# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_IIa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 Mo N6 O3 S3'
_chemical_formula_weight         828.86

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'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.6005(5)
_cell_length_b                   13.6005(5)
_cell_length_c                   11.9425(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1913.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13548
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            13548
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         30.00
_reflns_number_total             3725
_reflns_number_gt                3026
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0365P)²+0.0000P] where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3725
_refine_ls_number_parameters     161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.6667 0.3333 0.77828(2) 0.01442(10) Uani 1 3 d S . .
S20 S 0.82507(5) 0.43976(5) 0.65313(4) 0.01804(13) Uani 1 1 d . . .
N12 N 0.90642(16) 0.48571(16) 0.85874(13) 0.0181(4) Uani 1 1 d . . .
O150 O 1.11176(15) 0.63622(16) 0.91241(12) 0.0278(4) Uani 1 1 d D . .
H150 H 1.0443(16) 0.583(2) 0.918(2) 0.039(9) Uiso 1 1 d D . .
N11 N 0.80151(15) 0.39911(16) 0.87925(13) 0.0174(4) Uani 1 1 d . . .
H11 H 0.7912 0.3681 0.9442 0.021 Uiso 1 1 calc R . .
C13 C 0.92702(18) 0.51709(19) 0.75199(15) 0.0158(4) Uani 1 1 d . . .
C14 C 1.04009(19) 0.61060(19) 0.72174(16) 0.0172(4) Uani 1 1 d . . .
C15 C 1.12713(19) 0.6655(2) 0.80204(16) 0.0205(5) Uani 1 1 d . . .
C16 C 1.2341(2) 0.7510(2) 0.77011(18) 0.0271(5) Uani 1 1 d . . .
H16 H 1.2907 0.7865 0.8238 0.033 Uiso 1 1 calc R . .
C19 C 1.0660(2) 0.6470(2) 0.60998(17) 0.0218(5) Uani 1 1 d . . .
H19 H 1.0098 0.6129 0.5557 0.026 Uiso 1 1 calc R . .
C17 C 1.2574(2) 0.7839(2) 0.65937(19) 0.0299(6) Uani 1 1 d . . .
H17 H 1.3297 0.8407 0.6387 0.036 Uiso 1 1 calc R . .
C18 C 1.1728(2) 0.7320(2) 0.57875(18) 0.0261(5) Uani 1 1 d . . .
H18 H 1.1881 0.7545 0.5043 0.031 Uiso 1 1 calc R . .
C25 C 0.8486(3) 0.0781(4) 0.8736(3) 0.0707(12) Uani 1 1 d . . .
H25 H 0.8253 0.0493 0.9454 0.085 Uiso 1 1 calc R . .
C23 C 0.8722(4) 0.0484(5) 0.6872(4) 0.0846(16) Uani 1 1 d . . .
H23 H 0.8656 -0.0008 0.6299 0.101 Uiso 1 1 calc R . .
C26 C 0.8917(4) 0.1926(4) 0.8537(4) 0.0725(13) Uani 1 1 d . . .
H26 H 0.8977 0.2414 0.9113 0.087 Uiso 1 1 calc R . .
C22 C 0.9136(4) 0.1576(6) 0.6642(4) 0.0931(18) Uani 1 1 d . . .
H22 H 0.9348 0.1835 0.5913 0.112 Uiso 1 1 calc R . .
C24 C 0.8400(3) 0.0080(3) 0.7896(4) 0.0717(12) Uani 1 1 d . . .
H24 H 0.8115 -0.0688 0.8037 0.086 Uiso 1 1 calc R . .
C21 C 0.9254(3) 0.2325(4) 0.7468(5) 0.0798(14) Uani 1 1 d . . .
H21 H 0.9559 0.3092 0.7307 0.096 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 N11 1.9943(17) 3_665 ?
Mo1 N11 1.9943(17) . ?
Mo1 N11 1.9943(17) 2_655 ?
Mo1 S20 2.4190(6) . ?
Mo1 S20 2.4191(5) 2_655 ?
