# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1457770'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;
#complex [1]Cl
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[Mo3S4(N2C8(C4H9)2)3Cl3]Cl*5H2O'
_chemical_formula_sum            'C54 H72 Cl4 Mo3 N6 O3 S4'
_chemical_formula_weight         1411.03

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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'

_cell_length_a                   24.7459(2)
_cell_length_b                   24.7459(2)
_cell_length_c                   24.7459(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15153.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200.00(14)
_cell_measurement_reflns_used    6700
_cell_measurement_theta_min      3.5610
_cell_measurement_theta_max      61.0650
_cell_oxdiff_length_a            24.7360(6)
_cell_oxdiff_length_b            24.7353(6)
_cell_oxdiff_length_c            24.7663(7)
_cell_oxdiff_angle_alpha         89.941(2)
_cell_oxdiff_angle_beta          89.990(2)
_cell_oxdiff_angle_gamma         89.963(2)
_cell_oxdiff_volume              15153.3(7)
_cell_oxdiff_measurement_reflns_used 6700



_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             5760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.625
_shelx_estimated_absorpt_T_min   0.351
_shelx_estimated_absorpt_T_max   0.826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
16 3 0 0.0199 16.0000 3.0000 -0.0000 0.2307 0.9869 0.0195
14 2 7 0.0311 14.0000 2.0000 7.0000 0.1915 0.8671 -0.4200
-16 -3 0 0.0099 -16.0000 -3.0000 0.0000 -0.2307 -0.9869 -0.0195
11 12 -3 0.0237 11.0000 12.0000 -3.0000 0.7633 0.6495 0.2405
-11 -12 2 0.0202 -11.0000 -12.0000 2.0000 -0.7674 -0.6498 -0.1784
-11 -12 -2 0.0282 -11.0000 -12.0000 -2.0000 -0.7837 -0.6508 0.0698
6 7 -13 0.0768 6.0000 7.0000 -13.0000 0.3984 0.3501 0.8384
9 -13 -2 0.0350 9.0000 -13.0000 -2.0000 -0.7902 0.5964 0.0747
-9 13 1 0.0116 -9.0000 13.0000 1.0000 0.7861 -0.5966 -0.0126

_exptl_absorpt_correction_T_min  0.23679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      200.00(14)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            19227
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_max         60.923
_diffrn_reflns_theta_full        60.923
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_orient_matrix_UB_11      0.0027780000
_diffrn_orient_matrix_UB_12      0.0620807000
_diffrn_orient_matrix_UB_13      0.0040626000
_diffrn_orient_matrix_UB_21      0.0622167000
_diffrn_orient_matrix_UB_22      -0.0028422000
_diffrn_orient_matrix_UB_23      0.0002531000
_diffrn_orient_matrix_UB_31      0.0004461000
_diffrn_orient_matrix_UB_32      0.0041158000
_diffrn_orient_matrix_UB_33      -0.0620707000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00  -10.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057   77.0000   17.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega   54.00   80.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -       84.9183   77.0000   17.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00  120.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -       84.9183   77.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega -122.00  -43.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -77.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega -117.00  -67.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057 -135.0000   54.0000 50

;
_reflns_number_total             3811
_reflns_number_gt                2602
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 875 150 '2 H2O '
2 0.011 0.180 0.392 19 1 ' '
3 -0.000 0.500 0.500 875 150 '2 H2O '
4 0.011 0.323 0.895 18 1 ' '
5 -0.011 0.677 0.105 17 1 ' '
6 -0.011 0.823 0.605 18 1 ' '
7 0.105 -0.011 0.677 17 1 ' '
8 0.105 0.511 0.177 17 1 ' '
9 0.180 0.107 0.511 18 1 ' '
10 0.180 0.392 0.011 19 1 ' '
11 0.500 -0.000 0.500 874 150 ' 2 H2O'
12 0.500 0.500 -0.000 875 150 ' 2 H2O '
13 0.323 0.605 0.511 18 1 ' '
14 0.323 0.895 0.011 18 1 ' '
15 0.395 0.011 0.177 17 1 ' '
16 0.395 0.489 0.677 17 1 ' '
17 0.489 0.677 0.395 17 1 ' '
18 0.489 0.823 0.895 18 1 ' '
19 0.511 0.177 0.105 17 1 ' '
20 0.511 0.323 0.605 18 1 ' '
21 0.605 -0.011 0.823 18 1 ' '
22 0.605 0.511 0.323 17 1 ' '
23 0.677 0.105 0.989 17 1 ' '
24 0.677 0.395 0.489 17 1 ' '
25 0.823 0.605 -0.011 18 1 ' '
26 0.823 0.895 0.489 18 1 ' '
27 0.895 0.011 0.323 18 1 ' '
28 0.895 0.489 0.823 18 1 ' '
_platon_squeeze_details          ?


