?
Mo1 S4 2.2842(13) . ?
Mo1 S5 2.5133(14) . ?
Mo1 S6 2.5593(14) . ?
Mo1 O8 2.246(4) . ?
Mo2 Mo3 2.7660(6) . ?
Mo2 S1 2.3355(13) . ?
Mo2 S2 2.3095(13) . ?
Mo2 S3 2.2893(13) . ?
Mo2 S7 2.5683(13) . ?
Mo2 S8 2.5247(14) . ?
Mo2 O7 2.212(4) . ?
Mo3 S1 2.3369(13) . ?
Mo3 S3 2.2924(13) . ?
Mo3 S4 2.3074(13) . ?
Mo3 S9 2.5581(14) . ?
Mo3 S10 2.5682(14) . ?
Mo3 N1 2.349(4) . ?
S5 P1 2.0060(19) . ?
S6 P1 1.985(2) . ?
S7 P2 1.993(2) . ?
S8 P2 2.003(2) . ?
S9 P3 2.007(2) . ?
S10 P3 1.990(2) . ?
P1 O1 1.579(4) . ?
P1 O2 1.582(4) . ?
P2 O3 1.586(5) . ?
P2 O4 1.569(5) . ?
P3 O5 1.581(4) . ?
P3 O6 1.576(4) . ?
O1 C1 1.458(7) . ?
O2 C3 1.467(7) . ?
O3 C5 1.453(9) . ?
O4 C7 1.470(9) . ?
O5 C9 1.460(8) . ?
O6 C11 1.441(8) . ?
O7 C18 1.254(7) . ?
O8 C18 1.265(7) . ?
O9 H9 0.8400 . ?
O9 C19 1.415(7) . ?
N1 C13 1.340(7) . ?
N1 C17 1.356(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.494(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.503(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.496(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.395(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.531(8) . ?
C19 H19 1.0000 . ?
C19 C20 1.540(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(8) . ?
C21 C22 1.394(9) . ?
C21 C26 1.382(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(9) . ?
C26 H26 0.9500 . ?

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
Mo2 Mo1 Mo3 60.904(14) . . ?
S1 Mo1 Mo2 54.85(3) . . ?
S1 Mo1 Mo3 53.76(3) . . ?
S1 Mo1 S5 83.20(5) . . ?
S1 Mo1 S6 158.52(5) . . ?
S2 Mo1 Mo2 54.38(3) . . ?
S2 Mo1 Mo3 97.29(4) . . ?
S2 Mo1 S1 108.69(5) . . ?
S2 Mo1 S5 157.86(5) . . ?
S2 Mo1 S6 85.84(5) . . ?
S4 Mo1 Mo2 99.82(4) . . ?
S4 Mo1 Mo3 53.35(3) . . ?
S4 Mo1 S1 105.44(5) . . ?
S4 Mo1 S2 93.62(5) . . ?
S4 Mo1 S5 101.25(5) . . ?
S4 Mo1 S6 88.83(5) . . ?
S5 Mo1 Mo2 136.77(4) . . ?
S5 Mo1 Mo3 104.73(3) . . ?
S5 Mo1 S6 78.23(5) . . ?
S6 Mo1 Mo2 139.51(4) . . ?
S6 Mo1 Mo3 142.13(4) . . ?
O8 Mo1 Mo2 83.95(10) . . ?
O8 Mo1 Mo3 134.53(10) . . ?
O8 Mo1 S1 83.11(11) . . ?
O8 Mo1 S2 82.21(10) . . ?
O8 Mo1 S4 171.35(11) . . ?
O8 Mo1 S5 80.77(10) . . ?
O8 Mo1 S6 83.33(11) . . ?
Mo1 Mo2 Mo3 60.873(14) . . ?
S1 Mo2 Mo1 54.74(3) . . ?
S1 Mo2 Mo3 53.72(3) . . ?
S1 Mo2 S7 158.59(5) . . ?
S1 Mo2 S8 83.48(4) . . ?
S2 Mo2 Mo1 54.33(3) . . ?
S2 Mo2 Mo3 97.24(4) . . ?
S2 Mo2 S1 108.52(5) . . ?
S2 Mo2 S7 86.07(5) . . ?
S2 Mo2 S8 158.52(5) . . ?
S3 Mo2 Mo1 99.96(4) . . ?
S3 Mo2 Mo3 52.92(3) . . ?
S3 Mo2 S1 104.82(5) . . ?
S3 Mo2 S2 94.40(5) . . ?
S3 Mo2 S7 89.09(5) . . ?
S3 Mo2 S8 99.72(5) . . ?