Mo1 S20 2.4191(5) 3_665 ?
S20 C13 1.722(2) . ?
N12 C13 1.329(2) . ?
N12 N11 1.343(2) . ?
O150 C15 1.362(2) . ?
O150 H150 0.839(17) . ?
N11 H11 0.8600 . ?
C13 C14 1.469(3) . ?
C14 C19 1.406(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9300 . ?
C19 C18 1.381(3) . ?
C19 H19 0.9300 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C25 C24 1.348(6) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9300 . ?
C23 C24 1.323(6) . ?
C23 C22 1.327(7) . ?
C23 H23 0.9300 . ?
C26 C21 1.374(6) . ?
C26 H26 0.9300 . ?
C22 C21 1.367(6) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C21 H21 0.9300 . ?

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
N11 Mo1 N11 87.23(7) 3_665 . ?
N11 Mo1 N11 87.22(7) 3_665 2_655 ?
N11 Mo1 N11 87.23(7) . 2_655 ?
N11 Mo1 S20 142.46(5) 3_665 . ?
N11 Mo1 S20 76.18(5) . . ?
N11 Mo1 S20 124.52(6) 2_655 . ?
N11 Mo1 S20 124.52(6) 3_665 2_655 ?
N11 Mo1 S20 142.46(5) . 2_655 ?
N11 Mo1 S20 76.18(5) 2_655 2_655 ?
S20 Mo1 S20 85.836(19) . 2_655 ?
N11 Mo1 S20 76.18(5) 3_665 3_665 ?
N11 Mo1 S20 124.52(6) . 3_665 ?
N11 Mo1 S20 142.46(6) 2_655 3_665 ?
S20 Mo1 S20 85.836(19) . 3_665 ?
S20 Mo1 S20 85.835(19) 2_655 3_665 ?
C13 S20 Mo1 98.40(7) . . ?
C13 N12 N11 114.69(17) . . ?
C15 O150 H150 105.4(18) . . ?
N12 N11 Mo1 128.22(12) . . ?
N12 N11 H11 115.9 . . ?
Mo1 N11 H11 115.9 . . ?
N12 C13 C14 118.38(18) . . ?
N12 C13 S20 119.05(17) . . ?
C14 C13 S20 122.35(14) . . ?
C19 C14 C15 117.5(2) . . ?
C19 C14 C13 120.53(19) . . ?
C15 C14 C13 121.91(18) . . ?
O150 C15 C16 117.0(2) . . ?
O150 C15 C14 122.5(2) . . ?
C16 C15 C14 120.48(19) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C19 C14 121.7(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C21 C26 C25 118.3(4) . . ?
C21 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C22 C21 C26 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C26 C21 H21 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.566
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 903770'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_IIb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 Mo N6 O4 S3'
_chemical_formula_weight         691.67

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'
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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   7.7621(3)
_cell_length_b                   31.6938(14)
_cell_length_c                   12.2898(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3023.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21445
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1412
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            21445
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8805
_reflns_number_gt                6315
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0984P)²+0.0000P] where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_number_reflns         8805
_refine_ls_number_parameters     384
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.01172(6) 0.645112(15) 0.99526(4) 0.01996(12) Uani 1 1 d . . .
S11 S -0.0422(2) 0.59070(5) 0.85288(13) 0.0247(3) Uani 1 1 d . . .
C12 C 0.1730(9) 0.57597(19) 0.8430(5) 0.0234(13) Uani 1 1 d . . .
N13 N 0.2853(6) 0.59056(17) 0.9149(4) 0.0211(11) Uani 1 1 d D . .
N14 N 0.2215(6) 0.61838(15) 0.9884(4) 0.0216(10) Uani 1 1 d . . .
C15 C 0.2347(9) 0.5478(2) 0.7567(5) 0.0251(13) Uani 1 1 d . . .
C16 C 0.1255(10) 0.5370(2) 0.6715(6) 0.0356(17) Uani 1 1 d . . .
H16 H 0.0120 0.5464 0.6730 0.043 Uiso 1 1 calc R . .