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Sheldrick, 2011)'
_computing_publication_material  'CIFTAB-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+90.6665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3811
_refine_ls_number_parameters     229
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38370(3) 0.42134(3) 0.33045(3) 0.0362(2) Uani 1 1 d . . . . .
Cl3 Cl 0.47049(9) 0.46013(9) 0.30115(9) 0.0501(6) Uani 1 1 d . . . . .
S2 S 0.41851(8) 0.41851(8) 0.41851(8) 0.0356(8) Uani 1 3 d S T P . .
S5 S 0.29386(9) 0.40499(9) 0.33868(9) 0.0469(5) Uani 1 1 d . . . . .
N7 N 0.3576(3) 0.4498(3) 0.2492(3) 0.0410(16) Uani 1 1 d . . . . .
N17 N 0.3657(3) 0.5099(3) 0.3379(3) 0.0399(16) Uani 1 1 d . . . . .
C6 C 0.3372(3) 0.5010(3) 0.2460(3) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.3591(4) 0.4200(4) 0.2041(4) 0.056(2) Uani 1 1 d . . . . .
H8A H 0.3752 0.3852 0.2060 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3385(4) 0.4368(4) 0.1555(4) 0.057(3) Uani 1 1 d . . . . .
H9A H 0.3394 0.4135 0.1250 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3162(4) 0.4883(4) 0.1513(3) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.3173(3) 0.5203(3) 0.1973(3) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.3041 0.5562 0.1954 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3402(3) 0.5336(3) 0.2957(3) 0.0385(19) Uani 1 1 d . . . . .
C13 C 0.3214(4) 0.5856(3) 0.2991(4) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.3036 0.6012 0.2689 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3280(4) 0.6163(4) 0.3464(4) 0.058(3) Uani 1 1 d . . . . .
C15 C 0.3580(4) 0.5912(3) 0.3874(4) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.3665 0.6108 0.4193 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3749(3) 0.5394(3) 0.3819(3) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.3942 0.5233 0.4109 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3090(6) 0.6752(5) 0.3522(5) 0.090(4) Uani 1 1 d . . . . .
C19 C 0.3581(6) 0.7115(6) 0.3346(6) 0.112(5) Uani 1 1 d . U . . .
H19A H 0.3486 0.7497 0.3392 0.167 Uiso 1 1 calc R U . . .
H19B H 0.3668 0.7046 0.2966 0.167 Uiso 1 1 calc R U . . .
H19C H 0.3896 0.7030 0.3571 0.167 Uiso 1 1 calc R U . . .
C20 C 0.2622(5) 0.6857(5) 0.3155(5) 0.092(4) Uani 1 1 d . U . . .
H20A H 0.2326 0.6610 0.3244 0.138 Uiso 1 1 calc R U . . .
H20B H 0.2733 0.6799 0.2779 0.138 Uiso 1 1 calc R U . . .
H20C H 0.2500 0.7231 0.3200 0.138 Uiso 1 1 calc R U . . .
C21 C 0.2931(6) 0.6868(6) 0.4104(6) 0.115(5) Uani 1 1 d . U . . .
H21A H 0.2664 0.6601 0.4223 0.172 Uiso 1 1 calc R U . . .
H21B H 0.2775 0.7231 0.4128 0.172 Uiso 1 1 calc R U . . .
H21C H 0.3252 0.6846 0.4335 0.172 Uiso 1 1 calc R U . . .