S7 Mo2 Mo1 139.72(3) . . ?
S7 Mo2 Mo3 141.97(4) . . ?
S8 Mo2 Mo1 137.13(4) . . ?
S8 Mo2 Mo3 104.19(3) . . ?
S8 Mo2 S7 78.10(4) . . ?
O7 Mo2 Mo1 84.80(10) . . ?
O7 Mo2 Mo3 135.11(10) . . ?
O7 Mo2 S1 83.50(11) . . ?
O7 Mo2 S2 82.80(11) . . ?
O7 Mo2 S3 171.68(11) . . ?
O7 Mo2 S7 82.92(11) . . ?
O7 Mo2 S8 80.94(11) . . ?
Mo1 Mo3 Mo2 58.223(14) . . ?
S1 Mo3 Mo1 53.60(3) . . ?
S1 Mo3 Mo2 53.68(3) . . ?
S1 Mo3 S9 87.25(4) . . ?
S1 Mo3 S10 161.43(5) . . ?
S1 Mo3 N1 84.98(11) . . ?
S3 Mo3 Mo1 97.76(4) . . ?
S3 Mo3 Mo2 52.81(3) . . ?
S3 Mo3 S1 104.67(5) . . ?
S3 Mo3 S4 98.19(5) . . ?
S3 Mo3 S9 93.18(5) . . ?
S3 Mo3 S10 87.14(5) . . ?
S3 Mo3 N1 168.29(12) . . ?
S4 Mo3 Mo1 52.59(3) . . ?
S4 Mo3 Mo2 97.11(3) . . ?
S4 Mo3 S1 104.54(5) . . ?
S4 Mo3 S9 160.86(5) . . ?
S4 Mo3 S10 87.52(5) . . ?
S4 Mo3 N1 85.50(12) . . ?
S9 Mo3 Mo1 140.83(4) . . ?
S9 Mo3 Mo2 102.03(3) . . ?
S9 Mo3 S10 77.68(4) . . ?
S10 Mo3 Mo1 140.11(3) . . ?
S10 Mo3 Mo2 139.95(4) . . ?
N1 Mo3 Mo1 93.31(11) . . ?
N1 Mo3 Mo2 138.02(11) . . ?
N1 Mo3 S9 80.49(12) . . ?
N1 Mo3 S10 81.90(11) . . ?
Mo1 S1 Mo2 70.41(4) . . ?
Mo1 S1 Mo3 72.63(4) . . ?
Mo2 S1 Mo3 72.60(4) . . ?
Mo1 S2 Mo2 71.29(4) . . ?
Mo2 S3 Mo3 74.27(4) . . ?
Mo1 S4 Mo3 74.06(4) . . ?
P1 S5 Mo1 87.92(6) . . ?
P1 S6 Mo1 87.09(6) . . ?
P2 S7 Mo2 87.02(6) . . ?
P2 S8 Mo2 88.03(7) . . ?
P3 S9 Mo3 87.42(6) . . ?
P3 S10 Mo3 87.51(6) . . ?
S6 P1 S5 106.63(8) . . ?
O1 P1 S5 112.63(18) . . ?
O1 P1 S6 114.48(19) . . ?
O1 P1 O2 96.1(2) . . ?
O2 P1 S5 112.76(19) . . ?
O2 P1 S6 114.26(18) . . ?
S7 P2 S8 106.85(9) . . ?
O3 P2 S7 113.45(19) . . ?
O3 P2 S8 113.0(2) . . ?
O4 P2 S7 114.4(2) . . ?
O4 P2 S8 111.76(18) . . ?
O4 P2 O3 97.5(3) . . ?
S10 P3 S9 107.08(8) . . ?
O5 P3 S9 112.64(18) . . ?
O5 P3 S10 113.86(19) . . ?
O6 P3 S9 113.7(2) . . ?
O6 P3 S10 113.56(19) . . ?
O6 P3 O5 96.0(2) . . ?
C1 O1 P1 119.3(4) . . ?
C3 O2 P1 119.5(4) . . ?
C5 O3 P2 118.4(4) . . ?
C7 O4 P2 118.4(4) . . ?
C9 O5 P3 119.2(4) . . ?
C11 O6 P3 120.5(4) . . ?
C18 O7 Mo2 122.5(4) . . ?
C18 O8 Mo1 121.6(3) . . ?
C19 O9 H9 109.5 . . ?
C13 N1 Mo3 120.2(4) . . ?
C13 N1 C17 116.9(5) . . ?