C17 C 0.1815(11) 0.5122(2) 0.5825(6) 0.0376(18) Uani 1 1 d . . .
H17 H 0.1084 0.5064 0.5245 0.045 Uiso 1 1 calc R . .
C18 C 0.3505(11) 0.4966(2) 0.5846(7) 0.0412(19) Uani 1 1 d . . .
H18 H 0.3887 0.4792 0.5286 0.049 Uiso 1 1 calc R . .
C19 C 0.4610(9) 0.5067(2) 0.6689(6) 0.0297(15) Uani 1 1 d . . .
H19 H 0.5727 0.4960 0.6689 0.036 Uiso 1 1 calc R . .
C20 C 0.4074(9) 0.5326(2) 0.7541(6) 0.0260(14) Uani 1 1 d . . .
O21 O 0.5272(6) 0.54214(15) 0.8308(4) 0.0343(11) Uani 1 1 d D . .
H21 H 0.481(5) 0.5629(16) 0.863(6) 0.041 Uiso 1 1 d D . .
S31 S -0.1529(2) 0.59648(5) 1.12447(13) 0.0235(3) Uani 1 1 d . . .
C32 C -0.0964(9) 0.6230(2) 1.2426(5) 0.0240(13) Uani 1 1 d . . .
N34 N 0.0220(7) 0.66663(14) 1.1276(4) 0.0201(10) Uani 1 1 d . . .
N33 N -0.0077(7) 0.65908(16) 1.2310(4) 0.0236(10) Uani 1 1 d D . .
C35 C -0.1444(8) 0.6087(2) 1.3520(5) 0.0260(14) Uani 1 1 d . . .
C36 C -0.2226(9) 0.5683(2) 1.3670(6) 0.0294(15) Uani 1 1 d . . .
H36 H -0.2369 0.5504 1.3076 0.035 Uiso 1 1 calc R . .
C37 C -0.2773(10) 0.5554(2) 1.4685(5) 0.0333(17) Uani 1 1 d . . .
H37 H -0.3293 0.5291 1.4770 0.040 Uiso 1 1 calc R . .
C38 C -0.2544(10) 0.5819(3) 1.5590(6) 0.0351(17) Uani 1 1 d . . .
H38 H -0.2913 0.5730 1.6272 0.042 Uiso 1 1 calc R . .
C39 C -0.1785(10) 0.6205(2) 1.5478(6) 0.0336(16) Uani 1 1 d . . .
H39 H -0.1646 0.6378 1.6083 0.040 Uiso 1 1 calc R . .
C40 C -0.1209(9) 0.6343(2) 1.4444(5) 0.0266(14) Uani 1 1 d . . .
O41 O -0.0444(7) 0.67353(16) 1.4422(4) 0.0369(13) Uani 1 1 d D . .
H41 H -0.058(9) 0.6773(19) 1.3740(13) 0.044 Uiso 1 1 d D . .
S51 S -0.3146(2) 0.65854(5) 0.94448(13) 0.0222(3) Uani 1 1 d . . .
C52 C -0.2706(8) 0.6859(2) 0.8225(5) 0.0220(13) Uani 1 1 d . . .
N53 N -0.1244(7) 0.70400(16) 0.8029(4) 0.0220(11) Uani 1 1 d D . .
N54 N 0.0063(7) 0.69871(15) 0.8822(4) 0.0216(10) Uani 1 1 d . . .
C55 C -0.4097(8) 0.6902(2) 0.7423(5) 0.0209(12) Uani 1 1 d . . .
C56 C -0.5536(9) 0.6640(2) 0.7453(6) 0.0269(14) Uani 1 1 d . . .
H56 H -0.5579 0.6429 0.7980 0.032 Uiso 1 1 calc R . .
C57 C -0.6934(9) 0.6678(2) 0.6726(6) 0.0309(15) Uani 1 1 d . . .
H57 H -0.7864 0.6494 0.6757 0.037 Uiso 1 1 calc R . .
C58 C -0.6873(9) 0.6999(2) 0.5966(5) 0.0285(15) Uani 1 1 d . . .