C22 C 0.2927(4) 0.5085(4) 0.0979(4) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.3333(6) 0.5466(5) 0.0720(5) 0.094(4) Uani 1 1 d . . . . .
H23A H 0.3420 0.5758 0.0973 0.140 Uiso 1 1 calc R U . . .
H23B H 0.3178 0.5620 0.0390 0.140 Uiso 1 1 calc R U . . .
H23C H 0.3663 0.5267 0.0631 0.140 Uiso 1 1 calc R U . . .
C24 C 0.2396(5) 0.5380(5) 0.1077(5) 0.086(4) Uani 1 1 d . . . . .
H24A H 0.2464 0.5708 0.1289 0.128 Uiso 1 1 calc R U . . .
H24B H 0.2148 0.5144 0.1276 0.128 Uiso 1 1 calc R U . . .
H24C H 0.2233 0.5479 0.0730 0.128 Uiso 1 1 calc R U . . .
C25 C 0.2823(6) 0.4605(5) 0.0585(4) 0.095(4) Uani 1 1 d . . . . .
H25A H 0.3169 0.4446 0.0476 0.142 Uiso 1 1 calc R U . . .
H25B H 0.2632 0.4737 0.0264 0.142 Uiso 1 1 calc R U . . .
H25C H 0.2602 0.4331 0.0766 0.142 Uiso 1 1 calc R U . . .
Cl4 Cl 0.32681(9) 0.67319(9) 0.17319(9) 0.0517(9) Uani 1 3 d S T P . .
O1W O 0.5399(3) 0.4025(4) 0.5223(4) 0.097(3) 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
Mo1 N7 2.226(6) . ?
Mo1 N17 2.245(7) . ?
Mo1 S5 2.269(2) . ?
Mo1 S5 2.298(2) 9 ?
Mo1 S2 2.344(3) . ?
Mo1 Cl3 2.462(2) . ?
Mo1 Mo1 2.7680(11) 9 ?
Mo1 Mo1 2.7681(11) 5 ?
S2 Mo1 2.344(3) 9 ?
S2 Mo1 2.344(3) 5 ?
S5 Mo1 2.298(2) 5 ?
N7 C8 1.338(11) . ?
N7 C6 1.365(10) . ?
N17 C16 1.328(10) . ?
N17 C12 1.355(10) . ?
C6 C11 1.387(11) . ?
C6 C12 1.473(11) . ?
C8 C9 1.372(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(12) . ?
C10 C22 1.529(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(11) . ?
C13 C14 1.403(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(12) . ?
C14 C18 1.538(13) . ?
C15 C16 1.356(11) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C18 C20 1.495(16) . ?
C18 C21 1.520(17) . ?
C18 C19 1.573(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.521(15) . ?
C22 C24 1.523(14) . ?
C22 C25 1.558(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
N7 Mo1 N17 73.0(2) . . ?
N7 Mo1 S5 81.59(19) . . ?
N17 Mo1 S5 88.43(17) . . ?
N7 Mo1 S5 89.57(18) . 9 ?
N17 Mo1 S5 161.31(18) . 9 ?
S5 Mo1 S5 95.81(12) . 9 ?
N7 Mo1 S2 162.83(18) . . ?
N17 Mo1 S2 91.44(17) . . ?
S5 Mo1 S2 105.74(7) . . ?
S5 Mo1 S2 104.80(7) 9 . ?
N7 Mo1 Cl3 82.13(19) . . ?
N17 Mo1 Cl3 79.42(17) . . ?
S5 Mo1 Cl3 161.96(8) . . ?
S5 Mo1 Cl3 91.77(8) 9 . ?
S2 Mo1 Cl3 87.99(7) . . ?
N7 Mo1 Mo1 141.70(17) . 9 ?
N17 Mo1 Mo1 145.18(17) . 9 ?
S5 Mo1 Mo1 98.17(6) . 9 ?
S5 Mo1 Mo1 52.21(6) 9 9 ?
S2 Mo1 Mo1 53.81(5) . 9 ?
Cl3 Mo1 Mo1 99.41(6) . 9 ?
N7 Mo1 Mo1 134.63(18) . 5 ?
N17 Mo1 Mo1 99.63(17) . 5 ?
S5 Mo1 Mo1 53.18(6) . 5 ?
S5 Mo1 Mo1 97.46(6) 9 5 ?
S2 Mo1 Mo1 53.81(5) . 5 ?
Cl3 Mo1 Mo1 141.80(6) . 5 ?
Mo1 Mo1 Mo1 60.0 9 5 ?
Mo1 S2 Mo1 72.37(9) . 9 ?
Mo1 S2 Mo1 72.38(9) . 5 ?
Mo1 S2 Mo1 72.37(9) 9 5 ?
Mo1 S5 Mo1 74.62(7) . 5 ?
C8 N7 C6 118.2(7) . . ?
C8 N7 Mo1 124.8(6) . . ?
C6 N7 Mo1 117.0(5) . . ?
C16 N17 C12 118.3(7) . . ?