C17 N1 Mo3 122.9(4) . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O1 C1 C2 107.6(5) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 H3A 110.4 . . ?
O2 C3 H3B 110.4 . . ?
O2 C3 C4 106.5(5) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
O3 C5 C6 108.3(6) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 H7A 110.2 . . ?
O4 C7 H7B 110.2 . . ?
O4 C7 C8 107.8(6) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
O5 C9 C10 108.0(6) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 H11A 110.4 . . ?
O6 C11 H11B 110.4 . . ?
O6 C11 C12 106.7(6) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 118.1 . . ?
N1 C13 C14 123.7(5) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.3(6) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.4 . . ?
N1 C17 C16 122.8(5) . . ?
N1 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
O7 C18 O8 127.0(5) . . ?
O7 C18 C19 116.1(5) . . ?
O8 C18 C19 116.8(5) . . ?
O9 C19 C18 111.1(5) . . ?
O9 C19 H19 108.9 . . ?
O9 C19 C20 111.9(5) . . ?
C18 C19 H19 108.9 . . ?
C18 C19 C20 107.0(5) . . ?
C20 C19 H19 108.9 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.4(5) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C22 C21 C20 119.9(6) . . ?
C26 C21 C20 121.2(6) . . ?
C26 C21 C22 118.9(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(6) . . ?
C25 C26 H26 119.5 . . ?

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
Mo1 O8 C18 O7 4.4(8) . . . . ?
Mo1 O8 C18 C19 -172.5(3) . . . . ?
Mo2 O7 C18 O8 -4.6(8) . . . . ?
Mo2 O7 C18 C19 172.3(3) . . . . ?
Mo3 N1 C13 C14 178.2(4) . . . . ?
Mo3 N1 C17 C16 -179.5(4) . . . . ?
S5 P1 O1 C1 62.6(5) . . . . ?
S5 P1 O2 C3 -61.4(5) . . . . ?
S6 P1 O1 C1 -59.4(5) . . . . ?
S6 P1 O2 C3 60.6(5) . . . . ?
S7 P2 O3 C5 -54.2(5) . . . . ?
S7 P2 O4 C7 70.0(5) . . . . ?
S8 P2 O3 C5 67.6(5) . . . . ?
S8 P2 O4 C7 -51.6(5) . . . . ?
S9 P3 O5 C9 63.4(5) . . . . ?
S9 P3 O6 C11 -59.9(6) . . . . ?
S10 P3 O5 C9 -58.8(5) . . . . ?
S10 P3 O6 C11 62.9(6) . . . . ?
P1 O1 C1 C2 -161.8(5) . . . . ?
P1 O2 C3 C4 -175.6(4) . . . . ?
P2 O3 C5 C6 -171.3(5) . . . . ?
P2 O4 C7 C8 -176.0(5) . . . . ?
P3 O5 C9 C10 -172.6(5) . . . . ?
P3 O6 C11 C12 -175.9(6) . . . . ?
O1 P1 O2 C3 -179.0(4) . . . . ?
O2 P1 O1 C1 -179.6(5) . . . . ?
O3 P2 O4 C7 -170.0(5) . . . . ?
O4 P2 O3 C5 -174.9(5) . . . . ?
O5 P3 O6 C11 -177.8(5) . . . . ?
O6 P3 O5 C9 -177.8(5) . . . . ?
O7 C18 C19 O9 166.4(5) . . . . ?
O7 C18 C19 C20 -71.1(6) . . . . ?
O8 C18 C19 O9 -16.3(7) . . . . ?
O8 C18 C19 C20 106.1(6) . . . . ?
O9 C19 C20 C21 -64.5(7) . . . . ?
N1 C13 C14 C15 1.1(9) . . . . ?
C13 N1 C17 C16 -0.6(8) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C15 C16 C17 N1 1.4(9) . . . . ?
C17 N1 C13 C14 -0.7(8) . . . . ?
C18 C19 C20 C21 173.6(5) . . . . ?
C19 C20 C21 C22 -101.1(7) . . . . ?
C19 C20 C21 C26 78.9(8) . . . . ?
C20 C21 C22 C23 179.2(6) . . . . ?
C20 C21 C26 C25 179.7(6) . . . . ?
C21 C22 C23 C24 0.6(12) . . . . ?
C22 C21 C26 C25 -0.4(10) . . . . ?
C22 C23 C24 C25 0.7(12) . . . . ?
C23 C24 C25 C26 -1.9(12) . . . . ?
C24 C25 C26 C21 1.7(12) . . . . ?
C26 C21 C22 C23 -0.8(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.796
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.032(11)
2 -0.032(11)