H58 H -0.7800 0.7038 0.5497 0.034 Uiso 1 1 calc R . .
C59 C -0.5449(9) 0.7266(2) 0.5889(6) 0.0288(15) Uani 1 1 d . . .
H59 H -0.5429 0.7475 0.5359 0.035 Uiso 1 1 calc R . .
C60 C -0.4067(9) 0.7222(2) 0.6590(6) 0.0289(15) Uani 1 1 d . . .
O61 O -0.2718(7) 0.74903(16) 0.6474(4) 0.0379(13) Uani 1 1 d D . .
H61 H -0.202(8) 0.7407(19) 0.696(5) 0.045 Uiso 1 1 d D . .
C61 C 0.1258(8) 0.7277(2) 0.8795(6) 0.0227(13) Uani 1 1 d . . .
C62 C 0.2713(9) 0.7268(2) 0.9617(6) 0.0273(14) Uani 1 1 d . . .
H62A H 0.2915 0.6982 0.9843 0.041 Uiso 1 1 calc R . .
H62B H 0.2405 0.7435 1.0237 0.041 Uiso 1 1 calc R . .
H62C H 0.3739 0.7380 0.9291 0.041 Uiso 1 1 calc R . .
C63 C 0.1231(9) 0.7644(2) 0.8012(6) 0.0323(16) Uani 1 1 d . . .
H63A H 0.0476 0.7859 0.8286 0.048 Uiso 1 1 calc R . .
H63B H 0.0826 0.7550 0.7315 0.048 Uiso 1 1 calc R . .
H63C H 0.2373 0.7757 0.7938 0.048 Uiso 1 1 calc R . .
C92 C 0.3866(9) 0.6223(2) 0.2682(6) 0.0334(17) Uani 1 1 d . . .
C93 C 0.3247(14) 0.5777(4) 0.2729(10) 0.071(3) Uani 1 1 d . . .
H93A H 0.3329 0.5653 0.2019 0.106 Uiso 1 1 calc R . .
H93B H 0.2069 0.5772 0.2967 0.106 Uiso 1 1 calc R . .
H93C H 0.3945 0.5620 0.3231 0.106 Uiso 1 1 calc R . .
O91 O 0.4099(6) 0.64046(19) 0.1806(4) 0.0382(13) Uani 1 1 d . . .
C94 C 0.4142(11) 0.6445(3) 0.3723(6) 0.048(2) Uani 1 1 d . . .
H94A H 0.4496 0.6730 0.3582 0.072 Uiso 1 1 calc R . .
H94B H 0.5021 0.6303 0.4132 0.072 Uiso 1 1 calc R . .
H94C H 0.3089 0.6447 0.4133 0.072 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 N34 1.783(5) . ?
Mo1 N14 2.000(5) . ?
Mo1 N54 2.199(5) . ?
Mo1 S11 2.4682(16) . ?
Mo1 S31 2.4693(17) . ?
Mo1 S51 2.4697(17) . ?
S11 C12 1.738(7) . ?
C12 N13 1.325(8) . ?
C12 C15 1.466(9) . ?
N13 N14 1.356(7) . ?
C15 C16 1.390(10) . ?
C15 C20 1.425(9) . ?
C16 C17 1.416(10) . ?
C17 C18 1.402(11) . ?
C18 C19 1.383(11) . ?
C19 C20 1.394(9) . ?
C20 O21 1.359(8) . ?
S31 C32 1.734(7) . ?
C32 N33 1.342(8) . ?
C32 C35 1.466(9) . ?
N34 N33 1.313(7) . ?
C35 C40 1.407(10) . ?
C35 C36 1.430(10) . ?
C36 C37 1.380(9) . ?
C37 C38 1.405(11) . ?
C38 C39 1.365(11) . ?
C39 C40 1.417(9) . ?
C40 O41 1.379(9) . ?
S51 C52 1.766(6) . ?
C52 N53 1.294(8) . ?
C52 C55 1.468(9) . ?
N53 N54 1.416(8) . ?