C16 N17 Mo1 124.7(5) . . ?
C12 N17 Mo1 116.8(5) . . ?
N7 C6 C11 120.1(8) . . ?
N7 C6 C12 116.2(7) . . ?
C11 C6 C12 123.7(7) . . ?
N7 C8 C9 123.7(8) . . ?
N7 C8 H8A 118.2 . . ?
C9 C8 H8A 118.2 . . ?
C8 C9 C10 119.3(9) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 117.0(8) . . ?
C11 C10 C22 122.0(8) . . ?
C9 C10 C22 120.9(8) . . ?
C10 C11 C6 121.6(8) . . ?
C10 C11 H11A 119.2 . . ?
C6 C11 H11A 119.2 . . ?
N17 C12 C13 121.0(8) . . ?
N17 C12 C6 115.5(7) . . ?
C13 C12 C6 123.3(7) . . ?
C12 C13 C14 121.3(8) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 115.2(8) . . ?
C15 C14 C18 120.9(8) . . ?
C13 C14 C18 123.7(8) . . ?
C16 C15 C14 120.6(8) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
N17 C16 C15 123.2(8) . . ?
N17 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C20 C18 C21 110.0(11) . . ?
C20 C18 C14 110.2(10) . . ?
C21 C18 C14 110.3(10) . . ?
C20 C18 C19 109.3(11) . . ?
C21 C18 C19 110.7(11) . . ?
C14 C18 C19 106.3(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.9(9) . . ?
C23 C22 C10 108.4(8) . . ?
C24 C22 C10 110.3(8) . . ?
C23 C22 C25 108.5(10) . . ?
C24 C22 C25 108.9(9) . . ?
C10 C22 C25 110.8(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C8 N7 C6 C11 1.7(12) . . . . ?
Mo1 N7 C6 C11 -176.2(6) . . . . ?
C8 N7 C6 C12 -175.7(8) . . . . ?
Mo1 N7 C6 C12 6.4(9) . . . . ?
C6 N7 C8 C9 -3.6(14) . . . . ?
Mo1 N7 C8 C9 174.2(8) . . . . ?
N7 C8 C9 C10 2.1(16) . . . . ?
C8 C9 C10 C11 1.3(14) . . . . ?
C8 C9 C10 C22 -179.8(9) . . . . ?
C9 C10 C11 C6 -3.1(14) . . . . ?
C22 C10 C11 C6 178.0(9) . . . . ?
N7 C6 C11 C10 1.7(13) . . . . ?
C12 C6 C11 C10 178.8(8) . . . . ?
C16 N17 C12 C13 -3.7(12) . . . . ?
Mo1 N17 C12 C13 171.7(7) . . . . ?
C16 N17 C12 C6 172.8(7) . . . . ?
Mo1 N17 C12 C6 -11.8(9) . . . . ?
N7 C6 C12 N17 3.6(11) . . . . ?
C11 C6 C12 N17 -173.6(8) . . . . ?
N7 C6 C12 C13 -179.9(8) . . . . ?
C11 C6 C12 C13 2.8(14) . . . . ?
N17 C12 C13 C14 0.2(14) . . . . ?
C6 C12 C13 C14 -176.1(9) . . . . ?
C12 C13 C14 C15 4.1(15) . . . . ?
C12 C13 C14 C18 178.5(11) . . . . ?
C13 C14 C15 C16 -5.1(15) . . . . ?
C18 C14 C15 C16 -179.6(11) . . . . ?
C12 N17 C16 C15 2.8(13) . . . . ?
Mo1 N17 C16 C15 -172.2(7) . . . . ?
C14 C15 C16 N17 1.8(15) . . . . ?
C15 C14 C18 C20 -158.6(11) . . . . ?
C13 C14 C18 C20 27.3(17) . . . . ?
C15 C14 C18 C21 -37.0(16) . . . . ?
C13 C14 C18 C21 149.0(12) . . . . ?
C15 C14 C18 C19 83.0(13) . . . . ?
C13 C14 C18 C19 -91.0(13) . . . . ?
C11 C10 C22 C23 76.4(12) . . . . ?
C9 C10 C22 C23 -102.4(11) . . . . ?
C11 C10 C22 C24 -43.9(13) . . . . ?
C9 C10 C22 C24 137.3(10) . . . . ?
C11 C10 C22 C25 -164.6(10) . . . . ?
C9 C10 C22 C25 16.6(14) . . . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.111








_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