N54 C61 1.306(8) . ?
C55 C56 1.392(9) . ?
C55 C60 1.443(9) . ?
C56 C57 1.411(9) . ?
C57 C58 1.381(10) . ?
C58 C59 1.395(10) . ?
C59 C60 1.383(9) . ?
C60 O61 1.356(8) . ?
C61 C63 1.510(10) . ?
C61 C62 1.515(9) . ?
C92 O91 1.235(10) . ?
C92 C94 1.476(10) . ?
C92 C93 1.493(13) . ?

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
N34 Mo1 N14 93.9(2) . . ?
N34 Mo1 N54 105.77(19) . . ?
N14 Mo1 N54 104.1(2) . . ?
N34 Mo1 S11 158.13(15) . . ?
N14 Mo1 S11 76.16(15) . . ?
N54 Mo1 S11 95.61(13) . . ?
N34 Mo1 S31 73.57(16) . . ?
N14 Mo1 S31 99.46(15) . . ?
N54 Mo1 S31 156.45(16) . . ?
S11 Mo1 S31 88.70(6) . . ?
N34 Mo1 S51 107.71(18) . . ?
N14 Mo1 S51 157.49(16) . . ?
N54 Mo1 S51 76.57(15) . . ?
S11 Mo1 S51 81.38(5) . . ?
S31 Mo1 S51 81.24(6) . . ?
C12 S11 Mo1 98.3(2) . . ?
N13 C12 C15 118.6(6) . . ?
N13 C12 S11 119.5(5) . . ?
C15 C12 S11 121.9(5) . . ?
C12 N13 N14 115.5(5) . . ?
N13 N14 Mo1 129.4(4) . . ?
C16 C15 C20 118.2(6) . . ?
C16 C15 C12 119.7(6) . . ?
C20 C15 C12 122.0(6) . . ?
C15 C16 C17 122.1(7) . . ?
C18 C17 C16 118.0(7) . . ?
C19 C18 C17 120.9(7) . . ?
C18 C19 C20 120.9(7) . . ?
O21 C20 C19 116.6(6) . . ?
O21 C20 C15 123.5(6) . . ?
C19 C20 C15 119.9(6) . . ?
C32 S31 Mo1 97.1(2) . . ?
N33 C32 C35 119.4(6) . . ?
N33 C32 S31 117.0(5) . . ?
C35 C32 S31 123.6(5) . . ?
N33 N34 Mo1 141.9(4) . . ?
N34 N33 C32 110.3(5) . . ?
C40 C35 C36 117.8(6) . . ?
C40 C35 C32 121.9(6) . . ?
C36 C35 C32 120.2(6) . . ?
C37 C36 C35 120.8(7) . . ?
C36 C37 C38 120.0(7) . . ?
C39 C38 C37 120.8(7) . . ?
C38 C39 C40 120.1(6) . . ?
O41 C40 C35 124.0(6) . . ?
O41 C40 C39 115.6(6) . . ?
C35 C40 C39 120.4(6) . . ?
C52 S51 Mo1 96.6(2) . . ?
N53 C52 C55 118.7(6) . . ?
N53 C52 S51 123.1(5) . . ?
C55 C52 S51 118.2(4) . . ?
C52 N53 N54 116.6(5) . . ?
C61 N54 N53 114.1(5) . . ?
C61 N54 Mo1 127.2(5) . . ?
N53 N54 Mo1 118.7(4) . . ?
C56 C55 C60 116.8(6) . . ?
C56 C55 C52 121.2(6) . . ?
C60 C55 C52 121.9(6) . . ?
C55 C56 C57 123.3(6) . . ?
C58 C57 C56 117.8(6) . . ?
C57 C58 C59 121.3(6) . . ?
C60 C59 C58 120.8(6) . . ?
O61 C60 C59 118.1(6) . . ?
O61 C60 C55 121.9(6) . . ?
C59 C60 C55 120.0(6) . . ?
N54 C61 C63 123.2(6) . . ?
N54 C61 C62 119.9(6) . . ?
C63 C61 C62 116.7(6) . . ?
O91 C92 C94 120.9(8) . . ?
O91 C92 C93 121.5(7) . . ?
C94 C92 C93 117.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.466
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.149
_database_code_depnum_ccdc_archive 'CCDC 903771'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_IIc

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Mo2 N2 O9 S3'
_chemical_formula_weight         696.42

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2719(4)
_cell_length_b                   8.8902(7)
_cell_length_c                   10.5788(7)
_cell_angle_alpha                68.497(7)
_cell_angle_beta                 87.429(5)
_cell_angle_gamma                71.028(6)
_cell_volume                     599.59(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4273
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      29.99

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             346
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            4273
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         29.99
_reflns_number_total             3361
_reflns_number_gt                3008
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0587P)²+1.7427P] where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3361
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_restrained_S_all      0.762
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 1.0351(3) -0.2293(2) 0.33986(19) 0.0225(4) Uani 1 1 d . . .
C12 C 1.1915(4) -0.3531(3) 0.3232(3) 0.0238(5) Uani 1 1 d . . .
C13 C 1.2805(4) -0.3273(4) 0.1991(3) 0.0275(6) Uani 1 1 d . . .
C14 C 1.4529(5) -0.4602(6) 0.1961(5) 0.0518(12) Uani 1 1 d . . .
H14 H 1.5163 -0.4460 0.1163 0.062 Uiso 1 1 calc R . .
C15 C 1.5282(5) -0.6094(5) 0.3082(7) 0.0660(17) Uani 1 1 d . . .
H15 H 1.6401 -0.6952 0.3039 0.079 Uiso 1 1 calc R . .
C16 C 1.4353(6) -0.6298(4) 0.4271(6) 0.0607(15) Uani 1 1 d . . .
H16 H 1.4862 -0.7305 0.5027 0.073 Uiso 1 1 calc R . .
C17 C 1.2687(5) -0.5046(4) 0.4367(4) 0.0370(8) Uani 1 1 d . . .
H17 H 1.2087 -0.5209 0.5179 0.044 Uiso 1 1 calc R . .
C18 C 1.2075(4) -0.1718(4) 0.0765(3) 0.0270(6) Uani 1 1 d . . .
S19 S 1.3957(2) -0.1555(2) -0.02902(14) 0.0230(3) Uani 0.50 1 d P . .
O19 O 1.3035(7) -0.1130(5) -0.0308(4) 0.0211(8) Uani 0.50 1 d P . .
N20 N 1.0240(4) -0.0722(3) 0.0608(2) 0.0240(5) Uani 1 1 d . . .
C23 C 1.1444(8) 0.2999(6) 0.1412(4) 0.0587(12) Uani 1 1 d . . .
H23A H 1.1112 0.3231 0.0476 0.088 Uiso 1 1 calc R . .
H23B H 1.2739 0.3023 0.1510 0.088 Uiso 1 1 calc R . .
H23C H 1.0535 0.3854 0.1691 0.088 Uiso 1 1 calc R . .
C24 C 1.1814(4) 0.0960(4) 0.4079(3) 0.0276(6) Uani 1 1 d . . .
H24A H 1.0847 0.1923 0.4196 0.041 Uiso 1 1 calc R . .
H24B H 1.3085 0.1048 0.4142 0.041 Uiso 1 1 calc R . .
H24C H 1.1763 -0.0081 0.4777 0.041 Uiso 1 1 calc R . .
O1 O 0.7589(3) -0.2492(3) 0.1845(2) 0.0319(5) Uani 1 1 d . . .
O3 O 0.6220(3) -0.0245(3) 0.3135(2) 0.0336(5) Uani 1 1 d . . .
O21 O 0.9171(3) 0.1159(3) 0.2347(2) 0.0285(4) Uani 1 1 d . . .
Mo1 Mo 0.80229(3) -0.08879(3) 0.21594(2) 0.01961(8) Uani 1 1 d . . .
S22 S 1.13443(10) 0.09387(9) 0.24512(7) 0.02380(14) 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
O11 C12 1.359(3) . ?
O11 Mo1 1.9415(19) . ?
C12 C17 1.398(4) . ?
C12 C13 1.412(4) . ?
C13 C14 1.425(4) . ?
C13 C18 1.465(5) . ?
C14 C15 1.378(7) . ?
C15 C16 1.381(8) . ?
C16 C17 1.383(5) . ?
C18 N20 1.318(4) . ?
C18 O19 1.334(5) . ?
C18 S19 1.736(3) . ?
S19 O19 0.651(4) . ?
S19 Mo1 2.4028(16) 2_755 ?
O19 Mo1 2.076(4) 2_755 ?
N20 N20 1.400(5) 2_755 ?
N20 Mo1 2.248(2) . ?
C23 S22 1.781(4) . ?
C24 S22 1.778(3) . ?
O1 Mo1 1.701(2) . ?
O3 Mo1 1.713(2) . ?
O21 S22 1.532(2) . ?
O21 Mo1 2.306(2) . ?
Mo1 O19 2.076(4) 2_755 ?
Mo1 S19 2.4027(16) 2_755 ?

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
C12 O11 Mo1 127.50(17) . . ?
O11 C12 C17 117.2(3) . . ?
O11 C12 C13 121.8(3) . . ?
C17 C12 C13 120.9(3) . . ?
C12 C13 C14 117.2(3) . . ?
C12 C13 C18 123.7(2) . . ?
C14 C13 C18 119.2(3) . . ?
C15 C14 C13 121.7(4) . . ?
C14 C15 C16 119.2(3) . . ?
C15 C16 C17 121.8(4) . . ?
C16 C17 C12 119.3(4) . . ?
N20 C18 O19 111.4(3) . . ?
N20 C18 C13 120.3(2) . . ?
O19 C18 C13 128.3(3) . . ?
N20 C18 S19 130.8(3) . . ?
O19 C18 S19 19.38(19) . . ?
C13 C18 S19 108.9(2) . . ?
O19 S19 C18 42.8(4) . . ?
O19 S19 Mo1 52.9(4) . 2_755 ?
C18 S19 Mo1 95.60(13) . 2_755 ?
S19 O19 C18 117.8(5) . . ?
S19 O19 Mo1 112.6(5) . 2_755 ?
C18 O19 Mo1 129.4(3) . 2_755 ?
C18 N20 N20 113.7(3) . 2_755 ?
C18 N20 Mo1 127.48(19) . . ?
N20 N20 Mo1 118.1(2) 2_755 . ?
S22 O21 Mo1 123.39(11) . . ?
O1 Mo1 O3 105.90(11) . . ?
O1 Mo1 O11 97.35(10) . . ?
O3 Mo1 O11 106.26(9) . . ?
O1 Mo1 O19 100.58(14) . 2_755 ?
O3 Mo1 O19 98.85(15) . 2_755 ?
O11 Mo1 O19 143.66(14) . 2_755 ?
O1 Mo1 N20 91.47(9) . . ?
O3 Mo1 N20 159.33(11) . . ?
O11 Mo1 N20 81.93(8) . . ?
O19 Mo1 N20 66.33(14) 2_755 . ?
O1 Mo1 O21 168.23(9) . . ?
O3 Mo1 O21 85.86(10) . . ?
O11 Mo1 O21 78.26(8) . . ?
O19 Mo1 O21 77.81(13) 2_755 . ?
N20 Mo1 O21 77.15(8) . . ?
O1 Mo1 S19 100.17(9) . 2_755 ?
O3 Mo1 S19 85.09(9) . 2_755 ?
O11 Mo1 S19 155.61(7) . 2_755 ?
O19 Mo1 S19 14.49(11) 2_755 2_755 ?
N20 Mo1 S19 80.80(7) . 2_755 ?
O21 Mo1 S19 81.20(6) . 2_755 ?
O21 S22 C24 105.20(13) . . ?
O21 S22 C23 103.70(19) . . ?
C24 S22 C23 98.95(17) . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 903772'
